Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1920. 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 14-Dec-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2 \Chair_TS_opt+frq_6-31.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d,p) geom=connectivity ----------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- Chair TS 6-31 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.35702 -0.05618 -0.47838 H 1.85583 -0.98466 -0.69411 C 0.48 0.45403 -1.42754 H 0.53844 0.09308 -2.43951 H 0.17204 1.48029 -1.3501 C 1.27772 0.35438 0.84651 H 1.94427 -0.08279 1.56925 H 1.01693 1.37483 1.05797 C -1.35702 0.05618 0.47838 H -1.85583 0.98466 0.69411 C -0.48 -0.45403 1.42754 H -0.53844 -0.09308 2.43951 H -0.17204 -1.48029 1.3501 C -1.27772 -0.35438 -0.84651 H -1.94427 0.08279 -1.56925 H -1.01693 -1.37483 -1.05797 Add virtual bond connecting atoms C11 and C6 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C3 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3894 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.0201 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.0201 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3894 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0743 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.2035 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.2112 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.4592 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0143 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.85 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 101.8764 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8178 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 100.5754 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 96.4381 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 119.0207 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.8347 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 101.8708 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8348 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 100.5579 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 96.4471 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.2035 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.2112 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.4592 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 101.8764 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 100.5754 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 96.4381 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 119.0143 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.85 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8178 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 101.8708 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 100.5579 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 96.4471 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 119.0207 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 118.8347 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8348 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.1085 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.4922 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 91.2271 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -177.7718 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 35.8445 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) -68.4362 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 18.0847 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 164.4889 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -91.2285 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 177.7465 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -35.8494 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) 68.4332 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) 55.0026 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) 177.9209 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) -66.3105 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) 177.9225 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) -59.1592 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) 56.6094 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) -66.3252 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) 56.5931 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) 172.3617 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) -55.0026 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) -177.9225 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) 66.3252 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) -177.9209 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) 59.1592 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) -56.5931 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) 66.3105 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) -56.6094 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) -172.3617 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) -91.2271 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 18.1085 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 164.4922 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) 68.4362 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 177.7718 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -35.8445 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) 91.2285 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -18.0847 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -164.4889 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) -68.4332 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -177.7465 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 35.8494 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.357024 -0.056177 -0.478382 2 1 0 1.855832 -0.984660 -0.694109 3 6 0 0.479996 0.454030 -1.427541 4 1 0 0.538436 0.093083 -2.439509 5 1 0 0.172035 1.480289 -1.350100 6 6 0 1.277717 0.354377 0.846506 7 1 0 1.944270 -0.082789 1.569245 8 1 0 1.016925 1.374829 1.057974 9 6 0 -1.357024 0.056177 0.478382 10 1 0 -1.855832 0.984660 0.694109 11 6 0 -0.479996 -0.454030 1.427541 12 1 0 -0.538436 -0.093083 2.439509 13 1 0 -0.172035 -1.480289 1.350100 14 6 0 -1.277717 -0.354377 -0.846506 15 1 0 -1.944270 0.082789 -1.569245 16 1 0 -1.016925 -1.374829 -1.057974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075838 0.000000 3 C 1.389386 2.121480 0.000000 4 H 2.130348 2.437926 1.076001 0.000000 5 H 2.127162 3.056382 1.074265 1.801500 0.000000 6 C 1.389306 2.121493 2.411966 3.378270 2.704679 7 H 2.130339 2.438025 3.378313 4.251754 3.755876 8 H 2.126931 3.056264 2.704431 3.755557 2.554169 9 C 2.879944 3.574985 2.676840 3.479687 2.776592 10 H 3.574985 4.425135 3.199853 4.043141 2.921760 11 C 2.676840 3.199853 3.146053 4.036163 3.447031 12 H 3.479687 4.043141 4.036163 4.999913 4.164301 13 H 2.776592 2.921760 3.447031 4.164301 4.021752 14 C 2.676994 3.199939 2.020069 2.456886 2.391942 15 H 3.479632 4.043029 2.456617 2.630835 2.545541 16 H 2.776761 2.921877 2.392086 2.546086 3.106552 6 7 8 9 10 6 C 0.000000 7 H 1.075992 0.000000 8 H 1.074269 1.801671 0.000000 9 C 2.676994 3.479632 2.776761 0.000000 10 H 3.199939 4.043029 2.921877 1.075838 0.000000 11 C 2.020069 2.456617 2.392086 1.389386 2.121480 12 H 2.456886 2.630835 2.546086 2.130348 2.437926 13 H 2.391942 2.545541 3.106552 2.127162 3.056382 14 C 3.146246 4.036188 3.447112 1.389306 2.121493 15 H 4.036188 4.999828 4.164171 2.130339 2.438025 16 H 3.447112 4.164171 4.021741 2.126931 3.056264 11 12 13 14 15 11 C 0.000000 12 H 1.076001 0.000000 13 H 1.074265 1.801500 0.000000 14 C 2.411966 3.378270 2.704679 0.000000 15 H 3.378313 4.251754 3.755876 1.075992 0.000000 16 H 2.704431 3.755557 2.554169 1.074269 1.801671 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.357024 -0.056177 -0.478382 2 1 0 1.855832 -0.984660 -0.694109 3 6 0 0.479996 0.454030 -1.427541 4 1 0 0.538436 0.093083 -2.439509 5 1 0 0.172035 1.480289 -1.350100 6 6 0 1.277717 0.354377 0.846506 7 1 0 1.944270 -0.082789 1.569245 8 1 0 1.016925 1.374829 1.057974 9 6 0 -1.357024 0.056177 0.478382 10 1 0 -1.855832 0.984660 0.694109 11 6 0 -0.479996 -0.454030 1.427541 12 1 0 -0.538436 -0.093083 2.439509 13 1 0 -0.172035 -1.480289 1.350100 14 6 0 -1.277717 -0.354377 -0.846506 15 1 0 -1.944270 0.082789 -1.569245 16 1 0 -1.016925 -1.374829 -1.057974 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5918654 4.0332952 2.4718781 Standard basis: 6-31G(d,p) (6D, 7F) There are 70 symmetry adapted cartesian basis functions of AG symmetry. There are 70 symmetry adapted cartesian basis functions of AU symmetry. There are 70 symmetry adapted basis functions of AG symmetry. There are 70 symmetry adapted basis functions of AU symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7647993515 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.65D-03 NBF= 70 70 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 70 70 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=73174084. 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) = -234.569839076 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 140 NOA= 23 NOB= 23 NVA= 117 NVB= 117 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=73099816. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 9.97D-15 3.70D-09 XBig12= 1.24D-01 1.81D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 9.97D-15 3.70D-09 XBig12= 8.91D-03 2.80D-02. 24 vectors produced by pass 2 Test12= 9.97D-15 3.70D-09 XBig12= 2.04D-04 2.70D-03. 24 vectors produced by pass 3 Test12= 9.97D-15 3.70D-09 XBig12= 1.33D-06 1.92D-04. 24 vectors produced by pass 4 Test12= 9.97D-15 3.70D-09 XBig12= 5.05D-09 1.54D-05. 23 vectors produced by pass 5 Test12= 9.97D-15 3.70D-09 XBig12= 1.24D-11 8.22D-07. 7 vectors produced by pass 6 Test12= 9.97D-15 3.70D-09 XBig12= 3.17D-14 3.48D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 150 with 27 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18111 -10.18111 -10.18110 -10.18110 -10.16475 Alpha occ. eigenvalues -- -10.16475 -0.80977 -0.75438 -0.69866 -0.63346 Alpha occ. eigenvalues -- -0.55623 -0.54479 -0.47381 -0.45356 -0.43485 Alpha occ. eigenvalues -- -0.40513 -0.37331 -0.36303 -0.35820 -0.35096 Alpha occ. eigenvalues -- -0.33717 -0.25223 -0.19919 Alpha virt. eigenvalues -- 0.00198 0.04951 0.11088 0.11470 0.13330 Alpha virt. eigenvalues -- 0.14279 0.15251 0.15835 0.19300 0.19535 Alpha virt. eigenvalues -- 0.20341 0.20545 0.22915 0.31280 0.31861 Alpha virt. eigenvalues -- 0.35992 0.36401 0.49893 0.50208 0.50423 Alpha virt. eigenvalues -- 0.52295 0.57242 0.57333 0.60461 0.62018 Alpha virt. eigenvalues -- 0.63073 0.65422 0.67238 0.72525 0.74782 Alpha virt. eigenvalues -- 0.79157 0.79959 0.80289 0.83120 0.84300 Alpha virt. eigenvalues -- 0.85414 0.86231 0.89327 0.92775 0.93456 Alpha virt. eigenvalues -- 0.94042 0.95530 0.96695 1.06053 1.15477 Alpha virt. eigenvalues -- 1.15979 1.20170 1.20941 1.35048 1.35852 Alpha virt. eigenvalues -- 1.36379 1.45671 1.46583 1.48593 1.52340 Alpha virt. eigenvalues -- 1.56821 1.59898 1.69709 1.73593 1.75065 Alpha virt. eigenvalues -- 1.83710 1.90320 1.95203 1.95300 1.98417 Alpha virt. eigenvalues -- 2.01167 2.04267 2.05772 2.09305 2.11163 Alpha virt. eigenvalues -- 2.13216 2.16585 2.19294 2.21761 2.23776 Alpha virt. eigenvalues -- 2.25404 2.32967 2.36455 2.37238 2.37481 Alpha virt. eigenvalues -- 2.40542 2.44494 2.45414 2.47668 2.49995 Alpha virt. eigenvalues -- 2.52789 2.58423 2.58537 2.59234 2.60763 Alpha virt. eigenvalues -- 2.62360 2.64895 2.68850 2.84180 2.85896 Alpha virt. eigenvalues -- 2.86145 2.88538 2.91589 2.92690 3.05731 Alpha virt. eigenvalues -- 3.09349 3.25099 3.30186 3.35416 3.35797 Alpha virt. eigenvalues -- 3.44001 3.45277 3.51924 3.54324 3.70133 Alpha virt. eigenvalues -- 3.71399 4.24277 4.37864 4.42897 4.63635 Alpha virt. eigenvalues -- 4.64994 4.70408 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.762825 0.391358 0.560141 -0.027823 -0.033827 0.560192 2 H 0.391358 0.646879 -0.053189 -0.008322 0.006117 -0.053192 3 C 0.560141 -0.053189 4.982951 0.371905 0.388993 -0.050896 4 H -0.027823 -0.008322 0.371905 0.610296 -0.043864 0.005778 5 H -0.033827 0.006117 0.388993 -0.043864 0.603470 -0.009820 6 C 0.560192 -0.053192 -0.050896 0.005778 -0.009820 4.982808 7 H -0.027837 -0.008322 0.005781 -0.000249 -0.000087 0.371917 8 H -0.033837 0.006119 -0.009827 -0.000087 0.005258 0.389002 9 C -0.050599 -0.000362 -0.038364 0.001899 -0.007214 -0.038377 10 H -0.000362 0.000030 -0.001249 -0.000048 0.001650 -0.001250 11 C -0.038364 -0.001249 -0.023587 0.000656 -0.000369 0.138326 12 H 0.001899 -0.000048 0.000656 -0.000002 -0.000045 -0.008960 13 H -0.007214 0.001650 -0.000369 -0.000045 0.000088 -0.020348 14 C -0.038377 -0.001250 0.138326 -0.008960 -0.020348 -0.023574 15 H 0.001899 -0.000048 -0.008974 -0.000910 -0.002437 0.000656 16 H -0.007212 0.001650 -0.020331 -0.002435 0.002375 -0.000370 7 8 9 10 11 12 1 C -0.027837 -0.033837 -0.050599 -0.000362 -0.038364 0.001899 2 H -0.008322 0.006119 -0.000362 0.000030 -0.001249 -0.000048 3 C 0.005781 -0.009827 -0.038364 -0.001249 -0.023587 0.000656 4 H -0.000249 -0.000087 0.001899 -0.000048 0.000656 -0.000002 5 H -0.000087 0.005258 -0.007214 0.001650 -0.000369 -0.000045 6 C 0.371917 0.389002 -0.038377 -0.001250 0.138326 -0.008960 7 H 0.610282 -0.043849 0.001899 -0.000048 -0.008974 -0.000910 8 H -0.043849 0.603449 -0.007212 0.001650 -0.020331 -0.002435 9 C 0.001899 -0.007212 4.762825 0.391358 0.560141 -0.027823 10 H -0.000048 0.001650 0.391358 0.646879 -0.053189 -0.008322 11 C -0.008974 -0.020331 0.560141 -0.053189 4.982951 0.371905 12 H -0.000910 -0.002435 -0.027823 -0.008322 0.371905 0.610296 13 H -0.002437 0.002375 -0.033827 0.006117 0.388993 -0.043864 14 C 0.000656 -0.000370 0.560192 -0.053192 -0.050896 0.005778 15 H -0.000002 -0.000045 -0.027837 -0.008322 0.005781 -0.000249 16 H -0.000045 0.000088 -0.033837 0.006119 -0.009827 -0.000087 13 14 15 16 1 C -0.007214 -0.038377 0.001899 -0.007212 2 H 0.001650 -0.001250 -0.000048 0.001650 3 C -0.000369 0.138326 -0.008974 -0.020331 4 H -0.000045 -0.008960 -0.000910 -0.002435 5 H 0.000088 -0.020348 -0.002437 0.002375 6 C -0.020348 -0.023574 0.000656 -0.000370 7 H -0.002437 0.000656 -0.000002 -0.000045 8 H 0.002375 -0.000370 -0.000045 0.000088 9 C -0.033827 0.560192 -0.027837 -0.033837 10 H 0.006117 -0.053192 -0.008322 0.006119 11 C 0.388993 -0.050896 0.005781 -0.009827 12 H -0.043864 0.005778 -0.000249 -0.000087 13 H 0.603470 -0.009820 -0.000087 0.005258 14 C -0.009820 4.982808 0.371917 0.389002 15 H -0.000087 0.371917 0.610282 -0.043849 16 H 0.005258 0.389002 -0.043849 0.603449 Mulliken charges: 1 1 C -0.012863 2 H 0.072178 3 C -0.241967 4 H 0.102212 5 H 0.110058 6 C -0.241895 7 H 0.102225 8 H 0.110052 9 C -0.012863 10 H 0.072178 11 C -0.241967 12 H 0.102212 13 H 0.110058 14 C -0.241895 15 H 0.102225 16 H 0.110052 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.059315 3 C -0.029697 6 C -0.029618 9 C 0.059315 11 C -0.029697 14 C -0.029618 APT charges: 1 1 C -0.394427 2 H 0.389084 3 C -0.792414 4 H 0.464969 5 H 0.330064 6 C -0.792175 7 H 0.464905 8 H 0.329994 9 C -0.394427 10 H 0.389084 11 C -0.792414 12 H 0.464969 13 H 0.330064 14 C -0.792175 15 H 0.464905 16 H 0.329994 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.005343 3 C 0.002619 6 C 0.002724 9 C -0.005343 11 C 0.002619 14 C 0.002724 Electronic spatial extent (au): = 567.5269 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.8781 YY= -36.8324 ZZ= -36.0672 XY= -2.3469 XZ= 1.7936 YZ= 0.7625 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9522 YY= 1.0934 ZZ= 1.8587 XY= -2.3469 XZ= 1.7936 YZ= 0.7625 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -363.6075 YYYY= -98.7783 ZZZZ= -314.3873 XXXY= -30.2251 XXXZ= 11.8536 YYYX= -18.8420 YYYZ= 11.6742 ZZZX= 4.4912 ZZZY= 13.5142 XXYY= -76.0258 XXZZ= -111.7404 YYZZ= -71.8528 XXYZ= 6.0149 YYXZ= 1.5347 ZZXY= -9.1130 N-N= 2.317647993515D+02 E-N=-1.005971782763D+03 KE= 2.325314486921D+02 Symmetry AG KE= 1.147314537285D+02 Symmetry AU KE= 1.177999949636D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.658 -4.390 76.780 -1.982 -0.470 123.220 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007353506 0.005128912 -0.002413661 2 1 0.003531659 -0.008776638 -0.001629213 3 6 -0.004750743 -0.004528632 -0.000934571 4 1 0.001205560 -0.001653229 -0.008348115 5 1 -0.002127216 0.008427339 0.000091121 6 6 -0.003410563 -0.004696139 0.003399021 7 1 0.006132761 -0.002248132 0.005608192 8 1 -0.001474995 0.008355374 0.001932318 9 6 -0.007353506 -0.005128912 0.002413661 10 1 -0.003531659 0.008776638 0.001629213 11 6 0.004750743 0.004528632 0.000934571 12 1 -0.001205560 0.001653229 0.008348115 13 1 0.002127216 -0.008427339 -0.000091121 14 6 0.003410563 0.004696139 -0.003399021 15 1 -0.006132761 0.002248132 -0.005608192 16 1 0.001474995 -0.008355374 -0.001932318 ------------------------------------------------------------------- Cartesian Forces: Max 0.008776638 RMS 0.004859791 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012053514 RMS 0.003975183 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03917 0.00508 0.00803 0.00998 0.01207 Eigenvalues --- 0.01532 0.02518 0.02612 0.03823 0.03936 Eigenvalues --- 0.04109 0.04282 0.05257 0.05352 0.05404 Eigenvalues --- 0.05510 0.05596 0.05782 0.06088 0.06713 Eigenvalues --- 0.06883 0.07226 0.08183 0.10777 0.11758 Eigenvalues --- 0.13643 0.14532 0.15300 0.37262 0.37776 Eigenvalues --- 0.37884 0.37966 0.37971 0.38073 0.38086 Eigenvalues --- 0.38326 0.38396 0.38435 0.38592 0.45222 Eigenvalues --- 0.48932 0.51661 Eigenvectors required to have negative eigenvalues: R9 R6 D41 D10 D35 1 0.56636 -0.56636 -0.11269 -0.11269 -0.11236 D4 D32 D1 D38 D7 1 -0.11236 -0.10977 -0.10977 -0.10958 -0.10958 RFO step: Lambda0=0.000000000D+00 Lambda=-3.96799163D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01627905 RMS(Int)= 0.00035360 Iteration 2 RMS(Cart)= 0.00026310 RMS(Int)= 0.00020953 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00020953 ClnCor: largest displacement from symmetrization is 2.54D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03304 0.00954 0.00000 0.02494 0.02494 2.05798 R2 2.62556 0.01194 0.00000 0.02618 0.02618 2.65174 R3 2.62541 0.01205 0.00000 0.02638 0.02638 2.65179 R4 2.03335 0.00847 0.00000 0.02249 0.02249 2.05583 R5 2.03007 0.00867 0.00000 0.02323 0.02323 2.05330 R6 3.81738 0.00314 0.00000 -0.02597 -0.02597 3.79141 R7 2.03333 0.00848 0.00000 0.02253 0.02253 2.05586 R8 2.03007 0.00867 0.00000 0.02325 0.02325 2.05332 R9 3.81738 0.00314 0.00000 -0.02597 -0.02597 3.79141 R10 2.03304 0.00954 0.00000 0.02494 0.02494 2.05798 R11 2.62556 0.01194 0.00000 0.02618 0.02618 2.65174 R12 2.62541 0.01205 0.00000 0.02638 0.02638 2.65179 R13 2.03335 0.00847 0.00000 0.02249 0.02249 2.05583 R14 2.03007 0.00867 0.00000 0.02323 0.02323 2.05330 R15 2.03333 0.00848 0.00000 0.02253 0.02253 2.05586 R16 2.03007 0.00867 0.00000 0.02325 0.02325 2.05332 A1 2.06304 -0.00024 0.00000 -0.00640 -0.00668 2.05636 A2 2.06318 -0.00023 0.00000 -0.00637 -0.00666 2.05652 A3 2.10241 0.00018 0.00000 -0.00198 -0.00244 2.09997 A4 2.07719 0.00004 0.00000 -0.00584 -0.00639 2.07080 A5 2.07432 -0.00030 0.00000 -0.00914 -0.00948 2.06485 A6 1.77808 0.00054 0.00000 0.01822 0.01816 1.79624 A7 1.98650 -0.00038 0.00000 -0.01275 -0.01314 1.97336 A8 1.75537 0.00089 0.00000 0.02314 0.02313 1.77851 A9 1.68316 -0.00033 0.00000 0.00757 0.00768 1.69085 A10 2.07730 0.00000 0.00000 -0.00625 -0.00683 2.07048 A11 2.07406 -0.00029 0.00000 -0.00903 -0.00939 2.06467 A12 1.77798 0.00059 0.00000 0.01878 0.01873 1.79671 A13 1.98679 -0.00038 0.00000 -0.01298 -0.01338 1.97342 A14 1.75507 0.00089 0.00000 0.02333 0.02333 1.77840 A15 1.68332 -0.00033 0.00000 0.00778 0.00789 1.69121 A16 2.06304 -0.00024 0.00000 -0.00640 -0.00668 2.05636 A17 2.06318 -0.00023 0.00000 -0.00637 -0.00666 2.05652 A18 2.10241 0.00018 0.00000 -0.00198 -0.00244 2.09997 A19 1.77808 0.00054 0.00000 0.01822 0.01816 1.79624 A20 1.75537 0.00089 0.00000 0.02314 0.02313 1.77851 A21 1.68316 -0.00033 0.00000 0.00757 0.00768 1.69085 A22 2.07719 0.00004 0.00000 -0.00584 -0.00639 2.07080 A23 2.07432 -0.00030 0.00000 -0.00914 -0.00948 2.06485 A24 1.98650 -0.00038 0.00000 -0.01275 -0.01314 1.97336 A25 1.77798 0.00059 0.00000 0.01878 0.01873 1.79671 A26 1.75507 0.00089 0.00000 0.02333 0.02333 1.77840 A27 1.68332 -0.00033 0.00000 0.00778 0.00789 1.69121 A28 2.07730 0.00000 0.00000 -0.00625 -0.00683 2.07048 A29 2.07406 -0.00029 0.00000 -0.00903 -0.00939 2.06467 A30 1.98679 -0.00038 0.00000 -0.01298 -0.01338 1.97342 D1 -0.31605 -0.00122 0.00000 -0.04979 -0.04963 -0.36568 D2 -2.87093 0.00007 0.00000 0.00512 0.00499 -2.86594 D3 1.59221 0.00024 0.00000 -0.01201 -0.01198 1.58023 D4 -3.10270 -0.00025 0.00000 -0.00223 -0.00211 -3.10481 D5 0.62560 0.00104 0.00000 0.05268 0.05251 0.67811 D6 -1.19444 0.00121 0.00000 0.03555 0.03554 -1.15890 D7 0.31564 0.00127 0.00000 0.05053 0.05036 0.36600 D8 2.87087 -0.00008 0.00000 -0.00545 -0.00531 2.86556 D9 -1.59224 -0.00021 0.00000 0.01231 0.01229 -1.57995 D10 3.10226 0.00029 0.00000 0.00296 0.00283 3.10509 D11 -0.62569 -0.00106 0.00000 -0.05301 -0.05284 -0.67853 D12 1.19439 -0.00118 0.00000 -0.03525 -0.03524 1.15915 D13 0.95998 -0.00066 0.00000 -0.01277 -0.01300 0.94698 D14 3.10531 -0.00012 0.00000 -0.00415 -0.00416 3.10114 D15 -1.15734 -0.00041 0.00000 -0.01058 -0.01071 -1.16805 D16 3.10533 -0.00009 0.00000 -0.00396 -0.00398 3.10135 D17 -1.03252 0.00045 0.00000 0.00466 0.00485 -1.02767 D18 0.98802 0.00016 0.00000 -0.00177 -0.00169 0.98633 D19 -1.15759 -0.00038 0.00000 -0.01026 -0.01038 -1.16798 D20 0.98774 0.00016 0.00000 -0.00164 -0.00155 0.98619 D21 3.00828 -0.00013 0.00000 -0.00807 -0.00809 3.00019 D22 -0.95998 0.00066 0.00000 0.01277 0.01300 -0.94698 D23 -3.10533 0.00009 0.00000 0.00396 0.00398 -3.10135 D24 1.15759 0.00038 0.00000 0.01026 0.01038 1.16798 D25 -3.10531 0.00012 0.00000 0.00415 0.00416 -3.10114 D26 1.03252 -0.00045 0.00000 -0.00466 -0.00485 1.02767 D27 -0.98774 -0.00016 0.00000 0.00164 0.00155 -0.98619 D28 1.15734 0.00041 0.00000 0.01058 0.01071 1.16805 D29 -0.98802 -0.00016 0.00000 0.00177 0.00169 -0.98633 D30 -3.00828 0.00013 0.00000 0.00807 0.00809 -3.00019 D31 -1.59221 -0.00024 0.00000 0.01201 0.01198 -1.58023 D32 0.31605 0.00122 0.00000 0.04979 0.04963 0.36568 D33 2.87093 -0.00007 0.00000 -0.00512 -0.00499 2.86594 D34 1.19444 -0.00121 0.00000 -0.03555 -0.03554 1.15890 D35 3.10270 0.00025 0.00000 0.00223 0.00211 3.10481 D36 -0.62560 -0.00104 0.00000 -0.05268 -0.05251 -0.67811 D37 1.59224 0.00021 0.00000 -0.01231 -0.01229 1.57995 D38 -0.31564 -0.00127 0.00000 -0.05053 -0.05036 -0.36600 D39 -2.87087 0.00008 0.00000 0.00545 0.00531 -2.86556 D40 -1.19439 0.00118 0.00000 0.03525 0.03524 -1.15915 D41 -3.10226 -0.00029 0.00000 -0.00296 -0.00283 -3.10509 D42 0.62569 0.00106 0.00000 0.05301 0.05284 0.67853 Item Value Threshold Converged? Maximum Force 0.012054 0.000450 NO RMS Force 0.003975 0.000300 NO Maximum Displacement 0.045077 0.001800 NO RMS Displacement 0.016183 0.001200 NO Predicted change in Energy=-2.068492D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.373694 -0.050092 -0.484068 2 1 0 1.871820 -0.994102 -0.700202 3 6 0 0.472064 0.447846 -1.437064 4 1 0 0.550175 0.095142 -2.463235 5 1 0 0.171092 1.489515 -1.366710 6 6 0 1.276744 0.347166 0.858296 7 1 0 1.968124 -0.082228 1.580223 8 1 0 1.026545 1.382672 1.072226 9 6 0 -1.373694 0.050092 0.484068 10 1 0 -1.871820 0.994102 0.700202 11 6 0 -0.472064 -0.447846 1.437064 12 1 0 -0.550175 -0.095142 2.463235 13 1 0 -0.171092 -1.489515 1.366710 14 6 0 -1.276744 -0.347166 -0.858296 15 1 0 -1.968124 0.082228 -1.580223 16 1 0 -1.026545 -1.382672 -1.072226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089036 0.000000 3 C 1.403239 2.140444 0.000000 4 H 2.148576 2.457944 1.087901 0.000000 5 H 2.143758 3.083029 1.086558 1.813932 0.000000 6 C 1.403266 2.140569 2.434405 3.409397 2.734608 7 H 2.148413 2.457871 3.409281 4.288542 3.792639 8 H 2.143683 3.083026 2.734572 3.792643 2.586817 9 C 2.914699 3.609184 2.693656 3.519929 2.807790 10 H 3.609184 4.464184 3.218711 4.084302 2.948058 11 C 2.693656 3.218711 3.155036 4.068432 3.468164 12 H 3.519929 4.084302 4.068432 5.051444 4.207118 13 H 2.807790 2.948058 3.468164 4.207118 4.057498 14 C 2.693163 3.218226 2.006327 2.471659 2.393347 15 H 3.519490 4.083882 2.471576 2.668652 2.569492 16 H 2.807641 2.947865 2.393686 2.569998 3.125783 6 7 8 9 10 6 C 0.000000 7 H 1.087917 0.000000 8 H 1.086572 1.813991 0.000000 9 C 2.693163 3.519490 2.807641 0.000000 10 H 3.218226 4.083882 2.947865 1.089036 0.000000 11 C 2.006327 2.471576 2.393686 1.403239 2.140444 12 H 2.471659 2.668652 2.569998 2.148576 2.457944 13 H 2.393347 2.569492 3.125783 2.143758 3.083029 14 C 3.154218 4.067645 3.467621 1.403266 2.140569 15 H 4.067645 5.050694 4.206504 2.148413 2.457871 16 H 3.467621 4.206504 4.057214 2.143683 3.083026 11 12 13 14 15 11 C 0.000000 12 H 1.087901 0.000000 13 H 1.086558 1.813932 0.000000 14 C 2.434405 3.409397 2.734608 0.000000 15 H 3.409281 4.288542 3.792639 1.087917 0.000000 16 H 2.734572 3.792643 2.586817 1.086572 1.813991 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.373694 -0.050092 -0.484068 2 1 0 1.871820 -0.994102 -0.700202 3 6 0 0.472064 0.447846 -1.437064 4 1 0 0.550175 0.095142 -2.463235 5 1 0 0.171092 1.489515 -1.366710 6 6 0 1.276744 0.347166 0.858296 7 1 0 1.968124 -0.082228 1.580223 8 1 0 1.026545 1.382672 1.072226 9 6 0 -1.373694 0.050092 0.484068 10 1 0 -1.871820 0.994102 0.700202 11 6 0 -0.472064 -0.447846 1.437064 12 1 0 -0.550175 -0.095142 2.463235 13 1 0 -0.171092 -1.489515 1.366710 14 6 0 -1.276744 -0.347166 -0.858296 15 1 0 -1.968124 0.082228 -1.580223 16 1 0 -1.026545 -1.382672 -1.072226 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5196102 4.0000278 2.4377295 Standard basis: 6-31G(d,p) (6D, 7F) There are 70 symmetry adapted cartesian basis functions of AG symmetry. There are 70 symmetry adapted cartesian basis functions of AU symmetry. There are 70 symmetry adapted basis functions of AG symmetry. There are 70 symmetry adapted basis functions of AU symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0639102062 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.86D-03 NBF= 70 70 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 70 70 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Chair_TS_opt+frq_6-31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 0.000011 -0.000063 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=73174084. 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) = -234.571956390 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000963443 0.000870451 -0.000302815 2 1 -0.000006435 -0.000538324 -0.000017835 3 6 -0.000855715 -0.000744849 0.000080706 4 1 0.000112190 0.000007289 -0.000404860 5 1 -0.000011730 0.000434684 -0.000109298 6 6 -0.000745634 -0.000757308 0.000414715 7 1 0.000338808 -0.000012039 0.000253060 8 1 0.000069246 0.000429118 0.000127236 9 6 -0.000963443 -0.000870451 0.000302815 10 1 0.000006435 0.000538324 0.000017835 11 6 0.000855715 0.000744849 -0.000080706 12 1 -0.000112190 -0.000007289 0.000404860 13 1 0.000011730 -0.000434684 0.000109298 14 6 0.000745634 0.000757308 -0.000414715 15 1 -0.000338808 0.000012039 -0.000253060 16 1 -0.000069246 -0.000429118 -0.000127236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963443 RMS 0.000475415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000704908 RMS 0.000221965 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03916 0.00508 0.00864 0.01030 0.01206 Eigenvalues --- 0.01538 0.02518 0.02611 0.03821 0.03935 Eigenvalues --- 0.04107 0.04289 0.05256 0.05355 0.05402 Eigenvalues --- 0.05507 0.05594 0.05781 0.06087 0.06710 Eigenvalues --- 0.06881 0.07224 0.08205 0.10771 0.11743 Eigenvalues --- 0.13634 0.14533 0.15293 0.37259 0.37772 Eigenvalues --- 0.37776 0.37966 0.37971 0.38062 0.38073 Eigenvalues --- 0.38239 0.38326 0.38396 0.38592 0.45219 Eigenvalues --- 0.48931 0.51231 Eigenvectors required to have negative eigenvalues: R9 R6 D41 D10 D35 1 0.56792 -0.56792 -0.11085 -0.11085 -0.11053 D4 D32 D1 D7 D38 1 -0.11053 -0.10772 -0.10772 -0.10751 -0.10751 RFO step: Lambda0=0.000000000D+00 Lambda=-7.50220490D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00419756 RMS(Int)= 0.00003887 Iteration 2 RMS(Cart)= 0.00002815 RMS(Int)= 0.00002807 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002807 ClnCor: largest displacement from symmetrization is 2.19D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05798 0.00047 0.00000 0.00156 0.00156 2.05954 R2 2.65174 0.00070 0.00000 0.00384 0.00384 2.65558 R3 2.65179 0.00070 0.00000 0.00385 0.00385 2.65564 R4 2.05583 0.00039 0.00000 0.00161 0.00161 2.05745 R5 2.05330 0.00042 0.00000 0.00178 0.00178 2.05507 R6 3.79141 -0.00013 0.00000 -0.03320 -0.03320 3.75821 R7 2.05586 0.00039 0.00000 0.00162 0.00162 2.05749 R8 2.05332 0.00042 0.00000 0.00178 0.00178 2.05510 R9 3.79141 -0.00013 0.00000 -0.03320 -0.03320 3.75821 R10 2.05798 0.00047 0.00000 0.00156 0.00156 2.05954 R11 2.65174 0.00070 0.00000 0.00384 0.00384 2.65558 R12 2.65179 0.00070 0.00000 0.00385 0.00385 2.65564 R13 2.05583 0.00039 0.00000 0.00161 0.00161 2.05745 R14 2.05330 0.00042 0.00000 0.00178 0.00178 2.05507 R15 2.05586 0.00039 0.00000 0.00162 0.00162 2.05749 R16 2.05332 0.00042 0.00000 0.00178 0.00178 2.05510 A1 2.05636 -0.00005 0.00000 -0.00196 -0.00200 2.05436 A2 2.05652 -0.00005 0.00000 -0.00199 -0.00203 2.05449 A3 2.09997 0.00004 0.00000 -0.00258 -0.00266 2.09730 A4 2.07080 0.00001 0.00000 -0.00341 -0.00346 2.06734 A5 2.06485 -0.00006 0.00000 -0.00298 -0.00305 2.06179 A6 1.79624 0.00007 0.00000 0.00660 0.00661 1.80285 A7 1.97336 -0.00007 0.00000 -0.00473 -0.00478 1.96858 A8 1.77851 0.00008 0.00000 0.00507 0.00507 1.78358 A9 1.69085 0.00002 0.00000 0.00647 0.00648 1.69732 A10 2.07048 0.00001 0.00000 -0.00336 -0.00341 2.06707 A11 2.06467 -0.00006 0.00000 -0.00294 -0.00302 2.06165 A12 1.79671 0.00007 0.00000 0.00656 0.00657 1.80328 A13 1.97342 -0.00007 0.00000 -0.00478 -0.00483 1.96858 A14 1.77840 0.00008 0.00000 0.00500 0.00500 1.78340 A15 1.69121 0.00002 0.00000 0.00651 0.00651 1.69773 A16 2.05636 -0.00005 0.00000 -0.00196 -0.00200 2.05436 A17 2.05652 -0.00005 0.00000 -0.00199 -0.00203 2.05449 A18 2.09997 0.00004 0.00000 -0.00258 -0.00266 2.09730 A19 1.79624 0.00007 0.00000 0.00660 0.00661 1.80285 A20 1.77851 0.00008 0.00000 0.00507 0.00507 1.78358 A21 1.69085 0.00002 0.00000 0.00647 0.00648 1.69732 A22 2.07080 0.00001 0.00000 -0.00341 -0.00346 2.06734 A23 2.06485 -0.00006 0.00000 -0.00298 -0.00305 2.06179 A24 1.97336 -0.00007 0.00000 -0.00473 -0.00478 1.96858 A25 1.79671 0.00007 0.00000 0.00656 0.00657 1.80328 A26 1.77840 0.00008 0.00000 0.00500 0.00500 1.78340 A27 1.69121 0.00002 0.00000 0.00651 0.00651 1.69773 A28 2.07048 0.00001 0.00000 -0.00336 -0.00341 2.06707 A29 2.06467 -0.00006 0.00000 -0.00294 -0.00302 2.06165 A30 1.97342 -0.00007 0.00000 -0.00478 -0.00483 1.96858 D1 -0.36568 -0.00020 0.00000 -0.01551 -0.01549 -0.38117 D2 -2.86594 0.00001 0.00000 0.00432 0.00431 -2.86164 D3 1.58023 -0.00004 0.00000 -0.00639 -0.00638 1.57384 D4 -3.10481 0.00001 0.00000 0.00274 0.00275 -3.10207 D5 0.67811 0.00021 0.00000 0.02257 0.02254 0.70066 D6 -1.15890 0.00016 0.00000 0.01186 0.01185 -1.14705 D7 0.36600 0.00020 0.00000 0.01540 0.01538 0.38137 D8 2.86556 -0.00001 0.00000 -0.00438 -0.00437 2.86120 D9 -1.57995 0.00004 0.00000 0.00636 0.00636 -1.57359 D10 3.10509 -0.00001 0.00000 -0.00284 -0.00286 3.10224 D11 -0.67853 -0.00021 0.00000 -0.02263 -0.02260 -0.70113 D12 1.15915 -0.00016 0.00000 -0.01188 -0.01187 1.14727 D13 0.94698 -0.00011 0.00000 -0.00300 -0.00301 0.94396 D14 3.10114 -0.00003 0.00000 -0.00199 -0.00199 3.09915 D15 -1.16805 -0.00007 0.00000 -0.00394 -0.00395 -1.17200 D16 3.10135 -0.00003 0.00000 -0.00200 -0.00200 3.09935 D17 -1.02767 0.00005 0.00000 -0.00098 -0.00097 -1.02864 D18 0.98633 0.00000 0.00000 -0.00293 -0.00294 0.98339 D19 -1.16798 -0.00007 0.00000 -0.00389 -0.00390 -1.17188 D20 0.98619 0.00001 0.00000 -0.00287 -0.00288 0.98331 D21 3.00019 -0.00004 0.00000 -0.00482 -0.00484 2.99535 D22 -0.94698 0.00011 0.00000 0.00300 0.00301 -0.94396 D23 -3.10135 0.00003 0.00000 0.00200 0.00200 -3.09935 D24 1.16798 0.00007 0.00000 0.00389 0.00390 1.17188 D25 -3.10114 0.00003 0.00000 0.00199 0.00199 -3.09915 D26 1.02767 -0.00005 0.00000 0.00098 0.00097 1.02864 D27 -0.98619 -0.00001 0.00000 0.00287 0.00288 -0.98331 D28 1.16805 0.00007 0.00000 0.00394 0.00395 1.17200 D29 -0.98633 0.00000 0.00000 0.00293 0.00294 -0.98339 D30 -3.00019 0.00004 0.00000 0.00482 0.00484 -2.99535 D31 -1.58023 0.00004 0.00000 0.00639 0.00638 -1.57384 D32 0.36568 0.00020 0.00000 0.01551 0.01549 0.38117 D33 2.86594 -0.00001 0.00000 -0.00432 -0.00431 2.86164 D34 1.15890 -0.00016 0.00000 -0.01186 -0.01185 1.14705 D35 3.10481 -0.00001 0.00000 -0.00274 -0.00275 3.10207 D36 -0.67811 -0.00021 0.00000 -0.02257 -0.02254 -0.70066 D37 1.57995 -0.00004 0.00000 -0.00636 -0.00636 1.57359 D38 -0.36600 -0.00020 0.00000 -0.01540 -0.01538 -0.38137 D39 -2.86556 0.00001 0.00000 0.00438 0.00437 -2.86120 D40 -1.15915 0.00016 0.00000 0.01188 0.01187 -1.14727 D41 -3.10509 0.00001 0.00000 0.00284 0.00286 -3.10224 D42 0.67853 0.00021 0.00000 0.02263 0.02260 0.70113 Item Value Threshold Converged? Maximum Force 0.000705 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.015061 0.001800 NO RMS Displacement 0.004193 0.001200 NO Predicted change in Energy=-3.777752D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.373614 -0.048006 -0.483953 2 1 0 1.869538 -0.994281 -0.699397 3 6 0 0.464094 0.444436 -1.435299 4 1 0 0.547369 0.093667 -2.462632 5 1 0 0.168447 1.488901 -1.369429 6 6 0 1.269361 0.343713 0.861619 7 1 0 1.965496 -0.083733 1.581422 8 1 0 1.026251 1.381807 1.075967 9 6 0 -1.373614 0.048006 0.483953 10 1 0 -1.869538 0.994281 0.699397 11 6 0 -0.464094 -0.444436 1.435299 12 1 0 -0.547369 -0.093667 2.462632 13 1 0 -0.168447 -1.488901 1.369429 14 6 0 -1.269361 -0.343713 -0.861619 15 1 0 -1.965496 0.083733 -1.581422 16 1 0 -1.026251 -1.381807 -1.075967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089860 0.000000 3 C 1.405270 2.141666 0.000000 4 H 2.148935 2.457796 1.088755 0.000000 5 H 2.144429 3.083642 1.087498 1.812554 0.000000 6 C 1.405303 2.141777 2.436069 3.410929 2.738802 7 H 2.148808 2.457731 3.410832 4.289164 3.796062 8 H 2.144383 3.083642 2.738821 3.796092 2.593696 9 C 2.914331 3.606205 2.686607 3.517759 2.808764 10 H 3.606205 4.460010 3.210154 4.080560 2.945857 11 C 2.686607 3.210154 3.145148 4.062817 3.464736 12 H 3.517759 4.080560 4.062817 5.048938 4.207328 13 H 2.808764 2.945857 3.464736 4.207328 4.059821 14 C 2.686148 3.209710 1.988757 2.460702 2.384038 15 H 3.517307 4.080143 2.460562 2.662916 2.563816 16 H 2.808711 2.945772 2.384410 2.564399 3.123202 6 7 8 9 10 6 C 0.000000 7 H 1.088775 0.000000 8 H 1.087514 1.812588 0.000000 9 C 2.686148 3.517307 2.808711 0.000000 10 H 3.209710 4.080143 2.945772 1.089860 0.000000 11 C 1.988757 2.460562 2.384410 1.405270 2.141666 12 H 2.460702 2.662916 2.564399 2.148935 2.457796 13 H 2.384038 2.563816 3.123202 2.144429 3.083642 14 C 3.144393 4.062060 3.464317 1.405303 2.141777 15 H 4.062060 5.048200 4.206811 2.148808 2.457731 16 H 3.464317 4.206811 4.059698 2.144383 3.083642 11 12 13 14 15 11 C 0.000000 12 H 1.088755 0.000000 13 H 1.087498 1.812554 0.000000 14 C 2.436069 3.410929 2.738802 0.000000 15 H 3.410832 4.289164 3.796062 1.088775 0.000000 16 H 2.738821 3.796092 2.593696 1.087514 1.812588 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.373614 -0.048006 -0.483953 2 1 0 1.869538 -0.994281 -0.699397 3 6 0 0.464094 0.444436 -1.435299 4 1 0 0.547369 0.093667 -2.462632 5 1 0 0.168447 1.488901 -1.369429 6 6 0 1.269361 0.343713 0.861619 7 1 0 1.965496 -0.083733 1.581422 8 1 0 1.026251 1.381807 1.075967 9 6 0 -1.373614 0.048006 0.483953 10 1 0 -1.869538 0.994281 0.699397 11 6 0 -0.464094 -0.444436 1.435299 12 1 0 -0.547369 -0.093667 2.462632 13 1 0 -0.168447 -1.488901 1.369429 14 6 0 -1.269361 -0.343713 -0.861619 15 1 0 -1.965496 0.083733 -1.581422 16 1 0 -1.026251 -1.381807 -1.075967 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5172851 4.0294033 2.4460066 Standard basis: 6-31G(d,p) (6D, 7F) There are 70 symmetry adapted cartesian basis functions of AG symmetry. There are 70 symmetry adapted cartesian basis functions of AU symmetry. There are 70 symmetry adapted basis functions of AG symmetry. There are 70 symmetry adapted basis functions of AU symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2834777407 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.89D-03 NBF= 70 70 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 70 70 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Chair_TS_opt+frq_6-31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000066 0.000007 -0.000195 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=73174084. 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) = -234.571999603 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115086 0.000014489 -0.000037119 2 1 -0.000044513 0.000007420 0.000018300 3 6 -0.000170030 -0.000053554 -0.000051080 4 1 -0.000002570 0.000010900 0.000013790 5 1 0.000016019 -0.000010399 -0.000028598 6 6 -0.000095098 -0.000058676 0.000136641 7 1 -0.000011637 0.000019542 -0.000006843 8 1 0.000027753 -0.000007992 0.000007913 9 6 -0.000115086 -0.000014489 0.000037119 10 1 0.000044513 -0.000007420 -0.000018300 11 6 0.000170030 0.000053554 0.000051080 12 1 0.000002570 -0.000010900 -0.000013790 13 1 -0.000016019 0.000010399 0.000028598 14 6 0.000095098 0.000058676 -0.000136641 15 1 0.000011637 -0.000019542 0.000006843 16 1 -0.000027753 0.000007992 -0.000007913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170030 RMS 0.000059759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106558 RMS 0.000029383 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03915 0.00508 0.00739 0.01000 0.01206 Eigenvalues --- 0.01536 0.02518 0.02611 0.03820 0.03934 Eigenvalues --- 0.04106 0.04288 0.05255 0.05357 0.05400 Eigenvalues --- 0.05506 0.05592 0.05780 0.06089 0.06707 Eigenvalues --- 0.06879 0.07223 0.08208 0.10765 0.11730 Eigenvalues --- 0.13625 0.14521 0.15286 0.37257 0.37773 Eigenvalues --- 0.37776 0.37966 0.37971 0.38063 0.38073 Eigenvalues --- 0.38242 0.38326 0.38396 0.38591 0.45217 Eigenvalues --- 0.48931 0.51123 Eigenvectors required to have negative eigenvalues: R6 R9 D10 D41 D35 1 -0.56821 0.56821 -0.11032 -0.11032 -0.10999 D4 D1 D32 D38 D7 1 -0.10999 -0.10707 -0.10707 -0.10687 -0.10687 RFO step: Lambda0=0.000000000D+00 Lambda=-2.66146188D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00115999 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 ClnCor: largest displacement from symmetrization is 1.71D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05954 -0.00003 0.00000 -0.00005 -0.00005 2.05949 R2 2.65558 0.00011 0.00000 0.00080 0.00080 2.65637 R3 2.65564 0.00010 0.00000 0.00078 0.00078 2.65642 R4 2.05745 -0.00002 0.00000 0.00007 0.00007 2.05752 R5 2.05507 -0.00001 0.00000 0.00010 0.00010 2.05518 R6 3.75821 -0.00009 0.00000 -0.00830 -0.00830 3.74991 R7 2.05749 -0.00002 0.00000 0.00007 0.00007 2.05755 R8 2.05510 -0.00001 0.00000 0.00010 0.00010 2.05521 R9 3.75821 -0.00009 0.00000 -0.00830 -0.00830 3.74991 R10 2.05954 -0.00003 0.00000 -0.00005 -0.00005 2.05949 R11 2.65558 0.00011 0.00000 0.00080 0.00080 2.65637 R12 2.65564 0.00010 0.00000 0.00078 0.00078 2.65642 R13 2.05745 -0.00002 0.00000 0.00007 0.00007 2.05752 R14 2.05507 -0.00001 0.00000 0.00010 0.00010 2.05518 R15 2.05749 -0.00002 0.00000 0.00007 0.00007 2.05755 R16 2.05510 -0.00001 0.00000 0.00010 0.00010 2.05521 A1 2.05436 -0.00001 0.00000 -0.00039 -0.00039 2.05397 A2 2.05449 -0.00002 0.00000 -0.00041 -0.00041 2.05408 A3 2.09730 0.00003 0.00000 -0.00049 -0.00049 2.09681 A4 2.06734 0.00001 0.00000 -0.00078 -0.00079 2.06656 A5 2.06179 -0.00001 0.00000 -0.00053 -0.00054 2.06126 A6 1.80285 0.00000 0.00000 0.00125 0.00125 1.80410 A7 1.96858 -0.00001 0.00000 -0.00098 -0.00098 1.96759 A8 1.78358 0.00000 0.00000 0.00084 0.00084 1.78441 A9 1.69732 0.00002 0.00000 0.00157 0.00157 1.69889 A10 2.06707 0.00002 0.00000 -0.00074 -0.00074 2.06632 A11 2.06165 -0.00001 0.00000 -0.00051 -0.00051 2.06114 A12 1.80328 -0.00001 0.00000 0.00120 0.00120 1.80448 A13 1.96858 -0.00001 0.00000 -0.00099 -0.00099 1.96759 A14 1.78340 0.00000 0.00000 0.00081 0.00081 1.78420 A15 1.69773 0.00001 0.00000 0.00156 0.00156 1.69928 A16 2.05436 -0.00001 0.00000 -0.00039 -0.00039 2.05397 A17 2.05449 -0.00002 0.00000 -0.00041 -0.00041 2.05408 A18 2.09730 0.00003 0.00000 -0.00049 -0.00049 2.09681 A19 1.80285 0.00000 0.00000 0.00125 0.00125 1.80410 A20 1.78358 0.00000 0.00000 0.00084 0.00084 1.78441 A21 1.69732 0.00002 0.00000 0.00157 0.00157 1.69889 A22 2.06734 0.00001 0.00000 -0.00078 -0.00079 2.06656 A23 2.06179 -0.00001 0.00000 -0.00053 -0.00054 2.06126 A24 1.96858 -0.00001 0.00000 -0.00098 -0.00098 1.96759 A25 1.80328 -0.00001 0.00000 0.00120 0.00120 1.80448 A26 1.78340 0.00000 0.00000 0.00081 0.00081 1.78420 A27 1.69773 0.00001 0.00000 0.00156 0.00156 1.69928 A28 2.06707 0.00002 0.00000 -0.00074 -0.00074 2.06632 A29 2.06165 -0.00001 0.00000 -0.00051 -0.00051 2.06114 A30 1.96858 -0.00001 0.00000 -0.00099 -0.00099 1.96759 D1 -0.38117 -0.00002 0.00000 -0.00276 -0.00276 -0.38393 D2 -2.86164 0.00000 0.00000 0.00121 0.00121 -2.86043 D3 1.57384 -0.00001 0.00000 -0.00125 -0.00125 1.57260 D4 -3.10207 0.00000 0.00000 0.00068 0.00068 -3.10138 D5 0.70066 0.00002 0.00000 0.00465 0.00464 0.70530 D6 -1.14705 0.00000 0.00000 0.00219 0.00219 -1.14486 D7 0.38137 0.00001 0.00000 0.00267 0.00267 0.38404 D8 2.86120 0.00000 0.00000 -0.00120 -0.00120 2.86000 D9 -1.57359 0.00001 0.00000 0.00122 0.00122 -1.57237 D10 3.10224 0.00000 0.00000 -0.00076 -0.00076 3.10147 D11 -0.70113 -0.00001 0.00000 -0.00463 -0.00463 -0.70576 D12 1.14727 -0.00001 0.00000 -0.00222 -0.00222 1.14506 D13 0.94396 -0.00002 0.00000 -0.00058 -0.00058 0.94338 D14 3.09915 -0.00001 0.00000 -0.00056 -0.00056 3.09859 D15 -1.17200 -0.00002 0.00000 -0.00094 -0.00094 -1.17293 D16 3.09935 -0.00001 0.00000 -0.00057 -0.00057 3.09878 D17 -1.02864 0.00001 0.00000 -0.00055 -0.00055 -1.02920 D18 0.98339 0.00000 0.00000 -0.00093 -0.00093 0.98246 D19 -1.17188 -0.00002 0.00000 -0.00093 -0.00093 -1.17281 D20 0.98331 0.00000 0.00000 -0.00091 -0.00091 0.98240 D21 2.99535 -0.00001 0.00000 -0.00129 -0.00129 2.99406 D22 -0.94396 0.00002 0.00000 0.00058 0.00058 -0.94338 D23 -3.09935 0.00001 0.00000 0.00057 0.00057 -3.09878 D24 1.17188 0.00002 0.00000 0.00093 0.00093 1.17281 D25 -3.09915 0.00001 0.00000 0.00056 0.00056 -3.09859 D26 1.02864 -0.00001 0.00000 0.00055 0.00055 1.02920 D27 -0.98331 0.00000 0.00000 0.00091 0.00091 -0.98240 D28 1.17200 0.00002 0.00000 0.00094 0.00094 1.17293 D29 -0.98339 0.00000 0.00000 0.00093 0.00093 -0.98246 D30 -2.99535 0.00001 0.00000 0.00129 0.00129 -2.99406 D31 -1.57384 0.00001 0.00000 0.00125 0.00125 -1.57260 D32 0.38117 0.00002 0.00000 0.00276 0.00276 0.38393 D33 2.86164 0.00000 0.00000 -0.00121 -0.00121 2.86043 D34 1.14705 0.00000 0.00000 -0.00219 -0.00219 1.14486 D35 3.10207 0.00000 0.00000 -0.00068 -0.00068 3.10138 D36 -0.70066 -0.00002 0.00000 -0.00465 -0.00464 -0.70530 D37 1.57359 -0.00001 0.00000 -0.00122 -0.00122 1.57237 D38 -0.38137 -0.00001 0.00000 -0.00267 -0.00267 -0.38404 D39 -2.86120 0.00000 0.00000 0.00120 0.00120 -2.86000 D40 -1.14727 0.00001 0.00000 0.00222 0.00222 -1.14506 D41 -3.10224 0.00000 0.00000 0.00076 0.00076 -3.10147 D42 0.70113 0.00001 0.00000 0.00463 0.00463 0.70576 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.003867 0.001800 NO RMS Displacement 0.001160 0.001200 YES Predicted change in Energy=-1.330709D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.373126 -0.047654 -0.483761 2 1 0 1.868629 -0.994153 -0.699059 3 6 0 0.462047 0.443691 -1.434804 4 1 0 0.546324 0.093161 -2.462175 5 1 0 0.167603 1.488621 -1.370050 6 6 0 1.267485 0.342970 0.862453 7 1 0 1.964393 -0.084231 1.581707 8 1 0 1.026013 1.381467 1.076975 9 6 0 -1.373126 0.047654 0.483761 10 1 0 -1.868629 0.994153 0.699059 11 6 0 -0.462047 -0.443691 1.434804 12 1 0 -0.546324 -0.093161 2.462175 13 1 0 -0.167603 -1.488621 1.370050 14 6 0 -1.267485 -0.342970 -0.862453 15 1 0 -1.964393 0.084231 -1.581707 16 1 0 -1.026013 -1.381467 -1.076975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089833 0.000000 3 C 1.405691 2.141772 0.000000 4 H 2.148849 2.457502 1.088790 0.000000 5 H 2.144513 3.083485 1.087552 1.812036 0.000000 6 C 1.405717 2.141866 2.436446 3.411104 2.739768 7 H 2.148742 2.457442 3.411024 4.288982 3.796733 8 H 2.144475 3.083483 2.739802 3.796764 2.595434 9 C 2.913260 3.604636 2.684325 3.516376 2.808353 10 H 3.604636 4.458160 3.207559 4.078871 2.944818 11 C 2.684325 3.207559 3.142618 4.060969 3.463740 12 H 3.516376 4.078871 4.060969 5.047556 4.206860 13 H 2.808353 2.944818 3.463740 4.206860 4.060108 14 C 2.683924 3.207171 1.984365 2.457484 2.381567 15 H 3.515951 4.078484 2.457316 2.660640 2.561741 16 H 2.808349 2.944789 2.381925 2.562333 3.122181 6 7 8 9 10 6 C 0.000000 7 H 1.088810 0.000000 8 H 1.087568 1.812066 0.000000 9 C 2.683924 3.515951 2.808349 0.000000 10 H 3.207171 4.078484 2.944789 1.089833 0.000000 11 C 1.984365 2.457316 2.381925 1.405691 2.141772 12 H 2.457484 2.660640 2.562333 2.148849 2.457502 13 H 2.381567 2.561741 3.122181 2.144513 3.083485 14 C 3.141957 4.060283 3.463408 1.405717 2.141866 15 H 4.060283 5.046873 4.206416 2.148742 2.457442 16 H 3.463408 4.206416 4.060063 2.144475 3.083483 11 12 13 14 15 11 C 0.000000 12 H 1.088790 0.000000 13 H 1.087552 1.812036 0.000000 14 C 2.436446 3.411104 2.739768 0.000000 15 H 3.411024 4.288982 3.796733 1.088810 0.000000 16 H 2.739802 3.796764 2.595434 1.087568 1.812066 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.373126 -0.047654 -0.483761 2 1 0 1.868629 -0.994153 -0.699059 3 6 0 0.462047 0.443691 -1.434804 4 1 0 0.546324 0.093161 -2.462175 5 1 0 0.167603 1.488621 -1.370050 6 6 0 1.267485 0.342970 0.862453 7 1 0 1.964393 -0.084231 1.581707 8 1 0 1.026013 1.381467 1.076975 9 6 0 -1.373126 0.047654 0.483761 10 1 0 -1.868629 0.994153 0.699059 11 6 0 -0.462047 -0.443691 1.434804 12 1 0 -0.546324 -0.093161 2.462175 13 1 0 -0.167603 -1.488621 1.370050 14 6 0 -1.267485 -0.342970 -0.862453 15 1 0 -1.964393 0.084231 -1.581707 16 1 0 -1.026013 -1.381467 -1.076975 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5168316 4.0382172 2.4486833 Standard basis: 6-31G(d,p) (6D, 7F) There are 70 symmetry adapted cartesian basis functions of AG symmetry. There are 70 symmetry adapted cartesian basis functions of AU symmetry. There are 70 symmetry adapted basis functions of AG symmetry. There are 70 symmetry adapted basis functions of AU symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3626888635 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.89D-03 NBF= 70 70 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 70 70 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Chair_TS_opt+frq_6-31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000016 0.000001 -0.000048 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=73174084. 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) = -234.572000935 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009437 -0.000023090 -0.000004015 2 1 -0.000005004 0.000003197 0.000003176 3 6 -0.000008540 0.000007504 -0.000013602 4 1 -0.000000856 -0.000006139 0.000004237 5 1 0.000003611 -0.000007615 -0.000003950 6 6 0.000002875 0.000010104 0.000014290 7 1 -0.000002537 0.000001557 -0.000004334 8 1 0.000004074 -0.000003282 -0.000004921 9 6 -0.000009437 0.000023090 0.000004015 10 1 0.000005004 -0.000003197 -0.000003176 11 6 0.000008540 -0.000007504 0.000013602 12 1 0.000000856 0.000006139 -0.000004237 13 1 -0.000003611 0.000007615 0.000003950 14 6 -0.000002875 -0.000010104 -0.000014290 15 1 0.000002537 -0.000001557 0.000004334 16 1 -0.000004074 0.000003282 0.000004921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023090 RMS 0.000007997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012393 RMS 0.000003211 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03915 0.00508 0.00744 0.01001 0.01206 Eigenvalues --- 0.01536 0.02517 0.02611 0.03820 0.03934 Eigenvalues --- 0.04105 0.04287 0.05255 0.05354 0.05400 Eigenvalues --- 0.05505 0.05592 0.05779 0.06085 0.06707 Eigenvalues --- 0.06878 0.07222 0.08192 0.10764 0.11727 Eigenvalues --- 0.13623 0.14515 0.15284 0.37257 0.37755 Eigenvalues --- 0.37776 0.37966 0.37971 0.38061 0.38073 Eigenvalues --- 0.38236 0.38326 0.38396 0.38591 0.45216 Eigenvalues --- 0.48931 0.51133 Eigenvectors required to have negative eigenvalues: R9 R6 D41 D10 D4 1 0.56826 -0.56826 -0.11022 -0.11022 -0.10989 D35 D32 D1 D7 D38 1 -0.10989 -0.10695 -0.10695 -0.10674 -0.10674 RFO step: Lambda0=0.000000000D+00 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.82D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05949 -0.00001 0.00000 -0.00002 -0.00002 2.05946 R2 2.65637 0.00001 0.00000 0.00002 0.00002 2.65640 R3 2.65642 0.00001 0.00000 0.00002 0.00002 2.65644 R4 2.05752 0.00000 0.00000 -0.00001 -0.00001 2.05750 R5 2.05518 0.00000 0.00000 -0.00001 -0.00001 2.05516 R6 3.74991 0.00000 0.00000 0.00001 0.00001 3.74992 R7 2.05755 0.00000 0.00000 -0.00001 -0.00001 2.05754 R8 2.05521 0.00000 0.00000 -0.00001 -0.00001 2.05519 R9 3.74991 0.00000 0.00000 0.00001 0.00001 3.74992 R10 2.05949 -0.00001 0.00000 -0.00002 -0.00002 2.05946 R11 2.65637 0.00001 0.00000 0.00002 0.00002 2.65640 R12 2.65642 0.00001 0.00000 0.00002 0.00002 2.65644 R13 2.05752 0.00000 0.00000 -0.00001 -0.00001 2.05750 R14 2.05518 0.00000 0.00000 -0.00001 -0.00001 2.05516 R15 2.05755 0.00000 0.00000 -0.00001 -0.00001 2.05754 R16 2.05521 0.00000 0.00000 -0.00001 -0.00001 2.05519 A1 2.05397 0.00000 0.00000 0.00001 0.00001 2.05398 A2 2.05408 0.00000 0.00000 0.00001 0.00001 2.05409 A3 2.09681 0.00000 0.00000 -0.00001 -0.00001 2.09680 A4 2.06656 0.00000 0.00000 -0.00001 -0.00001 2.06654 A5 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 A6 1.80410 0.00000 0.00000 -0.00001 -0.00001 1.80409 A7 1.96759 0.00000 0.00000 0.00001 0.00001 1.96760 A8 1.78441 0.00000 0.00000 0.00000 0.00000 1.78441 A9 1.69889 0.00000 0.00000 0.00001 0.00001 1.69891 A10 2.06632 0.00000 0.00000 -0.00001 -0.00001 2.06631 A11 2.06114 0.00000 0.00000 0.00000 0.00000 2.06114 A12 1.80448 0.00000 0.00000 -0.00001 -0.00001 1.80446 A13 1.96759 0.00000 0.00000 0.00001 0.00001 1.96761 A14 1.78420 0.00000 0.00000 0.00000 0.00000 1.78420 A15 1.69928 0.00000 0.00000 0.00001 0.00001 1.69930 A16 2.05397 0.00000 0.00000 0.00001 0.00001 2.05398 A17 2.05408 0.00000 0.00000 0.00001 0.00001 2.05409 A18 2.09681 0.00000 0.00000 -0.00001 -0.00001 2.09680 A19 1.80410 0.00000 0.00000 -0.00001 -0.00001 1.80409 A20 1.78441 0.00000 0.00000 0.00000 0.00000 1.78441 A21 1.69889 0.00000 0.00000 0.00001 0.00001 1.69891 A22 2.06656 0.00000 0.00000 -0.00001 -0.00001 2.06654 A23 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 A24 1.96759 0.00000 0.00000 0.00001 0.00001 1.96760 A25 1.80448 0.00000 0.00000 -0.00001 -0.00001 1.80446 A26 1.78420 0.00000 0.00000 0.00000 0.00000 1.78420 A27 1.69928 0.00000 0.00000 0.00001 0.00001 1.69930 A28 2.06632 0.00000 0.00000 -0.00001 -0.00001 2.06631 A29 2.06114 0.00000 0.00000 0.00000 0.00000 2.06114 A30 1.96759 0.00000 0.00000 0.00001 0.00001 1.96761 D1 -0.38393 0.00000 0.00000 0.00002 0.00002 -0.38391 D2 -2.86043 0.00000 0.00000 0.00002 0.00002 -2.86041 D3 1.57260 0.00000 0.00000 0.00001 0.00001 1.57260 D4 -3.10138 0.00000 0.00000 -0.00001 -0.00001 -3.10140 D5 0.70530 0.00000 0.00000 -0.00002 -0.00002 0.70528 D6 -1.14486 0.00000 0.00000 -0.00003 -0.00003 -1.14489 D7 0.38404 0.00000 0.00000 -0.00003 -0.00003 0.38402 D8 2.86000 0.00000 0.00000 -0.00002 -0.00002 2.85998 D9 -1.57237 0.00000 0.00000 -0.00001 -0.00001 -1.57238 D10 3.10147 0.00000 0.00000 0.00001 0.00001 3.10148 D11 -0.70576 0.00000 0.00000 0.00002 0.00002 -0.70574 D12 1.14506 0.00000 0.00000 0.00003 0.00003 1.14509 D13 0.94338 0.00000 0.00000 0.00002 0.00002 0.94340 D14 3.09859 0.00000 0.00000 0.00000 0.00000 3.09859 D15 -1.17293 0.00000 0.00000 0.00002 0.00002 -1.17292 D16 3.09878 0.00000 0.00000 0.00000 0.00000 3.09878 D17 -1.02920 0.00000 0.00000 -0.00002 -0.00002 -1.02922 D18 0.98246 0.00000 0.00000 0.00000 0.00000 0.98246 D19 -1.17281 0.00000 0.00000 0.00001 0.00001 -1.17279 D20 0.98240 0.00000 0.00000 -0.00001 -0.00001 0.98239 D21 2.99406 0.00000 0.00000 0.00001 0.00001 2.99407 D22 -0.94338 0.00000 0.00000 -0.00002 -0.00002 -0.94340 D23 -3.09878 0.00000 0.00000 0.00000 0.00000 -3.09878 D24 1.17281 0.00000 0.00000 -0.00001 -0.00001 1.17279 D25 -3.09859 0.00000 0.00000 0.00000 0.00000 -3.09859 D26 1.02920 0.00000 0.00000 0.00002 0.00002 1.02922 D27 -0.98240 0.00000 0.00000 0.00001 0.00001 -0.98239 D28 1.17293 0.00000 0.00000 -0.00002 -0.00002 1.17292 D29 -0.98246 0.00000 0.00000 0.00000 0.00000 -0.98246 D30 -2.99406 0.00000 0.00000 -0.00001 -0.00001 -2.99407 D31 -1.57260 0.00000 0.00000 -0.00001 -0.00001 -1.57260 D32 0.38393 0.00000 0.00000 -0.00002 -0.00002 0.38391 D33 2.86043 0.00000 0.00000 -0.00002 -0.00002 2.86041 D34 1.14486 0.00000 0.00000 0.00003 0.00003 1.14489 D35 3.10138 0.00000 0.00000 0.00001 0.00001 3.10140 D36 -0.70530 0.00000 0.00000 0.00002 0.00002 -0.70528 D37 1.57237 0.00000 0.00000 0.00001 0.00001 1.57238 D38 -0.38404 0.00000 0.00000 0.00003 0.00003 -0.38402 D39 -2.86000 0.00000 0.00000 0.00002 0.00002 -2.85998 D40 -1.14506 0.00000 0.00000 -0.00003 -0.00003 -1.14509 D41 -3.10147 0.00000 0.00000 -0.00001 -0.00001 -3.10148 D42 0.70576 0.00000 0.00000 -0.00002 -0.00002 0.70574 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000020 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-1.287529D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4057 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4057 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0888 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0876 -DE/DX = 0.0 ! ! R6 R(3,14) 1.9844 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0888 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0876 -DE/DX = 0.0 ! ! R9 R(6,11) 1.9844 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0898 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4057 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4057 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0888 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0876 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0888 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0876 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6839 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6904 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.1383 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.4049 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.1014 -DE/DX = 0.0 ! ! A6 A(1,3,14) 103.3673 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.7348 -DE/DX = 0.0 ! ! A8 A(4,3,14) 102.2393 -DE/DX = 0.0 ! ! A9 A(5,3,14) 97.3395 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.3916 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.0947 -DE/DX = 0.0 ! ! A12 A(1,6,11) 103.389 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.7348 -DE/DX = 0.0 ! ! A14 A(7,6,11) 102.2274 -DE/DX = 0.0 ! ! A15 A(8,6,11) 97.3617 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.6839 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.6904 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.1383 -DE/DX = 0.0 ! ! A19 A(6,11,9) 103.3673 -DE/DX = 0.0 ! ! A20 A(6,11,12) 102.2393 -DE/DX = 0.0 ! ! A21 A(6,11,13) 97.3395 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.4049 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.1014 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.7348 -DE/DX = 0.0 ! ! A25 A(3,14,9) 103.389 -DE/DX = 0.0 ! ! A26 A(3,14,15) 102.2274 -DE/DX = 0.0 ! ! A27 A(3,14,16) 97.3617 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.3916 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.0947 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.7348 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -21.9975 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -163.8906 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 90.1031 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.6963 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 40.4107 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -65.5956 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 22.0041 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 163.8659 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -90.0902 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 177.7013 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -40.4369 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 65.607 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) 54.052 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) 177.5362 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) -67.2041 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 177.5471 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) -58.9687 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) 56.291 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -67.197 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 56.2873 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) 171.5469 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -54.052 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -177.5471 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 67.197 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) -177.5362 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 58.9687 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -56.2873 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) 67.2041 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -56.291 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -171.5469 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -90.1031 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 21.9975 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 163.8906 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 65.5956 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.6963 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -40.4107 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 90.0902 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -22.0041 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -163.8659 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -65.607 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -177.7013 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 40.4369 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.373126 -0.047654 -0.483761 2 1 0 1.868629 -0.994153 -0.699059 3 6 0 0.462047 0.443691 -1.434804 4 1 0 0.546324 0.093161 -2.462175 5 1 0 0.167603 1.488621 -1.370050 6 6 0 1.267485 0.342970 0.862453 7 1 0 1.964393 -0.084231 1.581707 8 1 0 1.026013 1.381467 1.076975 9 6 0 -1.373126 0.047654 0.483761 10 1 0 -1.868629 0.994153 0.699059 11 6 0 -0.462047 -0.443691 1.434804 12 1 0 -0.546324 -0.093161 2.462175 13 1 0 -0.167603 -1.488621 1.370050 14 6 0 -1.267485 -0.342970 -0.862453 15 1 0 -1.964393 0.084231 -1.581707 16 1 0 -1.026013 -1.381467 -1.076975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089833 0.000000 3 C 1.405691 2.141772 0.000000 4 H 2.148849 2.457502 1.088790 0.000000 5 H 2.144513 3.083485 1.087552 1.812036 0.000000 6 C 1.405717 2.141866 2.436446 3.411104 2.739768 7 H 2.148742 2.457442 3.411024 4.288982 3.796733 8 H 2.144475 3.083483 2.739802 3.796764 2.595434 9 C 2.913260 3.604636 2.684325 3.516376 2.808353 10 H 3.604636 4.458160 3.207559 4.078871 2.944818 11 C 2.684325 3.207559 3.142618 4.060969 3.463740 12 H 3.516376 4.078871 4.060969 5.047556 4.206860 13 H 2.808353 2.944818 3.463740 4.206860 4.060108 14 C 2.683924 3.207171 1.984365 2.457484 2.381567 15 H 3.515951 4.078484 2.457316 2.660640 2.561741 16 H 2.808349 2.944789 2.381925 2.562333 3.122181 6 7 8 9 10 6 C 0.000000 7 H 1.088810 0.000000 8 H 1.087568 1.812066 0.000000 9 C 2.683924 3.515951 2.808349 0.000000 10 H 3.207171 4.078484 2.944789 1.089833 0.000000 11 C 1.984365 2.457316 2.381925 1.405691 2.141772 12 H 2.457484 2.660640 2.562333 2.148849 2.457502 13 H 2.381567 2.561741 3.122181 2.144513 3.083485 14 C 3.141957 4.060283 3.463408 1.405717 2.141866 15 H 4.060283 5.046873 4.206416 2.148742 2.457442 16 H 3.463408 4.206416 4.060063 2.144475 3.083483 11 12 13 14 15 11 C 0.000000 12 H 1.088790 0.000000 13 H 1.087552 1.812036 0.000000 14 C 2.436446 3.411104 2.739768 0.000000 15 H 3.411024 4.288982 3.796733 1.088810 0.000000 16 H 2.739802 3.796764 2.595434 1.087568 1.812066 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.373126 -0.047654 -0.483761 2 1 0 1.868629 -0.994153 -0.699059 3 6 0 0.462047 0.443691 -1.434804 4 1 0 0.546324 0.093161 -2.462175 5 1 0 0.167603 1.488621 -1.370050 6 6 0 1.267485 0.342970 0.862453 7 1 0 1.964393 -0.084231 1.581707 8 1 0 1.026013 1.381467 1.076975 9 6 0 -1.373126 0.047654 0.483761 10 1 0 -1.868629 0.994153 0.699059 11 6 0 -0.462047 -0.443691 1.434804 12 1 0 -0.546324 -0.093161 2.462175 13 1 0 -0.167603 -1.488621 1.370050 14 6 0 -1.267485 -0.342970 -0.862453 15 1 0 -1.964393 0.084231 -1.581707 16 1 0 -1.026013 -1.381467 -1.076975 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5168316 4.0382172 2.4486833 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18659 -10.18659 -10.18657 -10.18656 -10.16979 Alpha occ. eigenvalues -- -10.16979 -0.80614 -0.74925 -0.69825 -0.63026 Alpha occ. eigenvalues -- -0.55515 -0.54087 -0.46912 -0.44903 -0.43138 Alpha occ. eigenvalues -- -0.40086 -0.37106 -0.36320 -0.35626 -0.34799 Alpha occ. eigenvalues -- -0.33415 -0.26160 -0.19567 Alpha virt. eigenvalues -- -0.00987 0.05803 0.10960 0.11191 0.13051 Alpha virt. eigenvalues -- 0.14436 0.15065 0.15431 0.18926 0.19166 Alpha virt. eigenvalues -- 0.19824 0.19961 0.22317 0.30317 0.31555 Alpha virt. eigenvalues -- 0.35224 0.35245 0.50045 0.50241 0.50676 Alpha virt. eigenvalues -- 0.52060 0.57302 0.57347 0.60589 0.61431 Alpha virt. eigenvalues -- 0.63083 0.64686 0.66814 0.73115 0.74126 Alpha virt. eigenvalues -- 0.78508 0.78828 0.79628 0.81581 0.83554 Alpha virt. eigenvalues -- 0.84169 0.85793 0.88785 0.91694 0.92518 Alpha virt. eigenvalues -- 0.92574 0.94717 0.95464 1.03742 1.13457 Alpha virt. eigenvalues -- 1.15641 1.19489 1.21443 1.34341 1.35169 Alpha virt. eigenvalues -- 1.35814 1.44425 1.46324 1.49902 1.53386 Alpha virt. eigenvalues -- 1.57587 1.60504 1.67549 1.73614 1.74399 Alpha virt. eigenvalues -- 1.80483 1.88873 1.93767 1.94378 1.97379 Alpha virt. eigenvalues -- 1.99993 2.03803 2.04701 2.08167 2.11972 Alpha virt. eigenvalues -- 2.14549 2.15720 2.18092 2.21808 2.22429 Alpha virt. eigenvalues -- 2.22735 2.31825 2.33363 2.35130 2.35548 Alpha virt. eigenvalues -- 2.39546 2.42439 2.43681 2.46029 2.48469 Alpha virt. eigenvalues -- 2.50006 2.55602 2.56498 2.58866 2.59104 Alpha virt. eigenvalues -- 2.60619 2.64184 2.66021 2.82978 2.84375 Alpha virt. eigenvalues -- 2.85076 2.86629 2.88200 2.89885 3.01484 Alpha virt. eigenvalues -- 3.05052 3.21527 3.26884 3.31438 3.32224 Alpha virt. eigenvalues -- 3.41630 3.42437 3.47964 3.50889 3.63630 Alpha virt. eigenvalues -- 3.64658 4.22442 4.36565 4.42643 4.61675 Alpha virt. eigenvalues -- 4.63984 4.69123 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.800007 0.388678 0.548107 -0.027661 -0.033488 0.548156 2 H 0.388678 0.645616 -0.051791 -0.008008 0.005761 -0.051787 3 C 0.548107 -0.051791 4.987802 0.369327 0.386618 -0.050994 4 H -0.027661 -0.008008 0.369327 0.611756 -0.043034 0.005426 5 H -0.033488 0.005761 0.386618 -0.043034 0.605674 -0.008660 6 C 0.548156 -0.051787 -0.050994 0.005426 -0.008660 4.987869 7 H -0.027672 -0.008009 0.005428 -0.000222 -0.000111 0.369319 8 H -0.033491 0.005760 -0.008660 -0.000110 0.004824 0.386619 9 C -0.051594 -0.000484 -0.039065 0.002049 -0.007583 -0.039132 10 H -0.000484 0.000029 -0.001229 -0.000049 0.001594 -0.001232 11 C -0.039065 -0.001229 -0.021818 0.000613 -0.000291 0.147237 12 H 0.002049 -0.000049 0.000613 -0.000001 -0.000044 -0.009324 13 H -0.007583 0.001594 -0.000291 -0.000044 0.000074 -0.022304 14 C -0.039132 -0.001232 0.147237 -0.009324 -0.022304 -0.021844 15 H 0.002050 -0.000050 -0.009338 -0.000860 -0.002431 0.000615 16 H -0.007580 0.001594 -0.022284 -0.002429 0.002440 -0.000292 7 8 9 10 11 12 1 C -0.027672 -0.033491 -0.051594 -0.000484 -0.039065 0.002049 2 H -0.008009 0.005760 -0.000484 0.000029 -0.001229 -0.000049 3 C 0.005428 -0.008660 -0.039065 -0.001229 -0.021818 0.000613 4 H -0.000222 -0.000110 0.002049 -0.000049 0.000613 -0.000001 5 H -0.000111 0.004824 -0.007583 0.001594 -0.000291 -0.000044 6 C 0.369319 0.386619 -0.039132 -0.001232 0.147237 -0.009324 7 H 0.611794 -0.043029 0.002050 -0.000050 -0.009338 -0.000860 8 H -0.043029 0.605671 -0.007580 0.001594 -0.022284 -0.002429 9 C 0.002050 -0.007580 4.800007 0.388678 0.548107 -0.027661 10 H -0.000050 0.001594 0.388678 0.645616 -0.051791 -0.008008 11 C -0.009338 -0.022284 0.548107 -0.051791 4.987802 0.369327 12 H -0.000860 -0.002429 -0.027661 -0.008008 0.369327 0.611756 13 H -0.002431 0.002440 -0.033488 0.005761 0.386618 -0.043034 14 C 0.000615 -0.000292 0.548156 -0.051787 -0.050994 0.005426 15 H -0.000001 -0.000044 -0.027672 -0.008009 0.005428 -0.000222 16 H -0.000044 0.000074 -0.033491 0.005760 -0.008660 -0.000110 13 14 15 16 1 C -0.007583 -0.039132 0.002050 -0.007580 2 H 0.001594 -0.001232 -0.000050 0.001594 3 C -0.000291 0.147237 -0.009338 -0.022284 4 H -0.000044 -0.009324 -0.000860 -0.002429 5 H 0.000074 -0.022304 -0.002431 0.002440 6 C -0.022304 -0.021844 0.000615 -0.000292 7 H -0.002431 0.000615 -0.000001 -0.000044 8 H 0.002440 -0.000292 -0.000044 0.000074 9 C -0.033488 0.548156 -0.027672 -0.033491 10 H 0.005761 -0.051787 -0.008009 0.005760 11 C 0.386618 -0.050994 0.005428 -0.008660 12 H -0.043034 0.005426 -0.000222 -0.000110 13 H 0.605674 -0.008660 -0.000111 0.004824 14 C -0.008660 4.987869 0.369319 0.386619 15 H -0.000111 0.369319 0.611794 -0.043029 16 H 0.004824 0.386619 -0.043029 0.605671 Mulliken charges: 1 1 C -0.021297 2 H 0.073606 3 C -0.239663 4 H 0.102570 5 H 0.110962 6 C -0.239672 7 H 0.102559 8 H 0.110936 9 C -0.021297 10 H 0.073606 11 C -0.239663 12 H 0.102570 13 H 0.110962 14 C -0.239672 15 H 0.102559 16 H 0.110936 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.052308 3 C -0.026131 6 C -0.026177 9 C 0.052308 11 C -0.026131 14 C -0.026177 Electronic spatial extent (au): = 572.7057 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.0483 YY= -37.0109 ZZ= -36.1254 XY= -2.2951 XZ= 1.8393 YZ= 0.7387 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9868 YY= 1.0507 ZZ= 1.9361 XY= -2.2951 XZ= 1.8393 YZ= 0.7387 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -367.0314 YYYY= -98.7690 ZZZZ= -320.6543 XXXY= -29.4413 XXXZ= 11.9604 YYYX= -18.0998 YYYZ= 11.5820 ZZZX= 3.4191 ZZZY= 13.2012 XXYY= -76.5183 XXZZ= -113.1640 YYZZ= -72.9976 XXYZ= 6.0926 YYXZ= 1.2752 ZZXY= -8.7110 N-N= 2.303626888635D+02 E-N=-1.002918600795D+03 KE= 2.322232202278D+02 Symmetry AG KE= 1.145811391149D+02 Symmetry AU KE= 1.176420811129D+02 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RB3LYP|6-31G(d,p)|C6H10|JAB213|14-D ec-2015|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d,p) geom=connec tivity||Chair TS 6-31||0,1|C,1.3731263064,-0.0476544446,-0.4837609876| H,1.8686287521,-0.994152725,-0.6990591164|C,0.4620474326,0.4436906579, -1.4348042999|H,0.5463242178,0.0931605136,-2.4621751061|H,0.1676033997 ,1.48862067,-1.3700502046|C,1.2674853638,0.3429701193,0.8624531914|H,1 .9643928091,-0.0842309948,1.5817069878|H,1.0260126915,1.3814668766,1.0 769748853|C,-1.3731263064,0.0476544446,0.4837609876|H,-1.8686287521,0. 994152725,0.6990591164|C,-0.4620474326,-0.4436906579,1.4348042999|H,-0 .5463242178,-0.0931605136,2.4621751061|H,-0.1676033997,-1.48862067,1.3 700502046|C,-1.2674853638,-0.3429701193,-0.8624531914|H,-1.9643928091, 0.0842309948,-1.5817069878|H,-1.0260126915,-1.3814668766,-1.0769748853 ||Version=EM64W-G09RevD.01|State=1-AG|HF=-234.5720009|RMSD=6.897e-009| RMSF=7.997e-006|Dipole=0.,0.,0.|Quadrupole=-2.2205939,0.7811454,1.4394 486,-1.7063591,1.3675114,0.5492187|PG=CI [X(C6H10)]||@ TELEVISION IS CALLED A MEDIUM BECAUSE IT ISN'T RARE, AND IT ISN'T WELL DONE. Job cpu time: 0 days 0 hours 1 minutes 34.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 13:27:13 2015. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Chair_TS_opt+frq_6-31.chk" ------------- Chair TS 6-31 ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.3731263064,-0.0476544446,-0.4837609876 H,0,1.8686287521,-0.994152725,-0.6990591164 C,0,0.4620474326,0.4436906579,-1.4348042999 H,0,0.5463242178,0.0931605136,-2.4621751061 H,0,0.1676033997,1.48862067,-1.3700502046 C,0,1.2674853638,0.3429701193,0.8624531914 H,0,1.9643928091,-0.0842309948,1.5817069878 H,0,1.0260126915,1.3814668766,1.0769748853 C,0,-1.3731263064,0.0476544446,0.4837609876 H,0,-1.8686287521,0.994152725,0.6990591164 C,0,-0.4620474326,-0.4436906579,1.4348042999 H,0,-0.5463242178,-0.0931605136,2.4621751061 H,0,-0.1676033997,-1.48862067,1.3700502046 C,0,-1.2674853638,-0.3429701193,-0.8624531914 H,0,-1.9643928091,0.0842309948,-1.5817069878 H,0,-1.0260126915,-1.3814668766,-1.0769748853 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4057 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4057 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0888 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0876 calculate D2E/DX2 analytically ! ! R6 R(3,14) 1.9844 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0888 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0876 calculate D2E/DX2 analytically ! ! R9 R(6,11) 1.9844 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0898 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4057 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.4057 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0888 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0876 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0888 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0876 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.6839 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.6904 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.1383 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.4049 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.1014 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 103.3673 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 112.7348 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 102.2393 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 97.3395 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.3916 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.0947 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 103.389 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 112.7348 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 102.2274 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 97.3617 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 117.6839 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 117.6904 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.1383 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 103.3673 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 102.2393 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 97.3395 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 118.4049 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.1014 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 112.7348 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 103.389 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 102.2274 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 97.3617 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.3916 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 118.0947 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 112.7348 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -21.9975 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -163.8906 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 90.1031 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -177.6963 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 40.4107 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) -65.5956 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 22.0041 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 163.8659 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -90.0902 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 177.7013 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -40.4369 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) 65.607 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) 54.052 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) 177.5362 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) -67.2041 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) 177.5471 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) -58.9687 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) 56.291 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) -67.197 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) 56.2873 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) 171.5469 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) -54.052 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) -177.5471 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) 67.197 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) -177.5362 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) 58.9687 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) -56.2873 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) 67.2041 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) -56.291 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) -171.5469 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) -90.1031 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 21.9975 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 163.8906 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) 65.5956 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 177.6963 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -40.4107 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) 90.0902 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -22.0041 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -163.8659 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) -65.607 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -177.7013 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 40.4369 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.373126 -0.047654 -0.483761 2 1 0 1.868629 -0.994153 -0.699059 3 6 0 0.462047 0.443691 -1.434804 4 1 0 0.546324 0.093161 -2.462175 5 1 0 0.167603 1.488621 -1.370050 6 6 0 1.267485 0.342970 0.862453 7 1 0 1.964393 -0.084231 1.581707 8 1 0 1.026013 1.381467 1.076975 9 6 0 -1.373126 0.047654 0.483761 10 1 0 -1.868629 0.994153 0.699059 11 6 0 -0.462047 -0.443691 1.434804 12 1 0 -0.546324 -0.093161 2.462175 13 1 0 -0.167603 -1.488621 1.370050 14 6 0 -1.267485 -0.342970 -0.862453 15 1 0 -1.964393 0.084231 -1.581707 16 1 0 -1.026013 -1.381467 -1.076975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089833 0.000000 3 C 1.405691 2.141772 0.000000 4 H 2.148849 2.457502 1.088790 0.000000 5 H 2.144513 3.083485 1.087552 1.812036 0.000000 6 C 1.405717 2.141866 2.436446 3.411104 2.739768 7 H 2.148742 2.457442 3.411024 4.288982 3.796733 8 H 2.144475 3.083483 2.739802 3.796764 2.595434 9 C 2.913260 3.604636 2.684325 3.516376 2.808353 10 H 3.604636 4.458160 3.207559 4.078871 2.944818 11 C 2.684325 3.207559 3.142618 4.060969 3.463740 12 H 3.516376 4.078871 4.060969 5.047556 4.206860 13 H 2.808353 2.944818 3.463740 4.206860 4.060108 14 C 2.683924 3.207171 1.984365 2.457484 2.381567 15 H 3.515951 4.078484 2.457316 2.660640 2.561741 16 H 2.808349 2.944789 2.381925 2.562333 3.122181 6 7 8 9 10 6 C 0.000000 7 H 1.088810 0.000000 8 H 1.087568 1.812066 0.000000 9 C 2.683924 3.515951 2.808349 0.000000 10 H 3.207171 4.078484 2.944789 1.089833 0.000000 11 C 1.984365 2.457316 2.381925 1.405691 2.141772 12 H 2.457484 2.660640 2.562333 2.148849 2.457502 13 H 2.381567 2.561741 3.122181 2.144513 3.083485 14 C 3.141957 4.060283 3.463408 1.405717 2.141866 15 H 4.060283 5.046873 4.206416 2.148742 2.457442 16 H 3.463408 4.206416 4.060063 2.144475 3.083483 11 12 13 14 15 11 C 0.000000 12 H 1.088790 0.000000 13 H 1.087552 1.812036 0.000000 14 C 2.436446 3.411104 2.739768 0.000000 15 H 3.411024 4.288982 3.796733 1.088810 0.000000 16 H 2.739802 3.796764 2.595434 1.087568 1.812066 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.373126 -0.047654 -0.483761 2 1 0 1.868629 -0.994153 -0.699059 3 6 0 0.462047 0.443691 -1.434804 4 1 0 0.546324 0.093161 -2.462175 5 1 0 0.167603 1.488621 -1.370050 6 6 0 1.267485 0.342970 0.862453 7 1 0 1.964393 -0.084231 1.581707 8 1 0 1.026013 1.381467 1.076975 9 6 0 -1.373126 0.047654 0.483761 10 1 0 -1.868629 0.994153 0.699059 11 6 0 -0.462047 -0.443691 1.434804 12 1 0 -0.546324 -0.093161 2.462175 13 1 0 -0.167603 -1.488621 1.370050 14 6 0 -1.267485 -0.342970 -0.862453 15 1 0 -1.964393 0.084231 -1.581707 16 1 0 -1.026013 -1.381467 -1.076975 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5168316 4.0382172 2.4486833 Standard basis: 6-31G(d,p) (6D, 7F) There are 70 symmetry adapted cartesian basis functions of AG symmetry. There are 70 symmetry adapted cartesian basis functions of AU symmetry. There are 70 symmetry adapted basis functions of AG symmetry. There are 70 symmetry adapted basis functions of AU symmetry. 140 basis functions, 238 primitive gaussians, 140 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3626888635 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 140 RedAO= T EigKep= 2.89D-03 NBF= 70 70 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 70 70 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Chair_TS_opt+frq_6-31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=73174084. 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) = -234.572000935 A.U. after 1 cycles NFock= 1 Conv=0.58D-09 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 140 NBasis= 140 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 140 NOA= 23 NOB= 23 NVA= 117 NVB= 117 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 symmetry-blocked form, NReq=73099816. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 9.97D-15 3.70D-09 XBig12= 1.19D+02 8.18D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 9.97D-15 3.70D-09 XBig12= 3.26D+01 1.29D+00. 27 vectors produced by pass 2 Test12= 9.97D-15 3.70D-09 XBig12= 1.00D+00 1.96D-01. 27 vectors produced by pass 3 Test12= 9.97D-15 3.70D-09 XBig12= 5.34D-03 1.06D-02. 27 vectors produced by pass 4 Test12= 9.97D-15 3.70D-09 XBig12= 2.08D-05 8.35D-04. 25 vectors produced by pass 5 Test12= 9.97D-15 3.70D-09 XBig12= 5.65D-08 4.95D-05. 5 vectors produced by pass 6 Test12= 9.97D-15 3.70D-09 XBig12= 7.25D-11 1.89D-06. 3 vectors produced by pass 7 Test12= 9.97D-15 3.70D-09 XBig12= 7.38D-14 4.28D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 168 with 27 vectors. Isotropic polarizability for W= 0.000000 68.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18659 -10.18659 -10.18657 -10.18656 -10.16979 Alpha occ. eigenvalues -- -10.16979 -0.80614 -0.74925 -0.69825 -0.63026 Alpha occ. eigenvalues -- -0.55515 -0.54087 -0.46912 -0.44903 -0.43138 Alpha occ. eigenvalues -- -0.40086 -0.37106 -0.36320 -0.35626 -0.34799 Alpha occ. eigenvalues -- -0.33415 -0.26160 -0.19567 Alpha virt. eigenvalues -- -0.00987 0.05803 0.10960 0.11191 0.13051 Alpha virt. eigenvalues -- 0.14436 0.15065 0.15431 0.18926 0.19166 Alpha virt. eigenvalues -- 0.19824 0.19961 0.22317 0.30317 0.31555 Alpha virt. eigenvalues -- 0.35224 0.35245 0.50045 0.50241 0.50676 Alpha virt. eigenvalues -- 0.52060 0.57302 0.57347 0.60589 0.61431 Alpha virt. eigenvalues -- 0.63083 0.64686 0.66814 0.73115 0.74126 Alpha virt. eigenvalues -- 0.78508 0.78828 0.79628 0.81581 0.83554 Alpha virt. eigenvalues -- 0.84169 0.85793 0.88785 0.91694 0.92518 Alpha virt. eigenvalues -- 0.92574 0.94717 0.95464 1.03742 1.13457 Alpha virt. eigenvalues -- 1.15641 1.19489 1.21443 1.34341 1.35169 Alpha virt. eigenvalues -- 1.35814 1.44425 1.46324 1.49902 1.53386 Alpha virt. eigenvalues -- 1.57587 1.60504 1.67549 1.73614 1.74399 Alpha virt. eigenvalues -- 1.80483 1.88873 1.93767 1.94378 1.97379 Alpha virt. eigenvalues -- 1.99993 2.03803 2.04701 2.08167 2.11972 Alpha virt. eigenvalues -- 2.14549 2.15720 2.18092 2.21808 2.22429 Alpha virt. eigenvalues -- 2.22735 2.31825 2.33363 2.35130 2.35548 Alpha virt. eigenvalues -- 2.39546 2.42439 2.43681 2.46029 2.48469 Alpha virt. eigenvalues -- 2.50006 2.55602 2.56498 2.58866 2.59104 Alpha virt. eigenvalues -- 2.60619 2.64184 2.66021 2.82978 2.84375 Alpha virt. eigenvalues -- 2.85076 2.86629 2.88200 2.89885 3.01484 Alpha virt. eigenvalues -- 3.05052 3.21527 3.26884 3.31438 3.32224 Alpha virt. eigenvalues -- 3.41630 3.42437 3.47964 3.50889 3.63630 Alpha virt. eigenvalues -- 3.64658 4.22442 4.36565 4.42643 4.61675 Alpha virt. eigenvalues -- 4.63984 4.69123 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.800007 0.388678 0.548107 -0.027661 -0.033488 0.548156 2 H 0.388678 0.645616 -0.051791 -0.008008 0.005761 -0.051787 3 C 0.548107 -0.051791 4.987802 0.369327 0.386618 -0.050994 4 H -0.027661 -0.008008 0.369327 0.611756 -0.043034 0.005426 5 H -0.033488 0.005761 0.386618 -0.043034 0.605674 -0.008660 6 C 0.548156 -0.051787 -0.050994 0.005426 -0.008660 4.987869 7 H -0.027672 -0.008009 0.005428 -0.000222 -0.000111 0.369319 8 H -0.033491 0.005760 -0.008660 -0.000110 0.004824 0.386619 9 C -0.051594 -0.000484 -0.039065 0.002049 -0.007583 -0.039132 10 H -0.000484 0.000029 -0.001229 -0.000049 0.001594 -0.001232 11 C -0.039065 -0.001229 -0.021818 0.000613 -0.000291 0.147237 12 H 0.002049 -0.000049 0.000613 -0.000001 -0.000044 -0.009324 13 H -0.007583 0.001594 -0.000291 -0.000044 0.000074 -0.022304 14 C -0.039132 -0.001232 0.147237 -0.009324 -0.022304 -0.021844 15 H 0.002050 -0.000050 -0.009338 -0.000860 -0.002431 0.000615 16 H -0.007580 0.001594 -0.022284 -0.002429 0.002440 -0.000292 7 8 9 10 11 12 1 C -0.027672 -0.033491 -0.051594 -0.000484 -0.039065 0.002049 2 H -0.008009 0.005760 -0.000484 0.000029 -0.001229 -0.000049 3 C 0.005428 -0.008660 -0.039065 -0.001229 -0.021818 0.000613 4 H -0.000222 -0.000110 0.002049 -0.000049 0.000613 -0.000001 5 H -0.000111 0.004824 -0.007583 0.001594 -0.000291 -0.000044 6 C 0.369319 0.386619 -0.039132 -0.001232 0.147237 -0.009324 7 H 0.611794 -0.043029 0.002050 -0.000050 -0.009338 -0.000860 8 H -0.043029 0.605671 -0.007580 0.001594 -0.022284 -0.002429 9 C 0.002050 -0.007580 4.800007 0.388678 0.548107 -0.027661 10 H -0.000050 0.001594 0.388678 0.645616 -0.051791 -0.008008 11 C -0.009338 -0.022284 0.548107 -0.051791 4.987802 0.369327 12 H -0.000860 -0.002429 -0.027661 -0.008008 0.369327 0.611756 13 H -0.002431 0.002440 -0.033488 0.005761 0.386618 -0.043034 14 C 0.000615 -0.000292 0.548156 -0.051787 -0.050994 0.005426 15 H -0.000001 -0.000044 -0.027672 -0.008009 0.005428 -0.000222 16 H -0.000044 0.000074 -0.033491 0.005760 -0.008660 -0.000110 13 14 15 16 1 C -0.007583 -0.039132 0.002050 -0.007580 2 H 0.001594 -0.001232 -0.000050 0.001594 3 C -0.000291 0.147237 -0.009338 -0.022284 4 H -0.000044 -0.009324 -0.000860 -0.002429 5 H 0.000074 -0.022304 -0.002431 0.002440 6 C -0.022304 -0.021844 0.000615 -0.000292 7 H -0.002431 0.000615 -0.000001 -0.000044 8 H 0.002440 -0.000292 -0.000044 0.000074 9 C -0.033488 0.548156 -0.027672 -0.033491 10 H 0.005761 -0.051787 -0.008009 0.005760 11 C 0.386618 -0.050994 0.005428 -0.008660 12 H -0.043034 0.005426 -0.000222 -0.000110 13 H 0.605674 -0.008660 -0.000111 0.004824 14 C -0.008660 4.987869 0.369319 0.386619 15 H -0.000111 0.369319 0.611794 -0.043029 16 H 0.004824 0.386619 -0.043029 0.605671 Mulliken charges: 1 1 C -0.021297 2 H 0.073606 3 C -0.239663 4 H 0.102570 5 H 0.110962 6 C -0.239672 7 H 0.102559 8 H 0.110936 9 C -0.021297 10 H 0.073606 11 C -0.239663 12 H 0.102570 13 H 0.110962 14 C -0.239672 15 H 0.102559 16 H 0.110936 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.052308 3 C -0.026131 6 C -0.026177 9 C 0.052308 11 C -0.026131 14 C -0.026177 APT charges: 1 1 C -0.194425 2 H 0.010206 3 C 0.119720 4 H -0.000543 5 H -0.026972 6 C 0.119602 7 H -0.000554 8 H -0.027034 9 C -0.194425 10 H 0.010206 11 C 0.119720 12 H -0.000543 13 H -0.026972 14 C 0.119602 15 H -0.000554 16 H -0.027034 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.184220 3 C 0.092205 6 C 0.092015 9 C -0.184220 11 C 0.092205 14 C 0.092015 Electronic spatial extent (au): = 572.7057 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.0483 YY= -37.0109 ZZ= -36.1254 XY= -2.2951 XZ= 1.8394 YZ= 0.7387 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9868 YY= 1.0507 ZZ= 1.9361 XY= -2.2951 XZ= 1.8394 YZ= 0.7387 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -367.0314 YYYY= -98.7690 ZZZZ= -320.6543 XXXY= -29.4413 XXXZ= 11.9604 YYYX= -18.0998 YYYZ= 11.5820 ZZZX= 3.4191 ZZZY= 13.2012 XXYY= -76.5183 XXZZ= -113.1640 YYZZ= -72.9976 XXYZ= 6.0926 YYXZ= 1.2752 ZZXY= -8.7110 N-N= 2.303626888635D+02 E-N=-1.002918601267D+03 KE= 2.322232204350D+02 Symmetry AG KE= 1.145811392266D+02 Symmetry AU KE= 1.176420812084D+02 Exact polarizability: 74.724 -2.990 52.622 0.613 -0.017 76.648 Approx polarizability: 137.143 -5.642 77.690 -5.471 0.018 124.213 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -570.4082 0.0005 0.0007 0.0009 18.1174 27.9059 Low frequencies --- 33.2977 198.1135 256.6064 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 7.2080859 0.5288565 2.5104090 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 AU AU AG Frequencies -- -570.4082 198.1135 256.5766 Red. masses -- 10.4354 2.1665 7.9411 Frc consts -- 2.0005 0.0501 0.3080 IR Inten -- 0.0123 0.8388 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.07 -0.02 0.00 -0.05 0.13 0.02 -0.05 2 1 -0.01 0.00 -0.02 -0.07 0.01 -0.20 0.14 0.03 -0.05 3 6 0.43 0.15 -0.10 -0.05 0.14 0.05 0.34 0.13 -0.12 4 1 0.13 0.01 -0.07 -0.07 0.33 -0.02 0.21 0.06 -0.10 5 1 -0.09 -0.03 0.06 -0.11 0.11 0.25 0.14 0.06 -0.01 6 6 -0.40 -0.15 0.17 0.06 -0.14 0.00 0.34 0.13 -0.11 7 1 -0.14 -0.01 0.02 0.04 -0.32 -0.08 0.23 0.07 -0.06 8 1 0.12 0.03 -0.01 0.24 -0.13 0.12 0.11 0.06 -0.08 9 6 -0.03 0.00 -0.07 -0.02 0.00 -0.05 -0.13 -0.02 0.05 10 1 -0.01 0.00 -0.02 -0.07 0.01 -0.20 -0.14 -0.03 0.05 11 6 0.43 0.15 -0.10 -0.05 0.14 0.05 -0.34 -0.13 0.12 12 1 0.13 0.01 -0.07 -0.07 0.33 -0.02 -0.21 -0.06 0.10 13 1 -0.09 -0.03 0.06 -0.11 0.11 0.25 -0.14 -0.06 0.01 14 6 -0.40 -0.15 0.17 0.06 -0.14 0.00 -0.34 -0.13 0.11 15 1 -0.14 -0.01 0.02 0.04 -0.32 -0.08 -0.23 -0.07 0.06 16 1 0.12 0.03 -0.01 0.24 -0.13 0.12 -0.11 -0.06 0.08 4 5 6 AU AG AG Frequencies -- 378.1660 385.6454 444.2768 Red. masses -- 1.9673 4.3306 1.7957 Frc consts -- 0.1658 0.3795 0.2088 IR Inten -- 3.5968 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.16 -0.01 0.04 -0.01 0.11 0.00 0.11 0.00 2 1 0.30 0.30 -0.09 0.04 -0.01 0.10 0.13 0.18 -0.04 3 6 -0.05 -0.06 -0.05 -0.12 -0.08 0.22 -0.01 -0.06 -0.09 4 1 0.06 -0.17 0.00 -0.10 0.03 0.19 0.11 -0.26 -0.01 5 1 -0.23 -0.11 -0.20 -0.15 -0.09 0.30 -0.08 -0.06 -0.34 6 6 -0.01 -0.07 0.06 0.23 0.06 0.10 0.05 -0.07 0.07 7 1 0.04 -0.17 -0.04 0.19 -0.04 0.08 0.09 -0.26 -0.08 8 1 -0.06 -0.13 0.29 0.31 0.07 0.14 0.15 -0.09 0.31 9 6 0.05 0.16 -0.01 -0.04 0.01 -0.11 0.00 -0.11 0.00 10 1 0.30 0.30 -0.09 -0.04 0.01 -0.10 -0.13 -0.18 0.04 11 6 -0.05 -0.06 -0.05 0.12 0.08 -0.22 0.01 0.06 0.09 12 1 0.06 -0.17 0.00 0.10 -0.03 -0.19 -0.11 0.26 0.01 13 1 -0.23 -0.11 -0.20 0.15 0.09 -0.30 0.08 0.06 0.34 14 6 -0.01 -0.07 0.06 -0.23 -0.06 -0.10 -0.05 0.07 -0.07 15 1 0.04 -0.17 -0.04 -0.19 0.04 -0.08 -0.09 0.26 0.08 16 1 -0.06 -0.13 0.29 -0.31 -0.07 -0.14 -0.15 0.09 -0.31 7 8 9 AU AG AG Frequencies -- 488.3603 514.0495 779.1299 Red. masses -- 1.5477 2.7420 1.3890 Frc consts -- 0.2175 0.4269 0.4968 IR Inten -- 1.3532 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.02 0.04 0.23 0.02 -0.08 -0.09 -0.07 0.03 2 1 -0.35 -0.13 0.11 0.53 0.20 -0.18 0.40 0.23 -0.13 3 6 0.02 0.02 -0.08 0.00 -0.08 0.06 0.00 -0.02 -0.03 4 1 0.04 -0.23 0.01 -0.06 0.04 0.01 0.24 0.20 -0.09 5 1 0.10 0.05 -0.31 -0.01 -0.09 0.15 -0.09 -0.06 0.11 6 6 0.07 0.01 0.05 -0.04 -0.08 -0.05 0.02 -0.02 0.03 7 1 0.02 -0.23 -0.05 -0.05 0.03 0.03 0.24 0.19 -0.06 8 1 0.27 0.03 0.18 -0.11 -0.08 -0.12 -0.14 -0.05 -0.03 9 6 -0.10 0.02 0.04 -0.23 -0.02 0.08 0.09 0.07 -0.03 10 1 -0.35 -0.13 0.11 -0.53 -0.20 0.18 -0.40 -0.23 0.13 11 6 0.02 0.02 -0.08 0.00 0.08 -0.06 0.00 0.02 0.03 12 1 0.04 -0.23 0.01 0.06 -0.04 -0.01 -0.24 -0.20 0.09 13 1 0.10 0.05 -0.31 0.01 0.09 -0.15 0.09 0.06 -0.11 14 6 0.07 0.01 0.05 0.04 0.08 0.05 -0.02 0.02 -0.03 15 1 0.02 -0.23 -0.05 0.05 -0.03 -0.03 -0.24 -0.19 0.06 16 1 0.27 0.03 0.18 0.11 0.08 0.12 0.14 0.05 0.03 10 11 12 AU AG AU Frequencies -- 789.2098 824.8541 874.9173 Red. masses -- 1.7108 1.1627 1.1120 Frc consts -- 0.6278 0.4661 0.5015 IR Inten -- 151.0725 0.0000 30.4943 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.05 -0.05 0.00 0.00 -0.02 0.01 0.00 0.04 2 1 -0.33 -0.24 0.10 0.02 0.00 0.07 0.05 -0.01 0.15 3 6 -0.03 -0.01 0.04 0.02 -0.04 -0.04 -0.01 -0.02 -0.04 4 1 -0.31 -0.17 0.08 0.11 0.30 -0.14 0.35 0.27 -0.11 5 1 0.10 0.04 -0.07 -0.18 -0.12 0.27 0.14 0.03 0.07 6 6 -0.05 0.00 -0.01 -0.04 0.04 -0.01 -0.02 0.02 -0.03 7 1 -0.29 -0.16 0.12 -0.18 -0.29 -0.07 -0.35 -0.27 0.11 8 1 0.12 0.04 0.00 0.32 0.10 0.11 -0.07 -0.03 0.14 9 6 0.15 0.05 -0.05 0.00 0.00 0.02 0.01 0.00 0.04 10 1 -0.33 -0.24 0.10 -0.02 0.00 -0.07 0.05 -0.01 0.15 11 6 -0.03 -0.01 0.04 -0.02 0.04 0.04 -0.01 -0.02 -0.04 12 1 -0.31 -0.17 0.08 -0.11 -0.30 0.14 0.35 0.27 -0.11 13 1 0.10 0.04 -0.07 0.18 0.12 -0.27 0.14 0.03 0.07 14 6 -0.05 0.00 -0.01 0.04 -0.04 0.01 -0.02 0.02 -0.03 15 1 -0.29 -0.16 0.12 0.18 0.29 0.07 -0.35 -0.27 0.11 16 1 0.12 0.04 0.00 -0.32 -0.10 -0.11 -0.07 -0.03 0.14 13 14 15 AU AG AU Frequencies -- 934.4216 986.7774 988.1000 Red. masses -- 1.2580 1.5968 1.1702 Frc consts -- 0.6472 0.9161 0.6731 IR Inten -- 0.6287 0.0000 21.7228 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.08 0.03 -0.03 -0.02 -0.05 0.01 2 1 -0.06 0.01 -0.18 -0.30 -0.20 0.05 0.39 0.21 -0.13 3 6 -0.02 0.07 0.01 -0.05 -0.02 -0.07 0.00 0.03 0.04 4 1 0.24 -0.15 0.10 0.22 0.29 -0.17 -0.13 -0.21 0.11 5 1 0.09 0.13 -0.33 0.06 0.01 0.04 0.20 0.09 -0.14 6 6 0.02 -0.07 -0.01 0.01 -0.04 0.09 -0.02 0.03 -0.03 7 1 -0.12 0.13 0.24 0.22 0.30 0.09 -0.18 -0.20 -0.02 8 1 -0.28 -0.10 -0.21 0.06 0.04 -0.16 0.24 0.09 -0.01 9 6 0.01 0.00 0.02 -0.08 -0.03 0.03 -0.02 -0.05 0.01 10 1 -0.06 0.01 -0.18 0.30 0.20 -0.05 0.39 0.21 -0.13 11 6 -0.02 0.07 0.01 0.05 0.02 0.07 0.00 0.03 0.04 12 1 0.24 -0.15 0.10 -0.22 -0.29 0.17 -0.13 -0.21 0.11 13 1 0.09 0.13 -0.33 -0.06 -0.01 -0.04 0.20 0.09 -0.14 14 6 0.02 -0.07 -0.01 -0.01 0.04 -0.09 -0.02 0.03 -0.03 15 1 -0.12 0.13 0.24 -0.22 -0.30 -0.09 -0.18 -0.20 -0.02 16 1 -0.28 -0.10 -0.21 -0.06 -0.04 0.16 0.24 0.09 -0.01 16 17 18 AG AU AU Frequencies -- 992.7629 1033.4605 1040.6798 Red. masses -- 1.0482 1.6369 1.0413 Frc consts -- 0.6087 1.0301 0.6645 IR Inten -- 0.0000 0.2159 1.5733 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.05 0.00 0.00 0.00 -0.01 2 1 -0.06 0.03 -0.27 -0.14 -0.03 0.05 -0.05 0.01 -0.15 3 6 0.00 0.02 0.02 0.01 -0.02 0.11 0.00 -0.02 0.01 4 1 0.29 -0.08 0.08 0.42 -0.09 0.17 0.23 0.00 0.02 5 1 -0.30 -0.05 -0.16 0.07 0.00 -0.06 -0.41 -0.14 0.00 6 6 0.01 -0.02 0.00 -0.06 -0.01 -0.10 0.01 0.02 0.01 7 1 -0.22 0.00 0.23 0.23 -0.06 -0.40 -0.16 -0.01 0.16 8 1 0.13 0.07 -0.28 0.10 0.00 0.01 0.32 0.15 -0.25 9 6 0.01 0.00 0.00 -0.01 0.05 0.00 0.00 0.00 -0.01 10 1 0.06 -0.03 0.27 -0.14 -0.03 0.05 -0.05 0.01 -0.15 11 6 0.00 -0.02 -0.02 0.01 -0.02 0.11 0.00 -0.02 0.01 12 1 -0.29 0.08 -0.08 0.42 -0.09 0.17 0.23 0.00 0.02 13 1 0.30 0.05 0.16 0.07 0.00 -0.06 -0.41 -0.14 0.00 14 6 -0.01 0.02 0.00 -0.06 -0.01 -0.10 0.01 0.02 0.01 15 1 0.22 0.00 -0.23 0.23 -0.06 -0.40 -0.16 -0.01 0.16 16 1 -0.13 -0.07 0.28 0.10 0.00 0.01 0.32 0.15 -0.25 19 20 21 AG AG AG Frequencies -- 1045.7278 1112.1849 1116.5533 Red. masses -- 1.3058 1.2311 1.1977 Frc consts -- 0.8413 0.8972 0.8797 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.01 0.00 -0.03 -0.01 0.04 0.00 2 1 0.06 0.00 -0.02 0.03 0.01 0.02 -0.25 -0.11 0.08 3 6 0.00 0.01 -0.08 -0.07 -0.02 0.00 0.03 -0.04 0.02 4 1 -0.43 0.02 -0.12 0.33 0.13 -0.03 0.13 0.01 0.02 5 1 -0.19 -0.06 0.08 0.34 0.10 -0.06 -0.35 -0.17 0.14 6 6 0.05 0.00 0.06 0.05 0.03 -0.03 0.02 -0.03 -0.05 7 1 -0.26 0.01 0.36 -0.29 -0.14 0.19 0.05 -0.01 -0.07 8 1 -0.20 -0.05 0.04 -0.26 -0.08 0.15 -0.40 -0.18 0.12 9 6 0.00 0.03 0.00 0.01 0.00 0.03 0.01 -0.04 0.00 10 1 -0.06 0.00 0.02 -0.03 -0.01 -0.02 0.25 0.11 -0.08 11 6 0.00 -0.01 0.08 0.07 0.02 0.00 -0.03 0.04 -0.02 12 1 0.43 -0.02 0.12 -0.33 -0.13 0.03 -0.13 -0.01 -0.02 13 1 0.19 0.06 -0.08 -0.34 -0.10 0.06 0.35 0.17 -0.14 14 6 -0.05 0.00 -0.06 -0.05 -0.03 0.03 -0.02 0.03 0.05 15 1 0.26 -0.01 -0.36 0.29 0.14 -0.19 -0.05 0.01 0.07 16 1 0.20 0.05 -0.04 0.26 0.08 -0.15 0.40 0.18 -0.12 22 23 24 AU AU AG Frequencies -- 1145.3388 1254.3122 1266.3413 Red. masses -- 1.3895 1.4039 1.9115 Frc consts -- 1.0739 1.3014 1.8061 IR Inten -- 0.5599 1.2776 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 0.03 0.00 0.09 -0.09 0.13 0.04 2 1 0.04 0.02 -0.01 0.18 -0.02 0.52 -0.05 0.16 0.03 3 6 -0.07 -0.03 -0.04 -0.02 0.06 -0.04 0.04 -0.07 0.00 4 1 0.12 0.18 -0.11 -0.11 0.02 -0.04 -0.14 0.01 -0.03 5 1 0.41 0.11 -0.02 -0.23 0.01 -0.14 0.31 -0.02 0.31 6 6 -0.04 -0.04 0.07 -0.01 -0.05 -0.05 0.03 -0.07 -0.03 7 1 0.17 0.18 0.02 0.06 -0.02 -0.10 -0.09 0.01 0.12 8 1 0.33 0.12 -0.23 0.09 0.01 -0.26 0.05 0.01 -0.44 9 6 0.02 0.02 -0.01 0.03 0.00 0.09 0.09 -0.13 -0.04 10 1 0.04 0.02 -0.01 0.18 -0.02 0.52 0.05 -0.16 -0.03 11 6 -0.07 -0.03 -0.04 -0.02 0.06 -0.04 -0.04 0.07 0.00 12 1 0.12 0.18 -0.11 -0.11 0.02 -0.04 0.14 -0.01 0.03 13 1 0.41 0.11 -0.02 -0.23 0.01 -0.14 -0.31 0.02 -0.31 14 6 -0.04 -0.04 0.07 -0.01 -0.05 -0.05 -0.03 0.07 0.03 15 1 0.17 0.18 0.02 0.06 -0.02 -0.10 0.09 -0.01 -0.12 16 1 0.33 0.12 -0.23 0.09 0.01 -0.26 -0.05 -0.01 0.44 25 26 27 AG AU AU Frequencies -- 1291.0897 1295.7161 1430.2909 Red. masses -- 1.2759 2.0362 1.3882 Frc consts -- 1.2531 2.0141 1.6732 IR Inten -- 0.0000 1.8097 0.7149 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.09 0.13 0.04 0.04 -0.01 0.12 2 1 -0.20 0.03 -0.58 -0.07 0.16 0.02 -0.15 0.02 -0.42 3 6 0.04 -0.05 0.02 0.07 -0.07 0.01 0.02 -0.02 -0.02 4 1 -0.03 -0.06 0.03 -0.21 -0.07 0.01 -0.19 0.24 -0.13 5 1 0.15 -0.03 0.16 0.22 -0.05 0.33 -0.03 -0.01 -0.18 6 6 -0.02 0.04 0.05 0.05 -0.06 -0.06 -0.02 0.02 0.00 7 1 0.04 0.05 0.00 -0.17 -0.08 0.12 0.06 -0.22 -0.24 8 1 -0.02 0.01 0.22 -0.04 -0.02 -0.40 -0.09 0.03 -0.16 9 6 0.02 0.00 0.05 -0.09 0.13 0.04 0.04 -0.01 0.12 10 1 0.20 -0.03 0.58 -0.07 0.16 0.02 -0.15 0.02 -0.42 11 6 -0.04 0.05 -0.02 0.07 -0.07 0.01 0.02 -0.02 -0.02 12 1 0.03 0.06 -0.03 -0.21 -0.07 0.01 -0.19 0.24 -0.13 13 1 -0.15 0.03 -0.16 0.22 -0.05 0.33 -0.03 -0.01 -0.18 14 6 0.02 -0.04 -0.05 0.05 -0.06 -0.06 -0.02 0.02 0.00 15 1 -0.04 -0.05 0.00 -0.17 -0.08 0.12 0.06 -0.22 -0.24 16 1 0.02 -0.01 -0.22 -0.04 -0.02 -0.40 -0.09 0.03 -0.16 28 29 30 AG AU AG Frequencies -- 1460.7908 1539.8448 1540.4346 Red. masses -- 1.2156 1.2708 1.2457 Frc consts -- 1.5284 1.7753 1.7417 IR Inten -- 0.0000 7.2804 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.09 -0.03 0.02 0.01 -0.03 0.02 0.01 2 1 0.08 -0.01 0.23 -0.01 0.04 0.01 -0.02 0.03 0.01 3 6 0.00 0.02 0.00 0.04 -0.04 0.05 0.04 -0.04 0.05 4 1 0.16 -0.30 0.13 -0.16 0.32 -0.09 -0.14 0.32 -0.09 5 1 -0.01 -0.01 0.29 -0.02 -0.02 -0.35 -0.02 -0.02 -0.33 6 6 -0.01 -0.02 0.00 0.00 -0.03 -0.06 0.00 -0.03 -0.06 7 1 -0.03 0.28 0.22 -0.06 0.29 0.19 -0.04 0.31 0.18 8 1 0.18 -0.01 0.22 0.19 -0.05 0.26 0.19 -0.05 0.27 9 6 0.03 0.00 0.09 -0.03 0.02 0.01 0.03 -0.02 -0.01 10 1 -0.08 0.01 -0.23 -0.01 0.04 0.01 0.02 -0.03 -0.01 11 6 0.00 -0.02 0.00 0.04 -0.04 0.05 -0.04 0.04 -0.05 12 1 -0.16 0.30 -0.13 -0.16 0.32 -0.09 0.14 -0.32 0.09 13 1 0.01 0.01 -0.29 -0.02 -0.02 -0.35 0.02 0.02 0.33 14 6 0.01 0.02 0.00 0.00 -0.03 -0.06 0.00 0.03 0.06 15 1 0.03 -0.28 -0.22 -0.06 0.29 0.19 0.04 -0.31 -0.18 16 1 -0.18 0.01 -0.22 0.19 -0.05 0.26 -0.19 0.05 -0.27 31 32 33 AU AG AG Frequencies -- 1549.1485 1607.2454 3125.8960 Red. masses -- 1.6739 3.0775 1.0587 Frc consts -- 2.3669 4.6840 6.0950 IR Inten -- 0.0156 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.11 -0.08 0.01 -0.22 0.00 0.00 0.00 2 1 -0.08 0.01 -0.22 0.11 -0.01 0.31 0.01 -0.01 0.00 3 6 -0.02 0.03 -0.08 0.08 -0.04 0.11 0.01 -0.02 0.03 4 1 0.04 -0.27 0.03 -0.06 0.20 0.03 0.02 -0.12 -0.32 5 1 0.00 0.01 0.34 -0.06 -0.05 -0.31 -0.09 0.31 0.03 6 6 -0.03 -0.03 -0.08 0.01 0.02 0.14 0.01 0.02 0.03 7 1 -0.01 0.29 0.09 0.06 -0.21 -0.03 -0.24 0.16 -0.25 8 1 0.23 -0.04 0.29 -0.15 0.08 -0.27 0.09 -0.34 -0.06 9 6 0.04 0.00 0.11 0.08 -0.01 0.22 0.00 0.00 0.00 10 1 -0.08 0.01 -0.22 -0.11 0.01 -0.31 -0.01 0.01 0.00 11 6 -0.02 0.03 -0.08 -0.08 0.04 -0.11 -0.01 0.02 -0.03 12 1 0.04 -0.27 0.03 0.06 -0.20 -0.03 -0.02 0.12 0.32 13 1 0.00 0.01 0.34 0.06 0.05 0.31 0.09 -0.31 -0.03 14 6 -0.03 -0.03 -0.08 -0.01 -0.02 -0.14 -0.01 -0.02 -0.03 15 1 -0.01 0.29 0.09 -0.06 0.21 0.03 0.24 -0.16 0.25 16 1 0.23 -0.04 0.29 0.15 -0.08 0.27 -0.09 0.34 0.06 34 35 36 AU AU AG Frequencies -- 3126.6708 3129.6735 3130.3449 Red. masses -- 1.0585 1.0574 1.0593 Frc consts -- 6.0967 6.1024 6.1156 IR Inten -- 23.8419 48.7863 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 2 1 -0.09 0.17 0.04 0.01 -0.01 0.00 0.12 -0.22 -0.05 3 6 0.01 -0.01 0.03 -0.01 0.02 -0.03 -0.01 0.02 -0.03 4 1 0.02 -0.12 -0.32 -0.03 0.13 0.35 -0.03 0.13 0.35 5 1 -0.08 0.27 0.03 0.11 -0.35 -0.03 0.09 -0.30 -0.03 6 6 -0.01 -0.01 -0.03 -0.01 -0.02 -0.02 0.01 0.01 0.02 7 1 0.25 -0.16 0.26 0.21 -0.14 0.21 -0.21 0.14 -0.22 8 1 -0.08 0.31 0.06 -0.08 0.31 0.06 0.07 -0.27 -0.05 9 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 10 1 -0.09 0.17 0.04 0.01 -0.01 0.00 -0.12 0.22 0.05 11 6 0.01 -0.01 0.03 -0.01 0.02 -0.03 0.01 -0.02 0.03 12 1 0.02 -0.12 -0.32 -0.03 0.13 0.35 0.03 -0.13 -0.35 13 1 -0.08 0.27 0.03 0.11 -0.35 -0.03 -0.09 0.30 0.03 14 6 -0.01 -0.01 -0.03 -0.01 -0.02 -0.02 -0.01 -0.01 -0.02 15 1 0.25 -0.16 0.26 0.21 -0.14 0.21 0.21 -0.14 0.22 16 1 -0.08 0.31 0.06 -0.08 0.31 0.06 -0.07 0.27 0.05 37 38 39 AU AG AU Frequencies -- 3143.3278 3144.1771 3199.7726 Red. masses -- 1.0889 1.0873 1.1150 Frc consts -- 6.3391 6.3333 6.7260 IR Inten -- 20.2613 0.0000 9.4212 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.01 0.03 -0.05 -0.01 0.00 0.00 0.00 2 1 -0.30 0.57 0.13 -0.29 0.55 0.13 0.00 0.01 0.00 3 6 -0.01 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.04 0.03 4 1 0.00 0.01 0.03 0.00 0.02 0.07 0.02 -0.11 -0.32 5 1 0.05 -0.17 -0.01 0.06 -0.19 -0.01 0.10 -0.32 -0.02 6 6 0.00 0.01 0.01 0.00 0.01 0.01 0.03 -0.04 0.01 7 1 -0.02 0.02 -0.02 -0.04 0.03 -0.04 -0.23 0.14 -0.24 8 1 0.04 -0.17 -0.04 0.05 -0.19 -0.04 -0.09 0.35 0.08 9 6 0.03 -0.05 -0.01 -0.03 0.05 0.01 0.00 0.00 0.00 10 1 -0.30 0.57 0.13 0.29 -0.55 -0.13 0.00 0.01 0.00 11 6 -0.01 0.01 0.00 0.01 -0.01 0.01 -0.01 0.04 0.03 12 1 0.00 0.01 0.03 0.00 -0.02 -0.07 0.02 -0.11 -0.32 13 1 0.05 -0.17 -0.01 -0.06 0.19 0.01 0.10 -0.32 -0.02 14 6 0.00 0.01 0.01 0.00 -0.01 -0.01 0.03 -0.04 0.01 15 1 -0.02 0.02 -0.02 0.04 -0.03 0.04 -0.23 0.14 -0.24 16 1 0.04 -0.17 -0.04 -0.05 0.19 0.04 -0.09 0.35 0.08 40 41 42 AG AG AU Frequencies -- 3202.6556 3203.6417 3205.3054 Red. masses -- 1.1146 1.1140 1.1123 Frc consts -- 6.7357 6.7365 6.7332 IR Inten -- 0.0000 0.0000 55.5371 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 2 1 0.06 -0.12 -0.03 -0.02 0.03 0.01 -0.07 0.14 0.03 3 6 -0.01 0.03 0.02 0.01 -0.05 -0.04 0.01 -0.04 -0.03 4 1 0.02 -0.08 -0.23 -0.03 0.13 0.40 -0.02 0.11 0.33 5 1 0.07 -0.23 -0.01 -0.12 0.42 0.03 -0.10 0.35 0.02 6 6 -0.03 0.05 -0.02 -0.02 0.03 -0.01 0.02 -0.04 0.01 7 1 0.27 -0.16 0.28 0.15 -0.09 0.16 -0.20 0.12 -0.21 8 1 0.10 -0.41 -0.09 0.06 -0.25 -0.05 -0.08 0.32 0.07 9 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 10 1 -0.06 0.12 0.03 0.02 -0.03 -0.01 -0.07 0.14 0.03 11 6 0.01 -0.03 -0.02 -0.01 0.05 0.04 0.01 -0.04 -0.03 12 1 -0.02 0.08 0.23 0.03 -0.13 -0.40 -0.02 0.11 0.33 13 1 -0.07 0.23 0.01 0.12 -0.42 -0.03 -0.10 0.35 0.02 14 6 0.03 -0.05 0.02 0.02 -0.03 0.01 0.02 -0.04 0.01 15 1 -0.27 0.16 -0.28 -0.15 0.09 -0.16 -0.20 0.12 -0.21 16 1 -0.10 0.41 0.09 -0.06 0.25 0.05 -0.08 0.32 0.07 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.55911 446.91534 737.02517 X 0.93296 0.33190 -0.13938 Y 0.16193 -0.04113 0.98595 Z -0.32150 0.94242 0.09211 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21677 0.19380 0.11752 Rotational constants (GHZ): 4.51683 4.03822 2.44868 1 imaginary frequencies ignored. Zero-point vibrational energy 371895.0 (Joules/Mol) 88.88503 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 285.04 369.16 544.10 554.86 639.21 (Kelvin) 702.64 739.60 1120.99 1135.50 1186.78 1258.81 1344.42 1419.75 1421.65 1428.36 1486.92 1497.30 1504.57 1600.18 1606.47 1647.89 1804.67 1821.98 1857.59 1864.24 2057.87 2101.75 2215.49 2216.34 2228.88 2312.46 4497.46 4498.58 4502.90 4503.86 4522.54 4523.76 4603.75 4607.90 4609.32 4611.71 Zero-point correction= 0.141647 (Hartree/Particle) Thermal correction to Energy= 0.147591 Thermal correction to Enthalpy= 0.148535 Thermal correction to Gibbs Free Energy= 0.112745 Sum of electronic and zero-point Energies= -234.430354 Sum of electronic and thermal Energies= -234.424410 Sum of electronic and thermal Enthalpies= -234.423466 Sum of electronic and thermal Free Energies= -234.459256 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.615 23.417 75.326 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.379 Vibrational 90.837 17.455 9.818 Vibration 1 0.637 1.843 2.151 Vibration 2 0.666 1.752 1.685 Vibration 3 0.748 1.517 1.046 Vibration 4 0.754 1.501 1.017 Vibration 5 0.804 1.374 0.813 Vibration 6 0.844 1.276 0.688 Vibration 7 0.869 1.219 0.624 Q Log10(Q) Ln(Q) Total Bot 0.138343D-51 -51.859042 -119.409856 Total V=0 0.196817D+14 13.294063 30.610711 Vib (Bot) 0.364477D-64 -64.438330 -148.374738 Vib (Bot) 1 0.100719D+01 0.003113 0.007167 Vib (Bot) 2 0.758280D+00 -0.120170 -0.276702 Vib (Bot) 3 0.478724D+00 -0.319915 -0.736631 Vib (Bot) 4 0.466980D+00 -0.330702 -0.761469 Vib (Bot) 5 0.387779D+00 -0.411416 -0.947320 Vib (Bot) 6 0.340001D+00 -0.468520 -1.078806 Vib (Bot) 7 0.315714D+00 -0.500706 -1.152918 Vib (V=0) 0.518531D+01 0.714775 1.645830 Vib (V=0) 1 0.162447D+01 0.210712 0.485183 Vib (V=0) 2 0.140829D+01 0.148692 0.342376 Vib (V=0) 3 0.119223D+01 0.076359 0.175822 Vib (V=0) 4 0.118416D+01 0.073409 0.169031 Vib (V=0) 5 0.113275D+01 0.054134 0.124648 Vib (V=0) 6 0.110465D+01 0.043224 0.099528 Vib (V=0) 7 0.109133D+01 0.037958 0.087401 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129865D+06 5.113491 11.774248 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009433 -0.000023084 -0.000004016 2 1 -0.000005000 0.000003191 0.000003175 3 6 -0.000008542 0.000007503 -0.000013604 4 1 -0.000000856 -0.000006138 0.000004238 5 1 0.000003612 -0.000007616 -0.000003950 6 6 0.000002873 0.000010103 0.000014294 7 1 -0.000002536 0.000001557 -0.000004334 8 1 0.000004074 -0.000003283 -0.000004921 9 6 -0.000009433 0.000023084 0.000004016 10 1 0.000005000 -0.000003191 -0.000003175 11 6 0.000008542 -0.000007503 0.000013604 12 1 0.000000856 0.000006138 -0.000004238 13 1 -0.000003612 0.000007616 0.000003950 14 6 -0.000002873 -0.000010103 -0.000014294 15 1 0.000002536 -0.000001557 0.000004334 16 1 -0.000004074 0.000003283 0.000004921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023084 RMS 0.000007996 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012394 RMS 0.000003211 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 --- -0.04090 0.00477 0.00735 0.00934 0.01158 Eigenvalues --- 0.01532 0.02421 0.02532 0.03797 0.03949 Eigenvalues --- 0.04195 0.04463 0.05146 0.05264 0.05396 Eigenvalues --- 0.05590 0.05654 0.05738 0.05939 0.07019 Eigenvalues --- 0.07057 0.07423 0.08484 0.10484 0.11387 Eigenvalues --- 0.13690 0.14843 0.15251 0.34224 0.34821 Eigenvalues --- 0.34941 0.35126 0.35191 0.35288 0.35316 Eigenvalues --- 0.35495 0.35550 0.35631 0.35793 0.41783 Eigenvalues --- 0.45060 0.47245 Eigenvectors required to have negative eigenvalues: R6 R9 R2 R11 R3 1 -0.56748 0.56748 0.11339 -0.11339 -0.11227 R12 D10 D41 D4 D35 1 0.11227 -0.10736 -0.10736 -0.10659 -0.10659 Angle between quadratic step and forces= 52.34 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.32D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05949 -0.00001 0.00000 -0.00003 -0.00003 2.05946 R2 2.65637 0.00001 0.00000 0.00003 0.00003 2.65640 R3 2.65642 0.00001 0.00000 0.00003 0.00003 2.65645 R4 2.05752 0.00000 0.00000 -0.00001 -0.00001 2.05750 R5 2.05518 0.00000 0.00000 -0.00001 -0.00001 2.05516 R6 3.74991 0.00000 0.00000 0.00001 0.00001 3.74992 R7 2.05755 0.00000 0.00000 -0.00001 -0.00001 2.05754 R8 2.05521 0.00000 0.00000 -0.00001 -0.00001 2.05519 R9 3.74991 0.00000 0.00000 0.00001 0.00001 3.74992 R10 2.05949 -0.00001 0.00000 -0.00003 -0.00003 2.05946 R11 2.65637 0.00001 0.00000 0.00003 0.00003 2.65640 R12 2.65642 0.00001 0.00000 0.00003 0.00003 2.65645 R13 2.05752 0.00000 0.00000 -0.00001 -0.00001 2.05750 R14 2.05518 0.00000 0.00000 -0.00001 -0.00001 2.05516 R15 2.05755 0.00000 0.00000 -0.00001 -0.00001 2.05754 R16 2.05521 0.00000 0.00000 -0.00001 -0.00001 2.05519 A1 2.05397 0.00000 0.00000 0.00001 0.00001 2.05398 A2 2.05408 0.00000 0.00000 0.00001 0.00001 2.05409 A3 2.09681 0.00000 0.00000 -0.00001 -0.00001 2.09680 A4 2.06656 0.00000 0.00000 -0.00001 -0.00001 2.06654 A5 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 A6 1.80410 0.00000 0.00000 -0.00001 -0.00001 1.80409 A7 1.96759 0.00000 0.00000 0.00001 0.00001 1.96761 A8 1.78441 0.00000 0.00000 0.00000 0.00000 1.78441 A9 1.69889 0.00000 0.00000 0.00001 0.00001 1.69891 A10 2.06632 0.00000 0.00000 -0.00001 -0.00001 2.06631 A11 2.06114 0.00000 0.00000 0.00000 0.00000 2.06114 A12 1.80448 0.00000 0.00000 -0.00002 -0.00002 1.80446 A13 1.96759 0.00000 0.00000 0.00001 0.00001 1.96761 A14 1.78420 0.00000 0.00000 0.00000 0.00000 1.78420 A15 1.69928 0.00000 0.00000 0.00001 0.00001 1.69930 A16 2.05397 0.00000 0.00000 0.00001 0.00001 2.05398 A17 2.05408 0.00000 0.00000 0.00001 0.00001 2.05409 A18 2.09681 0.00000 0.00000 -0.00001 -0.00001 2.09680 A19 1.80410 0.00000 0.00000 -0.00001 -0.00001 1.80409 A20 1.78441 0.00000 0.00000 0.00000 0.00000 1.78441 A21 1.69889 0.00000 0.00000 0.00001 0.00001 1.69891 A22 2.06656 0.00000 0.00000 -0.00001 -0.00001 2.06654 A23 2.06126 0.00000 0.00000 0.00000 0.00000 2.06126 A24 1.96759 0.00000 0.00000 0.00001 0.00001 1.96761 A25 1.80448 0.00000 0.00000 -0.00002 -0.00002 1.80446 A26 1.78420 0.00000 0.00000 0.00000 0.00000 1.78420 A27 1.69928 0.00000 0.00000 0.00001 0.00001 1.69930 A28 2.06632 0.00000 0.00000 -0.00001 -0.00001 2.06631 A29 2.06114 0.00000 0.00000 0.00000 0.00000 2.06114 A30 1.96759 0.00000 0.00000 0.00001 0.00001 1.96761 D1 -0.38393 0.00000 0.00000 0.00002 0.00002 -0.38391 D2 -2.86043 0.00000 0.00000 0.00002 0.00002 -2.86041 D3 1.57260 0.00000 0.00000 0.00001 0.00001 1.57260 D4 -3.10138 0.00000 0.00000 -0.00001 -0.00001 -3.10140 D5 0.70530 0.00000 0.00000 -0.00002 -0.00002 0.70528 D6 -1.14486 0.00000 0.00000 -0.00003 -0.00003 -1.14489 D7 0.38404 0.00000 0.00000 -0.00003 -0.00003 0.38402 D8 2.86000 0.00000 0.00000 -0.00001 -0.00001 2.85999 D9 -1.57237 0.00000 0.00000 -0.00001 -0.00001 -1.57238 D10 3.10147 0.00000 0.00000 0.00001 0.00001 3.10149 D11 -0.70576 0.00000 0.00000 0.00002 0.00002 -0.70573 D12 1.14506 0.00000 0.00000 0.00003 0.00003 1.14509 D13 0.94338 0.00000 0.00000 0.00002 0.00002 0.94341 D14 3.09859 0.00000 0.00000 0.00000 0.00000 3.09859 D15 -1.17293 0.00000 0.00000 0.00002 0.00002 -1.17291 D16 3.09878 0.00000 0.00000 0.00000 0.00000 3.09878 D17 -1.02920 0.00000 0.00000 -0.00002 -0.00002 -1.02922 D18 0.98246 0.00000 0.00000 0.00000 0.00000 0.98246 D19 -1.17281 0.00000 0.00000 0.00002 0.00002 -1.17279 D20 0.98240 0.00000 0.00000 0.00000 0.00000 0.98240 D21 2.99406 0.00000 0.00000 0.00002 0.00002 2.99407 D22 -0.94338 0.00000 0.00000 -0.00002 -0.00002 -0.94341 D23 -3.09878 0.00000 0.00000 0.00000 0.00000 -3.09878 D24 1.17281 0.00000 0.00000 -0.00002 -0.00002 1.17279 D25 -3.09859 0.00000 0.00000 0.00000 0.00000 -3.09859 D26 1.02920 0.00000 0.00000 0.00002 0.00002 1.02922 D27 -0.98240 0.00000 0.00000 0.00000 0.00000 -0.98240 D28 1.17293 0.00000 0.00000 -0.00002 -0.00002 1.17291 D29 -0.98246 0.00000 0.00000 0.00000 0.00000 -0.98246 D30 -2.99406 0.00000 0.00000 -0.00002 -0.00002 -2.99407 D31 -1.57260 0.00000 0.00000 -0.00001 -0.00001 -1.57260 D32 0.38393 0.00000 0.00000 -0.00002 -0.00002 0.38391 D33 2.86043 0.00000 0.00000 -0.00002 -0.00002 2.86041 D34 1.14486 0.00000 0.00000 0.00003 0.00003 1.14489 D35 3.10138 0.00000 0.00000 0.00001 0.00001 3.10140 D36 -0.70530 0.00000 0.00000 0.00002 0.00002 -0.70528 D37 1.57237 0.00000 0.00000 0.00001 0.00001 1.57238 D38 -0.38404 0.00000 0.00000 0.00003 0.00003 -0.38402 D39 -2.86000 0.00000 0.00000 0.00001 0.00001 -2.85999 D40 -1.14506 0.00000 0.00000 -0.00003 -0.00003 -1.14509 D41 -3.10147 0.00000 0.00000 -0.00001 -0.00001 -3.10149 D42 0.70576 0.00000 0.00000 -0.00002 -0.00002 0.70573 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000024 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-1.406572D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4057 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4057 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0888 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0876 -DE/DX = 0.0 ! ! R6 R(3,14) 1.9844 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0888 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0876 -DE/DX = 0.0 ! ! R9 R(6,11) 1.9844 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0898 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4057 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4057 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0888 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0876 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0888 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0876 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6839 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6904 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.1383 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.4049 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.1014 -DE/DX = 0.0 ! ! A6 A(1,3,14) 103.3673 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.7348 -DE/DX = 0.0 ! ! A8 A(4,3,14) 102.2393 -DE/DX = 0.0 ! ! A9 A(5,3,14) 97.3395 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.3916 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.0947 -DE/DX = 0.0 ! ! A12 A(1,6,11) 103.389 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.7348 -DE/DX = 0.0 ! ! A14 A(7,6,11) 102.2274 -DE/DX = 0.0 ! ! A15 A(8,6,11) 97.3617 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.6839 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.6904 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.1383 -DE/DX = 0.0 ! ! A19 A(6,11,9) 103.3673 -DE/DX = 0.0 ! ! A20 A(6,11,12) 102.2393 -DE/DX = 0.0 ! ! A21 A(6,11,13) 97.3395 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.4049 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.1014 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.7348 -DE/DX = 0.0 ! ! A25 A(3,14,9) 103.389 -DE/DX = 0.0 ! ! A26 A(3,14,15) 102.2274 -DE/DX = 0.0 ! ! A27 A(3,14,16) 97.3617 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.3916 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.0947 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.7348 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -21.9975 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -163.8906 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 90.1031 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.6963 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 40.4107 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -65.5956 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 22.0041 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 163.8659 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -90.0902 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 177.7013 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -40.4369 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 65.607 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) 54.052 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) 177.5362 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) -67.2041 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 177.5471 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) -58.9687 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) 56.291 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -67.197 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 56.2873 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) 171.5469 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -54.052 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -177.5471 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 67.197 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) -177.5362 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 58.9687 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -56.2873 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) 67.2041 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -56.291 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -171.5469 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -90.1031 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 21.9975 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 163.8906 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 65.5956 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.6963 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -40.4107 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 90.0902 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -22.0041 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -163.8659 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -65.607 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -177.7013 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 40.4369 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RB3LYP|6-31G(d,p)|C6H10|JAB213|14- Dec-2015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq||Chair TS 6-31||0,1|C,1.3731263064,-0.0476544446,-0.48376 09876|H,1.8686287521,-0.994152725,-0.6990591164|C,0.4620474326,0.44369 06579,-1.4348042999|H,0.5463242178,0.0931605136,-2.4621751061|H,0.1676 033997,1.48862067,-1.3700502046|C,1.2674853638,0.3429701193,0.86245319 14|H,1.9643928091,-0.0842309948,1.5817069878|H,1.0260126915,1.38146687 66,1.0769748853|C,-1.3731263064,0.0476544446,0.4837609876|H,-1.8686287 521,0.994152725,0.6990591164|C,-0.4620474326,-0.4436906579,1.434804299 9|H,-0.5463242178,-0.0931605136,2.4621751061|H,-0.1676033997,-1.488620 67,1.3700502046|C,-1.2674853638,-0.3429701193,-0.8624531914|H,-1.96439 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File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 13:28:18 2015.