Entering Link 1 = C:\G09W\l1.exe PID= 1056. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 22-Mar-2011 ****************************************** %chk=H:\Chemistry\Year 3\Term 2\Labs\Computational\Module 3\Chair Boat TS\Boat_T S_B3LYP_OptFreq.chk -------------------------------------------------------- # opt=(calcfc,ts) freq rb3lyp/6-31g(d) geom=connectivity -------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,116=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=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- Boat TS B3LYP FreqOpt --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.20644 1.07 0.17827 C 0. 1.3898 -0.41376 C 1.20644 1.07 0.17827 C 1.20644 -1.07 0.17827 C 0. -1.3898 -0.41376 C -1.20644 -1.07 0.17827 H -2.12381 1.27612 -0.34064 H 0. 1.56706 -1.47543 H 0. -1.56706 -1.47543 H -1.28073 -1.09593 1.24998 H -2.12381 -1.27612 -0.34064 H -1.28073 1.09593 1.24998 H 2.12381 1.27612 -0.34064 H 1.28073 1.09593 1.24998 H 1.28073 -1.09593 1.24998 H 2.12381 -1.27612 -0.34064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.14 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0746 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.14 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0746 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0746 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0746 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3854 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6378 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8304 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0653 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3822 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.7213 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6995 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4418 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4418 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3854 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6378 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8304 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0653 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3822 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.7213 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3854 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3822 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0653 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8304 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6378 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.7213 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6995 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4418 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4418 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3854 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3822 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0653 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8304 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6378 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.7213 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -64.7444 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 93.852 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -175.9905 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -17.3942 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) 34.4213 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) -166.9823 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 120.1039 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -124.3669 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 124.3669 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) -115.5292 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) -120.1039 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) 115.5292 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 64.7444 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) 175.9905 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) -34.4213 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) -93.852 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) 17.3942 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) 166.9823 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) -120.1039 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) 124.3669 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) -124.3669 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) 115.5292 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) 120.1039 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) -115.5292 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) -64.7444 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) 93.852 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) 34.4213 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) -166.9823 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) -175.9905 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) -17.3942 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) 64.7444 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) -34.4213 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) 175.9905 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) -93.852 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) 166.9823 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) 17.3942 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 -1.206438 1.070005 0.178274 2 6 0 0.000000 1.389799 -0.413757 3 6 0 1.206438 1.070005 0.178274 4 6 0 1.206438 -1.070005 0.178274 5 6 0 0.000000 -1.389799 -0.413757 6 6 0 -1.206438 -1.070005 0.178274 7 1 0 -2.123813 1.276123 -0.340640 8 1 0 0.000000 1.567062 -1.475429 9 1 0 0.000000 -1.567062 -1.475429 10 1 0 -1.280730 -1.095926 1.249984 11 1 0 -2.123813 -1.276123 -0.340640 12 1 0 -1.280730 1.095926 1.249984 13 1 0 2.123813 1.276123 -0.340640 14 1 0 1.280730 1.095926 1.249984 15 1 0 1.280730 -1.095926 1.249984 16 1 0 2.123813 -1.276123 -0.340640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381398 0.000000 3 C 2.412875 1.381398 0.000000 4 C 3.225152 2.802967 2.140009 0.000000 5 C 2.802967 2.779598 2.802967 1.381398 0.000000 6 C 2.140009 2.802967 3.225152 2.412875 1.381398 7 H 1.073934 2.128110 3.376733 4.106599 3.409262 8 H 2.106488 1.076369 2.106488 3.338315 3.141684 9 H 3.338315 3.141684 3.338315 2.106488 1.076369 10 H 2.417713 3.253787 3.467827 2.708365 2.120063 11 H 2.571996 3.409262 4.106599 3.376733 2.128110 12 H 1.074595 2.120063 2.708365 3.467827 3.253787 13 H 3.376733 2.128110 1.073934 2.571996 3.409262 14 H 2.708365 2.120063 1.074595 2.417713 3.253787 15 H 3.467827 3.253787 2.417713 1.074595 2.120063 16 H 4.106599 3.409262 2.571996 1.073934 2.128110 6 7 8 9 10 6 C 0.000000 7 H 2.571996 0.000000 8 H 3.338315 2.425485 0.000000 9 H 2.106488 3.725860 3.134125 0.000000 10 H 1.074595 2.977833 4.019907 3.047969 0.000000 11 H 1.073934 2.552246 3.725860 2.425485 1.809238 12 H 2.417713 1.809238 3.047969 4.019907 2.191851 13 H 4.106599 4.247626 2.425485 3.725860 4.443829 14 H 3.467827 3.762110 3.047969 4.019907 3.371245 15 H 2.708365 4.443829 4.019907 3.047969 2.561461 16 H 3.376733 4.955430 3.725860 2.425485 3.762110 11 12 13 14 15 11 H 0.000000 12 H 2.977833 0.000000 13 H 4.955430 3.762110 0.000000 14 H 4.443829 2.561461 1.809238 0.000000 15 H 3.762110 3.371245 2.977833 2.191851 0.000000 16 H 4.247626 4.443829 2.552246 2.977833 1.809238 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206438 1.070005 0.178274 2 6 0 0.000000 1.389799 -0.413757 3 6 0 1.206438 1.070005 0.178274 4 6 0 1.206438 -1.070005 0.178274 5 6 0 0.000000 -1.389799 -0.413757 6 6 0 -1.206438 -1.070005 0.178274 7 1 0 -2.123813 1.276123 -0.340640 8 1 0 0.000000 1.567062 -1.475429 9 1 0 0.000000 -1.567062 -1.475429 10 1 0 -1.280730 -1.095926 1.249984 11 1 0 -2.123813 -1.276123 -0.340640 12 1 0 -1.280730 1.095926 1.249984 13 1 0 2.123813 1.276123 -0.340640 14 1 0 1.280730 1.095926 1.249984 15 1 0 1.280730 -1.095926 1.249984 16 1 0 2.123813 -1.276123 -0.340640 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348887 3.7588029 2.3801724 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8302589478 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state of the initial guess is 1-A1. 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. Keep R1 ints in memory in canonical form, NReq=19750711. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540488993 A.U. after 12 cycles Convg = 0.2968D-08 -V/T = 2.0087 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19461739. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4. 15 vectors produced by pass 0 Test12= 1.11D-10 5.56D-07 XBig12= 1.55D-01 2.42D-01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.11D-10 5.56D-07 XBig12= 5.74D-02 1.15D-01. 15 vectors produced by pass 2 Test12= 1.11D-10 5.56D-07 XBig12= 9.03D-04 5.63D-03. 15 vectors produced by pass 3 Test12= 1.11D-10 5.56D-07 XBig12= 1.80D-05 6.60D-04. 15 vectors produced by pass 4 Test12= 1.11D-10 5.56D-07 XBig12= 1.64D-07 6.82D-05. 8 vectors produced by pass 5 Test12= 1.11D-10 5.56D-07 XBig12= 5.90D-10 6.57D-06. Inverted reduced A of dimension 83 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.17909 -10.17908 -10.17908 -10.17908 -10.16592 Alpha occ. eigenvalues -- -10.16589 -0.80360 -0.75961 -0.69097 -0.63893 Alpha occ. eigenvalues -- -0.56777 -0.52627 -0.48261 -0.45118 -0.43952 Alpha occ. eigenvalues -- -0.39935 -0.38168 -0.37372 -0.35308 -0.34428 Alpha occ. eigenvalues -- -0.33455 -0.23462 -0.20694 Alpha virt. eigenvalues -- 0.00098 0.02218 0.09748 0.11797 0.13189 Alpha virt. eigenvalues -- 0.14515 0.14698 0.17896 0.18952 0.19798 Alpha virt. eigenvalues -- 0.20292 0.23938 0.24197 0.26940 0.33061 Alpha virt. eigenvalues -- 0.36953 0.41467 0.48183 0.50554 0.54225 Alpha virt. eigenvalues -- 0.55706 0.55976 0.57927 0.61235 0.62063 Alpha virt. eigenvalues -- 0.64044 0.65000 0.67852 0.72208 0.74156 Alpha virt. eigenvalues -- 0.78724 0.80572 0.84662 0.86295 0.88309 Alpha virt. eigenvalues -- 0.88538 0.89223 0.90484 0.91749 0.93626 Alpha virt. eigenvalues -- 0.95227 0.96964 0.99341 1.02543 1.13157 Alpha virt. eigenvalues -- 1.15353 1.22157 1.24555 1.29297 1.42455 Alpha virt. eigenvalues -- 1.52194 1.55530 1.56354 1.63373 1.66419 Alpha virt. eigenvalues -- 1.73476 1.77624 1.82350 1.86832 1.91895 Alpha virt. eigenvalues -- 1.97194 2.03263 2.05897 2.07536 2.10063 Alpha virt. eigenvalues -- 2.10196 2.17880 2.19768 2.27050 2.27216 Alpha virt. eigenvalues -- 2.32448 2.33680 2.38859 2.52108 2.53120 Alpha virt. eigenvalues -- 2.59515 2.60991 2.77414 2.82971 2.87289 Alpha virt. eigenvalues -- 2.92556 4.14227 4.27740 4.31838 4.40363 Alpha virt. eigenvalues -- 4.43179 4.54734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096587 0.575886 -0.041908 -0.025132 -0.029068 0.108821 2 C 0.575886 4.717943 0.575886 -0.029068 -0.050048 -0.029068 3 C -0.041908 0.575886 5.096587 0.108821 -0.029068 -0.025132 4 C -0.025132 -0.029068 0.108821 5.096587 0.575886 -0.041908 5 C -0.029068 -0.050048 -0.029068 0.575886 4.717943 0.575886 6 C 0.108821 -0.029068 -0.025132 -0.041908 0.575886 5.096587 7 H 0.366588 -0.025952 0.005720 0.000257 0.000407 -0.008865 8 H -0.056235 0.380609 -0.056235 0.000436 -0.001403 0.000436 9 H 0.000436 -0.001403 0.000436 -0.056235 0.380609 -0.056235 10 H -0.014703 -0.001679 0.001410 -0.009740 -0.035306 0.372655 11 H -0.008865 0.000407 0.000257 0.005720 -0.025952 0.366588 12 H 0.372655 -0.035306 -0.009740 0.001410 -0.001679 -0.014703 13 H 0.005720 -0.025952 0.366588 -0.008865 0.000407 0.000257 14 H -0.009740 -0.035306 0.372655 -0.014703 -0.001679 0.001410 15 H 0.001410 -0.001679 -0.014703 0.372655 -0.035306 -0.009740 16 H 0.000257 0.000407 -0.008865 0.366588 -0.025952 0.005720 7 8 9 10 11 12 1 C 0.366588 -0.056235 0.000436 -0.014703 -0.008865 0.372655 2 C -0.025952 0.380609 -0.001403 -0.001679 0.000407 -0.035306 3 C 0.005720 -0.056235 0.000436 0.001410 0.000257 -0.009740 4 C 0.000257 0.000436 -0.056235 -0.009740 0.005720 0.001410 5 C 0.000407 -0.001403 0.380609 -0.035306 -0.025952 -0.001679 6 C -0.008865 0.000436 -0.056235 0.372655 0.366588 -0.014703 7 H 0.567232 -0.007529 0.000077 0.001114 -0.002166 -0.041987 8 H -0.007529 0.619758 -0.000458 -0.000072 0.000077 0.006188 9 H 0.000077 -0.000458 0.619758 0.006188 -0.007529 -0.000072 10 H 0.001114 -0.000072 0.006188 0.574961 -0.041987 -0.005141 11 H -0.002166 0.000077 -0.007529 -0.041987 0.567232 0.001114 12 H -0.041987 0.006188 -0.000072 -0.005141 0.001114 0.574961 13 H -0.000240 -0.007529 0.000077 -0.000011 -0.000002 -0.000054 14 H -0.000054 0.006188 -0.000072 -0.000227 -0.000011 0.005337 15 H -0.000011 -0.000072 0.006188 0.005337 -0.000054 -0.000227 16 H -0.000002 0.000077 -0.007529 -0.000054 -0.000240 -0.000011 13 14 15 16 1 C 0.005720 -0.009740 0.001410 0.000257 2 C -0.025952 -0.035306 -0.001679 0.000407 3 C 0.366588 0.372655 -0.014703 -0.008865 4 C -0.008865 -0.014703 0.372655 0.366588 5 C 0.000407 -0.001679 -0.035306 -0.025952 6 C 0.000257 0.001410 -0.009740 0.005720 7 H -0.000240 -0.000054 -0.000011 -0.000002 8 H -0.007529 0.006188 -0.000072 0.000077 9 H 0.000077 -0.000072 0.006188 -0.007529 10 H -0.000011 -0.000227 0.005337 -0.000054 11 H -0.000002 -0.000011 -0.000054 -0.000240 12 H -0.000054 0.005337 -0.000227 -0.000011 13 H 0.567232 -0.041987 0.001114 -0.002166 14 H -0.041987 0.574961 -0.005141 0.001114 15 H 0.001114 -0.005141 0.574961 -0.041987 16 H -0.002166 0.001114 -0.041987 0.567232 Mulliken atomic charges: 1 1 C -0.342708 2 C -0.015677 3 C -0.342708 4 C -0.342708 5 C -0.015677 6 C -0.342708 7 H 0.145411 8 H 0.115763 9 H 0.115763 10 H 0.147254 11 H 0.145411 12 H 0.147254 13 H 0.145411 14 H 0.147254 15 H 0.147254 16 H 0.145411 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050043 2 C 0.100085 3 C -0.050043 4 C -0.050043 5 C 0.100085 6 C -0.050043 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.861092 2 C -0.425128 3 C -0.861092 4 C -0.861092 5 C -0.425128 6 C -0.861092 7 H 0.496182 8 H 0.399948 9 H 0.399948 10 H 0.377500 11 H 0.496182 12 H 0.377500 13 H 0.496182 14 H 0.377500 15 H 0.377500 16 H 0.496182 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.012590 2 C -0.025180 3 C 0.012590 4 C 0.012590 5 C -0.025180 6 C 0.012590 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 585.5467 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0557 Tot= 0.0557 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5377 YY= -42.6501 ZZ= -35.4745 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3497 YY= -4.7627 ZZ= 2.4129 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.1657 XYY= 0.0000 XXY= 0.0000 XXZ= -1.6094 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.1696 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -311.9903 YYYY= -413.3695 ZZZZ= -93.7988 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -115.8709 XXZZ= -68.7276 YYZZ= -75.5402 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288302589478D+02 E-N=-1.000079385458D+03 KE= 2.325239926077D+02 Symmetry A1 KE= 7.476240089080D+01 Symmetry A2 KE= 3.991001882125D+01 Symmetry B1 KE= 4.140458858971D+01 Symmetry B2 KE= 7.644698430599D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 133.400 0.000 117.749 0.000 0.000 79.757 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 -0.002069417 -0.002451414 -0.000872580 2 6 0.000000000 0.009525418 0.002132628 3 6 0.002069417 -0.002451414 -0.000872580 4 6 0.002069417 0.002451414 -0.000872580 5 6 0.000000000 -0.009525418 0.002132628 6 6 -0.002069417 0.002451414 -0.000872580 7 1 -0.008261990 0.002875274 -0.003754723 8 1 0.000000000 0.001049348 -0.010238597 9 1 0.000000000 -0.001049348 -0.010238597 10 1 -0.001083274 -0.000757025 0.008680287 11 1 -0.008261990 -0.002875274 -0.003754723 12 1 -0.001083274 0.000757025 0.008680287 13 1 0.008261990 0.002875274 -0.003754723 14 1 0.001083274 0.000757025 0.008680287 15 1 0.001083274 -0.000757025 0.008680287 16 1 0.008261990 -0.002875274 -0.003754723 ------------------------------------------------------------------- Cartesian Forces: Max 0.010238597 RMS 0.004825097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012929994 RMS 0.004332314 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03700 0.00247 0.00747 0.00944 0.01301 Eigenvalues --- 0.01493 0.02539 0.02669 0.03228 0.03332 Eigenvalues --- 0.03976 0.04143 0.04424 0.05092 0.05421 Eigenvalues --- 0.05566 0.05580 0.05661 0.05898 0.06185 Eigenvalues --- 0.07161 0.07252 0.08425 0.11017 0.11048 Eigenvalues --- 0.12235 0.13667 0.18812 0.37752 0.38003 Eigenvalues --- 0.38135 0.38256 0.38515 0.38805 0.38816 Eigenvalues --- 0.38876 0.38879 0.39075 0.40958 0.46173 Eigenvalues --- 0.46456 0.55009 Eigenvectors required to have negative eigenvalues: R2 R7 D41 D21 D6 1 0.56587 -0.56587 0.12121 -0.12121 -0.12121 D34 D38 D18 D5 D33 1 0.12121 0.11906 -0.11906 -0.11906 0.11906 RFO step: Lambda0=0.000000000D+00 Lambda=-4.84770746D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02862410 RMS(Int)= 0.00011080 Iteration 2 RMS(Cart)= 0.00010344 RMS(Int)= 0.00003410 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003410 ClnCor: largest displacement from symmetrization is 3.10D-07 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61046 0.01293 0.00000 0.02241 0.02241 2.63288 R2 4.04403 0.00647 0.00000 0.09010 0.09010 4.13413 R3 2.02944 0.00942 0.00000 0.02367 0.02367 2.05311 R4 2.03069 0.00875 0.00000 0.02225 0.02225 2.05293 R5 2.61046 0.01293 0.00000 0.02241 0.02241 2.63288 R6 2.03404 0.01027 0.00000 0.02643 0.02643 2.06047 R7 4.04403 0.00647 0.00000 0.09010 0.09010 4.13413 R8 2.02944 0.00942 0.00000 0.02367 0.02367 2.05311 R9 2.03069 0.00875 0.00000 0.02225 0.02225 2.05293 R10 2.61046 0.01293 0.00000 0.02241 0.02241 2.63288 R11 2.03069 0.00875 0.00000 0.02225 0.02225 2.05293 R12 2.02944 0.00942 0.00000 0.02367 0.02367 2.05311 R13 2.61046 0.01293 0.00000 0.02241 0.02241 2.63288 R14 2.03404 0.01027 0.00000 0.02643 0.02643 2.06047 R15 2.03069 0.00875 0.00000 0.02225 0.02225 2.05293 R16 2.02944 0.00942 0.00000 0.02367 0.02367 2.05311 A1 1.80442 0.00058 0.00000 0.00476 0.00470 1.80911 A2 2.08807 -0.00012 0.00000 0.00003 -0.00007 2.08800 A3 2.07398 -0.00007 0.00000 0.00038 0.00038 2.07437 A4 1.76392 0.00089 0.00000 0.01460 0.01459 1.77851 A5 1.59492 -0.00046 0.00000 -0.00935 -0.00932 1.58560 A6 2.00227 -0.00036 0.00000 -0.00604 -0.00601 1.99626 A7 2.12406 0.00031 0.00000 0.00694 0.00692 2.13097 A8 2.04975 -0.00031 0.00000 -0.00481 -0.00481 2.04493 A9 2.04975 -0.00031 0.00000 -0.00481 -0.00481 2.04493 A10 1.80442 0.00058 0.00000 0.00476 0.00470 1.80911 A11 2.08807 -0.00012 0.00000 0.00003 -0.00007 2.08800 A12 2.07398 -0.00007 0.00000 0.00038 0.00038 2.07437 A13 1.76392 0.00089 0.00000 0.01460 0.01459 1.77851 A14 1.59492 -0.00046 0.00000 -0.00935 -0.00932 1.58560 A15 2.00227 -0.00036 0.00000 -0.00604 -0.00601 1.99626 A16 1.80442 0.00058 0.00000 0.00476 0.00470 1.80911 A17 1.59492 -0.00046 0.00000 -0.00935 -0.00932 1.58560 A18 1.76392 0.00089 0.00000 0.01460 0.01459 1.77851 A19 2.07398 -0.00007 0.00000 0.00038 0.00038 2.07437 A20 2.08807 -0.00012 0.00000 0.00003 -0.00007 2.08800 A21 2.00227 -0.00036 0.00000 -0.00604 -0.00601 1.99626 A22 2.12406 0.00031 0.00000 0.00694 0.00692 2.13097 A23 2.04975 -0.00031 0.00000 -0.00481 -0.00481 2.04493 A24 2.04975 -0.00031 0.00000 -0.00481 -0.00481 2.04493 A25 1.80442 0.00058 0.00000 0.00476 0.00470 1.80911 A26 1.59492 -0.00046 0.00000 -0.00935 -0.00932 1.58560 A27 1.76392 0.00089 0.00000 0.01460 0.01459 1.77851 A28 2.07398 -0.00007 0.00000 0.00038 0.00038 2.07437 A29 2.08807 -0.00012 0.00000 0.00003 -0.00007 2.08800 A30 2.00227 -0.00036 0.00000 -0.00604 -0.00601 1.99626 D1 -1.13000 0.00139 0.00000 0.01383 0.01384 -1.11616 D2 1.63803 0.00038 0.00000 0.00463 0.00463 1.64266 D3 -3.07161 -0.00007 0.00000 -0.00771 -0.00769 -3.07931 D4 -0.30359 -0.00108 0.00000 -0.01691 -0.01690 -0.32048 D5 0.60077 0.00118 0.00000 0.00568 0.00568 0.60645 D6 -2.91439 0.00016 0.00000 -0.00351 -0.00353 -2.91792 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09621 -0.00011 0.00000 -0.00152 -0.00154 2.09467 D9 -2.17061 -0.00048 0.00000 -0.00809 -0.00817 -2.17878 D10 2.17061 0.00048 0.00000 0.00809 0.00817 2.17878 D11 -2.01636 0.00037 0.00000 0.00658 0.00663 -2.00973 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09621 0.00011 0.00000 0.00152 0.00154 -2.09467 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.01636 -0.00037 0.00000 -0.00658 -0.00663 2.00973 D16 1.13000 -0.00139 0.00000 -0.01383 -0.01384 1.11616 D17 3.07161 0.00007 0.00000 0.00771 0.00769 3.07931 D18 -0.60077 -0.00118 0.00000 -0.00568 -0.00568 -0.60645 D19 -1.63803 -0.00038 0.00000 -0.00463 -0.00463 -1.64266 D20 0.30359 0.00108 0.00000 0.01691 0.01690 0.32048 D21 2.91439 -0.00016 0.00000 0.00351 0.00353 2.91792 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09621 0.00011 0.00000 0.00152 0.00154 -2.09467 D24 2.17061 0.00048 0.00000 0.00809 0.00817 2.17878 D25 -2.17061 -0.00048 0.00000 -0.00809 -0.00817 -2.17878 D26 2.01636 -0.00037 0.00000 -0.00658 -0.00663 2.00973 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09621 -0.00011 0.00000 -0.00152 -0.00154 2.09467 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01636 0.00037 0.00000 0.00658 0.00663 -2.00973 D31 -1.13000 0.00139 0.00000 0.01383 0.01384 -1.11616 D32 1.63803 0.00038 0.00000 0.00463 0.00463 1.64266 D33 0.60077 0.00118 0.00000 0.00568 0.00568 0.60645 D34 -2.91439 0.00016 0.00000 -0.00351 -0.00353 -2.91792 D35 -3.07161 -0.00007 0.00000 -0.00771 -0.00769 -3.07931 D36 -0.30359 -0.00108 0.00000 -0.01691 -0.01690 -0.32048 D37 1.13000 -0.00139 0.00000 -0.01383 -0.01384 1.11616 D38 -0.60077 -0.00118 0.00000 -0.00568 -0.00568 -0.60645 D39 3.07161 0.00007 0.00000 0.00771 0.00769 3.07931 D40 -1.63803 -0.00038 0.00000 -0.00463 -0.00463 -1.64266 D41 2.91439 -0.00016 0.00000 0.00351 0.00353 2.91792 D42 0.30359 0.00108 0.00000 0.01691 0.01690 0.32048 Item Value Threshold Converged? Maximum Force 0.012930 0.000450 NO RMS Force 0.004332 0.000300 NO Maximum Displacement 0.078949 0.001800 NO RMS Displacement 0.028633 0.001200 NO Predicted change in Energy=-2.492558D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219136 1.093843 0.176866 2 6 0 0.000000 1.422747 -0.411946 3 6 0 1.219136 1.093843 0.176866 4 6 0 1.219136 -1.093843 0.176866 5 6 0 0.000000 -1.422747 -0.411946 6 6 0 -1.219136 -1.093843 0.176866 7 1 0 -2.145459 1.317901 -0.344786 8 1 0 0.000000 1.607949 -1.486455 9 1 0 0.000000 -1.607949 -1.486455 10 1 0 -1.299383 -1.109920 1.260145 11 1 0 -2.145459 -1.317901 -0.344786 12 1 0 -1.299383 1.109920 1.260145 13 1 0 2.145459 1.317901 -0.344786 14 1 0 1.299383 1.109920 1.260145 15 1 0 1.299383 -1.109920 1.260145 16 1 0 2.145459 -1.317901 -0.344786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393259 0.000000 3 C 2.438272 1.393259 0.000000 4 C 3.275842 2.857660 2.187686 0.000000 5 C 2.857660 2.845495 2.857660 1.393259 0.000000 6 C 2.187686 2.857660 3.275842 2.438272 1.393259 7 H 1.086461 2.149069 3.412159 4.172426 3.481187 8 H 2.125379 1.090353 2.125379 3.398913 3.215539 9 H 3.398913 3.215539 3.398913 2.125379 1.090353 10 H 2.456930 3.301316 3.517528 2.741658 2.140594 11 H 2.635660 3.481187 4.172426 3.412159 2.149069 12 H 1.086366 2.140594 2.741658 3.517528 3.301316 13 H 3.412159 2.149069 1.086461 2.635660 3.481187 14 H 2.741658 2.140594 1.086366 2.456930 3.301316 15 H 3.517528 3.301316 2.456930 1.086366 2.140594 16 H 4.172426 3.481187 2.635660 1.086461 2.149069 6 7 8 9 10 6 C 0.000000 7 H 2.635660 0.000000 8 H 3.398913 2.447556 0.000000 9 H 2.125379 3.803552 3.215899 0.000000 10 H 1.086366 3.030836 4.076643 3.078999 0.000000 11 H 1.086461 2.635803 3.803552 2.447556 1.826172 12 H 2.456930 1.826172 3.078999 4.076643 2.219841 13 H 4.172426 4.290919 2.447556 3.803552 4.509663 14 H 3.517528 3.806047 3.078999 4.076643 3.417788 15 H 2.741658 4.509663 4.076643 3.078999 2.598765 16 H 3.412159 5.035816 3.803552 2.447556 3.806047 11 12 13 14 15 11 H 0.000000 12 H 3.030836 0.000000 13 H 5.035816 3.806047 0.000000 14 H 4.509663 2.598765 1.826172 0.000000 15 H 3.806047 3.417788 3.030836 2.219841 0.000000 16 H 4.290919 4.509663 2.635803 3.030836 1.826172 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219136 1.093843 0.177084 2 6 0 0.000000 1.422747 -0.411728 3 6 0 1.219136 1.093843 0.177084 4 6 0 1.219136 -1.093843 0.177084 5 6 0 0.000000 -1.422747 -0.411728 6 6 0 -1.219136 -1.093843 0.177084 7 1 0 -2.145459 1.317901 -0.344568 8 1 0 0.000000 1.607949 -1.486236 9 1 0 0.000000 -1.607949 -1.486236 10 1 0 -1.299383 -1.109920 1.260363 11 1 0 -2.145459 -1.317901 -0.344568 12 1 0 -1.299383 1.109920 1.260363 13 1 0 2.145459 1.317901 -0.344568 14 1 0 1.299383 1.109920 1.260363 15 1 0 1.299383 -1.109920 1.260363 16 1 0 2.145459 -1.317901 -0.344568 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4484728 3.6074028 2.2982555 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6797472836 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the read-write file. 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 (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19751295. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543059249 A.U. after 11 cycles Convg = 0.5544D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020130 0.000317352 -0.000215145 2 6 0.000000000 0.000818426 0.000408481 3 6 0.000020130 0.000317352 -0.000215145 4 6 0.000020130 -0.000317352 -0.000215145 5 6 0.000000000 -0.000818426 0.000408481 6 6 -0.000020130 -0.000317352 -0.000215145 7 1 -0.000382306 0.000250607 -0.000106757 8 1 0.000000000 -0.000026584 -0.000524881 9 1 0.000000000 0.000026584 -0.000524881 10 1 -0.000062593 -0.000022657 0.000380102 11 1 -0.000382306 -0.000250607 -0.000106757 12 1 -0.000062593 0.000022657 0.000380102 13 1 0.000382306 0.000250607 -0.000106757 14 1 0.000062593 0.000022657 0.000380102 15 1 0.000062593 -0.000022657 0.000380102 16 1 0.000382306 -0.000250607 -0.000106757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000818426 RMS 0.000299042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000986537 RMS 0.000246833 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03700 0.00247 0.00747 0.00935 0.01301 Eigenvalues --- 0.01495 0.02539 0.02669 0.03230 0.03332 Eigenvalues --- 0.03975 0.04143 0.04424 0.05092 0.05420 Eigenvalues --- 0.05562 0.05566 0.05661 0.05894 0.06184 Eigenvalues --- 0.07065 0.07252 0.08250 0.11016 0.11047 Eigenvalues --- 0.12234 0.13666 0.18768 0.37752 0.37869 Eigenvalues --- 0.38135 0.38256 0.38515 0.38761 0.38805 Eigenvalues --- 0.38876 0.38879 0.38891 0.40958 0.46169 Eigenvalues --- 0.46454 0.54718 Eigenvectors required to have negative eigenvalues: R7 R2 D21 D41 D34 1 -0.56694 0.56694 -0.12128 0.12128 0.12128 D6 D38 D18 D5 D33 1 -0.12128 0.11917 -0.11917 -0.11917 0.11917 RFO step: Lambda0=0.000000000D+00 Lambda=-5.68103789D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00523981 RMS(Int)= 0.00000792 Iteration 2 RMS(Cart)= 0.00000802 RMS(Int)= 0.00000404 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000404 ClnCor: largest displacement from symmetrization is 1.78D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63288 0.00052 0.00000 0.00016 0.00016 2.63304 R2 4.13413 0.00099 0.00000 0.02891 0.02891 4.16304 R3 2.05311 0.00043 0.00000 0.00106 0.00106 2.05418 R4 2.05293 0.00038 0.00000 0.00097 0.00097 2.05391 R5 2.63288 0.00052 0.00000 0.00016 0.00016 2.63304 R6 2.06047 0.00051 0.00000 0.00150 0.00150 2.06197 R7 4.13413 0.00099 0.00000 0.02891 0.02891 4.16304 R8 2.05311 0.00043 0.00000 0.00106 0.00106 2.05418 R9 2.05293 0.00038 0.00000 0.00097 0.00097 2.05391 R10 2.63288 0.00052 0.00000 0.00016 0.00016 2.63304 R11 2.05293 0.00038 0.00000 0.00097 0.00097 2.05391 R12 2.05311 0.00043 0.00000 0.00106 0.00106 2.05418 R13 2.63288 0.00052 0.00000 0.00016 0.00016 2.63304 R14 2.06047 0.00051 0.00000 0.00150 0.00150 2.06197 R15 2.05293 0.00038 0.00000 0.00097 0.00097 2.05391 R16 2.05311 0.00043 0.00000 0.00106 0.00106 2.05418 A1 1.80911 0.00009 0.00000 -0.00223 -0.00223 1.80689 A2 2.08800 -0.00003 0.00000 0.00137 0.00136 2.08936 A3 2.07437 -0.00001 0.00000 0.00127 0.00125 2.07562 A4 1.77851 0.00013 0.00000 0.00082 0.00082 1.77933 A5 1.58560 -0.00009 0.00000 -0.00486 -0.00486 1.58073 A6 1.99626 -0.00003 0.00000 0.00056 0.00055 1.99681 A7 2.13097 0.00000 0.00000 0.00265 0.00265 2.13362 A8 2.04493 -0.00002 0.00000 -0.00043 -0.00044 2.04450 A9 2.04493 -0.00002 0.00000 -0.00043 -0.00044 2.04450 A10 1.80911 0.00009 0.00000 -0.00223 -0.00223 1.80689 A11 2.08800 -0.00003 0.00000 0.00137 0.00136 2.08936 A12 2.07437 -0.00001 0.00000 0.00127 0.00125 2.07562 A13 1.77851 0.00013 0.00000 0.00082 0.00082 1.77933 A14 1.58560 -0.00009 0.00000 -0.00486 -0.00486 1.58073 A15 1.99626 -0.00003 0.00000 0.00056 0.00055 1.99681 A16 1.80911 0.00009 0.00000 -0.00223 -0.00223 1.80689 A17 1.58560 -0.00009 0.00000 -0.00486 -0.00486 1.58073 A18 1.77851 0.00013 0.00000 0.00082 0.00082 1.77933 A19 2.07437 -0.00001 0.00000 0.00127 0.00125 2.07562 A20 2.08800 -0.00003 0.00000 0.00137 0.00136 2.08936 A21 1.99626 -0.00003 0.00000 0.00056 0.00055 1.99681 A22 2.13097 0.00000 0.00000 0.00265 0.00265 2.13362 A23 2.04493 -0.00002 0.00000 -0.00043 -0.00044 2.04450 A24 2.04493 -0.00002 0.00000 -0.00043 -0.00044 2.04450 A25 1.80911 0.00009 0.00000 -0.00223 -0.00223 1.80689 A26 1.58560 -0.00009 0.00000 -0.00486 -0.00486 1.58073 A27 1.77851 0.00013 0.00000 0.00082 0.00082 1.77933 A28 2.07437 -0.00001 0.00000 0.00127 0.00125 2.07562 A29 2.08800 -0.00003 0.00000 0.00137 0.00136 2.08936 A30 1.99626 -0.00003 0.00000 0.00056 0.00055 1.99681 D1 -1.11616 0.00018 0.00000 -0.00322 -0.00322 -1.11939 D2 1.64266 0.00006 0.00000 0.00191 0.00191 1.64457 D3 -3.07931 -0.00003 0.00000 -0.00333 -0.00333 -3.08263 D4 -0.32048 -0.00015 0.00000 0.00180 0.00180 -0.31868 D5 0.60645 0.00012 0.00000 -0.00991 -0.00991 0.59654 D6 -2.91792 -0.00001 0.00000 -0.00477 -0.00478 -2.92269 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09467 -0.00002 0.00000 -0.00044 -0.00043 2.09424 D9 -2.17878 -0.00006 0.00000 -0.00093 -0.00093 -2.17971 D10 2.17878 0.00006 0.00000 0.00093 0.00093 2.17971 D11 -2.00973 0.00004 0.00000 0.00050 0.00050 -2.00923 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09467 0.00002 0.00000 0.00044 0.00043 -2.09424 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.00973 -0.00004 0.00000 -0.00050 -0.00050 2.00923 D16 1.11616 -0.00018 0.00000 0.00322 0.00322 1.11939 D17 3.07931 0.00003 0.00000 0.00333 0.00333 3.08263 D18 -0.60645 -0.00012 0.00000 0.00991 0.00991 -0.59654 D19 -1.64266 -0.00006 0.00000 -0.00191 -0.00191 -1.64457 D20 0.32048 0.00015 0.00000 -0.00180 -0.00180 0.31868 D21 2.91792 0.00001 0.00000 0.00477 0.00478 2.92269 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09467 0.00002 0.00000 0.00044 0.00043 -2.09424 D24 2.17878 0.00006 0.00000 0.00093 0.00093 2.17971 D25 -2.17878 -0.00006 0.00000 -0.00093 -0.00093 -2.17971 D26 2.00973 -0.00004 0.00000 -0.00050 -0.00050 2.00923 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09467 -0.00002 0.00000 -0.00044 -0.00043 2.09424 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.00973 0.00004 0.00000 0.00050 0.00050 -2.00923 D31 -1.11616 0.00018 0.00000 -0.00322 -0.00322 -1.11939 D32 1.64266 0.00006 0.00000 0.00191 0.00191 1.64457 D33 0.60645 0.00012 0.00000 -0.00991 -0.00991 0.59654 D34 -2.91792 -0.00001 0.00000 -0.00477 -0.00478 -2.92269 D35 -3.07931 -0.00003 0.00000 -0.00333 -0.00333 -3.08263 D36 -0.32048 -0.00015 0.00000 0.00180 0.00180 -0.31868 D37 1.11616 -0.00018 0.00000 0.00322 0.00322 1.11939 D38 -0.60645 -0.00012 0.00000 0.00991 0.00991 -0.59654 D39 3.07931 0.00003 0.00000 0.00333 0.00333 3.08263 D40 -1.64266 -0.00006 0.00000 -0.00191 -0.00191 -1.64457 D41 2.91792 0.00001 0.00000 0.00477 0.00478 2.92269 D42 0.32048 0.00015 0.00000 -0.00180 -0.00180 0.31868 Item Value Threshold Converged? Maximum Force 0.000987 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.016317 0.001800 NO RMS Displacement 0.005242 0.001200 NO Predicted change in Energy=-2.847447D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220103 1.101493 0.176693 2 6 0 0.000000 1.427404 -0.411986 3 6 0 1.220103 1.101493 0.176693 4 6 0 1.220103 -1.101493 0.176693 5 6 0 0.000000 -1.427404 -0.411986 6 6 0 -1.220103 -1.101493 0.176693 7 1 0 -2.147022 1.326536 -0.344647 8 1 0 0.000000 1.613416 -1.487160 9 1 0 0.000000 -1.613416 -1.487160 10 1 0 -1.300360 -1.112294 1.260552 11 1 0 -2.147022 -1.326536 -0.344647 12 1 0 -1.300360 1.112294 1.260552 13 1 0 2.147022 1.326536 -0.344647 14 1 0 1.300360 1.112294 1.260552 15 1 0 1.300360 -1.112294 1.260552 16 1 0 2.147022 -1.326536 -0.344647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393346 0.000000 3 C 2.440207 1.393346 0.000000 4 C 3.287515 2.868887 2.202985 0.000000 5 C 2.868887 2.854808 2.868887 1.393346 0.000000 6 C 2.202985 2.868887 3.287515 2.440207 1.393346 7 H 1.087023 2.150445 3.414671 4.183857 3.492625 8 H 2.125823 1.091146 2.125823 3.409954 3.225304 9 H 3.409954 3.225304 3.409954 2.125823 1.091146 10 H 2.466180 3.307323 3.525385 2.743648 2.141871 11 H 2.650716 3.492625 4.183857 3.414671 2.150445 12 H 1.086880 2.141871 2.743648 3.525385 3.307323 13 H 3.414671 2.150445 1.087023 2.650716 3.492625 14 H 2.743648 2.141871 1.086880 2.466180 3.307323 15 H 3.525385 3.307323 2.466180 1.086880 2.141871 16 H 4.183857 3.492625 2.650716 1.087023 2.150445 6 7 8 9 10 6 C 0.000000 7 H 2.650716 0.000000 8 H 3.409954 2.448947 0.000000 9 H 2.125823 3.815541 3.226832 0.000000 10 H 1.086880 3.039966 4.082934 3.080905 0.000000 11 H 1.087023 2.653072 3.815541 2.448947 1.827403 12 H 2.466180 1.827403 3.080905 4.082934 2.224589 13 H 4.183857 4.294045 2.448947 3.815541 4.517632 14 H 3.525385 3.808807 3.080905 4.082934 3.422359 15 H 2.743648 4.517632 4.082934 3.080905 2.600720 16 H 3.414671 5.047535 3.815541 2.448947 3.808807 11 12 13 14 15 11 H 0.000000 12 H 3.039966 0.000000 13 H 5.047535 3.808807 0.000000 14 H 4.517632 2.600720 1.827403 0.000000 15 H 3.808807 3.422359 3.039966 2.224589 0.000000 16 H 4.294045 4.517632 2.653072 3.039966 1.827403 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220103 1.101493 0.176995 2 6 0 0.000000 1.427404 -0.411684 3 6 0 1.220103 1.101493 0.176995 4 6 0 1.220103 -1.101493 0.176995 5 6 0 0.000000 -1.427404 -0.411684 6 6 0 -1.220103 -1.101493 0.176995 7 1 0 -2.147022 1.326536 -0.344345 8 1 0 0.000000 1.613416 -1.486857 9 1 0 0.000000 -1.613416 -1.486857 10 1 0 -1.300360 -1.112294 1.260854 11 1 0 -2.147022 -1.326536 -0.344345 12 1 0 -1.300360 1.112294 1.260854 13 1 0 2.147022 1.326536 -0.344345 14 1 0 1.300360 1.112294 1.260854 15 1 0 1.300360 -1.112294 1.260854 16 1 0 2.147022 -1.326536 -0.344345 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423644 3.5747637 2.2834685 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2317470454 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the read-write file. 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 (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) 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. Keep R1 ints in memory in canonical form, NReq=19751295. SCF Done: E(RB3LYP) = -234.543091951 A.U. after 8 cycles Convg = 0.1134D-08 -V/T = 2.0102 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 0.000009000 0.000089137 -0.000012746 2 6 0.000000000 0.000127187 0.000014714 3 6 -0.000009000 0.000089137 -0.000012746 4 6 -0.000009000 -0.000089137 -0.000012746 5 6 0.000000000 -0.000127187 0.000014714 6 6 0.000009000 -0.000089137 -0.000012746 7 1 0.000019897 0.000027088 0.000012835 8 1 0.000000000 -0.000007218 0.000010565 9 1 0.000000000 0.000007218 0.000010565 10 1 0.000002153 -0.000013413 -0.000012729 11 1 0.000019897 -0.000027088 0.000012835 12 1 0.000002153 0.000013413 -0.000012729 13 1 -0.000019897 0.000027088 0.000012835 14 1 -0.000002153 0.000013413 -0.000012729 15 1 -0.000002153 -0.000013413 -0.000012729 16 1 -0.000019897 -0.000027088 0.000012835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127187 RMS 0.000038846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000189622 RMS 0.000033289 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03700 0.00247 0.00747 0.00879 0.01301 Eigenvalues --- 0.01498 0.02539 0.02669 0.03222 0.03332 Eigenvalues --- 0.03975 0.04143 0.04424 0.05092 0.05420 Eigenvalues --- 0.05500 0.05566 0.05661 0.05892 0.06184 Eigenvalues --- 0.06852 0.07252 0.08021 0.11016 0.11047 Eigenvalues --- 0.12235 0.13666 0.18679 0.37752 0.37874 Eigenvalues --- 0.38135 0.38256 0.38515 0.38766 0.38805 Eigenvalues --- 0.38876 0.38879 0.38894 0.40958 0.46167 Eigenvalues --- 0.46453 0.54720 Eigenvectors required to have negative eigenvalues: R2 R7 D41 D21 D6 1 0.56693 -0.56693 0.12148 -0.12148 -0.12148 D34 D38 D18 D5 D33 1 0.12148 0.11941 -0.11941 -0.11941 0.11941 RFO step: Lambda0=0.000000000D+00 Lambda=-2.15670356D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00122343 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000024 ClnCor: largest displacement from symmetrization is 9.98D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63304 -0.00002 0.00000 -0.00021 -0.00021 2.63283 R2 4.16304 0.00019 0.00000 0.00690 0.00690 4.16994 R3 2.05418 -0.00002 0.00000 -0.00006 -0.00006 2.05411 R4 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R5 2.63304 -0.00002 0.00000 -0.00021 -0.00021 2.63283 R6 2.06197 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R7 4.16304 0.00019 0.00000 0.00690 0.00690 4.16994 R8 2.05418 -0.00002 0.00000 -0.00006 -0.00006 2.05411 R9 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R10 2.63304 -0.00002 0.00000 -0.00021 -0.00021 2.63283 R11 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R12 2.05418 -0.00002 0.00000 -0.00006 -0.00006 2.05411 R13 2.63304 -0.00002 0.00000 -0.00021 -0.00021 2.63283 R14 2.06197 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R15 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R16 2.05418 -0.00002 0.00000 -0.00006 -0.00006 2.05411 A1 1.80689 0.00003 0.00000 -0.00055 -0.00055 1.80634 A2 2.08936 -0.00001 0.00000 0.00022 0.00022 2.08959 A3 2.07562 -0.00001 0.00000 0.00026 0.00026 2.07588 A4 1.77933 0.00002 0.00000 0.00010 0.00010 1.77943 A5 1.58073 -0.00001 0.00000 -0.00107 -0.00107 1.57966 A6 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 A7 2.13362 -0.00004 0.00000 0.00040 0.00040 2.13402 A8 2.04450 0.00002 0.00000 0.00008 0.00008 2.04458 A9 2.04450 0.00002 0.00000 0.00008 0.00008 2.04458 A10 1.80689 0.00003 0.00000 -0.00055 -0.00055 1.80634 A11 2.08936 -0.00001 0.00000 0.00022 0.00022 2.08959 A12 2.07562 -0.00001 0.00000 0.00026 0.00026 2.07588 A13 1.77933 0.00002 0.00000 0.00010 0.00010 1.77943 A14 1.58073 -0.00001 0.00000 -0.00107 -0.00107 1.57966 A15 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 A16 1.80689 0.00003 0.00000 -0.00055 -0.00055 1.80634 A17 1.58073 -0.00001 0.00000 -0.00107 -0.00107 1.57966 A18 1.77933 0.00002 0.00000 0.00010 0.00010 1.77943 A19 2.07562 -0.00001 0.00000 0.00026 0.00026 2.07588 A20 2.08936 -0.00001 0.00000 0.00022 0.00022 2.08959 A21 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 A22 2.13362 -0.00004 0.00000 0.00040 0.00040 2.13402 A23 2.04450 0.00002 0.00000 0.00008 0.00008 2.04458 A24 2.04450 0.00002 0.00000 0.00008 0.00008 2.04458 A25 1.80689 0.00003 0.00000 -0.00055 -0.00055 1.80634 A26 1.58073 -0.00001 0.00000 -0.00107 -0.00107 1.57966 A27 1.77933 0.00002 0.00000 0.00010 0.00010 1.77943 A28 2.07562 -0.00001 0.00000 0.00026 0.00026 2.07588 A29 2.08936 -0.00001 0.00000 0.00022 0.00022 2.08959 A30 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 D1 -1.11939 0.00003 0.00000 -0.00095 -0.00095 -1.12033 D2 1.64457 0.00001 0.00000 0.00076 0.00076 1.64533 D3 -3.08263 -0.00001 0.00000 -0.00078 -0.00078 -3.08342 D4 -0.31868 -0.00003 0.00000 0.00092 0.00092 -0.31776 D5 0.59654 0.00003 0.00000 -0.00246 -0.00246 0.59408 D6 -2.92269 0.00001 0.00000 -0.00075 -0.00075 -2.92345 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09424 -0.00001 0.00000 -0.00012 -0.00012 2.09413 D9 -2.17971 0.00000 0.00000 -0.00005 -0.00005 -2.17976 D10 2.17971 0.00000 0.00000 0.00005 0.00005 2.17976 D11 -2.00923 0.00000 0.00000 -0.00006 -0.00006 -2.00929 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09424 0.00001 0.00000 0.00012 0.00012 -2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.00923 0.00000 0.00000 0.00006 0.00006 2.00929 D16 1.11939 -0.00003 0.00000 0.00095 0.00095 1.12033 D17 3.08263 0.00001 0.00000 0.00078 0.00078 3.08342 D18 -0.59654 -0.00003 0.00000 0.00246 0.00246 -0.59408 D19 -1.64457 -0.00001 0.00000 -0.00076 -0.00076 -1.64533 D20 0.31868 0.00003 0.00000 -0.00092 -0.00092 0.31776 D21 2.92269 -0.00001 0.00000 0.00075 0.00075 2.92345 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09424 0.00001 0.00000 0.00012 0.00012 -2.09413 D24 2.17971 0.00000 0.00000 0.00005 0.00005 2.17976 D25 -2.17971 0.00000 0.00000 -0.00005 -0.00005 -2.17976 D26 2.00923 0.00000 0.00000 0.00006 0.00006 2.00929 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09424 -0.00001 0.00000 -0.00012 -0.00012 2.09413 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.00923 0.00000 0.00000 -0.00006 -0.00006 -2.00929 D31 -1.11939 0.00003 0.00000 -0.00095 -0.00095 -1.12033 D32 1.64457 0.00001 0.00000 0.00076 0.00076 1.64533 D33 0.59654 0.00003 0.00000 -0.00246 -0.00246 0.59408 D34 -2.92269 0.00001 0.00000 -0.00075 -0.00075 -2.92345 D35 -3.08263 -0.00001 0.00000 -0.00078 -0.00078 -3.08342 D36 -0.31868 -0.00003 0.00000 0.00092 0.00092 -0.31776 D37 1.11939 -0.00003 0.00000 0.00095 0.00095 1.12033 D38 -0.59654 -0.00003 0.00000 0.00246 0.00246 -0.59408 D39 3.08263 0.00001 0.00000 0.00078 0.00078 3.08342 D40 -1.64457 -0.00001 0.00000 -0.00076 -0.00076 -1.64533 D41 2.92269 -0.00001 0.00000 0.00075 0.00075 2.92345 D42 0.31868 0.00003 0.00000 -0.00092 -0.00092 0.31776 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.003632 0.001800 NO RMS Displacement 0.001224 0.001200 NO Predicted change in Energy=-1.078351D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220138 1.103318 0.176674 2 6 0 0.000000 1.428457 -0.412092 3 6 0 1.220138 1.103318 0.176674 4 6 0 1.220138 -1.103318 0.176674 5 6 0 0.000000 -1.428457 -0.412092 6 6 0 -1.220138 -1.103318 0.176674 7 1 0 -2.147062 1.328458 -0.344544 8 1 0 0.000000 1.614941 -1.487176 9 1 0 0.000000 -1.614941 -1.487176 10 1 0 -1.300216 -1.112957 1.260528 11 1 0 -2.147062 -1.328458 -0.344544 12 1 0 -1.300216 1.112957 1.260528 13 1 0 2.147062 1.328458 -0.344544 14 1 0 1.300216 1.112957 1.260528 15 1 0 1.300216 -1.112957 1.260528 16 1 0 2.147062 -1.328458 -0.344544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.440275 1.393233 0.000000 4 C 3.290013 2.871457 2.206636 0.000000 5 C 2.871457 2.856914 2.871457 1.393233 0.000000 6 C 2.206636 2.871457 3.290013 2.440275 1.393233 7 H 1.086989 2.150451 3.414731 4.186077 3.494999 8 H 2.125768 1.091137 2.125768 3.412633 3.227705 9 H 3.412633 3.227705 3.412633 2.125768 1.091137 10 H 2.468406 3.308626 3.526868 2.743541 2.141907 11 H 2.654127 3.494999 4.186077 3.414731 2.150451 12 H 1.086851 2.141907 2.743541 3.526868 3.308626 13 H 3.414731 2.150451 1.086989 2.654127 3.494999 14 H 2.743541 2.141907 1.086851 2.468406 3.308626 15 H 3.526868 3.308626 2.468406 1.086851 2.141907 16 H 4.186077 3.494999 2.654127 1.086989 2.150451 6 7 8 9 10 6 C 0.000000 7 H 2.654127 0.000000 8 H 3.412633 2.448990 0.000000 9 H 2.125768 3.818256 3.229883 0.000000 10 H 1.086851 3.042024 4.084344 3.080978 0.000000 11 H 1.086989 2.656916 3.818256 2.448990 1.827525 12 H 2.468406 1.827525 3.080978 4.084344 2.225914 13 H 4.186077 4.294124 2.448990 3.818256 4.518904 14 H 3.526868 3.808730 3.080978 4.084344 3.423002 15 H 2.743541 4.518904 4.084344 3.080978 2.600433 16 H 3.414731 5.049624 3.818256 2.448990 3.808730 11 12 13 14 15 11 H 0.000000 12 H 3.042024 0.000000 13 H 5.049624 3.808730 0.000000 14 H 4.518904 2.600433 1.827525 0.000000 15 H 3.808730 3.423002 3.042024 2.225914 0.000000 16 H 4.294124 4.518904 2.656916 3.042024 1.827525 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220138 1.103318 0.177008 2 6 0 0.000000 1.428457 -0.411759 3 6 0 1.220138 1.103318 0.177008 4 6 0 1.220138 -1.103318 0.177008 5 6 0 0.000000 -1.428457 -0.411759 6 6 0 -1.220138 -1.103318 0.177008 7 1 0 -2.147062 1.328458 -0.344211 8 1 0 0.000000 1.614941 -1.486842 9 1 0 0.000000 -1.614941 -1.486842 10 1 0 -1.300216 -1.112957 1.260862 11 1 0 -2.147062 -1.328458 -0.344211 12 1 0 -1.300216 1.112957 1.260862 13 1 0 2.147062 1.328458 -0.344211 14 1 0 1.300216 1.112957 1.260862 15 1 0 1.300216 -1.112957 1.260862 16 1 0 2.147062 -1.328458 -0.344211 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421886 3.5671161 2.2803262 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1458332647 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the read-write file. 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 (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) 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. Keep R1 ints in memory in canonical form, NReq=19751295. SCF Done: E(RB3LYP) = -234.543093071 A.U. after 7 cycles Convg = 0.3613D-08 -V/T = 2.0102 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 -0.000001005 0.000004266 0.000001694 2 6 0.000000000 0.000007118 -0.000007354 3 6 0.000001005 0.000004266 0.000001694 4 6 0.000001005 -0.000004266 0.000001694 5 6 0.000000000 -0.000007118 -0.000007354 6 6 -0.000001005 -0.000004266 0.000001694 7 1 0.000006028 -0.000000196 0.000002896 8 1 0.000000000 -0.000001507 0.000008498 9 1 0.000000000 0.000001507 0.000008498 10 1 0.000000539 -0.000001468 -0.000005161 11 1 0.000006028 0.000000196 0.000002896 12 1 0.000000539 0.000001468 -0.000005161 13 1 -0.000006028 -0.000000196 0.000002896 14 1 -0.000000539 0.000001468 -0.000005161 15 1 -0.000000539 -0.000001468 -0.000005161 16 1 -0.000006028 0.000000196 0.000002896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008498 RMS 0.000003932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008630 RMS 0.000002932 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03700 0.00247 0.00747 0.00885 0.01301 Eigenvalues --- 0.01498 0.02539 0.02669 0.03222 0.03332 Eigenvalues --- 0.03975 0.04143 0.04424 0.05092 0.05420 Eigenvalues --- 0.05504 0.05566 0.05661 0.05892 0.06184 Eigenvalues --- 0.06879 0.07252 0.08039 0.11016 0.11047 Eigenvalues --- 0.12234 0.13666 0.18686 0.37751 0.37864 Eigenvalues --- 0.38135 0.38256 0.38515 0.38754 0.38805 Eigenvalues --- 0.38876 0.38879 0.38882 0.40958 0.46167 Eigenvalues --- 0.46453 0.54699 Eigenvectors required to have negative eigenvalues: R7 R2 D21 D41 D34 1 -0.56692 0.56692 -0.12152 0.12152 0.12152 D6 D18 D38 D33 D5 1 -0.12152 -0.11946 0.11946 0.11946 -0.11946 RFO step: Lambda0=0.000000000D+00 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005062 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.37D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R2 4.16994 0.00001 0.00000 0.00029 0.00029 4.17022 R3 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R4 2.05385 -0.00001 0.00000 -0.00001 -0.00001 2.05384 R5 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R6 2.06195 -0.00001 0.00000 -0.00002 -0.00002 2.06193 R7 4.16994 0.00001 0.00000 0.00029 0.00029 4.17022 R8 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R9 2.05385 -0.00001 0.00000 -0.00001 -0.00001 2.05384 R10 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R11 2.05385 -0.00001 0.00000 -0.00001 -0.00001 2.05384 R12 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R13 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R14 2.06195 -0.00001 0.00000 -0.00002 -0.00002 2.06193 R15 2.05385 -0.00001 0.00000 -0.00001 -0.00001 2.05384 R16 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 A1 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A2 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A3 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A4 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A5 1.57966 0.00000 0.00000 -0.00003 -0.00003 1.57963 A6 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A7 2.13402 0.00000 0.00000 0.00000 0.00000 2.13402 A8 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A9 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A10 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A11 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A12 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A13 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A14 1.57966 0.00000 0.00000 -0.00003 -0.00003 1.57963 A15 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A16 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A17 1.57966 0.00000 0.00000 -0.00003 -0.00003 1.57963 A18 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A19 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A20 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A21 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A22 2.13402 0.00000 0.00000 0.00000 0.00000 2.13402 A23 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A24 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A25 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A26 1.57966 0.00000 0.00000 -0.00003 -0.00003 1.57963 A27 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A28 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A29 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A30 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 D1 -1.12033 0.00000 0.00000 -0.00005 -0.00005 -1.12038 D2 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D3 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D4 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 D5 0.59408 0.00000 0.00000 -0.00009 -0.00009 0.59398 D6 -2.92345 0.00000 0.00000 -0.00002 -0.00002 -2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D9 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D10 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D11 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D16 1.12033 0.00000 0.00000 0.00005 0.00005 1.12038 D17 3.08342 0.00000 0.00000 0.00003 0.00003 3.08345 D18 -0.59408 0.00000 0.00000 0.00009 0.00009 -0.59398 D19 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D20 0.31776 0.00000 0.00000 -0.00004 -0.00004 0.31772 D21 2.92345 0.00000 0.00000 0.00002 0.00002 2.92347 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09413 D24 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D25 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D26 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D31 -1.12033 0.00000 0.00000 -0.00005 -0.00005 -1.12038 D32 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D33 0.59408 0.00000 0.00000 -0.00009 -0.00009 0.59398 D34 -2.92345 0.00000 0.00000 -0.00002 -0.00002 -2.92347 D35 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D36 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 D37 1.12033 0.00000 0.00000 0.00005 0.00005 1.12038 D38 -0.59408 0.00000 0.00000 0.00009 0.00009 -0.59398 D39 3.08342 0.00000 0.00000 0.00003 0.00003 3.08345 D40 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D41 2.92345 0.00000 0.00000 0.00002 0.00002 2.92347 D42 0.31776 0.00000 0.00000 -0.00004 -0.00004 0.31772 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000143 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-2.547318D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2066 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2066 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0869 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4956 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7244 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9392 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9538 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5081 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.426 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2701 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1459 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1459 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4956 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7244 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9392 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9538 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5081 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.426 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4956 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5081 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9538 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9392 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7244 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.426 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2701 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1459 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1459 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4956 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5081 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9538 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9392 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7244 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.426 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -64.1903 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 94.2704 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -176.6668 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -18.2061 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 34.0382 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) -167.5011 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 119.9847 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -124.8913 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 124.8913 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -115.1239 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -119.9847 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 115.1239 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 64.1903 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) 176.6668 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) -34.0382 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -94.2704 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) 18.2061 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) 167.5011 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -119.9847 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 124.8913 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -124.8913 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 115.1239 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 119.9847 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -115.1239 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -64.1903 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) 94.2704 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) 34.0382 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) -167.5011 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) -176.6668 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) -18.2061 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 64.1903 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) -34.0382 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) 176.6668 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) -94.2704 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) 167.5011 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) 18.2061 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220138 1.103318 0.176674 2 6 0 0.000000 1.428457 -0.412092 3 6 0 1.220138 1.103318 0.176674 4 6 0 1.220138 -1.103318 0.176674 5 6 0 0.000000 -1.428457 -0.412092 6 6 0 -1.220138 -1.103318 0.176674 7 1 0 -2.147062 1.328458 -0.344544 8 1 0 0.000000 1.614941 -1.487176 9 1 0 0.000000 -1.614941 -1.487176 10 1 0 -1.300216 -1.112957 1.260528 11 1 0 -2.147062 -1.328458 -0.344544 12 1 0 -1.300216 1.112957 1.260528 13 1 0 2.147062 1.328458 -0.344544 14 1 0 1.300216 1.112957 1.260528 15 1 0 1.300216 -1.112957 1.260528 16 1 0 2.147062 -1.328458 -0.344544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.440275 1.393233 0.000000 4 C 3.290013 2.871457 2.206636 0.000000 5 C 2.871457 2.856914 2.871457 1.393233 0.000000 6 C 2.206636 2.871457 3.290013 2.440275 1.393233 7 H 1.086989 2.150451 3.414731 4.186077 3.494999 8 H 2.125768 1.091137 2.125768 3.412633 3.227705 9 H 3.412633 3.227705 3.412633 2.125768 1.091137 10 H 2.468406 3.308626 3.526868 2.743541 2.141907 11 H 2.654127 3.494999 4.186077 3.414731 2.150451 12 H 1.086851 2.141907 2.743541 3.526868 3.308626 13 H 3.414731 2.150451 1.086989 2.654127 3.494999 14 H 2.743541 2.141907 1.086851 2.468406 3.308626 15 H 3.526868 3.308626 2.468406 1.086851 2.141907 16 H 4.186077 3.494999 2.654127 1.086989 2.150451 6 7 8 9 10 6 C 0.000000 7 H 2.654127 0.000000 8 H 3.412633 2.448990 0.000000 9 H 2.125768 3.818256 3.229883 0.000000 10 H 1.086851 3.042024 4.084344 3.080978 0.000000 11 H 1.086989 2.656916 3.818256 2.448990 1.827525 12 H 2.468406 1.827525 3.080978 4.084344 2.225914 13 H 4.186077 4.294124 2.448990 3.818256 4.518904 14 H 3.526868 3.808730 3.080978 4.084344 3.423002 15 H 2.743541 4.518904 4.084344 3.080978 2.600433 16 H 3.414731 5.049624 3.818256 2.448990 3.808730 11 12 13 14 15 11 H 0.000000 12 H 3.042024 0.000000 13 H 5.049624 3.808730 0.000000 14 H 4.518904 2.600433 1.827525 0.000000 15 H 3.808730 3.423002 3.042024 2.225914 0.000000 16 H 4.294124 4.518904 2.656916 3.042024 1.827525 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220138 1.103318 0.177008 2 6 0 0.000000 1.428457 -0.411759 3 6 0 1.220138 1.103318 0.177008 4 6 0 1.220138 -1.103318 0.177008 5 6 0 0.000000 -1.428457 -0.411759 6 6 0 -1.220138 -1.103318 0.177008 7 1 0 -2.147062 1.328458 -0.344211 8 1 0 0.000000 1.614941 -1.486842 9 1 0 0.000000 -1.614941 -1.486842 10 1 0 -1.300216 -1.112957 1.260862 11 1 0 -2.147062 -1.328458 -0.344211 12 1 0 -1.300216 1.112957 1.260862 13 1 0 2.147062 1.328458 -0.344211 14 1 0 1.300216 1.112957 1.260862 15 1 0 1.300216 -1.112957 1.260862 16 1 0 2.147062 -1.328458 -0.344211 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421886 3.5671161 2.2803262 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52546 -0.47615 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35435 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00840 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19107 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67153 0.70484 0.72810 Alpha virt. eigenvalues -- 0.78201 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89973 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98041 1.01385 1.09303 Alpha virt. eigenvalues -- 1.13657 1.21503 1.21870 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53108 1.53249 1.60700 1.64513 Alpha virt. eigenvalues -- 1.73584 1.78195 1.81253 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96339 2.01947 2.05461 2.05798 2.06408 Alpha virt. eigenvalues -- 2.07095 2.13700 2.17970 2.25902 2.25984 Alpha virt. eigenvalues -- 2.30130 2.31339 2.35459 2.50914 2.51908 Alpha virt. eigenvalues -- 2.56670 2.58139 2.76023 2.81149 2.85093 Alpha virt. eigenvalues -- 2.89333 4.11765 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092617 0.566544 -0.042818 -0.021190 -0.023315 0.107708 2 C 0.566544 4.723793 0.566544 -0.023315 -0.041569 -0.023315 3 C -0.042818 0.566544 5.092617 0.107708 -0.023315 -0.021190 4 C -0.021190 -0.023315 0.107708 5.092617 0.566544 -0.042818 5 C -0.023315 -0.041569 -0.023315 0.566544 4.723793 0.566544 6 C 0.107708 -0.023315 -0.021190 -0.042818 0.566544 5.092617 7 H 0.364835 -0.025869 0.005211 0.000207 0.000374 -0.007183 8 H -0.054237 0.377111 -0.054237 0.000339 -0.001128 0.000339 9 H 0.000339 -0.001128 0.000339 -0.054237 0.377111 -0.054237 10 H -0.013111 -0.001341 0.001182 -0.008936 -0.035404 0.370465 11 H -0.007183 0.000374 0.000207 0.005211 -0.025869 0.364835 12 H 0.370465 -0.035404 -0.008936 0.001182 -0.001341 -0.013111 13 H 0.005211 -0.025869 0.364835 -0.007183 0.000374 0.000207 14 H -0.008936 -0.035404 0.370465 -0.013111 -0.001341 0.001182 15 H 0.001182 -0.001341 -0.013111 0.370465 -0.035404 -0.008936 16 H 0.000207 0.000374 -0.007183 0.364835 -0.025869 0.005211 7 8 9 10 11 12 1 C 0.364835 -0.054237 0.000339 -0.013111 -0.007183 0.370465 2 C -0.025869 0.377111 -0.001128 -0.001341 0.000374 -0.035404 3 C 0.005211 -0.054237 0.000339 0.001182 0.000207 -0.008936 4 C 0.000207 0.000339 -0.054237 -0.008936 0.005211 0.001182 5 C 0.000374 -0.001128 0.377111 -0.035404 -0.025869 -0.001341 6 C -0.007183 0.000339 -0.054237 0.370465 0.364835 -0.013111 7 H 0.567530 -0.007039 0.000054 0.000861 -0.001471 -0.041537 8 H -0.007039 0.617640 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617640 0.005751 -0.007039 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575631 -0.041537 -0.003860 11 H -0.001471 0.000054 -0.007039 -0.041537 0.567530 0.000861 12 H -0.041537 0.005751 -0.000051 -0.003860 0.000861 0.575631 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000174 -0.000008 0.005001 15 H -0.000008 -0.000051 0.005751 0.005001 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008936 0.001182 0.000207 2 C -0.025869 -0.035404 -0.001341 0.000374 3 C 0.364835 0.370465 -0.013111 -0.007183 4 C -0.007183 -0.013111 0.370465 0.364835 5 C 0.000374 -0.001341 -0.035404 -0.025869 6 C 0.000207 0.001182 -0.008936 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007039 10 H -0.000008 -0.000174 0.005001 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005001 -0.000174 -0.000008 13 H 0.567530 -0.041537 0.000861 -0.001471 14 H -0.041537 0.575631 -0.003860 0.000861 15 H 0.000861 -0.003860 0.575631 -0.041537 16 H -0.001471 0.000861 -0.041537 0.567530 Mulliken atomic charges: 1 1 C -0.338319 2 C -0.020186 3 C -0.338319 4 C -0.338319 5 C -0.020186 6 C -0.338319 7 H 0.144298 8 H 0.117059 9 H 0.117059 10 H 0.145585 11 H 0.144298 12 H 0.145585 13 H 0.144298 14 H 0.145585 15 H 0.145585 16 H 0.144298 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048436 2 C 0.096873 3 C -0.048436 4 C -0.048436 5 C 0.096873 6 C -0.048436 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 605.5382 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5686 YY= -42.4844 ZZ= -35.6116 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3196 YY= -4.5962 ZZ= 2.2766 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2143 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5456 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5297 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.1243 YYYY= -436.1353 ZZZZ= -94.8291 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.4767 XXZZ= -70.2661 YYZZ= -79.0153 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251458332647D+02 E-N=-9.924390582631D+02 KE= 2.321693684679D+02 Symmetry A1 KE= 7.471329271577D+01 Symmetry A2 KE= 3.981796040151D+01 Symmetry B1 KE= 4.133575433827D+01 Symmetry B2 KE= 7.630236101235D+01 1|1|UNPC-CHWS-LAP29|FTS|RB3LYP|6-31G(d)|C6H10|MC608|22-Mar-2011|0||# o pt=(calcfc,ts) freq rb3lyp/6-31g(d) geom=connectivity||Boat TS B3LYP F reqOpt||0,1|C,-1.220137723,1.1033180808,0.1766742795|C,0.,1.4284571366 ,-0.4120924449|C,1.220137723,1.1033180808,0.1766742795|C,1.220137723,- 1.1033180808,0.1766742795|C,0.,-1.4284571366,-0.4120924449|C,-1.220137 723,-1.1033180808,0.1766742795|H,-2.1470619352,1.3284578755,-0.3445442 3|H,0.,1.6149414271,-1.4871755138|H,0.,-1.6149414271,-1.4871755138|H,- 1.3002164338,-1.1129567581,1.2605283859|H,-2.1470619352,-1.3284578755, -0.34454423|H,-1.3002164338,1.1129567581,1.2605283859|H,2.1470619352,1 .3284578755,-0.34454423|H,1.3002164338,1.1129567581,1.2605283859|H,1.3 002164338,-1.1129567581,1.2605283859|H,2.1470619352,-1.3284578755,-0.3 4454423||Version=IA32W-G09RevB.01|State=1-A1|HF=-234.5430931|RMSD=3.61 3e-009|RMSF=3.932e-006|Dipole=0.,0.,0.0241242|Quadrupole=1.7245328,-3. 417151,1.6926183,0.,0.,0.|PG=C02V [SGV(C2H2),X(C4H8)]||@ SUCCESS IS NEVER CERTAIN, FAILURE IS NEVER FINAL. Job cpu time: 0 days 0 hours 7 minutes 51.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 22 10:34:16 2011. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; --------------------- Boat TS B3LYP FreqOpt --------------------- Redundant internal coordinates taken from checkpoint file: H:\Chemistry\Year 3\Term 2\Labs\Computational\Module 3\Chair Boat TS\Boat_TS_B3LYP_OptFreq.chk Charge = 0 Multiplicity = 1 C,0,-1.220137723,1.1033180808,0.1766742795 C,0,0.,1.4284571366,-0.4120924449 C,0,1.220137723,1.1033180808,0.1766742795 C,0,1.220137723,-1.1033180808,0.1766742795 C,0,0.,-1.4284571366,-0.4120924449 C,0,-1.220137723,-1.1033180808,0.1766742795 H,0,-2.1470619352,1.3284578755,-0.34454423 H,0,0.,1.6149414271,-1.4871755138 H,0,0.,-1.6149414271,-1.4871755138 H,0,-1.3002164338,-1.1129567581,1.2605283859 H,0,-2.1470619352,-1.3284578755,-0.34454423 H,0,-1.3002164338,1.1129567581,1.2605283859 H,0,2.1470619352,1.3284578755,-0.34454423 H,0,1.3002164338,1.1129567581,1.2605283859 H,0,1.3002164338,-1.1129567581,1.2605283859 H,0,2.1470619352,-1.3284578755,-0.34454423 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2066 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0869 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2066 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0869 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.087 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3932 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0869 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4956 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7244 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.9392 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9538 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.5081 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.426 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2701 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1459 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.1459 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4956 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.7244 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.9392 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.9538 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.5081 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.426 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4956 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.5081 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.9538 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.9392 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.7244 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.426 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.2701 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1459 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1459 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4956 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.5081 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.9538 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.9392 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.7244 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.426 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -64.1903 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 94.2704 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -176.6668 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -18.2061 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) 34.0382 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) -167.5011 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 119.9847 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -124.8913 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 124.8913 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) -115.1239 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) -119.9847 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) 115.1239 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 64.1903 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) 176.6668 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) -34.0382 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) -94.2704 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) 18.2061 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) 167.5011 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) -119.9847 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) 124.8913 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) -124.8913 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) 115.1239 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) 119.9847 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) -115.1239 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) -64.1903 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) 94.2704 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) 34.0382 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) -167.5011 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) -176.6668 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) -18.2061 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) 64.1903 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) -34.0382 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) 176.6668 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) -94.2704 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) 167.5011 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) 18.2061 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 -1.220138 1.103318 0.176674 2 6 0 0.000000 1.428457 -0.412092 3 6 0 1.220138 1.103318 0.176674 4 6 0 1.220138 -1.103318 0.176674 5 6 0 0.000000 -1.428457 -0.412092 6 6 0 -1.220138 -1.103318 0.176674 7 1 0 -2.147062 1.328458 -0.344544 8 1 0 0.000000 1.614941 -1.487176 9 1 0 0.000000 -1.614941 -1.487176 10 1 0 -1.300216 -1.112957 1.260528 11 1 0 -2.147062 -1.328458 -0.344544 12 1 0 -1.300216 1.112957 1.260528 13 1 0 2.147062 1.328458 -0.344544 14 1 0 1.300216 1.112957 1.260528 15 1 0 1.300216 -1.112957 1.260528 16 1 0 2.147062 -1.328458 -0.344544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.440275 1.393233 0.000000 4 C 3.290013 2.871457 2.206636 0.000000 5 C 2.871457 2.856914 2.871457 1.393233 0.000000 6 C 2.206636 2.871457 3.290013 2.440275 1.393233 7 H 1.086989 2.150451 3.414731 4.186077 3.494999 8 H 2.125768 1.091137 2.125768 3.412633 3.227705 9 H 3.412633 3.227705 3.412633 2.125768 1.091137 10 H 2.468406 3.308626 3.526868 2.743541 2.141907 11 H 2.654127 3.494999 4.186077 3.414731 2.150451 12 H 1.086851 2.141907 2.743541 3.526868 3.308626 13 H 3.414731 2.150451 1.086989 2.654127 3.494999 14 H 2.743541 2.141907 1.086851 2.468406 3.308626 15 H 3.526868 3.308626 2.468406 1.086851 2.141907 16 H 4.186077 3.494999 2.654127 1.086989 2.150451 6 7 8 9 10 6 C 0.000000 7 H 2.654127 0.000000 8 H 3.412633 2.448990 0.000000 9 H 2.125768 3.818256 3.229883 0.000000 10 H 1.086851 3.042024 4.084344 3.080978 0.000000 11 H 1.086989 2.656916 3.818256 2.448990 1.827525 12 H 2.468406 1.827525 3.080978 4.084344 2.225914 13 H 4.186077 4.294124 2.448990 3.818256 4.518904 14 H 3.526868 3.808730 3.080978 4.084344 3.423002 15 H 2.743541 4.518904 4.084344 3.080978 2.600433 16 H 3.414731 5.049624 3.818256 2.448990 3.808730 11 12 13 14 15 11 H 0.000000 12 H 3.042024 0.000000 13 H 5.049624 3.808730 0.000000 14 H 4.518904 2.600433 1.827525 0.000000 15 H 3.808730 3.423002 3.042024 2.225914 0.000000 16 H 4.294124 4.518904 2.656916 3.042024 1.827525 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220138 1.103318 0.177008 2 6 0 0.000000 1.428457 -0.411759 3 6 0 1.220138 1.103318 0.177008 4 6 0 1.220138 -1.103318 0.177008 5 6 0 0.000000 -1.428457 -0.411759 6 6 0 -1.220138 -1.103318 0.177008 7 1 0 -2.147062 1.328458 -0.344211 8 1 0 0.000000 1.614941 -1.486842 9 1 0 0.000000 -1.614941 -1.486842 10 1 0 -1.300216 -1.112957 1.260862 11 1 0 -2.147062 -1.328458 -0.344211 12 1 0 -1.300216 1.112957 1.260862 13 1 0 2.147062 1.328458 -0.344211 14 1 0 1.300216 1.112957 1.260862 15 1 0 1.300216 -1.112957 1.260862 16 1 0 2.147062 -1.328458 -0.344211 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421886 3.5671161 2.2803262 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1458332647 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Initial guess read from the checkpoint file: H:\Chemistry\Year 3\Term 2\Labs\Computational\Module 3\Chair Boat TS\Boat_TS_B3LYP_OptFreq.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 (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) 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. Keep R1 ints in memory in canonical form, NReq=19751295. SCF Done: E(RB3LYP) = -234.543093071 A.U. after 1 cycles Convg = 0.7885D-09 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19461739. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4. 18 vectors produced by pass 0 Test12= 1.11D-14 5.56D-09 XBig12= 1.11D+02 8.40D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.11D-14 5.56D-09 XBig12= 3.45D+01 1.44D+00. 18 vectors produced by pass 2 Test12= 1.11D-14 5.56D-09 XBig12= 1.60D+00 2.73D-01. 18 vectors produced by pass 3 Test12= 1.11D-14 5.56D-09 XBig12= 1.53D-02 2.29D-02. 18 vectors produced by pass 4 Test12= 1.11D-14 5.56D-09 XBig12= 1.12D-04 1.61D-03. 18 vectors produced by pass 5 Test12= 1.11D-14 5.56D-09 XBig12= 4.59D-07 1.05D-04. 10 vectors produced by pass 6 Test12= 1.11D-14 5.56D-09 XBig12= 7.27D-10 4.35D-06. 3 vectors produced by pass 7 Test12= 1.11D-14 5.56D-09 XBig12= 1.24D-12 1.61D-07. 1 vectors produced by pass 8 Test12= 1.11D-14 5.56D-09 XBig12= 1.99D-15 9.46D-09. Inverted reduced A of dimension 122 with in-core refinement. Isotropic polarizability for W= 0.000000 69.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A2) (A1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52546 -0.47615 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35435 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00840 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19107 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67153 0.70484 0.72810 Alpha virt. eigenvalues -- 0.78201 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89973 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98041 1.01385 1.09303 Alpha virt. eigenvalues -- 1.13657 1.21503 1.21870 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53108 1.53249 1.60700 1.64513 Alpha virt. eigenvalues -- 1.73584 1.78195 1.81253 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96339 2.01947 2.05461 2.05798 2.06408 Alpha virt. eigenvalues -- 2.07095 2.13700 2.17970 2.25902 2.25984 Alpha virt. eigenvalues -- 2.30130 2.31339 2.35459 2.50914 2.51908 Alpha virt. eigenvalues -- 2.56670 2.58139 2.76023 2.81149 2.85093 Alpha virt. eigenvalues -- 2.89333 4.11765 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092617 0.566544 -0.042818 -0.021190 -0.023315 0.107708 2 C 0.566544 4.723793 0.566544 -0.023315 -0.041569 -0.023315 3 C -0.042818 0.566544 5.092617 0.107708 -0.023315 -0.021190 4 C -0.021190 -0.023315 0.107708 5.092617 0.566544 -0.042818 5 C -0.023315 -0.041569 -0.023315 0.566544 4.723793 0.566544 6 C 0.107708 -0.023315 -0.021190 -0.042818 0.566544 5.092617 7 H 0.364835 -0.025869 0.005211 0.000207 0.000374 -0.007183 8 H -0.054237 0.377111 -0.054237 0.000339 -0.001128 0.000339 9 H 0.000339 -0.001128 0.000339 -0.054237 0.377111 -0.054237 10 H -0.013111 -0.001341 0.001182 -0.008936 -0.035404 0.370465 11 H -0.007183 0.000374 0.000207 0.005211 -0.025869 0.364835 12 H 0.370465 -0.035404 -0.008936 0.001182 -0.001341 -0.013111 13 H 0.005211 -0.025869 0.364835 -0.007183 0.000374 0.000207 14 H -0.008936 -0.035404 0.370465 -0.013111 -0.001341 0.001182 15 H 0.001182 -0.001341 -0.013111 0.370465 -0.035404 -0.008936 16 H 0.000207 0.000374 -0.007183 0.364835 -0.025869 0.005211 7 8 9 10 11 12 1 C 0.364835 -0.054237 0.000339 -0.013111 -0.007183 0.370465 2 C -0.025869 0.377111 -0.001128 -0.001341 0.000374 -0.035404 3 C 0.005211 -0.054237 0.000339 0.001182 0.000207 -0.008936 4 C 0.000207 0.000339 -0.054237 -0.008936 0.005211 0.001182 5 C 0.000374 -0.001128 0.377111 -0.035404 -0.025869 -0.001341 6 C -0.007183 0.000339 -0.054237 0.370465 0.364835 -0.013111 7 H 0.567530 -0.007039 0.000054 0.000861 -0.001471 -0.041537 8 H -0.007039 0.617640 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617640 0.005751 -0.007039 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575631 -0.041537 -0.003860 11 H -0.001471 0.000054 -0.007039 -0.041537 0.567530 0.000861 12 H -0.041537 0.005751 -0.000051 -0.003860 0.000861 0.575631 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000174 -0.000008 0.005001 15 H -0.000008 -0.000051 0.005751 0.005001 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008936 0.001182 0.000207 2 C -0.025869 -0.035404 -0.001341 0.000374 3 C 0.364835 0.370465 -0.013111 -0.007183 4 C -0.007183 -0.013111 0.370465 0.364835 5 C 0.000374 -0.001341 -0.035404 -0.025869 6 C 0.000207 0.001182 -0.008936 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007039 10 H -0.000008 -0.000174 0.005001 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005001 -0.000174 -0.000008 13 H 0.567530 -0.041537 0.000861 -0.001471 14 H -0.041537 0.575631 -0.003860 0.000861 15 H 0.000861 -0.003860 0.575631 -0.041537 16 H -0.001471 0.000861 -0.041537 0.567530 Mulliken atomic charges: 1 1 C -0.338319 2 C -0.020186 3 C -0.338319 4 C -0.338319 5 C -0.020186 6 C -0.338319 7 H 0.144298 8 H 0.117059 9 H 0.117059 10 H 0.145585 11 H 0.144298 12 H 0.145585 13 H 0.144298 14 H 0.145585 15 H 0.145585 16 H 0.144298 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048436 2 C 0.096873 3 C -0.048436 4 C -0.048436 5 C 0.096873 6 C -0.048436 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.081456 2 C -0.122097 3 C 0.081456 4 C 0.081456 5 C -0.122097 6 C 0.081456 7 H -0.008568 8 H 0.004152 9 H 0.004152 10 H -0.013915 11 H -0.008568 12 H -0.013915 13 H -0.008568 14 H -0.013915 15 H -0.013915 16 H -0.008568 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.058973 2 C -0.117945 3 C 0.058973 4 C 0.058973 5 C -0.117945 6 C 0.058973 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 605.5382 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5686 YY= -42.4844 ZZ= -35.6116 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3196 YY= -4.5962 ZZ= 2.2766 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2143 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5456 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5297 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.1243 YYYY= -436.1353 ZZZZ= -94.8291 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.4767 XXZZ= -70.2661 YYZZ= -79.0153 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251458332647D+02 E-N=-9.924390586017D+02 KE= 2.321693686502D+02 Symmetry A1 KE= 7.471329279262D+01 Symmetry A2 KE= 3.981796041348D+01 Symmetry B1 KE= 4.133575436482D+01 Symmetry B2 KE= 7.630236107926D+01 Exact polarizability: 80.965 0.000 72.802 0.000 0.000 55.245 Approx polarizability: 140.154 0.000 124.886 0.000 0.000 81.667 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 --- -530.3620 -8.4100 0.0003 0.0004 0.0008 15.4577 Low frequencies --- 17.6141 135.6103 261.6998 ****** 1 imaginary frequencies (negative Signs) ****** 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 B1 A2 A1 Frequencies -- -530.3620 135.5545 261.6998 Red. masses -- 9.1577 2.2437 6.7701 Frc consts -- 1.5177 0.0243 0.2732 IR Inten -- 0.3356 0.0000 0.2875 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.43 -0.01 0.04 -0.01 0.16 -0.01 0.35 0.01 2 6 -0.06 0.00 0.00 -0.04 0.00 0.00 0.00 0.14 -0.03 3 6 0.03 -0.43 0.01 0.04 0.01 -0.16 0.01 0.35 0.01 4 6 0.03 0.43 0.01 -0.04 0.01 0.16 0.01 -0.35 0.01 5 6 -0.06 0.00 0.00 0.04 0.00 0.00 0.00 -0.14 -0.03 6 6 0.03 -0.43 -0.01 -0.04 -0.01 -0.16 -0.01 -0.35 0.01 7 1 -0.01 0.20 -0.02 -0.04 0.04 0.33 -0.02 0.28 0.01 8 1 -0.02 0.00 0.00 -0.19 0.00 0.00 0.00 0.20 -0.01 9 1 -0.02 0.00 0.00 0.19 0.00 0.00 0.00 -0.20 -0.01 10 1 0.03 0.15 -0.02 -0.22 -0.11 -0.17 0.02 -0.14 0.01 11 1 -0.01 -0.20 -0.02 0.04 0.04 -0.33 -0.02 -0.28 0.01 12 1 0.03 -0.15 -0.02 0.22 -0.11 0.17 0.02 0.14 0.01 13 1 -0.01 -0.20 0.02 -0.04 -0.04 -0.33 0.02 0.28 0.01 14 1 0.03 0.15 0.02 0.22 0.11 -0.17 -0.02 0.14 0.01 15 1 0.03 -0.15 0.02 -0.22 0.11 0.17 -0.02 -0.14 0.01 16 1 -0.01 0.20 0.02 0.04 -0.04 0.33 0.02 -0.28 0.01 4 5 6 A2 B2 B2 Frequencies -- 339.3040 384.8871 401.5906 Red. masses -- 4.4914 2.0935 1.7250 Frc consts -- 0.3047 0.1827 0.1639 IR Inten -- 0.0000 6.2892 1.9969 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.21 -0.05 0.00 0.07 0.09 -0.09 0.01 -0.03 2 6 0.13 0.00 0.00 0.00 -0.15 -0.01 0.00 -0.03 0.12 3 6 0.16 0.21 0.05 0.00 0.07 0.09 0.09 0.01 -0.03 4 6 -0.16 0.21 -0.05 0.00 0.07 -0.09 -0.09 0.01 0.03 5 6 -0.13 0.00 0.00 0.00 -0.15 0.01 0.00 -0.03 -0.12 6 6 -0.16 -0.21 0.05 0.00 0.07 -0.09 0.09 0.01 0.03 7 1 0.15 -0.24 -0.04 0.00 0.02 0.08 0.04 -0.02 -0.28 8 1 0.17 0.00 0.00 0.00 -0.53 -0.08 0.00 -0.11 0.10 9 1 -0.17 0.00 0.00 0.00 -0.53 0.08 0.00 -0.11 -0.10 10 1 -0.16 -0.21 0.05 -0.05 0.25 -0.09 0.37 0.08 0.05 11 1 -0.15 -0.24 0.04 0.00 0.02 -0.08 -0.04 -0.02 0.28 12 1 0.16 -0.21 -0.05 0.05 0.25 0.09 -0.37 0.08 -0.05 13 1 0.15 0.24 0.04 0.00 0.02 0.08 -0.04 -0.02 -0.28 14 1 0.16 0.21 0.05 -0.05 0.25 0.09 0.37 0.08 -0.05 15 1 -0.16 0.21 -0.05 0.05 0.25 -0.09 -0.37 0.08 0.05 16 1 -0.15 0.24 -0.04 0.00 0.02 -0.08 0.04 -0.02 0.28 7 8 9 A1 A1 A1 Frequencies -- 403.9632 437.1300 747.4719 Red. masses -- 2.0927 1.8402 1.4066 Frc consts -- 0.2012 0.2072 0.4630 IR Inten -- 0.1505 0.0655 0.0134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.05 0.09 -0.03 0.02 0.03 0.00 0.01 2 6 0.00 0.16 0.12 0.00 0.11 -0.08 0.00 0.13 0.00 3 6 0.04 -0.04 -0.05 -0.09 -0.03 0.02 -0.03 0.00 0.01 4 6 0.04 0.04 -0.05 -0.09 0.03 0.02 -0.03 0.00 0.01 5 6 0.00 -0.16 0.12 0.00 -0.11 -0.08 0.00 -0.13 0.00 6 6 -0.04 0.04 -0.05 0.09 0.03 0.02 0.03 0.00 0.01 7 1 0.02 0.07 -0.12 -0.03 0.01 0.25 0.02 -0.38 -0.13 8 1 0.00 0.49 0.17 0.00 0.30 -0.05 0.00 -0.23 -0.06 9 1 0.00 -0.49 0.17 0.00 -0.30 -0.05 0.00 0.23 -0.06 10 1 -0.19 0.17 -0.06 0.32 0.11 0.04 -0.08 -0.22 0.01 11 1 0.02 -0.07 -0.12 -0.03 -0.01 0.25 0.02 0.38 -0.13 12 1 -0.19 -0.17 -0.06 0.32 -0.11 0.04 -0.08 0.22 0.01 13 1 -0.02 0.07 -0.12 0.03 0.01 0.25 -0.02 -0.38 -0.13 14 1 0.19 -0.17 -0.06 -0.32 -0.11 0.04 0.08 0.22 0.01 15 1 0.19 0.17 -0.06 -0.32 0.11 0.04 0.08 -0.22 0.01 16 1 -0.02 -0.07 -0.12 0.03 -0.01 0.25 -0.02 0.38 -0.13 10 11 12 B2 B1 B1 Frequencies -- 769.4252 783.1756 831.6858 Red. masses -- 1.4513 1.1065 1.0965 Frc consts -- 0.5062 0.3999 0.4469 IR Inten -- 39.6887 1.6996 23.3341 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.02 -0.01 -0.02 -0.04 0.03 0.00 -0.02 2 6 0.00 0.13 0.01 -0.01 0.00 0.00 -0.05 0.00 0.00 3 6 -0.03 -0.03 0.02 -0.01 0.02 0.04 0.03 0.00 0.02 4 6 0.03 -0.03 -0.02 -0.01 -0.02 0.04 0.03 0.00 0.02 5 6 0.00 0.13 -0.01 -0.01 0.00 0.00 -0.05 0.00 0.00 6 6 -0.03 -0.03 -0.02 -0.01 0.02 -0.04 0.03 0.00 -0.02 7 1 -0.01 -0.39 -0.06 -0.07 0.28 0.19 -0.06 -0.38 -0.02 8 1 0.00 -0.35 -0.08 0.06 0.00 0.00 -0.07 0.00 0.00 9 1 0.00 -0.35 0.08 0.06 0.00 0.00 -0.07 0.00 0.00 10 1 0.03 0.14 -0.02 0.19 0.30 -0.03 0.05 0.30 -0.02 11 1 0.01 -0.39 0.06 -0.07 -0.28 0.19 -0.06 0.38 -0.02 12 1 -0.03 0.14 0.02 0.19 -0.30 -0.03 0.05 -0.30 -0.02 13 1 0.01 -0.39 -0.06 -0.07 -0.28 -0.19 -0.06 0.38 0.02 14 1 0.03 0.14 0.02 0.19 0.30 0.03 0.05 0.30 0.02 15 1 -0.03 0.14 -0.02 0.19 -0.30 0.03 0.05 -0.30 0.02 16 1 -0.01 -0.39 0.06 -0.07 0.28 -0.19 -0.06 -0.38 0.02 13 14 15 A2 A2 A1 Frequencies -- 864.8995 960.6708 981.8992 Red. masses -- 1.1888 1.0636 1.2357 Frc consts -- 0.5239 0.5783 0.7019 IR Inten -- 0.0000 0.0000 2.4285 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.06 0.01 -0.01 0.03 -0.02 -0.04 -0.01 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.08 0.01 3 6 0.02 0.00 -0.06 0.01 0.01 -0.03 0.02 -0.04 -0.01 4 6 -0.02 0.00 0.06 -0.01 0.01 0.03 0.02 0.04 -0.01 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.08 0.01 6 6 -0.02 0.00 -0.06 -0.01 -0.01 -0.03 -0.02 0.04 -0.01 7 1 0.08 -0.30 -0.17 0.17 0.20 -0.16 0.02 0.35 0.07 8 1 -0.11 0.00 0.00 -0.22 0.00 0.00 0.00 -0.27 -0.06 9 1 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.27 -0.06 10 1 0.16 0.29 -0.04 0.28 -0.22 -0.01 0.02 -0.28 0.00 11 1 -0.08 -0.30 0.17 -0.17 0.20 0.16 0.02 -0.35 0.07 12 1 -0.16 0.29 0.04 -0.28 -0.22 0.01 0.02 0.28 0.00 13 1 0.08 0.30 0.17 0.17 -0.20 0.16 -0.02 0.35 0.07 14 1 -0.16 -0.29 -0.04 -0.28 0.22 -0.01 -0.02 0.28 0.00 15 1 0.16 -0.29 0.04 0.28 0.22 0.01 -0.02 -0.28 0.00 16 1 -0.08 0.30 -0.17 -0.17 -0.20 -0.16 -0.02 -0.35 0.07 16 17 18 B1 B2 A2 Frequencies -- 989.3995 1013.0462 1020.1662 Red. masses -- 1.0831 1.3884 1.2413 Frc consts -- 0.6247 0.8395 0.7612 IR Inten -- 0.0930 0.2425 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.03 -0.04 0.07 0.01 -0.01 -0.07 0.00 2 6 0.00 0.00 0.00 0.00 -0.05 -0.04 -0.01 0.00 0.00 3 6 0.02 0.01 -0.03 0.04 0.07 0.01 -0.01 0.07 0.00 4 6 0.02 -0.01 -0.03 -0.04 0.07 -0.01 0.01 0.07 0.00 5 6 0.00 0.00 0.00 0.00 -0.05 0.04 0.01 0.00 0.00 6 6 0.02 0.01 0.03 0.04 0.07 -0.01 0.01 -0.07 0.00 7 1 0.17 0.16 -0.16 -0.15 -0.37 0.03 0.07 0.33 0.03 8 1 -0.27 0.00 0.00 0.00 0.20 0.01 -0.01 0.00 0.00 9 1 -0.27 0.00 0.00 0.00 0.20 -0.01 0.01 0.00 0.00 10 1 -0.27 0.24 0.01 0.01 -0.25 -0.01 -0.01 0.36 -0.01 11 1 0.17 -0.16 -0.16 0.15 -0.37 -0.03 -0.07 0.33 -0.03 12 1 -0.27 -0.24 0.01 -0.01 -0.25 0.01 0.01 0.36 0.01 13 1 0.17 -0.16 0.16 0.15 -0.37 0.03 0.07 -0.33 -0.03 14 1 -0.27 0.24 -0.01 0.01 -0.25 0.01 0.01 -0.36 -0.01 15 1 -0.27 -0.24 -0.01 -0.01 -0.25 -0.01 -0.01 -0.36 0.01 16 1 0.17 0.16 0.16 -0.15 -0.37 -0.03 -0.07 -0.33 0.03 19 20 21 A1 B2 A1 Frequencies -- 1037.4136 1040.7508 1080.0368 Red. masses -- 1.4364 1.4135 1.3459 Frc consts -- 0.9108 0.9020 0.9250 IR Inten -- 0.1735 42.6372 0.0339 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.01 0.02 0.08 0.01 0.03 -0.08 -0.01 0.01 2 6 0.00 -0.05 0.00 0.00 -0.06 -0.01 0.00 -0.03 -0.05 3 6 -0.09 -0.01 0.02 -0.08 0.01 0.03 0.08 -0.01 0.01 4 6 -0.09 0.01 0.02 0.08 0.01 -0.03 0.08 0.01 0.01 5 6 0.00 0.05 0.00 0.00 -0.06 0.01 0.00 0.03 -0.05 6 6 0.09 0.01 0.02 -0.08 0.01 -0.03 -0.08 0.01 0.01 7 1 0.25 0.11 -0.21 0.18 -0.13 -0.20 -0.16 -0.13 0.10 8 1 0.00 0.34 0.07 0.00 0.45 0.09 0.00 0.43 0.03 9 1 0.00 -0.34 0.07 0.00 0.45 -0.09 0.00 -0.43 0.03 10 1 -0.08 -0.24 0.00 0.07 0.20 -0.01 0.03 -0.31 0.03 11 1 0.25 -0.11 -0.21 -0.18 -0.13 0.20 -0.16 0.13 0.10 12 1 -0.08 0.24 0.00 -0.07 0.20 0.01 0.03 0.31 0.03 13 1 -0.25 0.11 -0.21 -0.18 -0.13 -0.20 0.16 -0.13 0.10 14 1 0.08 0.24 0.00 0.07 0.20 0.01 -0.03 0.31 0.03 15 1 0.08 -0.24 0.00 -0.07 0.20 -0.01 -0.03 -0.31 0.03 16 1 -0.25 -0.11 -0.21 0.18 -0.13 0.20 0.16 0.13 0.10 22 23 24 B2 B1 B2 Frequencies -- 1081.2971 1284.8452 1286.6865 Red. masses -- 1.3312 1.3792 2.1733 Frc consts -- 0.9170 1.3415 2.1199 IR Inten -- 7.2338 0.8669 0.2277 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 0.00 -0.04 0.01 0.05 0.04 0.03 -0.09 2 6 0.00 0.00 0.01 0.09 0.00 0.00 0.00 -0.05 0.17 3 6 -0.08 0.04 0.00 -0.04 -0.01 -0.05 -0.04 0.03 -0.09 4 6 0.08 0.04 0.00 -0.04 0.01 -0.05 0.04 0.03 0.09 5 6 0.00 0.00 -0.01 0.09 0.00 0.00 0.00 -0.05 -0.17 6 6 -0.08 0.04 0.00 -0.04 -0.01 0.05 -0.04 0.03 0.09 7 1 0.18 0.06 -0.16 -0.07 -0.06 0.06 -0.02 -0.12 -0.02 8 1 0.00 -0.28 -0.03 0.56 0.00 0.00 0.00 -0.06 0.18 9 1 0.00 -0.28 0.03 0.56 0.00 0.00 0.00 -0.06 -0.18 10 1 0.09 -0.37 0.02 -0.21 0.18 0.04 -0.43 0.04 0.07 11 1 -0.18 0.06 0.16 -0.07 0.06 0.06 0.02 -0.12 0.02 12 1 -0.09 -0.37 -0.02 -0.21 -0.18 0.04 0.43 0.04 -0.07 13 1 -0.18 0.06 -0.16 -0.07 0.06 -0.06 0.02 -0.12 -0.02 14 1 0.09 -0.37 -0.02 -0.21 0.18 -0.04 -0.43 0.04 -0.07 15 1 -0.09 -0.37 0.02 -0.21 -0.18 -0.04 0.43 0.04 0.07 16 1 0.18 0.06 0.16 -0.07 -0.06 -0.06 -0.02 -0.12 0.02 25 26 27 A1 A2 B1 Frequencies -- 1293.9510 1305.2587 1447.7164 Red. masses -- 2.0195 1.2586 1.3209 Frc consts -- 1.9922 1.2634 1.6311 IR Inten -- 0.5667 0.0000 4.0004 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.09 -0.04 -0.02 0.05 -0.01 0.01 -0.03 2 6 0.00 -0.04 0.17 0.05 0.00 0.00 0.11 0.00 0.00 3 6 -0.02 0.02 -0.09 -0.04 0.02 -0.05 -0.01 -0.01 0.03 4 6 -0.02 -0.02 -0.09 0.04 0.02 0.05 -0.01 0.01 0.03 5 6 0.00 0.04 0.17 -0.05 0.00 0.00 0.11 0.00 0.00 6 6 0.02 -0.02 -0.09 0.04 -0.02 -0.05 -0.01 -0.01 -0.03 7 1 -0.04 -0.09 0.01 -0.03 0.01 0.05 -0.20 -0.06 0.27 8 1 0.00 -0.03 0.17 0.63 0.00 0.00 -0.41 0.00 0.00 9 1 0.00 0.03 0.17 -0.63 0.00 0.00 -0.41 0.00 0.00 10 1 0.41 -0.16 -0.06 0.19 -0.04 -0.05 -0.20 -0.02 -0.03 11 1 -0.04 0.09 0.01 0.03 0.01 -0.05 -0.20 0.06 0.27 12 1 0.41 0.16 -0.06 -0.19 -0.04 0.05 -0.20 0.02 -0.03 13 1 0.04 -0.09 0.01 -0.03 -0.01 -0.05 -0.20 0.06 -0.27 14 1 -0.41 0.16 -0.06 -0.19 0.04 -0.05 -0.20 -0.02 0.03 15 1 -0.41 -0.16 -0.06 0.19 0.04 0.05 -0.20 0.02 0.03 16 1 0.04 0.09 0.01 0.03 -0.01 0.05 -0.20 -0.06 -0.27 28 29 30 A2 B2 A1 Frequencies -- 1460.1354 1542.4919 1556.7184 Red. masses -- 1.1880 1.3407 1.2923 Frc consts -- 1.4923 1.8794 1.8452 IR Inten -- 0.0000 0.3410 5.4704 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.07 0.01 -0.04 -0.06 -0.01 0.04 2 6 0.08 0.00 0.00 0.00 -0.02 0.04 0.00 0.02 -0.03 3 6 0.01 0.01 0.02 -0.07 0.01 -0.04 0.06 -0.01 0.04 4 6 -0.01 0.01 -0.02 0.07 0.01 0.04 0.06 0.01 0.04 5 6 -0.08 0.00 0.00 0.00 -0.02 -0.04 0.00 -0.02 -0.03 6 6 -0.01 -0.01 0.02 -0.07 0.01 0.04 -0.06 0.01 0.04 7 1 -0.19 -0.03 0.31 -0.16 -0.03 0.34 0.16 0.02 -0.33 8 1 -0.24 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 9 1 0.24 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 10 1 0.28 0.05 0.03 0.31 0.05 0.07 0.31 0.07 0.06 11 1 0.19 -0.03 -0.31 0.16 -0.03 -0.34 0.16 -0.02 -0.33 12 1 -0.28 0.05 -0.03 -0.31 0.05 -0.07 0.31 -0.07 0.06 13 1 -0.19 0.03 -0.31 0.16 -0.03 0.34 -0.16 0.02 -0.33 14 1 -0.28 -0.05 0.03 0.31 0.05 -0.07 -0.31 -0.07 0.06 15 1 0.28 -0.05 -0.03 -0.31 0.05 0.07 -0.31 0.07 0.06 16 1 0.19 0.03 0.31 -0.16 -0.03 -0.34 -0.16 -0.02 -0.33 31 32 33 B1 A2 B2 Frequencies -- 1575.2134 1639.2728 3134.9665 Red. masses -- 1.8792 3.4706 1.0843 Frc consts -- 2.7473 5.4949 6.2788 IR Inten -- 0.2023 0.0000 8.5658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 0.03 0.14 0.02 -0.04 -0.01 0.00 0.00 2 6 0.14 0.00 0.00 -0.26 0.00 0.00 0.00 -0.01 0.06 3 6 -0.09 -0.01 -0.03 0.14 -0.02 0.04 0.01 0.00 0.00 4 6 -0.09 0.01 -0.03 -0.14 -0.02 -0.04 -0.01 0.00 0.00 5 6 0.14 0.00 0.00 0.26 0.00 0.00 0.00 -0.01 -0.06 6 6 -0.09 -0.01 0.03 -0.14 0.02 0.04 0.01 0.00 0.00 7 1 0.05 -0.05 -0.26 0.01 0.01 0.20 0.10 -0.02 0.06 8 1 -0.27 0.00 0.00 0.35 0.00 0.00 0.00 0.12 -0.67 9 1 -0.27 0.00 0.00 -0.35 0.00 0.00 0.00 0.12 0.67 10 1 0.33 0.09 0.06 0.29 0.02 0.09 0.00 0.00 0.03 11 1 0.05 0.05 -0.26 -0.01 0.01 -0.20 -0.10 -0.02 -0.06 12 1 0.33 -0.09 0.06 -0.29 0.02 -0.09 0.00 0.00 -0.03 13 1 0.05 0.05 0.26 0.01 -0.01 -0.20 -0.10 -0.02 0.06 14 1 0.33 0.09 -0.06 -0.29 -0.02 0.09 0.00 0.00 -0.03 15 1 0.33 -0.09 -0.06 0.29 -0.02 -0.09 0.00 0.00 0.03 16 1 0.05 -0.05 0.26 -0.01 -0.01 0.20 0.10 -0.02 -0.06 34 35 36 A1 A2 B2 Frequencies -- 3138.1716 3147.7983 3151.7733 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2990 6.1780 6.2128 IR Inten -- 33.3440 0.0000 10.7345 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.03 0.00 0.02 0.03 0.00 -0.02 2 6 0.00 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 0.00 0.00 -0.03 0.00 -0.02 -0.03 0.00 -0.02 4 6 -0.01 0.00 0.00 0.03 0.00 0.02 0.03 0.00 0.02 5 6 0.00 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 6 6 0.01 0.00 0.00 0.03 0.00 -0.02 -0.03 0.00 0.02 7 1 -0.09 0.02 -0.05 0.26 -0.06 0.16 -0.25 0.06 -0.15 8 1 0.00 -0.12 0.68 0.00 0.00 0.00 0.00 0.02 -0.12 9 1 0.00 0.12 0.68 0.00 0.00 0.00 0.00 0.02 0.12 10 1 0.00 0.00 0.01 -0.02 0.00 0.39 0.02 -0.01 -0.39 11 1 -0.09 -0.02 -0.05 -0.26 -0.06 -0.16 0.25 0.06 0.15 12 1 0.00 0.00 0.01 0.02 0.00 -0.39 -0.02 -0.01 0.39 13 1 0.09 0.02 -0.05 0.26 0.06 -0.16 0.25 0.06 -0.15 14 1 0.00 0.00 0.01 0.02 0.00 0.39 0.02 -0.01 0.39 15 1 0.00 0.00 0.01 -0.02 0.00 -0.39 -0.02 -0.01 -0.39 16 1 0.09 -0.02 -0.05 -0.26 0.06 0.16 -0.25 0.06 0.15 37 38 39 B1 A1 A2 Frequencies -- 3157.2705 3162.9007 3226.1225 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1977 6.2456 6.8469 IR Inten -- 31.5560 5.2515 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.02 -0.03 0.00 0.02 0.03 -0.01 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.03 0.01 0.02 0.03 0.00 0.02 0.03 0.01 -0.04 4 6 0.03 -0.01 0.02 0.03 0.00 0.02 -0.03 0.01 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.03 0.01 -0.02 -0.03 0.00 0.02 -0.03 -0.01 -0.04 7 1 -0.29 0.07 -0.17 0.28 -0.06 0.17 -0.33 0.08 -0.19 8 1 0.00 0.00 0.00 0.00 -0.02 0.10 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.02 0.10 0.00 0.00 0.00 10 1 -0.02 0.00 0.37 0.02 -0.01 -0.36 -0.03 0.00 0.31 11 1 -0.29 -0.07 -0.17 0.28 0.06 0.17 0.33 0.08 0.19 12 1 -0.02 0.00 0.37 0.02 0.01 -0.36 0.03 0.00 -0.31 13 1 -0.29 -0.07 0.17 -0.28 -0.06 0.17 -0.33 -0.08 0.19 14 1 -0.02 0.00 -0.37 -0.02 0.01 -0.36 0.03 0.00 0.31 15 1 -0.02 0.00 -0.37 -0.02 -0.01 -0.36 -0.03 0.00 -0.31 16 1 -0.29 0.07 0.17 -0.28 0.06 0.17 0.33 -0.08 -0.19 40 41 42 B2 B1 A1 Frequencies -- 3227.2171 3237.4374 3241.2122 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8457 6.8843 6.8972 IR Inten -- 1.2063 14.5802 48.4626 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.04 -0.02 0.01 -0.04 0.02 -0.01 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.03 -0.01 0.04 -0.02 -0.01 0.04 -0.02 -0.01 0.04 4 6 0.03 -0.01 -0.04 -0.02 0.01 0.04 -0.02 0.01 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.03 -0.01 -0.04 -0.02 -0.01 -0.04 0.02 0.01 0.04 7 1 -0.33 0.07 -0.18 0.31 -0.07 0.17 -0.30 0.07 -0.17 8 1 0.00 0.02 -0.11 0.00 0.00 0.00 0.00 0.02 -0.10 9 1 0.00 0.02 0.11 0.00 0.00 0.00 0.00 -0.02 -0.10 10 1 -0.03 0.00 0.31 -0.03 0.00 0.34 0.03 0.00 -0.34 11 1 0.33 0.07 0.18 0.31 0.07 0.17 -0.30 -0.07 -0.17 12 1 0.03 0.00 -0.31 -0.03 0.00 0.34 0.03 0.00 -0.34 13 1 0.33 0.07 -0.18 0.31 0.07 -0.17 0.30 0.07 -0.17 14 1 -0.03 0.00 -0.31 -0.03 0.00 -0.34 -0.03 0.00 -0.34 15 1 0.03 0.00 0.31 -0.03 0.00 -0.34 -0.03 0.00 -0.34 16 1 -0.33 0.07 0.18 0.31 -0.07 -0.17 0.30 -0.07 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 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 -- 406.27298 505.93846 791.43992 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21319 0.17119 0.10944 Rotational constants (GHZ): 4.44219 3.56712 2.28033 1 imaginary frequencies ignored. Zero-point vibrational energy 369542.2 (Joules/Mol) 88.32270 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.03 376.53 488.18 553.77 577.80 (Kelvin) 581.21 628.93 1075.44 1107.03 1126.81 1196.61 1244.40 1382.19 1412.73 1423.52 1457.55 1467.79 1492.60 1497.41 1553.93 1555.74 1848.60 1851.25 1861.70 1877.97 2082.94 2100.81 2219.30 2239.77 2266.38 2358.54 4510.51 4515.12 4528.97 4534.69 4542.60 4550.70 4641.66 4643.24 4657.94 4663.38 Zero-point correction= 0.140751 (Hartree/Particle) Thermal correction to Energy= 0.147086 Thermal correction to Enthalpy= 0.148030 Thermal correction to Gibbs Free Energy= 0.111996 Sum of electronic and zero-point Energies= -234.402342 Sum of electronic and thermal Energies= -234.396008 Sum of electronic and thermal Enthalpies= -234.395063 Sum of electronic and thermal Free Energies= -234.431097 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.298 24.518 75.839 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.212 Vibrational 90.520 18.557 11.498 Vibration 1 0.613 1.918 2.866 Vibration 2 0.669 1.743 1.650 Vibration 3 0.719 1.597 1.215 Vibration 4 0.754 1.502 1.020 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.462 0.948 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.305880D-51 -51.514449 -118.616402 Total V=0 0.168446D+14 13.226462 30.455053 Vib (Bot) 0.144967D-63 -63.838730 -146.994107 Vib (Bot) 1 0.150180D+01 0.176612 0.406665 Vib (Bot) 2 0.741571D+00 -0.129847 -0.298985 Vib (Bot) 3 0.547493D+00 -0.261621 -0.602405 Vib (Bot) 4 0.468151D+00 -0.329614 -0.758964 Vib (Bot) 5 0.443309D+00 -0.353294 -0.813489 Vib (Bot) 6 0.439936D+00 -0.356611 -0.821127 Vib (Bot) 7 0.396370D+00 -0.401899 -0.925406 Vib (V=0) 0.798327D+01 0.902181 2.077349 Vib (V=0) 1 0.208285D+01 0.318657 0.733736 Vib (V=0) 2 0.139439D+01 0.144383 0.332455 Vib (V=0) 3 0.124145D+01 0.093929 0.216281 Vib (V=0) 4 0.118496D+01 0.073702 0.169706 Vib (V=0) 5 0.116822D+01 0.067526 0.155484 Vib (V=0) 6 0.116599D+01 0.066695 0.153571 Vib (V=0) 7 0.113805D+01 0.056162 0.129317 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.721910D+05 4.858483 11.187071 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000997 0.000004263 0.000001708 2 6 0.000000000 0.000007118 -0.000007351 3 6 0.000000997 0.000004263 0.000001708 4 6 0.000000997 -0.000004263 0.000001708 5 6 0.000000000 -0.000007118 -0.000007351 6 6 -0.000000997 -0.000004263 0.000001708 7 1 0.000006024 -0.000000194 0.000002891 8 1 0.000000000 -0.000001505 0.000008493 9 1 0.000000000 0.000001505 0.000008493 10 1 0.000000539 -0.000001468 -0.000005170 11 1 0.000006024 0.000000194 0.000002891 12 1 0.000000539 0.000001468 -0.000005170 13 1 -0.000006024 -0.000000194 0.000002891 14 1 -0.000000539 0.000001468 -0.000005170 15 1 -0.000000539 -0.000001468 -0.000005170 16 1 -0.000006024 0.000000194 0.000002891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008493 RMS 0.000003931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008626 RMS 0.000002932 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03655 0.00233 0.00719 0.00820 0.01311 Eigenvalues --- 0.01481 0.02386 0.02474 0.02989 0.03104 Eigenvalues --- 0.03792 0.03889 0.04163 0.04843 0.05283 Eigenvalues --- 0.05328 0.05484 0.05492 0.05598 0.05862 Eigenvalues --- 0.06505 0.06971 0.07567 0.10574 0.10823 Eigenvalues --- 0.12097 0.13133 0.17792 0.34705 0.34948 Eigenvalues --- 0.35540 0.35676 0.35874 0.36079 0.36100 Eigenvalues --- 0.36142 0.36165 0.36386 0.37920 0.43334 Eigenvalues --- 0.43573 0.51523 Eigenvectors required to have negative eigenvalues: R2 R7 D41 D21 D34 1 0.57599 -0.57599 0.11797 -0.11797 0.11797 D6 D38 D18 D5 D33 1 -0.11797 0.11570 -0.11570 -0.11570 0.11570 Angle between quadratic step and forces= 66.80 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.22D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R2 4.16994 0.00001 0.00000 0.00029 0.00029 4.17022 R3 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R4 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R5 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R6 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R7 4.16994 0.00001 0.00000 0.00029 0.00029 4.17022 R8 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R9 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R10 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R11 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R12 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R13 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R14 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R15 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R16 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 A1 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A2 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A3 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A4 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A5 1.57966 0.00000 0.00000 -0.00003 -0.00003 1.57963 A6 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A7 2.13402 0.00000 0.00000 0.00000 0.00000 2.13401 A8 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A9 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A10 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A11 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A12 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A13 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A14 1.57966 0.00000 0.00000 -0.00003 -0.00003 1.57963 A15 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A16 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A17 1.57966 0.00000 0.00000 -0.00003 -0.00003 1.57963 A18 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A19 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A20 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A21 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A22 2.13402 0.00000 0.00000 0.00000 0.00000 2.13401 A23 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A24 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A25 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A26 1.57966 0.00000 0.00000 -0.00003 -0.00003 1.57963 A27 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A28 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A29 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A30 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 D1 -1.12033 0.00000 0.00000 -0.00005 -0.00005 -1.12038 D2 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D3 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D4 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 D5 0.59408 0.00000 0.00000 -0.00009 -0.00009 0.59399 D6 -2.92345 0.00000 0.00000 -0.00002 -0.00002 -2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D9 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D10 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D11 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D16 1.12033 0.00000 0.00000 0.00005 0.00005 1.12038 D17 3.08342 0.00000 0.00000 0.00003 0.00003 3.08345 D18 -0.59408 0.00000 0.00000 0.00009 0.00009 -0.59399 D19 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D20 0.31776 0.00000 0.00000 -0.00004 -0.00004 0.31772 D21 2.92345 0.00000 0.00000 0.00002 0.00002 2.92347 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09413 D24 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D25 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D26 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D31 -1.12033 0.00000 0.00000 -0.00005 -0.00005 -1.12038 D32 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D33 0.59408 0.00000 0.00000 -0.00009 -0.00009 0.59399 D34 -2.92345 0.00000 0.00000 -0.00002 -0.00002 -2.92347 D35 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D36 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 D37 1.12033 0.00000 0.00000 0.00005 0.00005 1.12038 D38 -0.59408 0.00000 0.00000 0.00009 0.00009 -0.59399 D39 3.08342 0.00000 0.00000 0.00003 0.00003 3.08345 D40 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D41 2.92345 0.00000 0.00000 0.00002 0.00002 2.92347 D42 0.31776 0.00000 0.00000 -0.00004 -0.00004 0.31772 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000143 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-2.601645D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2066 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2066 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0869 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4956 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7244 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9392 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9538 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5081 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.426 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2701 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1459 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1459 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4956 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7244 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9392 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9538 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5081 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.426 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4956 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5081 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9538 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9392 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7244 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.426 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2701 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1459 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1459 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4956 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5081 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9538 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9392 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7244 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.426 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -64.1903 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 94.2704 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -176.6668 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -18.2061 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 34.0382 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) -167.5011 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 119.9847 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -124.8913 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 124.8913 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -115.1239 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -119.9847 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 115.1239 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 64.1903 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) 176.6668 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) -34.0382 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -94.2704 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) 18.2061 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) 167.5011 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -119.9847 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 124.8913 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -124.8913 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 115.1239 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 119.9847 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -115.1239 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -64.1903 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) 94.2704 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) 34.0382 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) -167.5011 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) -176.6668 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) -18.2061 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 64.1903 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) -34.0382 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) 176.6668 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) -94.2704 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) 167.5011 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) 18.2061 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP29|Freq|RB3LYP|6-31G(d)|C6H10|MC608|22-Mar-2011|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq||Bo at TS B3LYP FreqOpt||0,1|C,-1.220137723,1.1033180808,0.1766742795|C,0. ,1.4284571366,-0.4120924449|C,1.220137723,1.1033180808,0.1766742795|C, 1.220137723,-1.1033180808,0.1766742795|C,0.,-1.4284571366,-0.412092444 9|C,-1.220137723,-1.1033180808,0.1766742795|H,-2.1470619352,1.32845787 55,-0.34454423|H,0.,1.6149414271,-1.4871755138|H,0.,-1.6149414271,-1.4 871755138|H,-1.3002164338,-1.1129567581,1.2605283859|H,-2.1470619352,- 1.3284578755,-0.34454423|H,-1.3002164338,1.1129567581,1.2605283859|H,2 .1470619352,1.3284578755,-0.34454423|H,1.3002164338,1.1129567581,1.260 5283859|H,1.3002164338,-1.1129567581,1.2605283859|H,2.1470619352,-1.32 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Job cpu time: 0 days 0 hours 6 minutes 8.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 22 10:40:24 2011.