Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3888. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 18-Dec-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2 \chair_TS_opt+frq_6-31x2.chk Default route: MaxDisk=10GB ------------------------------------------------------------ # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g 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=6,11=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=6,11=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 (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 172 primitive gaussians, 74 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= 74 RedAO= T EigKep= 3.91D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 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 (AG) (AU) (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) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (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=5820854. 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) = -234.502799652 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=5789486. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 1.20D-01 1.82D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 1.06D-02 3.03D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 1.50D-04 2.39D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 5.25D-07 1.27D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 2.90D-09 1.39D-05. 17 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 5.93D-12 6.52D-07. 3 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 5.96D-15 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 140 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) (AU) (AG) (AU) (AG) (AG) (AU) (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) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.17716 -10.17716 -10.17714 -10.17713 -10.16164 Alpha occ. eigenvalues -- -10.16164 -0.81453 -0.75886 -0.70216 -0.63724 Alpha occ. eigenvalues -- -0.55892 -0.54810 -0.47813 -0.45754 -0.43870 Alpha occ. eigenvalues -- -0.40970 -0.37581 -0.36453 -0.36011 -0.35375 Alpha occ. eigenvalues -- -0.33854 -0.25256 -0.19972 Alpha virt. eigenvalues -- 0.00384 0.05167 0.11155 0.11429 0.13300 Alpha virt. eigenvalues -- 0.14432 0.15175 0.15875 0.19245 0.19370 Alpha virt. eigenvalues -- 0.20282 0.20491 0.22880 0.31710 0.31985 Alpha virt. eigenvalues -- 0.36306 0.36656 0.52283 0.52908 0.53389 Alpha virt. eigenvalues -- 0.55905 0.58010 0.59222 0.62058 0.66467 Alpha virt. eigenvalues -- 0.67070 0.68076 0.68376 0.76765 0.77413 Alpha virt. eigenvalues -- 0.80837 0.83061 0.84449 0.87018 0.87921 Alpha virt. eigenvalues -- 0.89298 0.92621 0.96317 0.98054 0.99485 Alpha virt. eigenvalues -- 1.00042 1.01054 1.07384 1.15451 1.23583 Alpha virt. eigenvalues -- 1.25176 1.26875 1.31005 1.43130 1.53389 Alpha virt. eigenvalues -- 1.88459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.871755 0.383534 0.533265 -0.029070 -0.038619 0.533306 2 H 0.383534 0.618467 -0.052171 -0.007504 0.005681 -0.052171 3 C 0.533265 -0.052171 5.101276 0.360831 0.381591 -0.056623 4 H -0.029070 -0.007504 0.360831 0.593614 -0.042713 0.006026 5 H -0.038619 0.005681 0.381591 -0.042713 0.589097 -0.008587 6 C 0.533306 -0.052171 -0.056623 0.006026 -0.008587 5.101150 7 H -0.029081 -0.007504 0.006028 -0.000247 -0.000054 0.360841 8 H -0.038636 0.005683 -0.008595 -0.000054 0.005082 0.381606 9 C -0.058433 -0.000473 -0.042227 0.002188 -0.007815 -0.042240 10 H -0.000473 0.000032 -0.001197 -0.000042 0.001608 -0.001198 11 C -0.042227 -0.001197 -0.025285 0.000637 -0.000451 0.137156 12 H 0.002188 -0.000042 0.000637 -0.000002 -0.000038 -0.009784 13 H -0.007815 0.001608 -0.000451 -0.000038 0.000072 -0.021704 14 C -0.042240 -0.001198 0.137156 -0.009784 -0.021704 -0.025270 15 H 0.002188 -0.000042 -0.009798 -0.000667 -0.002209 0.000637 16 H -0.007814 0.001608 -0.021688 -0.002208 0.002307 -0.000451 7 8 9 10 11 12 1 C -0.029081 -0.038636 -0.058433 -0.000473 -0.042227 0.002188 2 H -0.007504 0.005683 -0.000473 0.000032 -0.001197 -0.000042 3 C 0.006028 -0.008595 -0.042227 -0.001197 -0.025285 0.000637 4 H -0.000247 -0.000054 0.002188 -0.000042 0.000637 -0.000002 5 H -0.000054 0.005082 -0.007815 0.001608 -0.000451 -0.000038 6 C 0.360841 0.381606 -0.042240 -0.001198 0.137156 -0.009784 7 H 0.593591 -0.042692 0.002188 -0.000042 -0.009798 -0.000667 8 H -0.042692 0.589070 -0.007814 0.001608 -0.021688 -0.002208 9 C 0.002188 -0.007814 4.871755 0.383534 0.533265 -0.029070 10 H -0.000042 0.001608 0.383534 0.618467 -0.052171 -0.007504 11 C -0.009798 -0.021688 0.533265 -0.052171 5.101276 0.360831 12 H -0.000667 -0.002208 -0.029070 -0.007504 0.360831 0.593614 13 H -0.002209 0.002307 -0.038619 0.005681 0.381591 -0.042713 14 C 0.000637 -0.000451 0.533306 -0.052171 -0.056623 0.006026 15 H -0.000002 -0.000038 -0.029081 -0.007504 0.006028 -0.000247 16 H -0.000038 0.000072 -0.038636 0.005683 -0.008595 -0.000054 13 14 15 16 1 C -0.007815 -0.042240 0.002188 -0.007814 2 H 0.001608 -0.001198 -0.000042 0.001608 3 C -0.000451 0.137156 -0.009798 -0.021688 4 H -0.000038 -0.009784 -0.000667 -0.002208 5 H 0.000072 -0.021704 -0.002209 0.002307 6 C -0.021704 -0.025270 0.000637 -0.000451 7 H -0.002209 0.000637 -0.000002 -0.000038 8 H 0.002307 -0.000451 -0.000038 0.000072 9 C -0.038619 0.533306 -0.029081 -0.038636 10 H 0.005681 -0.052171 -0.007504 0.005683 11 C 0.381591 -0.056623 0.006028 -0.008595 12 H -0.042713 0.006026 -0.000247 -0.000054 13 H 0.589097 -0.008587 -0.000054 0.005082 14 C -0.008587 5.101150 0.360841 0.381606 15 H -0.000054 0.360841 0.593591 -0.042692 16 H 0.005082 0.381606 -0.042692 0.589070 Mulliken charges: 1 1 C -0.031828 2 H 0.105689 3 C -0.302750 4 H 0.129032 5 H 0.136753 6 C -0.302694 7 H 0.129048 8 H 0.136749 9 C -0.031828 10 H 0.105689 11 C -0.302750 12 H 0.129032 13 H 0.136753 14 C -0.302694 15 H 0.129048 16 H 0.136749 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.073861 3 C -0.036964 6 C -0.036896 9 C 0.073861 11 C -0.036964 14 C -0.036896 APT charges: 1 1 C -0.359004 2 H 0.407177 3 C -0.854471 4 H 0.478752 5 H 0.351584 6 C -0.854243 7 H 0.478692 8 H 0.351513 9 C -0.359004 10 H 0.407177 11 C -0.854471 12 H 0.478752 13 H 0.351584 14 C -0.854243 15 H 0.478692 16 H 0.351513 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.048173 3 C -0.024135 6 C -0.024038 9 C 0.048173 11 C -0.024135 14 C -0.024038 Electronic spatial extent (au): = 568.0105 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= -41.2496 YY= -36.9702 ZZ= -36.2085 XY= -2.4138 XZ= 1.8818 YZ= 0.7848 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1068 YY= 1.1726 ZZ= 1.9343 XY= -2.4138 XZ= 1.8818 YZ= 0.7848 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= -366.3776 YYYY= -98.8779 ZZZZ= -314.6791 XXXY= -30.9002 XXXZ= 12.5522 YYYX= -19.0520 YYYZ= 11.7286 ZZZX= 4.7422 ZZZY= 13.5504 XXYY= -76.1825 XXZZ= -112.1595 YYZZ= -71.7663 XXYZ= 6.2645 YYXZ= 1.6191 ZZXY= -9.1850 N-N= 2.317647993515D+02 E-N=-1.006682228442D+03 KE= 2.334402606123D+02 Symmetry AG KE= 1.151856904022D+02 Symmetry AU KE= 1.182545702101D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 120.493 -6.076 71.748 -1.102 0.096 118.490 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 0.008348607 0.001897001 -0.002906694 2 1 0.004258202 -0.008721070 -0.001881677 3 6 -0.004868618 -0.002773558 -0.004941843 4 1 0.000713098 -0.001767274 -0.008769578 5 1 -0.002732426 0.008964973 -0.000078944 6 6 -0.000958576 -0.003262049 0.006729576 7 1 0.006008509 -0.002406565 0.006233091 8 1 -0.001826096 0.008861305 0.002485421 9 6 -0.008348607 -0.001897001 0.002906694 10 1 -0.004258202 0.008721070 0.001881677 11 6 0.004868618 0.002773558 0.004941843 12 1 -0.000713098 0.001767274 0.008769578 13 1 0.002732426 -0.008964973 0.000078944 14 6 0.000958576 0.003262049 -0.006729576 15 1 -0.006008509 0.002406565 -0.006233091 16 1 0.001826096 -0.008861305 -0.002485421 ------------------------------------------------------------------- Cartesian Forces: Max 0.008964973 RMS 0.005120636 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017120182 RMS 0.004871743 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 --- -0.03722 0.00534 0.00883 0.01088 0.01259 Eigenvalues --- 0.01606 0.02703 0.02720 0.04037 0.04138 Eigenvalues --- 0.04392 0.04476 0.05490 0.05582 0.05707 Eigenvalues --- 0.05842 0.05898 0.06131 0.06393 0.07234 Eigenvalues --- 0.07288 0.07607 0.08874 0.11256 0.12386 Eigenvalues --- 0.14260 0.15177 0.16405 0.38079 0.38145 Eigenvalues --- 0.38261 0.38306 0.38419 0.38467 0.38594 Eigenvalues --- 0.38632 0.38719 0.38726 0.39559 0.46418 Eigenvalues --- 0.51051 0.53421 Eigenvectors required to have negative eigenvalues: R9 R6 D41 D10 D35 1 0.56255 -0.56255 -0.11617 -0.11617 -0.11586 D4 D32 D1 D7 D38 1 -0.11586 -0.11295 -0.11295 -0.11279 -0.11279 RFO step: Lambda0=0.000000000D+00 Lambda=-5.03013433D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02228282 RMS(Int)= 0.00011778 Iteration 2 RMS(Cart)= 0.00008482 RMS(Int)= 0.00005334 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005334 ClnCor: largest displacement from symmetrization is 7.80D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03304 0.00988 0.00000 0.02557 0.02557 2.05861 R2 2.62556 0.01700 0.00000 0.03081 0.03081 2.65636 R3 2.62541 0.01712 0.00000 0.03100 0.03100 2.65641 R4 2.03335 0.00888 0.00000 0.02264 0.02264 2.05599 R5 2.03007 0.00934 0.00000 0.02411 0.02411 2.05418 R6 3.81738 0.00450 0.00000 0.03310 0.03310 3.85047 R7 2.03333 0.00889 0.00000 0.02269 0.02269 2.05602 R8 2.03007 0.00935 0.00000 0.02411 0.02411 2.05419 R9 3.81738 0.00450 0.00000 0.03310 0.03310 3.85047 R10 2.03304 0.00988 0.00000 0.02557 0.02557 2.05861 R11 2.62556 0.01700 0.00000 0.03081 0.03081 2.65636 R12 2.62541 0.01712 0.00000 0.03100 0.03100 2.65641 R13 2.03335 0.00888 0.00000 0.02264 0.02264 2.05599 R14 2.03007 0.00934 0.00000 0.02411 0.02411 2.05418 R15 2.03333 0.00889 0.00000 0.02269 0.02269 2.05602 R16 2.03007 0.00935 0.00000 0.02411 0.02411 2.05419 A1 2.06304 -0.00043 0.00000 -0.00619 -0.00621 2.05683 A2 2.06318 -0.00042 0.00000 -0.00615 -0.00617 2.05701 A3 2.10241 0.00069 0.00000 0.00695 0.00685 2.10926 A4 2.07719 0.00048 0.00000 0.00020 0.00005 2.07724 A5 2.07432 -0.00026 0.00000 -0.00233 -0.00234 2.07198 A6 1.77808 0.00036 0.00000 0.00940 0.00928 1.78736 A7 1.98650 -0.00055 0.00000 -0.00822 -0.00823 1.97826 A8 1.75537 0.00069 0.00000 0.01366 0.01367 1.76904 A9 1.68316 -0.00052 0.00000 -0.00527 -0.00522 1.67794 A10 2.07730 0.00045 0.00000 -0.00021 -0.00036 2.07694 A11 2.07406 -0.00025 0.00000 -0.00226 -0.00227 2.07179 A12 1.77798 0.00042 0.00000 0.00996 0.00984 1.78782 A13 1.98679 -0.00055 0.00000 -0.00842 -0.00844 1.97835 A14 1.75507 0.00068 0.00000 0.01396 0.01396 1.76903 A15 1.68332 -0.00052 0.00000 -0.00517 -0.00513 1.67819 A16 2.06304 -0.00043 0.00000 -0.00619 -0.00621 2.05683 A17 2.06318 -0.00042 0.00000 -0.00615 -0.00617 2.05701 A18 2.10241 0.00069 0.00000 0.00695 0.00685 2.10926 A19 1.77808 0.00036 0.00000 0.00940 0.00928 1.78736 A20 1.75537 0.00069 0.00000 0.01366 0.01367 1.76904 A21 1.68316 -0.00052 0.00000 -0.00527 -0.00522 1.67794 A22 2.07719 0.00048 0.00000 0.00020 0.00005 2.07724 A23 2.07432 -0.00026 0.00000 -0.00233 -0.00234 2.07198 A24 1.98650 -0.00055 0.00000 -0.00822 -0.00823 1.97826 A25 1.77798 0.00042 0.00000 0.00996 0.00984 1.78782 A26 1.75507 0.00068 0.00000 0.01396 0.01396 1.76903 A27 1.68332 -0.00052 0.00000 -0.00517 -0.00513 1.67819 A28 2.07730 0.00045 0.00000 -0.00021 -0.00036 2.07694 A29 2.07406 -0.00025 0.00000 -0.00226 -0.00227 2.07179 A30 1.98679 -0.00055 0.00000 -0.00842 -0.00844 1.97835 D1 -0.31605 -0.00077 0.00000 -0.01883 -0.01881 -0.33486 D2 -2.87093 0.00001 0.00000 0.00282 0.00279 -2.86814 D3 1.59221 0.00050 0.00000 0.00411 0.00412 1.59633 D4 -3.10270 -0.00018 0.00000 -0.00060 -0.00056 -3.10326 D5 0.62560 0.00061 0.00000 0.02105 0.02103 0.64664 D6 -1.19444 0.00110 0.00000 0.02234 0.02237 -1.17207 D7 0.31564 0.00082 0.00000 0.01969 0.01967 0.33531 D8 2.87087 -0.00002 0.00000 -0.00300 -0.00297 2.86790 D9 -1.59224 -0.00047 0.00000 -0.00380 -0.00381 -1.59605 D10 3.10226 0.00022 0.00000 0.00145 0.00141 3.10368 D11 -0.62569 -0.00062 0.00000 -0.02124 -0.02123 -0.64692 D12 1.19439 -0.00107 0.00000 -0.02204 -0.02207 1.17231 D13 0.95998 -0.00108 0.00000 -0.01545 -0.01555 0.94442 D14 3.10531 -0.00019 0.00000 -0.00693 -0.00693 3.09838 D15 -1.15734 -0.00076 0.00000 -0.01403 -0.01408 -1.17142 D16 3.10533 -0.00017 0.00000 -0.00679 -0.00680 3.09853 D17 -1.03252 0.00071 0.00000 0.00173 0.00183 -1.03070 D18 0.98802 0.00015 0.00000 -0.00537 -0.00533 0.98269 D19 -1.15759 -0.00073 0.00000 -0.01378 -0.01383 -1.17142 D20 0.98774 0.00015 0.00000 -0.00525 -0.00520 0.98253 D21 3.00828 -0.00041 0.00000 -0.01236 -0.01236 2.99592 D22 -0.95998 0.00108 0.00000 0.01545 0.01555 -0.94442 D23 -3.10533 0.00017 0.00000 0.00679 0.00680 -3.09853 D24 1.15759 0.00073 0.00000 0.01378 0.01383 1.17142 D25 -3.10531 0.00019 0.00000 0.00693 0.00693 -3.09838 D26 1.03252 -0.00071 0.00000 -0.00173 -0.00183 1.03070 D27 -0.98774 -0.00015 0.00000 0.00525 0.00520 -0.98253 D28 1.15734 0.00076 0.00000 0.01403 0.01408 1.17142 D29 -0.98802 -0.00015 0.00000 0.00537 0.00533 -0.98269 D30 -3.00828 0.00041 0.00000 0.01236 0.01236 -2.99592 D31 -1.59221 -0.00050 0.00000 -0.00411 -0.00412 -1.59633 D32 0.31605 0.00077 0.00000 0.01883 0.01881 0.33486 D33 2.87093 -0.00001 0.00000 -0.00282 -0.00279 2.86814 D34 1.19444 -0.00110 0.00000 -0.02234 -0.02237 1.17207 D35 3.10270 0.00018 0.00000 0.00060 0.00056 3.10326 D36 -0.62560 -0.00061 0.00000 -0.02105 -0.02103 -0.64664 D37 1.59224 0.00047 0.00000 0.00380 0.00381 1.59605 D38 -0.31564 -0.00082 0.00000 -0.01969 -0.01967 -0.33531 D39 -2.87087 0.00002 0.00000 0.00300 0.00297 -2.86790 D40 -1.19439 0.00107 0.00000 0.02204 0.02207 -1.17231 D41 -3.10226 -0.00022 0.00000 -0.00145 -0.00141 -3.10368 D42 0.62569 0.00062 0.00000 0.02124 0.02123 0.64692 Item Value Threshold Converged? Maximum Force 0.017120 0.000450 NO RMS Force 0.004872 0.000300 NO Maximum Displacement 0.060258 0.001800 NO RMS Displacement 0.022278 0.001200 NO Predicted change in Energy=-2.567129D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.377350 -0.051491 -0.485411 2 1 0 1.883226 -0.991168 -0.704093 3 6 0 0.484491 0.452821 -1.446883 4 1 0 0.553776 0.093271 -2.471396 5 1 0 0.171448 1.491311 -1.375052 6 6 0 1.292711 0.351668 0.858585 7 1 0 1.976041 -0.084589 1.584175 8 1 0 1.031948 1.383758 1.078636 9 6 0 -1.377350 0.051491 0.485411 10 1 0 -1.883226 0.991168 0.704093 11 6 0 -0.484491 -0.452821 1.446883 12 1 0 -0.553776 -0.093271 2.471396 13 1 0 -0.171448 -1.491311 1.375052 14 6 0 -1.292711 -0.351668 -0.858585 15 1 0 -1.976041 0.084589 -1.584175 16 1 0 -1.031948 -1.383758 -1.078636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089370 0.000000 3 C 1.405688 2.143199 0.000000 4 H 2.154848 2.463089 1.087981 0.000000 5 H 2.150791 3.089187 1.087023 1.817323 0.000000 6 C 1.405711 2.143334 2.445125 3.420756 2.746844 7 H 2.154695 2.463061 3.420650 4.301410 3.807498 8 H 2.150694 3.089186 2.746744 3.807458 2.602424 9 C 2.922580 3.624005 2.713168 3.531813 2.816590 10 H 3.624005 4.483169 3.243856 4.102308 2.965581 11 C 2.713168 3.243856 3.183237 4.090126 3.489015 12 H 3.531813 4.102308 4.090126 5.068793 4.222797 13 H 2.816590 2.965581 3.489015 4.222797 4.071448 14 C 2.712673 3.243363 2.037584 2.491716 2.409787 15 H 3.531435 4.101919 2.491719 2.680897 2.575715 16 H 2.816305 2.965240 2.410024 2.576027 3.130823 6 7 8 9 10 6 C 0.000000 7 H 1.087999 0.000000 8 H 1.087028 1.817395 0.000000 9 C 2.712673 3.531435 2.816305 0.000000 10 H 3.243363 4.101919 2.965240 1.089370 0.000000 11 C 2.037584 2.491719 2.410024 1.405688 2.143199 12 H 2.491716 2.680897 2.576027 2.154848 2.463089 13 H 2.409787 2.575715 3.130823 2.150791 3.089187 14 C 3.182415 4.089394 3.488348 1.405711 2.143334 15 H 4.089394 5.068137 4.222132 2.154695 2.463061 16 H 3.488348 4.222132 4.070950 2.150694 3.089186 11 12 13 14 15 11 C 0.000000 12 H 1.087981 0.000000 13 H 1.087023 1.817323 0.000000 14 C 2.445125 3.420756 2.746844 0.000000 15 H 3.420650 4.301410 3.807498 1.087999 0.000000 16 H 2.746744 3.807458 2.602424 1.087028 1.817395 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 1.377350 -0.051491 -0.485411 2 1 0 1.883226 -0.991168 -0.704093 3 6 0 0.484491 0.452821 -1.446883 4 1 0 0.553776 0.093271 -2.471396 5 1 0 0.171448 1.491311 -1.375052 6 6 0 1.292711 0.351668 0.858585 7 1 0 1.976041 -0.084589 1.584175 8 1 0 1.031948 1.383758 1.078636 9 6 0 -1.377350 0.051491 0.485411 10 1 0 -1.883226 0.991168 0.704093 11 6 0 -0.484491 -0.452821 1.446883 12 1 0 -0.553776 -0.093271 2.471396 13 1 0 -0.171448 -1.491311 1.375052 14 6 0 -1.292711 -0.351668 -0.858585 15 1 0 -1.976041 0.084589 -1.584175 16 1 0 -1.031948 -1.383758 -1.078636 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4830985 3.9384249 2.4063095 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9911092331 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= 74 RedAO= T EigKep= 4.33D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\chair_TS_opt+frq_6-31x2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000085 -0.000002 0.000254 Ang= 0.03 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) (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=5820854. 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) = -234.505434979 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0061 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 0.000788387 0.000580039 -0.000254021 2 1 0.000157530 -0.000469902 -0.000070349 3 6 -0.000355613 -0.000446959 -0.000268813 4 1 0.000108896 -0.000055493 -0.000406098 5 1 -0.000099756 0.000441541 -0.000110736 6 6 -0.000142669 -0.000476221 0.000408779 7 1 0.000335295 -0.000074573 0.000252921 8 1 -0.000000185 0.000432051 0.000186469 9 6 -0.000788387 -0.000580039 0.000254021 10 1 -0.000157530 0.000469902 0.000070349 11 6 0.000355613 0.000446959 0.000268813 12 1 -0.000108896 0.000055493 0.000406098 13 1 0.000099756 -0.000441541 0.000110736 14 6 0.000142669 0.000476221 -0.000408779 15 1 -0.000335295 0.000074573 -0.000252921 16 1 0.000000185 -0.000432051 -0.000186469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000788387 RMS 0.000346786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000922267 RMS 0.000262308 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 --- -0.03721 0.00534 0.00910 0.01088 0.01259 Eigenvalues --- 0.01615 0.02703 0.02720 0.04036 0.04138 Eigenvalues --- 0.04392 0.04485 0.05490 0.05611 0.05707 Eigenvalues --- 0.05841 0.05898 0.06131 0.06390 0.07234 Eigenvalues --- 0.07287 0.07606 0.08863 0.11256 0.12385 Eigenvalues --- 0.14258 0.15166 0.16403 0.37997 0.38078 Eigenvalues --- 0.38261 0.38306 0.38358 0.38419 0.38535 Eigenvalues --- 0.38594 0.38633 0.38719 0.39558 0.46417 Eigenvalues --- 0.51051 0.52416 Eigenvectors required to have negative eigenvalues: R9 R6 D41 D10 D35 1 0.56407 -0.56407 -0.11492 -0.11492 -0.11462 D4 D32 D1 D7 D38 1 -0.11462 -0.11172 -0.11172 -0.11154 -0.11154 RFO step: Lambda0=0.000000000D+00 Lambda=-2.90859093D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00261674 RMS(Int)= 0.00000641 Iteration 2 RMS(Cart)= 0.00000623 RMS(Int)= 0.00000329 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000329 ClnCor: largest displacement from symmetrization is 3.09D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05861 0.00049 0.00000 0.00149 0.00149 2.06010 R2 2.65636 0.00091 0.00000 0.00215 0.00215 2.65851 R3 2.65641 0.00092 0.00000 0.00217 0.00217 2.65858 R4 2.05599 0.00041 0.00000 0.00123 0.00123 2.05722 R5 2.05418 0.00045 0.00000 0.00136 0.00136 2.05554 R6 3.85047 0.00037 0.00000 -0.00300 -0.00300 3.84747 R7 2.05602 0.00041 0.00000 0.00124 0.00124 2.05726 R8 2.05419 0.00045 0.00000 0.00136 0.00136 2.05554 R9 3.85047 0.00037 0.00000 -0.00300 -0.00300 3.84747 R10 2.05861 0.00049 0.00000 0.00149 0.00149 2.06010 R11 2.65636 0.00091 0.00000 0.00215 0.00215 2.65851 R12 2.65641 0.00092 0.00000 0.00217 0.00217 2.65858 R13 2.05599 0.00041 0.00000 0.00123 0.00123 2.05722 R14 2.05418 0.00045 0.00000 0.00136 0.00136 2.05554 R15 2.05602 0.00041 0.00000 0.00124 0.00124 2.05726 R16 2.05419 0.00045 0.00000 0.00136 0.00136 2.05554 A1 2.05683 -0.00005 0.00000 -0.00163 -0.00163 2.05519 A2 2.05701 -0.00005 0.00000 -0.00163 -0.00164 2.05537 A3 2.10926 0.00006 0.00000 0.00144 0.00143 2.11069 A4 2.07724 0.00001 0.00000 -0.00157 -0.00157 2.07567 A5 2.07198 -0.00003 0.00000 0.00012 0.00012 2.07211 A6 1.78736 0.00007 0.00000 0.00254 0.00254 1.78990 A7 1.97826 -0.00005 0.00000 -0.00162 -0.00162 1.97664 A8 1.76904 0.00009 0.00000 0.00224 0.00224 1.77128 A9 1.67794 -0.00005 0.00000 0.00044 0.00044 1.67838 A10 2.07694 0.00001 0.00000 -0.00159 -0.00160 2.07534 A11 2.07179 -0.00003 0.00000 0.00011 0.00011 2.07190 A12 1.78782 0.00007 0.00000 0.00259 0.00259 1.79041 A13 1.97835 -0.00005 0.00000 -0.00166 -0.00166 1.97669 A14 1.76903 0.00009 0.00000 0.00231 0.00231 1.77134 A15 1.67819 -0.00005 0.00000 0.00044 0.00045 1.67864 A16 2.05683 -0.00005 0.00000 -0.00163 -0.00163 2.05519 A17 2.05701 -0.00005 0.00000 -0.00163 -0.00164 2.05537 A18 2.10926 0.00006 0.00000 0.00144 0.00143 2.11069 A19 1.78736 0.00007 0.00000 0.00254 0.00254 1.78990 A20 1.76904 0.00009 0.00000 0.00224 0.00224 1.77128 A21 1.67794 -0.00005 0.00000 0.00044 0.00044 1.67838 A22 2.07724 0.00001 0.00000 -0.00157 -0.00157 2.07567 A23 2.07198 -0.00003 0.00000 0.00012 0.00012 2.07211 A24 1.97826 -0.00005 0.00000 -0.00162 -0.00162 1.97664 A25 1.78782 0.00007 0.00000 0.00259 0.00259 1.79041 A26 1.76903 0.00009 0.00000 0.00231 0.00231 1.77134 A27 1.67819 -0.00005 0.00000 0.00044 0.00045 1.67864 A28 2.07694 0.00001 0.00000 -0.00159 -0.00160 2.07534 A29 2.07179 -0.00003 0.00000 0.00011 0.00011 2.07190 A30 1.97835 -0.00005 0.00000 -0.00166 -0.00166 1.97669 D1 -0.33486 -0.00013 0.00000 -0.00371 -0.00370 -0.33856 D2 -2.86814 0.00001 0.00000 0.00221 0.00221 -2.86593 D3 1.59633 0.00004 0.00000 0.00006 0.00006 1.59639 D4 -3.10326 0.00001 0.00000 0.00210 0.00211 -3.10116 D5 0.64664 0.00015 0.00000 0.00802 0.00802 0.65466 D6 -1.17207 0.00018 0.00000 0.00587 0.00587 -1.16620 D7 0.33531 0.00013 0.00000 0.00384 0.00384 0.33915 D8 2.86790 -0.00001 0.00000 -0.00222 -0.00222 2.86568 D9 -1.59605 -0.00004 0.00000 -0.00004 -0.00004 -1.59609 D10 3.10368 0.00000 0.00000 -0.00197 -0.00197 3.10170 D11 -0.64692 -0.00015 0.00000 -0.00803 -0.00803 -0.65495 D12 1.17231 -0.00017 0.00000 -0.00584 -0.00585 1.16647 D13 0.94442 -0.00013 0.00000 -0.00382 -0.00382 0.94060 D14 3.09838 -0.00005 0.00000 -0.00364 -0.00364 3.09473 D15 -1.17142 -0.00010 0.00000 -0.00475 -0.00476 -1.17617 D16 3.09853 -0.00005 0.00000 -0.00366 -0.00367 3.09487 D17 -1.03070 0.00003 0.00000 -0.00349 -0.00349 -1.03418 D18 0.98269 -0.00002 0.00000 -0.00460 -0.00460 0.97809 D19 -1.17142 -0.00010 0.00000 -0.00475 -0.00475 -1.17618 D20 0.98253 -0.00002 0.00000 -0.00458 -0.00457 0.97796 D21 2.99592 -0.00007 0.00000 -0.00569 -0.00569 2.99023 D22 -0.94442 0.00013 0.00000 0.00382 0.00382 -0.94060 D23 -3.09853 0.00005 0.00000 0.00366 0.00367 -3.09487 D24 1.17142 0.00010 0.00000 0.00475 0.00475 1.17618 D25 -3.09838 0.00005 0.00000 0.00364 0.00364 -3.09473 D26 1.03070 -0.00003 0.00000 0.00349 0.00349 1.03418 D27 -0.98253 0.00002 0.00000 0.00458 0.00457 -0.97796 D28 1.17142 0.00010 0.00000 0.00475 0.00476 1.17617 D29 -0.98269 0.00002 0.00000 0.00460 0.00460 -0.97809 D30 -2.99592 0.00007 0.00000 0.00569 0.00569 -2.99023 D31 -1.59633 -0.00004 0.00000 -0.00006 -0.00006 -1.59639 D32 0.33486 0.00013 0.00000 0.00371 0.00370 0.33856 D33 2.86814 -0.00001 0.00000 -0.00221 -0.00221 2.86593 D34 1.17207 -0.00018 0.00000 -0.00587 -0.00587 1.16620 D35 3.10326 -0.00001 0.00000 -0.00210 -0.00211 3.10116 D36 -0.64664 -0.00015 0.00000 -0.00802 -0.00802 -0.65466 D37 1.59605 0.00004 0.00000 0.00004 0.00004 1.59609 D38 -0.33531 -0.00013 0.00000 -0.00384 -0.00384 -0.33915 D39 -2.86790 0.00001 0.00000 0.00222 0.00222 -2.86568 D40 -1.17231 0.00017 0.00000 0.00584 0.00585 -1.16647 D41 -3.10368 0.00000 0.00000 0.00197 0.00197 -3.10170 D42 0.64692 0.00015 0.00000 0.00803 0.00803 0.65495 Item Value Threshold Converged? Maximum Force 0.000922 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.008649 0.001800 NO RMS Displacement 0.002615 0.001200 NO Predicted change in Energy=-1.455730D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.379102 -0.049387 -0.485940 2 1 0 1.885500 -0.989650 -0.704832 3 6 0 0.483595 0.451895 -1.448196 4 1 0 0.555667 0.091443 -2.472891 5 1 0 0.170573 1.491366 -1.379629 6 6 0 1.292755 0.350593 0.860095 7 1 0 1.978418 -0.086446 1.583994 8 1 0 1.034078 1.383405 1.082753 9 6 0 -1.379102 0.049387 0.485940 10 1 0 -1.885500 0.989650 0.704832 11 6 0 -0.483595 -0.451895 1.448196 12 1 0 -0.555667 -0.091443 2.472891 13 1 0 -0.170573 -1.491366 1.379629 14 6 0 -1.292755 -0.350593 -0.860095 15 1 0 -1.978418 0.086446 -1.583994 16 1 0 -1.034078 -1.383405 -1.082753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090159 0.000000 3 C 1.406823 2.143823 0.000000 4 H 2.155424 2.462367 1.088632 0.000000 5 H 2.152474 3.090593 1.087743 1.817499 0.000000 6 C 1.406858 2.143967 2.448103 3.423339 2.752639 7 H 2.155268 2.462344 3.423227 4.302811 3.813248 8 H 2.152378 3.090593 2.752534 3.813219 2.611632 9 C 2.926088 3.627005 2.715241 3.535502 2.821550 10 H 3.627005 4.486115 3.246124 4.106579 2.970544 11 C 2.715241 3.246124 3.184553 4.092701 3.492963 12 H 3.535502 4.106579 4.092701 5.072402 4.227838 13 H 2.821550 2.970544 3.492963 4.227838 4.077570 14 C 2.714689 3.245583 2.035993 2.492623 2.409161 15 H 3.535126 4.106188 2.492691 2.685470 2.575603 16 H 2.821210 2.970152 2.409400 2.575839 3.131074 6 7 8 9 10 6 C 0.000000 7 H 1.088654 0.000000 8 H 1.087746 1.817549 0.000000 9 C 2.714689 3.535126 2.821210 0.000000 10 H 3.245583 4.106188 2.970152 1.090159 0.000000 11 C 2.035993 2.492691 2.409400 1.406823 2.143823 12 H 2.492623 2.685470 2.575839 2.155424 2.462367 13 H 2.409161 2.575603 3.131074 2.152474 3.090593 14 C 3.183642 4.091933 3.492213 1.406858 2.143967 15 H 4.091933 5.071745 4.227147 2.155268 2.462344 16 H 3.492213 4.227147 4.076999 2.152378 3.090593 11 12 13 14 15 11 C 0.000000 12 H 1.088632 0.000000 13 H 1.087743 1.817499 0.000000 14 C 2.448103 3.423339 2.752639 0.000000 15 H 3.423227 4.302811 3.813248 1.088654 0.000000 16 H 2.752534 3.813219 2.611632 1.087746 1.817549 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 1.379102 -0.049387 -0.485940 2 1 0 1.885500 -0.989650 -0.704832 3 6 0 0.483595 0.451895 -1.448196 4 1 0 0.555667 0.091443 -2.472891 5 1 0 0.170573 1.491366 -1.379629 6 6 0 1.292755 0.350593 0.860095 7 1 0 1.978418 -0.086446 1.583994 8 1 0 1.034078 1.383405 1.082753 9 6 0 -1.379102 0.049387 0.485940 10 1 0 -1.885500 0.989650 0.704832 11 6 0 -0.483595 -0.451895 1.448196 12 1 0 -0.555667 -0.091443 2.472891 13 1 0 -0.170573 -1.491366 1.379629 14 6 0 -1.292755 -0.350593 -0.860095 15 1 0 -1.978418 0.086446 -1.583994 16 1 0 -1.034078 -1.383405 -1.082753 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4757697 3.9358170 2.4020640 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8411792746 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= 74 RedAO= T EigKep= 4.37D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\chair_TS_opt+frq_6-31x2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000037 0.000006 -0.000099 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) (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=5820854. 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) = -234.505450613 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0062 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 0.000053536 0.000067942 -0.000012741 2 1 0.000004655 -0.000015714 0.000003976 3 6 -0.000026141 -0.000050980 -0.000023540 4 1 0.000006406 -0.000005779 -0.000009373 5 1 0.000002706 0.000011027 -0.000012990 6 6 -0.000011761 -0.000050452 0.000035835 7 1 0.000003488 -0.000000769 0.000012655 8 1 0.000004678 0.000013105 0.000011368 9 6 -0.000053536 -0.000067942 0.000012741 10 1 -0.000004655 0.000015714 -0.000003976 11 6 0.000026141 0.000050980 0.000023540 12 1 -0.000006406 0.000005779 0.000009373 13 1 -0.000002706 -0.000011027 0.000012990 14 6 0.000011761 0.000050452 -0.000035835 15 1 -0.000003488 0.000000769 -0.000012655 16 1 -0.000004678 -0.000013105 -0.000011368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067942 RMS 0.000026370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047767 RMS 0.000013322 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 --- -0.03721 0.00534 0.00859 0.01087 0.01259 Eigenvalues --- 0.01612 0.02703 0.02720 0.04036 0.04137 Eigenvalues --- 0.04392 0.04486 0.05489 0.05564 0.05706 Eigenvalues --- 0.05841 0.05897 0.06131 0.06334 0.07233 Eigenvalues --- 0.07287 0.07606 0.08841 0.11255 0.12384 Eigenvalues --- 0.14256 0.15166 0.16403 0.37975 0.38078 Eigenvalues --- 0.38261 0.38306 0.38346 0.38419 0.38532 Eigenvalues --- 0.38594 0.38633 0.38719 0.39558 0.46416 Eigenvalues --- 0.51051 0.52214 Eigenvectors required to have negative eigenvalues: R9 R6 D41 D10 D4 1 0.56429 -0.56429 -0.11464 -0.11464 -0.11435 D35 D32 D1 D7 D38 1 -0.11435 -0.11143 -0.11143 -0.11124 -0.11124 RFO step: Lambda0=0.000000000D+00 Lambda=-2.70165512D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034822 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 3.01D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06010 0.00001 0.00000 0.00007 0.00007 2.06017 R2 2.65851 0.00005 0.00000 0.00018 0.00018 2.65869 R3 2.65858 0.00005 0.00000 0.00018 0.00018 2.65876 R4 2.05722 0.00001 0.00000 0.00005 0.00005 2.05727 R5 2.05554 0.00001 0.00000 0.00006 0.00006 2.05560 R6 3.84747 0.00001 0.00000 -0.00113 -0.00113 3.84634 R7 2.05726 0.00001 0.00000 0.00005 0.00005 2.05731 R8 2.05554 0.00001 0.00000 0.00006 0.00006 2.05560 R9 3.84747 0.00001 0.00000 -0.00113 -0.00113 3.84634 R10 2.06010 0.00001 0.00000 0.00007 0.00007 2.06017 R11 2.65851 0.00005 0.00000 0.00018 0.00018 2.65869 R12 2.65858 0.00005 0.00000 0.00018 0.00018 2.65876 R13 2.05722 0.00001 0.00000 0.00005 0.00005 2.05727 R14 2.05554 0.00001 0.00000 0.00006 0.00006 2.05560 R15 2.05726 0.00001 0.00000 0.00005 0.00005 2.05731 R16 2.05554 0.00001 0.00000 0.00006 0.00006 2.05560 A1 2.05519 -0.00001 0.00000 -0.00021 -0.00021 2.05498 A2 2.05537 -0.00001 0.00000 -0.00021 -0.00021 2.05516 A3 2.11069 0.00001 0.00000 0.00018 0.00018 2.11087 A4 2.07567 0.00001 0.00000 -0.00021 -0.00021 2.07547 A5 2.07211 -0.00001 0.00000 -0.00001 -0.00001 2.07209 A6 1.78990 0.00001 0.00000 0.00039 0.00039 1.79028 A7 1.97664 0.00000 0.00000 -0.00019 -0.00019 1.97645 A8 1.77128 0.00000 0.00000 0.00018 0.00018 1.77146 A9 1.67838 0.00000 0.00000 0.00013 0.00013 1.67851 A10 2.07534 0.00001 0.00000 -0.00020 -0.00020 2.07514 A11 2.07190 -0.00001 0.00000 -0.00001 -0.00001 2.07189 A12 1.79041 0.00001 0.00000 0.00039 0.00039 1.79080 A13 1.97669 0.00000 0.00000 -0.00020 -0.00020 1.97649 A14 1.77134 0.00000 0.00000 0.00018 0.00018 1.77152 A15 1.67864 0.00000 0.00000 0.00012 0.00012 1.67876 A16 2.05519 -0.00001 0.00000 -0.00021 -0.00021 2.05498 A17 2.05537 -0.00001 0.00000 -0.00021 -0.00021 2.05516 A18 2.11069 0.00001 0.00000 0.00018 0.00018 2.11087 A19 1.78990 0.00001 0.00000 0.00039 0.00039 1.79028 A20 1.77128 0.00000 0.00000 0.00018 0.00018 1.77146 A21 1.67838 0.00000 0.00000 0.00013 0.00013 1.67851 A22 2.07567 0.00001 0.00000 -0.00021 -0.00021 2.07547 A23 2.07211 -0.00001 0.00000 -0.00001 -0.00001 2.07209 A24 1.97664 0.00000 0.00000 -0.00019 -0.00019 1.97645 A25 1.79041 0.00001 0.00000 0.00039 0.00039 1.79080 A26 1.77134 0.00000 0.00000 0.00018 0.00018 1.77152 A27 1.67864 0.00000 0.00000 0.00012 0.00012 1.67876 A28 2.07534 0.00001 0.00000 -0.00020 -0.00020 2.07514 A29 2.07190 -0.00001 0.00000 -0.00001 -0.00001 2.07189 A30 1.97669 0.00000 0.00000 -0.00020 -0.00020 1.97649 D1 -0.33856 -0.00001 0.00000 -0.00029 -0.00029 -0.33886 D2 -2.86593 0.00000 0.00000 0.00049 0.00049 -2.86544 D3 1.59639 0.00000 0.00000 0.00010 0.00010 1.59649 D4 -3.10116 0.00001 0.00000 0.00048 0.00048 -3.10068 D5 0.65466 0.00001 0.00000 0.00126 0.00126 0.65592 D6 -1.16620 0.00002 0.00000 0.00087 0.00087 -1.16533 D7 0.33915 0.00001 0.00000 0.00029 0.00029 0.33944 D8 2.86568 0.00000 0.00000 -0.00048 -0.00048 2.86520 D9 -1.59609 0.00000 0.00000 -0.00010 -0.00010 -1.59618 D10 3.10170 -0.00001 0.00000 -0.00048 -0.00048 3.10122 D11 -0.65495 -0.00001 0.00000 -0.00126 -0.00126 -0.65620 D12 1.16647 -0.00002 0.00000 -0.00087 -0.00087 1.16560 D13 0.94060 -0.00002 0.00000 -0.00054 -0.00054 0.94006 D14 3.09473 -0.00001 0.00000 -0.00054 -0.00054 3.09420 D15 -1.17617 -0.00001 0.00000 -0.00067 -0.00067 -1.17685 D16 3.09487 -0.00001 0.00000 -0.00054 -0.00054 3.09433 D17 -1.03418 0.00000 0.00000 -0.00054 -0.00054 -1.03473 D18 0.97809 0.00000 0.00000 -0.00068 -0.00068 0.97741 D19 -1.17618 -0.00001 0.00000 -0.00067 -0.00067 -1.17685 D20 0.97796 0.00000 0.00000 -0.00067 -0.00067 0.97729 D21 2.99023 -0.00001 0.00000 -0.00081 -0.00081 2.98943 D22 -0.94060 0.00002 0.00000 0.00054 0.00054 -0.94006 D23 -3.09487 0.00001 0.00000 0.00054 0.00054 -3.09433 D24 1.17618 0.00001 0.00000 0.00067 0.00067 1.17685 D25 -3.09473 0.00001 0.00000 0.00054 0.00054 -3.09420 D26 1.03418 0.00000 0.00000 0.00054 0.00054 1.03473 D27 -0.97796 0.00000 0.00000 0.00067 0.00067 -0.97729 D28 1.17617 0.00001 0.00000 0.00067 0.00067 1.17685 D29 -0.97809 0.00000 0.00000 0.00068 0.00068 -0.97741 D30 -2.99023 0.00001 0.00000 0.00081 0.00081 -2.98943 D31 -1.59639 0.00000 0.00000 -0.00010 -0.00010 -1.59649 D32 0.33856 0.00001 0.00000 0.00029 0.00029 0.33886 D33 2.86593 0.00000 0.00000 -0.00049 -0.00049 2.86544 D34 1.16620 -0.00002 0.00000 -0.00087 -0.00087 1.16533 D35 3.10116 -0.00001 0.00000 -0.00048 -0.00048 3.10068 D36 -0.65466 -0.00001 0.00000 -0.00126 -0.00126 -0.65592 D37 1.59609 0.00000 0.00000 0.00010 0.00010 1.59618 D38 -0.33915 -0.00001 0.00000 -0.00029 -0.00029 -0.33944 D39 -2.86568 0.00000 0.00000 0.00048 0.00048 -2.86520 D40 -1.16647 0.00002 0.00000 0.00087 0.00087 -1.16560 D41 -3.10170 0.00001 0.00000 0.00048 0.00048 -3.10122 D42 0.65495 0.00001 0.00000 0.00126 0.00126 0.65620 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001039 0.001800 YES RMS Displacement 0.000348 0.001200 YES Predicted change in Energy=-1.350827D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4068 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4069 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0886 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,14) 2.036 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0887 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0877 -DE/DX = 0.0 ! ! R9 R(6,11) 2.036 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0902 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4068 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4069 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0886 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0877 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0887 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.754 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.7642 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.9338 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.9272 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.7229 -DE/DX = 0.0 ! ! A6 A(1,3,14) 102.5535 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.2533 -DE/DX = 0.0 ! ! A8 A(4,3,14) 101.4868 -DE/DX = 0.0 ! ! A9 A(5,3,14) 96.1641 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.9084 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.711 -DE/DX = 0.0 ! ! A12 A(1,6,11) 102.583 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.256 -DE/DX = 0.0 ! ! A14 A(7,6,11) 101.4904 -DE/DX = 0.0 ! ! A15 A(8,6,11) 96.179 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.754 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.7642 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.9338 -DE/DX = 0.0 ! ! A19 A(6,11,9) 102.5535 -DE/DX = 0.0 ! ! A20 A(6,11,12) 101.4868 -DE/DX = 0.0 ! ! A21 A(6,11,13) 96.1641 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.9272 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.7229 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.2533 -DE/DX = 0.0 ! ! A25 A(3,14,9) 102.583 -DE/DX = 0.0 ! ! A26 A(3,14,15) 101.4904 -DE/DX = 0.0 ! ! A27 A(3,14,16) 96.179 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.9084 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.711 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.256 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -19.3983 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.2057 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 91.4665 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.6833 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 37.5093 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -66.8184 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 19.4316 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 164.1914 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -91.4491 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 177.7145 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -37.5257 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 66.8338 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) 53.8925 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) 177.3152 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) -67.3899 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 177.3229 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) -59.2544 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) 56.0406 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -67.3899 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 56.0328 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) 171.3278 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -53.8925 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -177.3229 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 67.3899 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) -177.3152 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 59.2544 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -56.0328 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) 67.3899 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -56.0406 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -171.3278 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -91.4665 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 19.3983 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 164.2057 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 66.8184 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.6833 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -37.5093 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 91.4491 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -19.4316 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -164.1914 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -66.8338 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -177.7145 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 37.5257 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.379102 -0.049387 -0.485940 2 1 0 1.885500 -0.989650 -0.704832 3 6 0 0.483595 0.451895 -1.448196 4 1 0 0.555667 0.091443 -2.472891 5 1 0 0.170573 1.491366 -1.379629 6 6 0 1.292755 0.350593 0.860095 7 1 0 1.978418 -0.086446 1.583994 8 1 0 1.034078 1.383405 1.082753 9 6 0 -1.379102 0.049387 0.485940 10 1 0 -1.885500 0.989650 0.704832 11 6 0 -0.483595 -0.451895 1.448196 12 1 0 -0.555667 -0.091443 2.472891 13 1 0 -0.170573 -1.491366 1.379629 14 6 0 -1.292755 -0.350593 -0.860095 15 1 0 -1.978418 0.086446 -1.583994 16 1 0 -1.034078 -1.383405 -1.082753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090159 0.000000 3 C 1.406823 2.143823 0.000000 4 H 2.155424 2.462367 1.088632 0.000000 5 H 2.152474 3.090593 1.087743 1.817499 0.000000 6 C 1.406858 2.143967 2.448103 3.423339 2.752639 7 H 2.155268 2.462344 3.423227 4.302811 3.813248 8 H 2.152378 3.090593 2.752534 3.813219 2.611632 9 C 2.926088 3.627005 2.715241 3.535502 2.821550 10 H 3.627005 4.486115 3.246124 4.106579 2.970544 11 C 2.715241 3.246124 3.184553 4.092701 3.492963 12 H 3.535502 4.106579 4.092701 5.072402 4.227838 13 H 2.821550 2.970544 3.492963 4.227838 4.077570 14 C 2.714689 3.245583 2.035993 2.492623 2.409161 15 H 3.535126 4.106188 2.492691 2.685470 2.575603 16 H 2.821210 2.970152 2.409400 2.575839 3.131074 6 7 8 9 10 6 C 0.000000 7 H 1.088654 0.000000 8 H 1.087746 1.817549 0.000000 9 C 2.714689 3.535126 2.821210 0.000000 10 H 3.245583 4.106188 2.970152 1.090159 0.000000 11 C 2.035993 2.492691 2.409400 1.406823 2.143823 12 H 2.492623 2.685470 2.575839 2.155424 2.462367 13 H 2.409161 2.575603 3.131074 2.152474 3.090593 14 C 3.183642 4.091933 3.492213 1.406858 2.143967 15 H 4.091933 5.071745 4.227147 2.155268 2.462344 16 H 3.492213 4.227147 4.076999 2.152378 3.090593 11 12 13 14 15 11 C 0.000000 12 H 1.088632 0.000000 13 H 1.087743 1.817499 0.000000 14 C 2.448103 3.423339 2.752639 0.000000 15 H 3.423227 4.302811 3.813248 1.088654 0.000000 16 H 2.752534 3.813219 2.611632 1.087746 1.817549 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 1.379102 -0.049387 -0.485940 2 1 0 1.885500 -0.989650 -0.704832 3 6 0 0.483595 0.451895 -1.448196 4 1 0 0.555667 0.091443 -2.472891 5 1 0 0.170573 1.491366 -1.379629 6 6 0 1.292755 0.350593 0.860095 7 1 0 1.978418 -0.086446 1.583994 8 1 0 1.034078 1.383405 1.082753 9 6 0 -1.379102 0.049387 0.485940 10 1 0 -1.885500 0.989650 0.704832 11 6 0 -0.483595 -0.451895 1.448196 12 1 0 -0.555667 -0.091443 2.472891 13 1 0 -0.170573 -1.491366 1.379629 14 6 0 -1.292755 -0.350593 -0.860095 15 1 0 -1.978418 0.086446 -1.583994 16 1 0 -1.034078 -1.383405 -1.082753 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4757697 3.9358170 2.4020640 ********************************************************************** 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) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18280 -10.18279 -10.18277 -10.18276 -10.16815 Alpha occ. eigenvalues -- -10.16815 -0.80638 -0.75371 -0.69779 -0.63534 Alpha occ. eigenvalues -- -0.55675 -0.54378 -0.47223 -0.45396 -0.43427 Alpha occ. eigenvalues -- -0.40687 -0.37412 -0.35969 -0.35796 -0.35364 Alpha occ. eigenvalues -- -0.33606 -0.25268 -0.19982 Alpha virt. eigenvalues -- -0.00234 0.04688 0.10970 0.11108 0.12961 Alpha virt. eigenvalues -- 0.14031 0.14945 0.15429 0.18822 0.18930 Alpha virt. eigenvalues -- 0.19796 0.19838 0.22205 0.31027 0.31530 Alpha virt. eigenvalues -- 0.35617 0.35828 0.52180 0.53323 0.54041 Alpha virt. eigenvalues -- 0.55071 0.57942 0.58695 0.61918 0.66419 Alpha virt. eigenvalues -- 0.66852 0.67400 0.68272 0.75711 0.75768 Alpha virt. eigenvalues -- 0.80370 0.82206 0.83410 0.85808 0.86434 Alpha virt. eigenvalues -- 0.88573 0.91687 0.95308 0.96655 0.98302 Alpha virt. eigenvalues -- 0.98899 0.99562 1.05816 1.14012 1.22289 Alpha virt. eigenvalues -- 1.23796 1.25193 1.28987 1.41560 1.51095 Alpha virt. eigenvalues -- 1.84572 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.888948 0.380848 0.522773 -0.028861 -0.037815 0.522826 2 H 0.380848 0.618007 -0.051058 -0.007027 0.005258 -0.051048 3 C 0.522773 -0.051058 5.102709 0.359137 0.378858 -0.054917 4 H -0.028861 -0.007027 0.359137 0.593977 -0.042289 0.005432 5 H -0.037815 0.005258 0.378858 -0.042289 0.588894 -0.007523 6 C 0.522826 -0.051048 -0.054917 0.005432 -0.007523 5.102765 7 H -0.028878 -0.007027 0.005434 -0.000210 -0.000066 0.359134 8 H -0.037830 0.005258 -0.007522 -0.000066 0.004520 0.378863 9 C -0.053690 -0.000454 -0.039048 0.001995 -0.007211 -0.039120 10 H -0.000454 0.000027 -0.000980 -0.000038 0.001394 -0.000984 11 C -0.039048 -0.000980 -0.022135 0.000539 -0.000280 0.136392 12 H 0.001995 -0.000038 0.000539 -0.000002 -0.000033 -0.009078 13 H -0.007211 0.001394 -0.000280 -0.000033 0.000056 -0.021081 14 C -0.039120 -0.000984 0.136392 -0.009078 -0.021081 -0.022164 15 H 0.001996 -0.000038 -0.009088 -0.000454 -0.001982 0.000541 16 H -0.007211 0.001395 -0.021071 -0.001981 0.002086 -0.000282 7 8 9 10 11 12 1 C -0.028878 -0.037830 -0.053690 -0.000454 -0.039048 0.001995 2 H -0.007027 0.005258 -0.000454 0.000027 -0.000980 -0.000038 3 C 0.005434 -0.007522 -0.039048 -0.000980 -0.022135 0.000539 4 H -0.000210 -0.000066 0.001995 -0.000038 0.000539 -0.000002 5 H -0.000066 0.004520 -0.007211 0.001394 -0.000280 -0.000033 6 C 0.359134 0.378863 -0.039120 -0.000984 0.136392 -0.009078 7 H 0.594017 -0.042282 0.001996 -0.000038 -0.009088 -0.000454 8 H -0.042282 0.588915 -0.007211 0.001395 -0.021071 -0.001981 9 C 0.001996 -0.007211 4.888948 0.380848 0.522773 -0.028861 10 H -0.000038 0.001395 0.380848 0.618007 -0.051058 -0.007027 11 C -0.009088 -0.021071 0.522773 -0.051058 5.102709 0.359137 12 H -0.000454 -0.001981 -0.028861 -0.007027 0.359137 0.593977 13 H -0.001982 0.002086 -0.037815 0.005258 0.378858 -0.042289 14 C 0.000541 -0.000282 0.522826 -0.051048 -0.054917 0.005432 15 H -0.000002 -0.000034 -0.028878 -0.007027 0.005434 -0.000210 16 H -0.000034 0.000056 -0.037830 0.005258 -0.007522 -0.000066 13 14 15 16 1 C -0.007211 -0.039120 0.001996 -0.007211 2 H 0.001394 -0.000984 -0.000038 0.001395 3 C -0.000280 0.136392 -0.009088 -0.021071 4 H -0.000033 -0.009078 -0.000454 -0.001981 5 H 0.000056 -0.021081 -0.001982 0.002086 6 C -0.021081 -0.022164 0.000541 -0.000282 7 H -0.001982 0.000541 -0.000002 -0.000034 8 H 0.002086 -0.000282 -0.000034 0.000056 9 C -0.037815 0.522826 -0.028878 -0.037830 10 H 0.005258 -0.051048 -0.007027 0.005258 11 C 0.378858 -0.054917 0.005434 -0.007522 12 H -0.042289 0.005432 -0.000210 -0.000066 13 H 0.588894 -0.007523 -0.000066 0.004520 14 C -0.007523 5.102765 0.359134 0.378863 15 H -0.000066 0.359134 0.594017 -0.042282 16 H 0.004520 0.378863 -0.042282 0.588915 Mulliken charges: 1 1 C -0.039267 2 H 0.106469 3 C -0.299743 4 H 0.128959 5 H 0.137214 6 C -0.299756 7 H 0.128939 8 H 0.137185 9 C -0.039267 10 H 0.106469 11 C -0.299743 12 H 0.128959 13 H 0.137214 14 C -0.299756 15 H 0.128939 16 H 0.137185 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.067201 3 C -0.033569 6 C -0.033632 9 C 0.067201 11 C -0.033569 14 C -0.033632 Electronic spatial extent (au): = 581.3714 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= -41.3127 YY= -37.1470 ZZ= -36.1974 XY= -2.4337 XZ= 1.9087 YZ= 0.7836 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0936 YY= 1.0720 ZZ= 2.0216 XY= -2.4337 XZ= 1.9087 YZ= 0.7836 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= -377.1678 YYYY= -99.6416 ZZZZ= -323.6613 XXXY= -31.7050 XXXZ= 13.4242 YYYX= -19.3594 YYYZ= 12.0367 ZZZX= 4.6279 ZZZY= 13.7399 XXYY= -78.2059 XXZZ= -115.2845 YYZZ= -73.5130 XXYZ= 6.6028 YYXZ= 1.7227 ZZXY= -9.2509 N-N= 2.288411792746D+02 E-N=-1.000552817771D+03 KE= 2.330640291181D+02 Symmetry AG KE= 1.150169426451D+02 Symmetry AU KE= 1.180470864730D+02 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RB3LYP|6-31G|C6H10|JAB213|18-Dec-20 15|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g geom=connectivity||Ch air TS 6-31||0,1|C,1.3791018509,-0.0493866821,-0.4859398048|H,1.885500 4014,-0.9896495441,-0.7048320488|C,0.483595464,0.4518952536,-1.4481955 957|H,0.5556667651,0.0914434325,-2.4728905569|H,0.1705725204,1.4913661 45,-1.3796290399|C,1.2927548713,0.3505925075,0.8600949477|H,1.97841844 54,-0.0864457274,1.5839940988|H,1.0340777132,1.3834050073,1.0827527895 |C,-1.3791018509,0.0493866821,0.4859398048|H,-1.8855004014,0.989649544 1,0.7048320488|C,-0.483595464,-0.4518952536,1.4481955957|H,-0.55566676 51,-0.0914434325,2.4728905569|H,-0.1705725204,-1.491366145,1.379629039 9|C,-1.2927548713,-0.3505925075,-0.8600949477|H,-1.9784184454,0.086445 7274,-1.5839940988|H,-1.0340777132,-1.3834050073,-1.0827527895||Versio n=EM64W-G09RevD.01|State=1-AG|HF=-234.5054506|RMSD=6.978e-009|RMSF=2.6 37e-005|Dipole=0.,0.,0.|Quadrupole=-2.3000492,0.7970318,1.5030174,-1.8 093913,1.4190548,0.5826077|PG=CI [X(C6H10)]||@ COMMON SENSE IS NOT SO COMMON. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 18 08:52:21 2015. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G 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=6,11=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_6-31x2.chk" ------------- Chair TS 6-31 ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.3791018509,-0.0493866821,-0.4859398048 H,0,1.8855004014,-0.9896495441,-0.7048320488 C,0,0.483595464,0.4518952536,-1.4481955957 H,0,0.5556667651,0.0914434325,-2.4728905569 H,0,0.1705725204,1.491366145,-1.3796290399 C,0,1.2927548713,0.3505925075,0.8600949477 H,0,1.9784184454,-0.0864457274,1.5839940988 H,0,1.0340777132,1.3834050073,1.0827527895 C,0,-1.3791018509,0.0493866821,0.4859398048 H,0,-1.8855004014,0.9896495441,0.7048320488 C,0,-0.483595464,-0.4518952536,1.4481955957 H,0,-0.5556667651,-0.0914434325,2.4728905569 H,0,-0.1705725204,-1.491366145,1.3796290399 C,0,-1.2927548713,-0.3505925075,-0.8600949477 H,0,-1.9784184454,0.0864457274,-1.5839940988 H,0,-1.0340777132,-1.3834050073,-1.0827527895 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4068 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4069 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0886 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0877 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.036 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0887 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0877 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.036 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0902 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4068 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.4069 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0886 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0877 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0887 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0877 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.754 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.7642 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.9338 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.9272 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.7229 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 102.5535 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.2533 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 101.4868 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 96.1641 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.9084 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.711 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 102.583 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.256 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 101.4904 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 96.179 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 117.754 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 117.7642 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.9338 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 102.5535 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 101.4868 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 96.1641 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 118.9272 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.7229 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.2533 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 102.583 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 101.4904 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 96.179 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.9084 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 118.711 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.256 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -19.3983 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.2057 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 91.4665 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -177.6833 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 37.5093 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) -66.8184 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 19.4316 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 164.1914 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -91.4491 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 177.7145 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -37.5257 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) 66.8338 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) 53.8925 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) 177.3152 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) -67.3899 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) 177.3229 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) -59.2544 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) 56.0406 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) -67.3899 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) 56.0328 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) 171.3278 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) -53.8925 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) -177.3229 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) 67.3899 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) -177.3152 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) 59.2544 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) -56.0328 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) 67.3899 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) -56.0406 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) -171.3278 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) -91.4665 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 19.3983 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 164.2057 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) 66.8184 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 177.6833 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -37.5093 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) 91.4491 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -19.4316 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -164.1914 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) -66.8338 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -177.7145 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 37.5257 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 1.379102 -0.049387 -0.485940 2 1 0 1.885500 -0.989650 -0.704832 3 6 0 0.483595 0.451895 -1.448196 4 1 0 0.555667 0.091443 -2.472891 5 1 0 0.170573 1.491366 -1.379629 6 6 0 1.292755 0.350593 0.860095 7 1 0 1.978418 -0.086446 1.583994 8 1 0 1.034078 1.383405 1.082753 9 6 0 -1.379102 0.049387 0.485940 10 1 0 -1.885500 0.989650 0.704832 11 6 0 -0.483595 -0.451895 1.448196 12 1 0 -0.555667 -0.091443 2.472891 13 1 0 -0.170573 -1.491366 1.379629 14 6 0 -1.292755 -0.350593 -0.860095 15 1 0 -1.978418 0.086446 -1.583994 16 1 0 -1.034078 -1.383405 -1.082753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090159 0.000000 3 C 1.406823 2.143823 0.000000 4 H 2.155424 2.462367 1.088632 0.000000 5 H 2.152474 3.090593 1.087743 1.817499 0.000000 6 C 1.406858 2.143967 2.448103 3.423339 2.752639 7 H 2.155268 2.462344 3.423227 4.302811 3.813248 8 H 2.152378 3.090593 2.752534 3.813219 2.611632 9 C 2.926088 3.627005 2.715241 3.535502 2.821550 10 H 3.627005 4.486115 3.246124 4.106579 2.970544 11 C 2.715241 3.246124 3.184553 4.092701 3.492963 12 H 3.535502 4.106579 4.092701 5.072402 4.227838 13 H 2.821550 2.970544 3.492963 4.227838 4.077570 14 C 2.714689 3.245583 2.035993 2.492623 2.409161 15 H 3.535126 4.106188 2.492691 2.685470 2.575603 16 H 2.821210 2.970152 2.409400 2.575839 3.131074 6 7 8 9 10 6 C 0.000000 7 H 1.088654 0.000000 8 H 1.087746 1.817549 0.000000 9 C 2.714689 3.535126 2.821210 0.000000 10 H 3.245583 4.106188 2.970152 1.090159 0.000000 11 C 2.035993 2.492691 2.409400 1.406823 2.143823 12 H 2.492623 2.685470 2.575839 2.155424 2.462367 13 H 2.409161 2.575603 3.131074 2.152474 3.090593 14 C 3.183642 4.091933 3.492213 1.406858 2.143967 15 H 4.091933 5.071745 4.227147 2.155268 2.462344 16 H 3.492213 4.227147 4.076999 2.152378 3.090593 11 12 13 14 15 11 C 0.000000 12 H 1.088632 0.000000 13 H 1.087743 1.817499 0.000000 14 C 2.448103 3.423339 2.752639 0.000000 15 H 3.423227 4.302811 3.813248 1.088654 0.000000 16 H 2.752534 3.813219 2.611632 1.087746 1.817549 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 1.379102 -0.049387 -0.485940 2 1 0 1.885500 -0.989650 -0.704832 3 6 0 0.483595 0.451895 -1.448196 4 1 0 0.555667 0.091443 -2.472891 5 1 0 0.170573 1.491366 -1.379629 6 6 0 1.292755 0.350593 0.860095 7 1 0 1.978418 -0.086446 1.583994 8 1 0 1.034078 1.383405 1.082753 9 6 0 -1.379102 0.049387 0.485940 10 1 0 -1.885500 0.989650 0.704832 11 6 0 -0.483595 -0.451895 1.448196 12 1 0 -0.555667 -0.091443 2.472891 13 1 0 -0.170573 -1.491366 1.379629 14 6 0 -1.292755 -0.350593 -0.860095 15 1 0 -1.978418 0.086446 -1.583994 16 1 0 -1.034078 -1.383405 -1.082753 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4757697 3.9358170 2.4020640 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8411792746 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= 74 RedAO= T EigKep= 4.37D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\chair_TS_opt+frq_6-31x2.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) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -234.505450613 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0062 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=5789486. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 1.08D+02 7.29D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 2.48D+01 1.14D+00. 27 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 5.86D-01 1.48D-01. 27 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 1.93D-03 6.49D-03. 27 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 3.23D-06 4.03D-04. 15 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 3.03D-09 1.04D-05. 3 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 2.83D-12 2.88D-07. 2 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 2.82D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 155 with 27 vectors. Isotropic polarizability for W= 0.000000 66.97 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) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18280 -10.18279 -10.18277 -10.18276 -10.16815 Alpha occ. eigenvalues -- -10.16815 -0.80638 -0.75371 -0.69779 -0.63534 Alpha occ. eigenvalues -- -0.55675 -0.54378 -0.47223 -0.45396 -0.43427 Alpha occ. eigenvalues -- -0.40687 -0.37412 -0.35969 -0.35796 -0.35364 Alpha occ. eigenvalues -- -0.33606 -0.25268 -0.19982 Alpha virt. eigenvalues -- -0.00234 0.04688 0.10970 0.11108 0.12961 Alpha virt. eigenvalues -- 0.14031 0.14945 0.15429 0.18822 0.18930 Alpha virt. eigenvalues -- 0.19796 0.19838 0.22205 0.31027 0.31530 Alpha virt. eigenvalues -- 0.35617 0.35828 0.52180 0.53323 0.54041 Alpha virt. eigenvalues -- 0.55071 0.57942 0.58695 0.61918 0.66419 Alpha virt. eigenvalues -- 0.66852 0.67400 0.68272 0.75711 0.75768 Alpha virt. eigenvalues -- 0.80370 0.82206 0.83410 0.85808 0.86434 Alpha virt. eigenvalues -- 0.88573 0.91687 0.95308 0.96655 0.98302 Alpha virt. eigenvalues -- 0.98899 0.99562 1.05816 1.14012 1.22289 Alpha virt. eigenvalues -- 1.23796 1.25193 1.28987 1.41560 1.51095 Alpha virt. eigenvalues -- 1.84572 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.888948 0.380848 0.522773 -0.028861 -0.037815 0.522826 2 H 0.380848 0.618007 -0.051058 -0.007027 0.005258 -0.051048 3 C 0.522773 -0.051058 5.102709 0.359137 0.378858 -0.054917 4 H -0.028861 -0.007027 0.359137 0.593977 -0.042289 0.005432 5 H -0.037815 0.005258 0.378858 -0.042289 0.588894 -0.007523 6 C 0.522826 -0.051048 -0.054917 0.005432 -0.007523 5.102765 7 H -0.028878 -0.007027 0.005434 -0.000210 -0.000066 0.359134 8 H -0.037830 0.005258 -0.007522 -0.000066 0.004520 0.378863 9 C -0.053690 -0.000454 -0.039048 0.001995 -0.007211 -0.039120 10 H -0.000454 0.000027 -0.000980 -0.000038 0.001394 -0.000984 11 C -0.039048 -0.000980 -0.022135 0.000539 -0.000280 0.136392 12 H 0.001995 -0.000038 0.000539 -0.000002 -0.000033 -0.009078 13 H -0.007211 0.001394 -0.000280 -0.000033 0.000056 -0.021081 14 C -0.039120 -0.000984 0.136392 -0.009078 -0.021081 -0.022164 15 H 0.001996 -0.000038 -0.009088 -0.000454 -0.001982 0.000541 16 H -0.007211 0.001395 -0.021071 -0.001981 0.002086 -0.000282 7 8 9 10 11 12 1 C -0.028878 -0.037830 -0.053690 -0.000454 -0.039048 0.001995 2 H -0.007027 0.005258 -0.000454 0.000027 -0.000980 -0.000038 3 C 0.005434 -0.007522 -0.039048 -0.000980 -0.022135 0.000539 4 H -0.000210 -0.000066 0.001995 -0.000038 0.000539 -0.000002 5 H -0.000066 0.004520 -0.007211 0.001394 -0.000280 -0.000033 6 C 0.359134 0.378863 -0.039120 -0.000984 0.136392 -0.009078 7 H 0.594017 -0.042282 0.001996 -0.000038 -0.009088 -0.000454 8 H -0.042282 0.588915 -0.007211 0.001395 -0.021071 -0.001981 9 C 0.001996 -0.007211 4.888948 0.380848 0.522773 -0.028861 10 H -0.000038 0.001395 0.380848 0.618007 -0.051058 -0.007027 11 C -0.009088 -0.021071 0.522773 -0.051058 5.102709 0.359137 12 H -0.000454 -0.001981 -0.028861 -0.007027 0.359137 0.593977 13 H -0.001982 0.002086 -0.037815 0.005258 0.378858 -0.042289 14 C 0.000541 -0.000282 0.522826 -0.051048 -0.054917 0.005432 15 H -0.000002 -0.000034 -0.028878 -0.007027 0.005434 -0.000210 16 H -0.000034 0.000056 -0.037830 0.005258 -0.007522 -0.000066 13 14 15 16 1 C -0.007211 -0.039120 0.001996 -0.007211 2 H 0.001394 -0.000984 -0.000038 0.001395 3 C -0.000280 0.136392 -0.009088 -0.021071 4 H -0.000033 -0.009078 -0.000454 -0.001981 5 H 0.000056 -0.021081 -0.001982 0.002086 6 C -0.021081 -0.022164 0.000541 -0.000282 7 H -0.001982 0.000541 -0.000002 -0.000034 8 H 0.002086 -0.000282 -0.000034 0.000056 9 C -0.037815 0.522826 -0.028878 -0.037830 10 H 0.005258 -0.051048 -0.007027 0.005258 11 C 0.378858 -0.054917 0.005434 -0.007522 12 H -0.042289 0.005432 -0.000210 -0.000066 13 H 0.588894 -0.007523 -0.000066 0.004520 14 C -0.007523 5.102765 0.359134 0.378863 15 H -0.000066 0.359134 0.594017 -0.042282 16 H 0.004520 0.378863 -0.042282 0.588915 Mulliken charges: 1 1 C -0.039267 2 H 0.106469 3 C -0.299743 4 H 0.128959 5 H 0.137214 6 C -0.299756 7 H 0.128939 8 H 0.137185 9 C -0.039267 10 H 0.106469 11 C -0.299743 12 H 0.128959 13 H 0.137214 14 C -0.299756 15 H 0.128939 16 H 0.137185 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.067201 3 C -0.033569 6 C -0.033632 9 C 0.067201 11 C -0.033569 14 C -0.033632 APT charges: 1 1 C -0.178447 2 H 0.010584 3 C 0.103145 4 H 0.001698 5 H -0.020828 6 C 0.103084 7 H 0.001675 8 H -0.020911 9 C -0.178447 10 H 0.010584 11 C 0.103145 12 H 0.001698 13 H -0.020828 14 C 0.103084 15 H 0.001675 16 H -0.020911 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.167863 3 C 0.084015 6 C 0.083848 9 C -0.167863 11 C 0.084015 14 C 0.083848 Electronic spatial extent (au): = 581.3714 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= -41.3127 YY= -37.1470 ZZ= -36.1974 XY= -2.4337 XZ= 1.9087 YZ= 0.7836 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0936 YY= 1.0720 ZZ= 2.0216 XY= -2.4337 XZ= 1.9087 YZ= 0.7836 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= -377.1678 YYYY= -99.6416 ZZZZ= -323.6613 XXXY= -31.7050 XXXZ= 13.4242 YYYX= -19.3594 YYYZ= 12.0367 ZZZX= 4.6279 ZZZY= 13.7399 XXYY= -78.2059 XXZZ= -115.2845 YYZZ= -73.5130 XXYZ= 6.6028 YYXZ= 1.7227 ZZXY= -9.2509 N-N= 2.288411792746D+02 E-N=-1.000552817752D+03 KE= 2.330640290927D+02 Symmetry AG KE= 1.150169426357D+02 Symmetry AU KE= 1.180470864570D+02 Exact polarizability: 72.880 -3.196 51.604 1.250 0.008 76.431 Approx polarizability: 126.501 -6.597 73.172 -1.758 0.147 122.997 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 --- -564.7040 0.0009 0.0009 0.0010 16.4683 26.9182 Low frequencies --- 27.1266 196.8607 255.4678 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2517689 0.6585126 2.2207097 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 -- -564.7040 196.8607 255.4540 Red. masses -- 10.3374 2.1989 8.0118 Frc consts -- 1.9422 0.0502 0.3080 IR Inten -- 0.0422 0.7435 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.07 -0.02 0.00 -0.05 0.14 0.02 -0.05 2 1 -0.01 0.00 -0.01 -0.07 0.01 -0.20 0.13 0.02 -0.05 3 6 0.42 0.15 -0.10 -0.05 0.14 0.05 0.34 0.13 -0.12 4 1 0.13 0.03 -0.07 -0.07 0.33 -0.02 0.21 0.07 -0.09 5 1 -0.09 -0.04 0.06 -0.11 0.11 0.25 0.14 0.06 -0.01 6 6 -0.40 -0.15 0.17 0.06 -0.15 0.00 0.34 0.13 -0.11 7 1 -0.15 -0.02 0.03 0.04 -0.32 -0.08 0.23 0.07 -0.06 8 1 0.12 0.04 -0.01 0.24 -0.13 0.12 0.11 0.06 -0.07 9 6 -0.02 0.00 -0.07 -0.02 0.00 -0.05 -0.14 -0.02 0.05 10 1 -0.01 0.00 -0.01 -0.07 0.01 -0.20 -0.13 -0.02 0.05 11 6 0.42 0.15 -0.10 -0.05 0.14 0.05 -0.34 -0.13 0.12 12 1 0.13 0.03 -0.07 -0.07 0.33 -0.02 -0.21 -0.07 0.09 13 1 -0.09 -0.04 0.06 -0.11 0.11 0.25 -0.14 -0.06 0.01 14 6 -0.40 -0.15 0.17 0.06 -0.15 0.00 -0.34 -0.13 0.11 15 1 -0.15 -0.02 0.03 0.04 -0.32 -0.08 -0.23 -0.07 0.06 16 1 0.12 0.04 -0.01 0.24 -0.13 0.12 -0.11 -0.06 0.07 4 5 6 AG AU AG Frequencies -- 381.5121 384.5584 453.2564 Red. masses -- 4.3238 1.9631 1.8062 Frc consts -- 0.3708 0.1710 0.2186 IR Inten -- 0.0000 3.4538 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.11 0.06 0.15 -0.01 0.01 0.11 0.00 2 1 0.03 -0.01 0.10 0.31 0.31 -0.10 0.14 0.19 -0.04 3 6 -0.12 -0.08 0.22 -0.05 -0.06 -0.04 -0.01 -0.06 -0.09 4 1 -0.11 0.02 0.19 0.06 -0.16 0.00 0.11 -0.26 -0.01 5 1 -0.16 -0.09 0.30 -0.23 -0.11 -0.18 -0.08 -0.07 -0.34 6 6 0.23 0.06 0.10 -0.02 -0.07 0.06 0.04 -0.07 0.07 7 1 0.20 -0.03 0.08 0.04 -0.15 -0.04 0.08 -0.26 -0.08 8 1 0.31 0.07 0.14 -0.08 -0.13 0.28 0.15 -0.09 0.31 9 6 -0.04 0.01 -0.11 0.06 0.15 -0.01 -0.01 -0.11 0.00 10 1 -0.03 0.01 -0.10 0.31 0.31 -0.10 -0.14 -0.19 0.04 11 6 0.12 0.08 -0.22 -0.05 -0.06 -0.04 0.01 0.06 0.09 12 1 0.11 -0.02 -0.19 0.06 -0.16 0.00 -0.11 0.26 0.01 13 1 0.16 0.09 -0.30 -0.23 -0.11 -0.18 0.08 0.07 0.34 14 6 -0.23 -0.06 -0.10 -0.02 -0.07 0.06 -0.04 0.07 -0.07 15 1 -0.20 0.03 -0.08 0.04 -0.15 -0.04 -0.08 0.26 0.08 16 1 -0.31 -0.07 -0.14 -0.08 -0.13 0.28 -0.15 0.09 -0.31 7 8 9 AU AG AG Frequencies -- 490.6483 510.3192 791.7413 Red. masses -- 1.5508 2.6695 1.3779 Frc consts -- 0.2200 0.4096 0.5089 IR Inten -- 0.7772 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.03 0.03 0.22 0.01 -0.08 -0.09 -0.07 0.03 2 1 -0.33 -0.12 0.11 0.52 0.19 -0.17 0.37 0.22 -0.12 3 6 0.02 0.01 -0.08 0.00 -0.08 0.06 0.00 -0.02 -0.03 4 1 0.04 -0.24 0.01 -0.05 0.05 0.01 0.26 0.20 -0.09 5 1 0.09 0.05 -0.32 -0.02 -0.09 0.17 -0.11 -0.06 0.10 6 6 0.07 0.01 0.05 -0.04 -0.07 -0.05 0.02 -0.02 0.03 7 1 0.02 -0.24 -0.05 -0.05 0.05 0.03 0.26 0.20 -0.07 8 1 0.27 0.02 0.19 -0.13 -0.08 -0.13 -0.15 -0.06 -0.02 9 6 -0.10 0.03 0.03 -0.22 -0.01 0.08 0.09 0.07 -0.03 10 1 -0.33 -0.12 0.11 -0.52 -0.19 0.17 -0.37 -0.22 0.12 11 6 0.02 0.01 -0.08 0.00 0.08 -0.06 0.00 0.02 0.03 12 1 0.04 -0.24 0.01 0.05 -0.05 -0.01 -0.26 -0.20 0.09 13 1 0.09 0.05 -0.32 0.02 0.09 -0.17 0.11 0.06 -0.10 14 6 0.07 0.01 0.05 0.04 0.07 0.05 -0.02 0.02 -0.03 15 1 0.02 -0.24 -0.05 0.05 -0.05 -0.03 -0.26 -0.20 0.07 16 1 0.27 0.02 0.19 0.13 0.08 0.13 0.15 0.06 0.02 10 11 12 AU AG AU Frequencies -- 807.7960 832.8421 885.8385 Red. masses -- 1.6514 1.1385 1.1048 Frc consts -- 0.6349 0.4653 0.5108 IR Inten -- 130.1927 0.0000 27.3652 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.05 -0.05 0.00 0.00 -0.02 0.01 0.00 0.04 2 1 -0.29 -0.22 0.09 0.02 0.00 0.05 0.04 -0.01 0.12 3 6 -0.03 0.00 0.04 0.01 -0.04 -0.03 -0.01 -0.01 -0.03 4 1 -0.33 -0.18 0.08 0.14 0.29 -0.14 0.38 0.26 -0.11 5 1 0.11 0.05 -0.07 -0.20 -0.12 0.26 0.12 0.03 0.04 6 6 -0.05 0.00 -0.01 -0.03 0.04 -0.01 -0.01 0.01 -0.03 7 1 -0.31 -0.17 0.13 -0.20 -0.28 -0.04 -0.37 -0.26 0.13 8 1 0.13 0.05 -0.02 0.33 0.11 0.08 -0.07 -0.04 0.11 9 6 0.14 0.05 -0.05 0.00 0.00 0.02 0.01 0.00 0.04 10 1 -0.29 -0.22 0.09 -0.02 0.00 -0.05 0.04 -0.01 0.12 11 6 -0.03 0.00 0.04 -0.01 0.04 0.03 -0.01 -0.01 -0.03 12 1 -0.33 -0.18 0.08 -0.14 -0.29 0.14 0.38 0.26 -0.11 13 1 0.11 0.05 -0.07 0.20 0.12 -0.26 0.12 0.03 0.04 14 6 -0.05 0.00 -0.01 0.03 -0.04 0.01 -0.01 0.01 -0.03 15 1 -0.31 -0.17 0.13 0.20 0.28 0.04 -0.37 -0.26 0.13 16 1 0.13 0.05 -0.02 -0.33 -0.11 -0.08 -0.07 -0.04 0.11 13 14 15 AU AG AU Frequencies -- 946.2055 1000.4078 1002.8252 Red. masses -- 1.2801 1.5949 1.1686 Frc consts -- 0.6753 0.9405 0.6924 IR Inten -- 0.0409 0.0000 33.0444 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.09 0.03 -0.03 -0.03 -0.05 0.01 2 1 -0.06 0.01 -0.16 -0.30 -0.22 0.07 0.41 0.23 -0.13 3 6 -0.01 0.07 0.01 -0.05 -0.02 -0.07 0.00 0.02 0.04 4 1 0.17 -0.17 0.10 0.21 0.28 -0.17 -0.12 -0.19 0.11 5 1 0.15 0.15 -0.34 0.09 0.03 0.03 0.20 0.09 -0.13 6 6 0.02 -0.07 0.00 0.01 -0.03 0.09 -0.02 0.03 -0.03 7 1 -0.06 0.16 0.20 0.24 0.29 0.07 -0.17 -0.19 -0.02 8 1 -0.34 -0.13 -0.18 0.07 0.04 -0.14 0.24 0.09 -0.02 9 6 0.01 0.00 0.02 -0.09 -0.03 0.03 -0.03 -0.05 0.01 10 1 -0.06 0.01 -0.16 0.30 0.22 -0.07 0.41 0.23 -0.13 11 6 -0.01 0.07 0.01 0.05 0.02 0.07 0.00 0.02 0.04 12 1 0.17 -0.17 0.10 -0.21 -0.28 0.17 -0.12 -0.19 0.11 13 1 0.15 0.15 -0.34 -0.09 -0.03 -0.03 0.20 0.09 -0.13 14 6 0.02 -0.07 0.00 -0.01 0.03 -0.09 -0.02 0.03 -0.03 15 1 -0.06 0.16 0.20 -0.24 -0.29 -0.07 -0.17 -0.19 -0.02 16 1 -0.34 -0.13 -0.18 -0.07 -0.04 0.14 0.24 0.09 -0.02 16 17 18 AG AU AU Frequencies -- 1009.4516 1037.5103 1050.7039 Red. masses -- 1.0625 1.0266 1.7112 Frc consts -- 0.6379 0.6511 1.1131 IR Inten -- 0.0000 0.8805 0.1080 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 2 1 -0.07 0.03 -0.25 0.06 -0.01 0.16 -0.16 -0.04 0.05 3 6 -0.01 0.03 0.02 0.01 0.01 -0.02 0.01 -0.02 0.12 4 1 0.30 -0.09 0.08 -0.23 0.04 -0.04 0.41 -0.10 0.17 5 1 -0.28 -0.04 -0.18 0.40 0.13 0.06 0.06 0.00 -0.07 6 6 0.02 -0.03 0.00 -0.02 -0.01 -0.01 -0.06 -0.01 -0.10 7 1 -0.21 0.04 0.25 0.15 -0.03 -0.18 0.21 -0.07 -0.40 8 1 0.10 0.06 -0.30 -0.28 -0.14 0.28 0.10 0.00 0.01 9 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 10 1 0.07 -0.03 0.25 0.06 -0.01 0.16 -0.16 -0.04 0.05 11 6 0.01 -0.03 -0.02 0.01 0.01 -0.02 0.01 -0.02 0.12 12 1 -0.30 0.09 -0.08 -0.23 0.04 -0.04 0.41 -0.10 0.17 13 1 0.28 0.04 0.18 0.40 0.13 0.06 0.06 0.00 -0.07 14 6 -0.02 0.03 0.00 -0.02 -0.01 -0.01 -0.06 -0.01 -0.10 15 1 0.21 -0.04 -0.25 0.15 -0.03 -0.18 0.21 -0.07 -0.40 16 1 -0.10 -0.06 0.30 -0.28 -0.14 0.28 0.10 0.00 0.01 19 20 21 AG AG AG Frequencies -- 1059.6259 1114.0766 1126.6859 Red. masses -- 1.3359 1.1808 1.2351 Frc consts -- 0.8838 0.8635 0.9237 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 0.00 0.04 0.00 -0.01 0.00 -0.02 2 1 0.05 0.00 -0.02 -0.27 -0.13 0.09 0.00 0.00 0.03 3 6 0.00 0.01 -0.08 0.04 -0.03 0.03 -0.06 -0.03 0.00 4 1 -0.41 0.03 -0.12 0.11 -0.01 0.03 0.32 0.14 -0.04 5 1 -0.20 -0.07 0.10 -0.37 -0.18 0.13 0.32 0.10 -0.05 6 6 0.05 0.00 0.07 0.01 -0.03 -0.04 0.05 0.03 -0.03 7 1 -0.25 0.02 0.36 0.08 0.00 -0.10 -0.27 -0.15 0.16 8 1 -0.22 -0.06 0.04 -0.36 -0.17 0.12 -0.30 -0.11 0.16 9 6 0.00 0.03 0.00 0.00 -0.04 0.00 0.01 0.00 0.02 10 1 -0.05 0.00 0.02 0.27 0.13 -0.09 0.00 0.00 -0.03 11 6 0.00 -0.01 0.08 -0.04 0.03 -0.03 0.06 0.03 0.00 12 1 0.41 -0.03 0.12 -0.11 0.01 -0.03 -0.32 -0.14 0.04 13 1 0.20 0.07 -0.10 0.37 0.18 -0.13 -0.32 -0.10 0.05 14 6 -0.05 0.00 -0.07 -0.01 0.03 0.04 -0.05 -0.03 0.03 15 1 0.25 -0.02 -0.36 -0.08 0.00 0.10 0.27 0.15 -0.16 16 1 0.22 0.06 -0.04 0.36 0.17 -0.12 0.30 0.11 -0.16 22 23 24 AU AU AG Frequencies -- 1152.3258 1287.0847 1288.6222 Red. masses -- 1.3972 1.4209 1.9923 Frc consts -- 1.0931 1.3868 1.9492 IR Inten -- 2.5732 0.8820 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 0.03 0.00 0.09 -0.09 0.14 0.04 2 1 0.04 0.01 -0.01 0.19 -0.02 0.53 -0.06 0.16 0.03 3 6 -0.08 -0.03 -0.03 -0.02 0.06 -0.04 0.04 -0.08 0.00 4 1 0.15 0.19 -0.11 -0.12 0.02 -0.04 -0.13 0.04 -0.04 5 1 0.39 0.12 -0.04 -0.21 0.01 -0.13 0.30 -0.02 0.32 6 6 -0.04 -0.04 0.07 -0.01 -0.05 -0.05 0.03 -0.08 -0.03 7 1 0.19 0.18 0.01 0.07 -0.01 -0.10 -0.08 0.03 0.12 8 1 0.33 0.13 -0.21 0.08 0.01 -0.25 0.03 0.01 -0.44 9 6 0.03 0.02 -0.01 0.03 0.00 0.09 0.09 -0.14 -0.04 10 1 0.04 0.01 -0.01 0.19 -0.02 0.53 0.06 -0.16 -0.03 11 6 -0.08 -0.03 -0.03 -0.02 0.06 -0.04 -0.04 0.08 0.00 12 1 0.15 0.19 -0.11 -0.12 0.02 -0.04 0.13 -0.04 0.04 13 1 0.39 0.12 -0.04 -0.21 0.01 -0.13 -0.30 0.02 -0.32 14 6 -0.04 -0.04 0.07 -0.01 -0.05 -0.05 -0.03 0.08 0.03 15 1 0.19 0.18 0.01 0.07 -0.01 -0.10 0.08 -0.03 -0.12 16 1 0.33 0.13 -0.21 0.08 0.01 -0.25 -0.03 -0.01 0.44 25 26 27 AU AG AU Frequencies -- 1310.9906 1323.4857 1467.1653 Red. masses -- 2.0824 1.2792 1.4228 Frc consts -- 2.1087 1.3201 1.8045 IR Inten -- 0.9883 0.0000 2.3250 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.14 0.04 -0.02 0.00 -0.05 0.04 -0.01 0.12 2 1 -0.07 0.17 0.02 -0.21 0.03 -0.59 -0.15 0.02 -0.43 3 6 0.07 -0.07 0.01 0.04 -0.05 0.02 0.02 -0.02 -0.02 4 1 -0.20 -0.03 0.00 -0.02 -0.05 0.03 -0.20 0.23 -0.13 5 1 0.24 -0.05 0.33 0.14 -0.03 0.15 -0.04 -0.01 -0.17 6 6 0.04 -0.07 -0.05 -0.02 0.04 0.05 -0.02 0.02 -0.01 7 1 -0.16 -0.04 0.13 0.04 0.05 0.01 0.06 -0.21 -0.24 8 1 -0.02 -0.01 -0.40 -0.01 0.02 0.21 -0.07 0.03 -0.16 9 6 -0.09 0.14 0.04 0.02 0.00 0.05 0.04 -0.01 0.12 10 1 -0.07 0.17 0.02 0.21 -0.03 0.59 -0.15 0.02 -0.43 11 6 0.07 -0.07 0.01 -0.04 0.05 -0.02 0.02 -0.02 -0.02 12 1 -0.20 -0.03 0.00 0.02 0.05 -0.03 -0.20 0.23 -0.13 13 1 0.24 -0.05 0.33 -0.14 0.03 -0.15 -0.04 -0.01 -0.17 14 6 0.04 -0.07 -0.05 0.02 -0.04 -0.05 -0.02 0.02 -0.01 15 1 -0.16 -0.04 0.13 -0.04 -0.05 -0.01 0.06 -0.21 -0.24 16 1 -0.02 -0.01 -0.40 0.01 -0.02 -0.21 -0.07 0.03 -0.16 28 29 30 AG AU AG Frequencies -- 1493.8951 1562.3986 1562.7137 Red. masses -- 1.2263 1.2454 1.2269 Frc consts -- 1.6125 1.7911 1.7653 IR Inten -- 0.0000 7.8097 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 0.00 -0.02 0.02 0.01 2 1 0.09 -0.01 0.24 0.00 -0.03 -0.03 -0.02 0.03 0.01 3 6 0.00 0.02 0.00 -0.04 0.04 -0.06 0.03 -0.03 0.05 4 1 0.17 -0.30 0.13 0.16 -0.34 0.09 -0.14 0.32 -0.09 5 1 0.01 -0.01 0.29 0.03 0.02 0.37 -0.03 -0.02 -0.33 6 6 0.00 -0.02 0.00 0.00 0.03 0.05 0.00 -0.03 -0.06 7 1 -0.04 0.28 0.23 0.06 -0.27 -0.18 -0.04 0.31 0.19 8 1 0.17 -0.01 0.23 -0.16 0.04 -0.25 0.19 -0.05 0.28 9 6 0.03 0.00 0.09 0.03 -0.02 0.00 0.02 -0.02 -0.01 10 1 -0.09 0.01 -0.24 0.00 -0.03 -0.03 0.02 -0.03 -0.01 11 6 0.00 -0.02 0.00 -0.04 0.04 -0.06 -0.03 0.03 -0.05 12 1 -0.17 0.30 -0.13 0.16 -0.34 0.09 0.14 -0.32 0.09 13 1 -0.01 0.01 -0.29 0.03 0.02 0.37 0.03 0.02 0.33 14 6 0.00 0.02 0.00 0.00 0.03 0.05 0.00 0.03 0.06 15 1 0.04 -0.28 -0.23 0.06 -0.27 -0.18 0.04 -0.31 -0.19 16 1 -0.17 0.01 -0.23 -0.16 0.04 -0.25 -0.19 0.05 -0.28 31 32 33 AU AG AU Frequencies -- 1565.6217 1618.8842 3137.1697 Red. masses -- 1.6010 2.9754 1.0596 Frc consts -- 2.3121 4.5944 6.1445 IR Inten -- 0.5178 0.0000 27.7932 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.11 -0.08 0.01 -0.22 0.01 -0.02 0.00 2 1 -0.07 0.01 -0.20 0.11 -0.01 0.31 -0.14 0.26 0.06 3 6 -0.02 0.03 -0.07 0.07 -0.04 0.11 0.01 -0.01 0.03 4 1 0.03 -0.24 0.03 -0.06 0.21 0.02 0.02 -0.12 -0.32 5 1 0.00 0.01 0.31 -0.05 -0.05 -0.31 -0.08 0.25 0.03 6 6 -0.03 -0.03 -0.09 0.01 0.03 0.13 -0.01 -0.01 -0.03 7 1 -0.02 0.32 0.12 0.05 -0.21 -0.04 0.23 -0.16 0.24 8 1 0.24 -0.04 0.32 -0.16 0.08 -0.28 -0.08 0.28 0.05 9 6 0.03 0.00 0.11 0.08 -0.01 0.22 0.01 -0.02 0.00 10 1 -0.07 0.01 -0.20 -0.11 0.01 -0.31 -0.14 0.26 0.06 11 6 -0.02 0.03 -0.07 -0.07 0.04 -0.11 0.01 -0.01 0.03 12 1 0.03 -0.24 0.03 0.06 -0.21 -0.02 0.02 -0.12 -0.32 13 1 0.00 0.01 0.31 0.05 0.05 0.31 -0.08 0.25 0.03 14 6 -0.03 -0.03 -0.09 -0.01 -0.03 -0.13 -0.01 -0.01 -0.03 15 1 -0.02 0.32 0.12 -0.05 0.21 0.04 0.23 -0.16 0.24 16 1 0.24 -0.04 0.32 0.16 -0.08 0.28 -0.08 0.28 0.05 34 35 36 AG AG AU Frequencies -- 3137.5370 3140.2996 3141.5028 Red. masses -- 1.0585 1.0625 1.0571 Frc consts -- 6.1392 6.1735 6.1467 IR Inten -- 0.0000 0.0000 49.7546 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.03 -0.01 0.00 0.00 0.00 2 1 0.01 -0.02 0.00 -0.18 0.34 0.08 0.01 -0.02 0.00 3 6 0.01 -0.02 0.03 0.01 -0.01 0.03 -0.01 0.02 -0.03 4 1 0.02 -0.12 -0.31 0.02 -0.12 -0.33 -0.02 0.13 0.34 5 1 -0.10 0.31 0.03 -0.09 0.26 0.03 0.11 -0.35 -0.04 6 6 0.01 0.02 0.03 -0.01 -0.01 -0.02 -0.01 -0.02 -0.03 7 1 -0.23 0.16 -0.25 0.19 -0.13 0.20 0.21 -0.14 0.22 8 1 0.10 -0.34 -0.07 -0.07 0.22 0.04 -0.09 0.33 0.07 9 6 0.00 0.00 0.00 -0.01 0.03 0.01 0.00 0.00 0.00 10 1 -0.01 0.02 0.00 0.18 -0.34 -0.08 0.01 -0.02 0.00 11 6 -0.01 0.02 -0.03 -0.01 0.01 -0.03 -0.01 0.02 -0.03 12 1 -0.02 0.12 0.31 -0.02 0.12 0.33 -0.02 0.13 0.34 13 1 0.10 -0.31 -0.03 0.09 -0.26 -0.03 0.11 -0.35 -0.04 14 6 -0.01 -0.02 -0.03 0.01 0.01 0.02 -0.01 -0.02 -0.03 15 1 0.23 -0.16 0.25 -0.19 0.13 -0.20 0.21 -0.14 0.22 16 1 -0.10 0.34 0.07 0.07 -0.22 -0.04 -0.09 0.33 0.07 37 38 39 AU AG AU Frequencies -- 3150.5576 3152.2649 3215.0351 Red. masses -- 1.0869 1.0834 1.1139 Frc consts -- 6.3567 6.3427 6.7836 IR Inten -- 23.7439 0.0000 12.5158 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.01 0.02 -0.04 -0.01 0.00 0.00 0.00 2 1 -0.29 0.53 0.12 -0.27 0.48 0.11 0.00 0.00 0.00 3 6 -0.01 0.02 -0.01 -0.01 0.02 -0.01 -0.01 0.04 0.03 4 1 0.00 0.04 0.09 -0.01 0.05 0.13 0.02 -0.11 -0.33 5 1 0.07 -0.22 -0.02 0.08 -0.26 -0.02 0.10 -0.32 -0.02 6 6 0.00 0.01 0.01 0.00 0.02 0.01 0.03 -0.04 0.01 7 1 -0.05 0.04 -0.06 -0.08 0.06 -0.09 -0.23 0.15 -0.25 8 1 0.06 -0.21 -0.04 0.07 -0.25 -0.05 -0.09 0.34 0.08 9 6 0.03 -0.05 -0.01 -0.02 0.04 0.01 0.00 0.00 0.00 10 1 -0.29 0.53 0.12 0.27 -0.48 -0.11 0.00 0.00 0.00 11 6 -0.01 0.02 -0.01 0.01 -0.02 0.01 -0.01 0.04 0.03 12 1 0.00 0.04 0.09 0.01 -0.05 -0.13 0.02 -0.11 -0.33 13 1 0.07 -0.22 -0.02 -0.08 0.26 0.02 0.10 -0.32 -0.02 14 6 0.00 0.01 0.01 0.00 -0.02 -0.01 0.03 -0.04 0.01 15 1 -0.05 0.04 -0.06 0.08 -0.06 0.09 -0.23 0.15 -0.25 16 1 0.06 -0.21 -0.04 -0.07 0.25 0.05 -0.09 0.34 0.08 40 41 42 AG AG AU Frequencies -- 3219.1862 3219.7340 3222.8519 Red. masses -- 1.1137 1.1134 1.1120 Frc consts -- 6.8002 6.8003 6.8052 IR Inten -- 0.0000 0.0000 64.2248 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 2 1 0.06 -0.11 -0.03 -0.03 0.06 0.01 -0.07 0.13 0.03 3 6 0.00 0.01 0.01 0.01 -0.05 -0.04 0.01 -0.04 -0.03 4 1 0.01 -0.05 -0.14 -0.03 0.15 0.45 -0.02 0.11 0.33 5 1 0.04 -0.11 -0.01 -0.14 0.45 0.03 -0.11 0.34 0.02 6 6 -0.03 0.05 -0.02 -0.01 0.02 0.00 0.02 -0.04 0.01 7 1 0.30 -0.19 0.32 0.08 -0.05 0.09 -0.20 0.13 -0.22 8 1 0.12 -0.44 -0.10 0.04 -0.15 -0.03 -0.08 0.32 0.07 9 6 0.01 -0.01 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 10 1 -0.06 0.11 0.03 0.03 -0.06 -0.01 -0.07 0.13 0.03 11 6 0.00 -0.01 -0.01 -0.01 0.05 0.04 0.01 -0.04 -0.03 12 1 -0.01 0.05 0.14 0.03 -0.15 -0.45 -0.02 0.11 0.33 13 1 -0.04 0.11 0.01 0.14 -0.45 -0.03 -0.11 0.34 0.02 14 6 0.03 -0.05 0.02 0.01 -0.02 0.00 0.02 -0.04 0.01 15 1 -0.30 0.19 -0.32 -0.08 0.05 -0.09 -0.20 0.13 -0.22 16 1 -0.12 0.44 0.10 -0.04 0.15 0.03 -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 -- 403.22477 458.54297 751.32936 X 0.93245 0.33211 -0.14230 Y 0.16503 -0.04112 0.98543 Z -0.32142 0.94235 0.09315 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21480 0.18889 0.11528 Rotational constants (GHZ): 4.47577 3.93582 2.40206 1 imaginary frequencies ignored. Zero-point vibrational energy 375075.0 (Joules/Mol) 89.64508 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 283.24 367.54 548.91 553.29 652.13 (Kelvin) 705.93 734.23 1139.14 1162.24 1198.27 1274.52 1361.38 1439.36 1442.84 1452.37 1492.74 1511.73 1524.56 1602.91 1621.05 1657.94 1851.83 1854.04 1886.22 1904.20 2110.92 2149.38 2247.94 2248.39 2252.58 2329.21 4513.68 4514.21 4518.19 4519.92 4532.94 4535.40 4625.71 4631.69 4632.47 4636.96 Zero-point correction= 0.142859 (Hartree/Particle) Thermal correction to Energy= 0.148761 Thermal correction to Enthalpy= 0.149705 Thermal correction to Gibbs Free Energy= 0.113941 Sum of electronic and zero-point Energies= -234.362592 Sum of electronic and thermal Energies= -234.356689 Sum of electronic and thermal Enthalpies= -234.355745 Sum of electronic and thermal Free Energies= -234.391509 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 93.349 23.123 75.272 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.432 Vibrational 91.572 17.162 9.710 Vibration 1 0.636 1.844 2.162 Vibration 2 0.666 1.754 1.693 Vibration 3 0.751 1.510 1.033 Vibration 4 0.753 1.503 1.021 Vibration 5 0.812 1.354 0.786 Vibration 6 0.846 1.271 0.682 Vibration 7 0.865 1.227 0.633 Q Log10(Q) Ln(Q) Total Bot 0.389698D-52 -52.409272 -120.676808 Total V=0 0.199963D+14 13.300950 30.626569 Vib (Bot) 0.999323D-65 -65.000294 -149.668709 Vib (Bot) 1 0.101408D+01 0.006073 0.013984 Vib (Bot) 2 0.762027D+00 -0.118030 -0.271773 Vib (Bot) 3 0.473417D+00 -0.324756 -0.747779 Vib (Bot) 4 0.468660D+00 -0.329142 -0.757877 Vib (Bot) 5 0.377343D+00 -0.423263 -0.974600 Vib (Bot) 6 0.337741D+00 -0.471416 -1.085475 Vib (Bot) 7 0.319098D+00 -0.496076 -1.142256 Vib (V=0) 0.512776D+01 0.709927 1.634668 Vib (V=0) 1 0.163065D+01 0.212360 0.488977 Vib (V=0) 2 0.141142D+01 0.149656 0.344596 Vib (V=0) 3 0.118857D+01 0.075023 0.172748 Vib (V=0) 4 0.118530D+01 0.073830 0.170000 Vib (V=0) 5 0.112641D+01 0.051696 0.119035 Vib (V=0) 6 0.110338D+01 0.042726 0.098379 Vib (V=0) 7 0.109315D+01 0.038679 0.089061 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.133421D+06 5.125225 11.801267 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053538 0.000067936 -0.000012736 2 1 0.000004654 -0.000015711 0.000003976 3 6 -0.000026138 -0.000050977 -0.000023535 4 1 0.000006407 -0.000005779 -0.000009376 5 1 0.000002705 0.000011027 -0.000012991 6 6 -0.000011757 -0.000050449 0.000035827 7 1 0.000003488 -0.000000769 0.000012655 8 1 0.000004678 0.000013104 0.000011368 9 6 -0.000053538 -0.000067936 0.000012736 10 1 -0.000004654 0.000015711 -0.000003976 11 6 0.000026138 0.000050977 0.000023535 12 1 -0.000006407 0.000005779 0.000009376 13 1 -0.000002705 -0.000011027 0.000012991 14 6 0.000011757 0.000050449 -0.000035827 15 1 -0.000003488 0.000000769 -0.000012655 16 1 -0.000004678 -0.000013104 -0.000011368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067936 RMS 0.000026368 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047762 RMS 0.000013322 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 --- -0.04012 0.00486 0.00740 0.00992 0.01225 Eigenvalues --- 0.01564 0.02516 0.02606 0.03847 0.03972 Eigenvalues --- 0.04301 0.04395 0.05292 0.05425 0.05468 Eigenvalues --- 0.05785 0.05837 0.05941 0.06103 0.07042 Eigenvalues --- 0.07199 0.07490 0.08435 0.10933 0.12142 Eigenvalues --- 0.13937 0.14732 0.15772 0.35051 0.35129 Eigenvalues --- 0.35346 0.35527 0.35591 0.35696 0.35733 Eigenvalues --- 0.35795 0.35851 0.35938 0.36126 0.42507 Eigenvalues --- 0.46298 0.48489 Eigenvectors required to have negative eigenvalues: R9 R6 D41 D10 R11 1 0.56778 -0.56778 -0.10762 -0.10762 -0.10759 R2 D35 D4 R12 R3 1 0.10759 -0.10726 -0.10726 0.10693 -0.10693 Angle between quadratic step and forces= 64.19 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037253 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 1.15D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06010 0.00001 0.00000 0.00006 0.00006 2.06017 R2 2.65851 0.00005 0.00000 0.00019 0.00019 2.65870 R3 2.65858 0.00005 0.00000 0.00019 0.00019 2.65876 R4 2.05722 0.00001 0.00000 0.00005 0.00005 2.05727 R5 2.05554 0.00001 0.00000 0.00006 0.00006 2.05560 R6 3.84747 0.00001 0.00000 -0.00136 -0.00136 3.84611 R7 2.05726 0.00001 0.00000 0.00005 0.00005 2.05731 R8 2.05554 0.00001 0.00000 0.00006 0.00006 2.05560 R9 3.84747 0.00001 0.00000 -0.00136 -0.00136 3.84611 R10 2.06010 0.00001 0.00000 0.00006 0.00006 2.06017 R11 2.65851 0.00005 0.00000 0.00019 0.00019 2.65870 R12 2.65858 0.00005 0.00000 0.00019 0.00019 2.65876 R13 2.05722 0.00001 0.00000 0.00005 0.00005 2.05727 R14 2.05554 0.00001 0.00000 0.00006 0.00006 2.05560 R15 2.05726 0.00001 0.00000 0.00005 0.00005 2.05731 R16 2.05554 0.00001 0.00000 0.00006 0.00006 2.05560 A1 2.05519 -0.00001 0.00000 -0.00022 -0.00022 2.05497 A2 2.05537 -0.00001 0.00000 -0.00022 -0.00022 2.05515 A3 2.11069 0.00001 0.00000 0.00018 0.00017 2.11087 A4 2.07567 0.00001 0.00000 -0.00023 -0.00023 2.07544 A5 2.07211 -0.00001 0.00000 -0.00002 -0.00002 2.07209 A6 1.78990 0.00001 0.00000 0.00042 0.00042 1.79031 A7 1.97664 0.00000 0.00000 -0.00021 -0.00021 1.97643 A8 1.77128 0.00000 0.00000 0.00019 0.00019 1.77147 A9 1.67838 0.00000 0.00000 0.00017 0.00017 1.67855 A10 2.07534 0.00001 0.00000 -0.00022 -0.00022 2.07512 A11 2.07190 -0.00001 0.00000 -0.00001 -0.00001 2.07188 A12 1.79041 0.00001 0.00000 0.00042 0.00042 1.79083 A13 1.97669 0.00000 0.00000 -0.00022 -0.00022 1.97647 A14 1.77134 0.00000 0.00000 0.00019 0.00019 1.77153 A15 1.67864 0.00000 0.00000 0.00016 0.00016 1.67880 A16 2.05519 -0.00001 0.00000 -0.00022 -0.00022 2.05497 A17 2.05537 -0.00001 0.00000 -0.00022 -0.00022 2.05515 A18 2.11069 0.00001 0.00000 0.00018 0.00017 2.11087 A19 1.78990 0.00001 0.00000 0.00042 0.00042 1.79031 A20 1.77128 0.00000 0.00000 0.00019 0.00019 1.77147 A21 1.67838 0.00000 0.00000 0.00017 0.00017 1.67855 A22 2.07567 0.00001 0.00000 -0.00023 -0.00023 2.07544 A23 2.07211 -0.00001 0.00000 -0.00002 -0.00002 2.07209 A24 1.97664 0.00000 0.00000 -0.00021 -0.00021 1.97643 A25 1.79041 0.00001 0.00000 0.00042 0.00042 1.79083 A26 1.77134 0.00000 0.00000 0.00019 0.00019 1.77153 A27 1.67864 0.00000 0.00000 0.00016 0.00016 1.67880 A28 2.07534 0.00001 0.00000 -0.00022 -0.00022 2.07512 A29 2.07190 -0.00001 0.00000 -0.00001 -0.00001 2.07188 A30 1.97669 0.00000 0.00000 -0.00022 -0.00022 1.97647 D1 -0.33856 -0.00001 0.00000 -0.00032 -0.00032 -0.33889 D2 -2.86593 0.00000 0.00000 0.00054 0.00054 -2.86539 D3 1.59639 0.00000 0.00000 0.00009 0.00009 1.59648 D4 -3.10116 0.00001 0.00000 0.00051 0.00051 -3.10064 D5 0.65466 0.00001 0.00000 0.00138 0.00138 0.65604 D6 -1.16620 0.00002 0.00000 0.00093 0.00093 -1.16527 D7 0.33915 0.00001 0.00000 0.00032 0.00032 0.33947 D8 2.86568 0.00000 0.00000 -0.00054 -0.00054 2.86514 D9 -1.59609 0.00000 0.00000 -0.00009 -0.00009 -1.59618 D10 3.10170 -0.00001 0.00000 -0.00051 -0.00051 3.10119 D11 -0.65495 -0.00001 0.00000 -0.00138 -0.00138 -0.65632 D12 1.16647 -0.00002 0.00000 -0.00093 -0.00093 1.16554 D13 0.94060 -0.00002 0.00000 -0.00056 -0.00056 0.94004 D14 3.09473 -0.00001 0.00000 -0.00057 -0.00057 3.09417 D15 -1.17617 -0.00001 0.00000 -0.00071 -0.00071 -1.17688 D16 3.09487 -0.00001 0.00000 -0.00057 -0.00057 3.09430 D17 -1.03418 0.00000 0.00000 -0.00058 -0.00058 -1.03476 D18 0.97809 0.00000 0.00000 -0.00072 -0.00072 0.97737 D19 -1.17618 -0.00001 0.00000 -0.00071 -0.00071 -1.17688 D20 0.97796 0.00000 0.00000 -0.00071 -0.00071 0.97725 D21 2.99023 -0.00001 0.00000 -0.00085 -0.00085 2.98938 D22 -0.94060 0.00002 0.00000 0.00056 0.00056 -0.94004 D23 -3.09487 0.00001 0.00000 0.00057 0.00057 -3.09430 D24 1.17618 0.00001 0.00000 0.00071 0.00071 1.17688 D25 -3.09473 0.00001 0.00000 0.00057 0.00057 -3.09417 D26 1.03418 0.00000 0.00000 0.00058 0.00058 1.03476 D27 -0.97796 0.00000 0.00000 0.00071 0.00071 -0.97725 D28 1.17617 0.00001 0.00000 0.00071 0.00071 1.17688 D29 -0.97809 0.00000 0.00000 0.00072 0.00072 -0.97737 D30 -2.99023 0.00001 0.00000 0.00085 0.00085 -2.98938 D31 -1.59639 0.00000 0.00000 -0.00009 -0.00009 -1.59648 D32 0.33856 0.00001 0.00000 0.00032 0.00032 0.33889 D33 2.86593 0.00000 0.00000 -0.00054 -0.00054 2.86539 D34 1.16620 -0.00002 0.00000 -0.00093 -0.00093 1.16527 D35 3.10116 -0.00001 0.00000 -0.00051 -0.00051 3.10064 D36 -0.65466 -0.00001 0.00000 -0.00138 -0.00138 -0.65604 D37 1.59609 0.00000 0.00000 0.00009 0.00009 1.59618 D38 -0.33915 -0.00001 0.00000 -0.00032 -0.00032 -0.33947 D39 -2.86568 0.00000 0.00000 0.00054 0.00054 -2.86514 D40 -1.16647 0.00002 0.00000 0.00093 0.00093 -1.16554 D41 -3.10170 0.00001 0.00000 0.00051 0.00051 -3.10119 D42 0.65495 0.00001 0.00000 0.00138 0.00138 0.65632 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001100 0.001800 YES RMS Displacement 0.000372 0.001200 YES Predicted change in Energy=-1.421418D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4068 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4069 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0886 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0877 -DE/DX = 0.0 ! ! R6 R(3,14) 2.036 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0887 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0877 -DE/DX = 0.0 ! ! R9 R(6,11) 2.036 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0902 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4068 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4069 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0886 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0877 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0887 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.754 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.7642 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.9338 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.9272 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.7229 -DE/DX = 0.0 ! ! A6 A(1,3,14) 102.5535 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.2533 -DE/DX = 0.0 ! ! A8 A(4,3,14) 101.4868 -DE/DX = 0.0 ! ! A9 A(5,3,14) 96.1641 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.9084 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.711 -DE/DX = 0.0 ! ! A12 A(1,6,11) 102.583 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.256 -DE/DX = 0.0 ! ! A14 A(7,6,11) 101.4904 -DE/DX = 0.0 ! ! A15 A(8,6,11) 96.179 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.754 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.7642 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.9338 -DE/DX = 0.0 ! ! A19 A(6,11,9) 102.5535 -DE/DX = 0.0 ! ! A20 A(6,11,12) 101.4868 -DE/DX = 0.0 ! ! A21 A(6,11,13) 96.1641 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.9272 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.7229 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.2533 -DE/DX = 0.0 ! ! A25 A(3,14,9) 102.583 -DE/DX = 0.0 ! ! A26 A(3,14,15) 101.4904 -DE/DX = 0.0 ! ! A27 A(3,14,16) 96.179 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.9084 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.711 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.256 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -19.3983 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.2057 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 91.4665 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.6833 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 37.5093 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -66.8184 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 19.4316 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 164.1914 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -91.4491 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 177.7145 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -37.5257 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 66.8338 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) 53.8925 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) 177.3152 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) -67.3899 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 177.3229 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) -59.2544 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) 56.0406 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -67.3899 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 56.0328 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) 171.3278 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -53.8925 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -177.3229 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 67.3899 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) -177.3152 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 59.2544 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -56.0328 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) 67.3899 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -56.0406 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -171.3278 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -91.4665 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 19.3983 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 164.2057 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 66.8184 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.6833 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -37.5093 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 91.4491 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -19.4316 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -164.1914 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -66.8338 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -177.7145 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 18 08:52:42 2015.