Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6688. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational\boat_TS_6-31Gopt.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- boat_TS_6-31Gopt ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.69183 1.00422 1.06997 C -0.37162 0.18249 1.38987 C -0.37162 -1.16148 1.07009 C -0.37162 -1.16148 -1.07009 C -0.37162 0.18249 -1.38987 C 0.69183 1.00422 -1.06997 H 0.63077 2.05645 1.2759 H -1.32455 0.65046 1.56749 H -1.32455 0.65046 -1.56749 H 1.6863 0.59888 -1.09587 H 0.63077 2.05645 -1.2759 H 1.6863 0.59888 1.09587 H -1.24136 -1.75671 1.27644 H 0.55732 -1.70041 1.09621 H 0.55732 -1.70041 -1.09621 H -1.24136 -1.75671 -1.27644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1399 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1402 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3892 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6446 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8565 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0553 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3815 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6911 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6722 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4581 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4614 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3838 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6513 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8432 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0778 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3931 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6826 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3838 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3931 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0778 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8432 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6513 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6826 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6722 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4614 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4581 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3892 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3815 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0553 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8565 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6446 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6911 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7586 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8684 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 175.9981 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.3711 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4171 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9559 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1315 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3717 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3717 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.4968 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1315 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.4968 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7559 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0229 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.426 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8704 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.3966 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9477 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1202 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3865 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3865 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4934 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1202 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4934 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7559 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8704 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.426 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9477 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0229 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.3966 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7586 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4171 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -175.9981 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8684 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9559 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.3711 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 0.691834 1.004218 1.069968 2 6 0 -0.371623 0.182487 1.389871 3 6 0 -0.371623 -1.161484 1.070093 4 6 0 -0.371623 -1.161484 -1.070093 5 6 0 -0.371623 0.182487 -1.389871 6 6 0 0.691834 1.004218 -1.069968 7 1 0 0.630766 2.056447 1.275900 8 1 0 -1.324550 0.650462 1.567487 9 1 0 -1.324550 0.650462 -1.567487 10 1 0 1.686301 0.598883 -1.095867 11 1 0 0.630766 2.056447 -1.275900 12 1 0 1.686301 0.598883 1.095867 13 1 0 -1.241365 -1.756708 1.276439 14 1 0 0.557317 -1.700408 1.096211 15 1 0 0.557317 -1.700408 -1.096211 16 1 0 -1.241365 -1.756708 -1.276439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381491 0.000000 3 C 2.412717 1.381491 0.000000 4 C 3.225068 2.803155 2.140186 0.000000 5 C 2.803031 2.779742 2.803155 1.381491 0.000000 6 C 2.139935 2.803031 3.225068 2.412717 1.381491 7 H 1.073930 2.128262 3.376718 4.106525 3.409229 8 H 2.106768 1.076392 2.106804 3.338870 3.142139 9 H 3.338729 3.142139 3.338870 2.106804 1.076392 10 H 2.417457 3.253817 3.467755 2.708248 2.120112 11 H 2.571772 3.409229 4.106525 3.376718 2.128262 12 H 1.074213 2.120112 2.708248 3.467755 3.253817 13 H 3.376773 2.128332 1.073928 2.572345 3.409712 14 H 2.708096 2.120014 1.074267 2.417900 3.254048 15 H 3.467769 3.254048 2.417900 1.074267 2.120014 16 H 4.106774 3.409712 2.572345 1.073928 2.128332 6 7 8 9 10 6 C 0.000000 7 H 2.571772 0.000000 8 H 3.338729 2.425918 0.000000 9 H 2.106768 3.726246 3.134975 0.000000 10 H 1.074213 2.977234 4.020117 3.048001 0.000000 11 H 1.073930 2.551800 3.726246 2.425918 1.808607 12 H 2.417457 1.808607 3.048001 4.020117 2.191733 13 H 4.106774 4.247944 2.426128 3.726836 4.443858 14 H 3.467769 3.761867 3.047969 4.020361 3.371431 15 H 2.708096 4.443677 4.020361 3.047969 2.561512 16 H 3.376773 4.955751 3.726836 2.426128 3.762000 11 12 13 14 15 11 H 0.000000 12 H 2.977234 0.000000 13 H 4.955751 3.762000 0.000000 14 H 4.443677 2.561512 1.808565 0.000000 15 H 3.761867 3.371431 2.977901 2.192422 0.000000 16 H 4.247944 4.443858 2.552879 2.977901 1.808565 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691834 -1.004218 1.069968 2 6 0 0.371623 -0.182487 1.389871 3 6 0 0.371623 1.161484 1.070093 4 6 0 0.371623 1.161484 -1.070093 5 6 0 0.371623 -0.182487 -1.389871 6 6 0 -0.691834 -1.004218 -1.069968 7 1 0 -0.630766 -2.056447 1.275900 8 1 0 1.324550 -0.650462 1.567487 9 1 0 1.324550 -0.650462 -1.567487 10 1 0 -1.686301 -0.598883 -1.095867 11 1 0 -0.630766 -2.056447 -1.275900 12 1 0 -1.686301 -0.598883 1.095867 13 1 0 1.241365 1.756708 1.276439 14 1 0 -0.557317 1.700408 1.096211 15 1 0 -0.557317 1.700408 -1.096211 16 1 0 1.241365 1.756708 -1.276439 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349827 3.7583710 2.3801118 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8274067554 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.92D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540472784 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0087 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=27978206. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 9.12D-02 1.18D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 1.48D-02 4.43D-02. 24 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 1.84D-04 2.47D-03. 24 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 1.39D-06 2.21D-04. 24 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 4.49D-09 9.54D-06. 24 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 4.83D-12 3.27D-07. 7 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 4.73D-15 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 151 with 27 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.17905 -10.17905 -10.17904 -10.17904 -10.16595 Alpha occ. eigenvalues -- -10.16593 -0.80357 -0.75959 -0.69096 -0.63893 Alpha occ. eigenvalues -- -0.56784 -0.52635 -0.48258 -0.45115 -0.43954 Alpha occ. eigenvalues -- -0.39941 -0.38162 -0.37377 -0.35302 -0.34426 Alpha occ. eigenvalues -- -0.33463 -0.23460 -0.20692 Alpha virt. eigenvalues -- 0.00096 0.02219 0.09752 0.11803 0.13197 Alpha virt. eigenvalues -- 0.14515 0.14696 0.17901 0.18950 0.19803 Alpha virt. eigenvalues -- 0.20297 0.23935 0.24203 0.26938 0.33063 Alpha virt. eigenvalues -- 0.36952 0.41458 0.48179 0.50550 0.54230 Alpha virt. eigenvalues -- 0.55705 0.55980 0.57932 0.61238 0.62066 Alpha virt. eigenvalues -- 0.64044 0.64994 0.67848 0.72204 0.74157 Alpha virt. eigenvalues -- 0.78735 0.80557 0.84663 0.86287 0.88310 Alpha virt. eigenvalues -- 0.88545 0.89227 0.90479 0.91760 0.93642 Alpha virt. eigenvalues -- 0.95247 0.96987 0.99365 1.02549 1.13156 Alpha virt. eigenvalues -- 1.15341 1.22142 1.24552 1.29281 1.42461 Alpha virt. eigenvalues -- 1.52171 1.55514 1.56337 1.63376 1.66376 Alpha virt. eigenvalues -- 1.73484 1.77618 1.82353 1.86826 1.91882 Alpha virt. eigenvalues -- 1.97191 2.03268 2.05896 2.07529 2.10062 Alpha virt. eigenvalues -- 2.10202 2.17877 2.19778 2.27046 2.27200 Alpha virt. eigenvalues -- 2.32436 2.33680 2.38858 2.52115 2.53130 Alpha virt. eigenvalues -- 2.59518 2.60998 2.77418 2.82974 2.87280 Alpha virt. eigenvalues -- 2.92555 4.14222 4.27745 4.31843 4.40359 Alpha virt. eigenvalues -- 4.43178 4.54717 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096561 0.575857 -0.041903 -0.025128 -0.029069 0.108847 2 C 0.575857 4.717985 0.575903 -0.029058 -0.050050 -0.029069 3 C -0.041903 0.575903 5.096516 0.108770 -0.029058 -0.025128 4 C -0.025128 -0.029058 0.108770 5.096516 0.575903 -0.041903 5 C -0.029069 -0.050050 -0.029058 0.575903 4.717985 0.575857 6 C 0.108847 -0.029069 -0.025128 -0.041903 0.575857 5.096561 7 H 0.366583 -0.025943 0.005719 0.000257 0.000408 -0.008866 8 H -0.056206 0.380605 -0.056212 0.000435 -0.001401 0.000436 9 H 0.000436 -0.001401 0.000435 -0.056212 0.380605 -0.056206 10 H -0.014705 -0.001679 0.001410 -0.009743 -0.035272 0.372694 11 H -0.008866 0.000408 0.000257 0.005719 -0.025943 0.366583 12 H 0.372694 -0.035272 -0.009743 0.001410 -0.001679 -0.014705 13 H 0.005719 -0.025943 0.366575 -0.008859 0.000407 0.000257 14 H -0.009744 -0.035287 0.372688 -0.014680 -0.001679 0.001410 15 H 0.001410 -0.001679 -0.014680 0.372688 -0.035287 -0.009744 16 H 0.000257 0.000407 -0.008859 0.366575 -0.025943 0.005719 7 8 9 10 11 12 1 C 0.366583 -0.056206 0.000436 -0.014705 -0.008866 0.372694 2 C -0.025943 0.380605 -0.001401 -0.001679 0.000408 -0.035272 3 C 0.005719 -0.056212 0.000435 0.001410 0.000257 -0.009743 4 C 0.000257 0.000435 -0.056212 -0.009743 0.005719 0.001410 5 C 0.000408 -0.001401 0.380605 -0.035272 -0.025943 -0.001679 6 C -0.008866 0.000436 -0.056206 0.372694 0.366583 -0.014705 7 H 0.567287 -0.007522 0.000077 0.001115 -0.002169 -0.042040 8 H -0.007522 0.619669 -0.000457 -0.000072 0.000077 0.006185 9 H 0.000077 -0.000457 0.619669 0.006185 -0.007522 -0.000072 10 H 0.001115 -0.000072 0.006185 0.574872 -0.042040 -0.005142 11 H -0.002169 0.000077 -0.007522 -0.042040 0.567287 0.001115 12 H -0.042040 0.006185 -0.000072 -0.005142 0.001115 0.574872 13 H -0.000240 -0.007518 0.000077 -0.000011 -0.000002 -0.000054 14 H -0.000053 0.006185 -0.000072 -0.000226 -0.000011 0.005329 15 H -0.000011 -0.000072 0.006185 0.005329 -0.000053 -0.000226 16 H -0.000002 0.000077 -0.007518 -0.000054 -0.000240 -0.000011 13 14 15 16 1 C 0.005719 -0.009744 0.001410 0.000257 2 C -0.025943 -0.035287 -0.001679 0.000407 3 C 0.366575 0.372688 -0.014680 -0.008859 4 C -0.008859 -0.014680 0.372688 0.366575 5 C 0.000407 -0.001679 -0.035287 -0.025943 6 C 0.000257 0.001410 -0.009744 0.005719 7 H -0.000240 -0.000053 -0.000011 -0.000002 8 H -0.007518 0.006185 -0.000072 0.000077 9 H 0.000077 -0.000072 0.006185 -0.007518 10 H -0.000011 -0.000226 0.005329 -0.000054 11 H -0.000002 -0.000011 -0.000053 -0.000240 12 H -0.000054 0.005329 -0.000226 -0.000011 13 H 0.567302 -0.042047 0.001113 -0.002162 14 H -0.042047 0.574900 -0.005133 0.001113 15 H 0.001113 -0.005133 0.574900 -0.042047 16 H -0.002162 0.001113 -0.042047 0.567302 Mulliken charges: 1 1 C -0.342743 2 C -0.015784 3 C -0.342690 4 C -0.342690 5 C -0.015784 6 C -0.342743 7 H 0.145398 8 H 0.115791 9 H 0.115791 10 H 0.147338 11 H 0.145398 12 H 0.147338 13 H 0.145384 14 H 0.147307 15 H 0.147307 16 H 0.145384 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050007 2 C 0.100007 3 C -0.050000 4 C -0.050000 5 C 0.100007 6 C -0.050007 APT charges: 1 1 C -0.861230 2 C -0.425371 3 C -0.861431 4 C -0.861431 5 C -0.425371 6 C -0.861230 7 H 0.496142 8 H 0.400168 9 H 0.400168 10 H 0.377717 11 H 0.496142 12 H 0.377717 13 H 0.496259 14 H 0.377745 15 H 0.377745 16 H 0.496259 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012629 2 C -0.025202 3 C 0.012573 4 C 0.012573 5 C -0.025202 6 C 0.012629 Electronic spatial extent (au): = 585.5667 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0511 Y= 0.0244 Z= 0.0000 Tot= 0.0566 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4858 YY= -35.5240 ZZ= -42.6468 XY= -0.0249 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3998 YY= 2.3615 ZZ= -4.7613 XY= -0.0249 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0106 YYY= -1.6020 ZZZ= 0.0000 XYY= 0.3948 XXY= 1.4093 XXZ= 0.0000 XZZ= 1.9478 YZZ= -0.9520 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -137.2058 YYYY= -270.6094 ZZZZ= -413.3903 XXXY= -43.9560 XXXZ= 0.0000 YYYX= -42.3571 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.6927 XXZZ= -83.3716 YYZZ= -108.0328 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -15.9575 N-N= 2.288274067554D+02 E-N=-1.000074277898D+03 KE= 2.325248404784D+02 Symmetry A' KE= 1.161676565690D+02 Symmetry A" KE= 1.163571839094D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 90.154 21.236 122.981 0.000 0.000 117.757 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 -0.000145589 0.002398411 -0.002469568 2 6 0.001990275 -0.000956011 0.009679095 3 6 -0.001917774 -0.001372410 -0.002625343 4 6 -0.001917774 -0.001372410 0.002625343 5 6 0.001990275 -0.000956011 -0.009679095 6 6 -0.000145589 0.002398411 0.002469568 7 1 0.000230374 0.009081806 0.002878396 8 1 -0.009172215 0.004484526 0.000961353 9 1 -0.009172215 0.004484526 -0.000961353 10 1 0.008509648 -0.003025809 -0.000723774 11 1 0.000230374 0.009081806 -0.002878396 12 1 0.008509648 -0.003025809 0.000723774 13 1 -0.007053960 -0.005726455 0.002865014 14 1 0.007559242 -0.004884057 0.000755699 15 1 0.007559242 -0.004884057 -0.000755699 16 1 -0.007053960 -0.005726455 -0.002865014 ------------------------------------------------------------------- Cartesian Forces: Max 0.009679095 RMS 0.004887433 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012889426 RMS 0.004347716 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03729 0.00245 0.00765 0.00924 0.01293 Eigenvalues --- 0.01474 0.02533 0.02668 0.03206 0.03329 Eigenvalues --- 0.03982 0.04144 0.04423 0.05101 0.05433 Eigenvalues --- 0.05571 0.05597 0.05679 0.05891 0.06206 Eigenvalues --- 0.07215 0.07273 0.08438 0.10980 0.11033 Eigenvalues --- 0.12231 0.13602 0.18821 0.37734 0.37988 Eigenvalues --- 0.38211 0.38340 0.38593 0.38816 0.38876 Eigenvalues --- 0.38878 0.38887 0.39100 0.40940 0.46114 Eigenvalues --- 0.46415 0.54976 Eigenvectors required to have negative eigenvalues: R7 R2 D21 D34 D41 1 -0.56762 0.56493 0.12101 -0.12101 -0.12072 D6 D18 D33 D38 D5 1 0.12072 0.11921 -0.11921 -0.11817 0.11817 RFO step: Lambda0=2.029590754D-07 Lambda=-4.85756491D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02815145 RMS(Int)= 0.00011350 Iteration 2 RMS(Cart)= 0.00010337 RMS(Int)= 0.00003592 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003592 ClnCor: largest displacement from symmetrization is 1.29D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61064 0.01288 0.00000 0.02270 0.02270 2.63334 R2 4.04389 0.00645 0.00000 0.08598 0.08598 4.12987 R3 2.02943 0.00944 0.00000 0.02370 0.02370 2.05314 R4 2.02997 0.00904 0.00000 0.02295 0.02295 2.05292 R5 2.61064 0.01289 0.00000 0.02227 0.02227 2.63291 R6 2.03409 0.01023 0.00000 0.02636 0.02636 2.06044 R7 4.04437 0.00632 0.00000 0.08821 0.08821 4.13257 R8 2.02943 0.00944 0.00000 0.02371 0.02371 2.05314 R9 2.03007 0.00900 0.00000 0.02284 0.02284 2.05291 R10 2.61064 0.01289 0.00000 0.02227 0.02227 2.63291 R11 2.03007 0.00900 0.00000 0.02284 0.02284 2.05291 R12 2.02943 0.00944 0.00000 0.02371 0.02371 2.05314 R13 2.61064 0.01288 0.00000 0.02270 0.02270 2.63334 R14 2.03409 0.01023 0.00000 0.02636 0.02636 2.06044 R15 2.02997 0.00904 0.00000 0.02295 0.02295 2.05292 R16 2.02943 0.00944 0.00000 0.02370 0.02370 2.05314 A1 1.80448 0.00058 0.00000 0.00547 0.00540 1.80988 A2 2.08819 -0.00013 0.00000 -0.00019 -0.00030 2.08790 A3 2.07444 -0.00009 0.00000 -0.00045 -0.00045 2.07399 A4 1.76375 0.00090 0.00000 0.01489 0.01489 1.77863 A5 1.59491 -0.00048 0.00000 -0.00886 -0.00883 1.58608 A6 2.00174 -0.00033 0.00000 -0.00575 -0.00572 1.99601 A7 2.12358 0.00033 0.00000 0.00673 0.00670 2.13028 A8 2.05003 -0.00031 0.00000 -0.00495 -0.00496 2.04507 A9 2.05009 -0.00034 0.00000 -0.00514 -0.00515 2.04494 A10 1.80439 0.00060 0.00000 0.00507 0.00500 1.80939 A11 2.08831 -0.00014 0.00000 -0.00021 -0.00031 2.08800 A12 2.07421 -0.00008 0.00000 0.00007 0.00007 2.07428 A13 1.76414 0.00088 0.00000 0.01436 0.01436 1.77850 A14 1.59511 -0.00046 0.00000 -0.00919 -0.00916 1.58595 A15 2.00159 -0.00033 0.00000 -0.00560 -0.00557 1.99602 A16 1.80439 0.00060 0.00000 0.00507 0.00500 1.80939 A17 1.59511 -0.00046 0.00000 -0.00919 -0.00916 1.58595 A18 1.76414 0.00088 0.00000 0.01436 0.01436 1.77850 A19 2.07421 -0.00008 0.00000 0.00007 0.00007 2.07428 A20 2.08831 -0.00014 0.00000 -0.00021 -0.00031 2.08800 A21 2.00159 -0.00033 0.00000 -0.00560 -0.00557 1.99602 A22 2.12358 0.00033 0.00000 0.00673 0.00670 2.13028 A23 2.05009 -0.00034 0.00000 -0.00514 -0.00515 2.04494 A24 2.05003 -0.00031 0.00000 -0.00495 -0.00496 2.04507 A25 1.80448 0.00058 0.00000 0.00547 0.00540 1.80988 A26 1.59491 -0.00048 0.00000 -0.00886 -0.00883 1.58608 A27 1.76375 0.00090 0.00000 0.01489 0.01489 1.77863 A28 2.07444 -0.00009 0.00000 -0.00045 -0.00045 2.07399 A29 2.08819 -0.00013 0.00000 -0.00019 -0.00030 2.08790 A30 2.00174 -0.00033 0.00000 -0.00575 -0.00572 1.99601 D1 1.13025 -0.00142 0.00000 -0.01466 -0.01468 1.11558 D2 -1.63831 -0.00036 0.00000 -0.00334 -0.00334 -1.64165 D3 3.07175 0.00004 0.00000 0.00764 0.00762 3.07936 D4 0.30318 0.00111 0.00000 0.01897 0.01895 0.32214 D5 -0.60069 -0.00117 0.00000 -0.00725 -0.00724 -0.60793 D6 2.91393 -0.00011 0.00000 0.00408 0.00409 2.91802 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09669 0.00014 0.00000 0.00213 0.00215 -2.09454 D9 2.17070 0.00047 0.00000 0.00826 0.00834 2.17904 D10 -2.17070 -0.00047 0.00000 -0.00826 -0.00834 -2.17904 D11 2.01580 -0.00033 0.00000 -0.00613 -0.00619 2.00961 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09669 -0.00014 0.00000 -0.00213 -0.00215 2.09454 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01580 0.00033 0.00000 0.00613 0.00619 -2.00961 D16 -1.13020 0.00141 0.00000 0.01486 0.01487 -1.11533 D17 -3.07218 -0.00004 0.00000 -0.00649 -0.00648 -3.07865 D18 0.60085 0.00119 0.00000 0.00699 0.00698 0.60783 D19 1.63835 0.00035 0.00000 0.00357 0.00357 1.64192 D20 -0.30363 -0.00110 0.00000 -0.01778 -0.01777 -0.32140 D21 -2.91379 0.00014 0.00000 -0.00430 -0.00431 -2.91810 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09649 -0.00012 0.00000 -0.00174 -0.00177 2.09473 D24 -2.17095 -0.00046 0.00000 -0.00786 -0.00794 -2.17889 D25 2.17095 0.00046 0.00000 0.00786 0.00794 2.17889 D26 -2.01574 0.00034 0.00000 0.00611 0.00617 -2.00957 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09649 0.00012 0.00000 0.00174 0.00177 -2.09473 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01574 -0.00034 0.00000 -0.00611 -0.00617 2.00957 D31 1.13020 -0.00141 0.00000 -0.01486 -0.01487 1.11533 D32 -1.63835 -0.00035 0.00000 -0.00357 -0.00357 -1.64192 D33 -0.60085 -0.00119 0.00000 -0.00699 -0.00698 -0.60783 D34 2.91379 -0.00014 0.00000 0.00430 0.00431 2.91810 D35 3.07218 0.00004 0.00000 0.00649 0.00648 3.07865 D36 0.30363 0.00110 0.00000 0.01778 0.01777 0.32140 D37 -1.13025 0.00142 0.00000 0.01466 0.01468 -1.11558 D38 0.60069 0.00117 0.00000 0.00725 0.00724 0.60793 D39 -3.07175 -0.00004 0.00000 -0.00764 -0.00762 -3.07936 D40 1.63831 0.00036 0.00000 0.00334 0.00334 1.64165 D41 -2.91393 0.00011 0.00000 -0.00408 -0.00409 -2.91802 D42 -0.30318 -0.00111 0.00000 -0.01897 -0.01895 -0.32214 Item Value Threshold Converged? Maximum Force 0.012889 0.000450 NO RMS Force 0.004348 0.000300 NO Maximum Displacement 0.077553 0.001800 NO RMS Displacement 0.028157 0.001200 NO Predicted change in Energy=-2.495984D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696035 1.016333 1.092717 2 6 0 -0.369898 0.181626 1.422715 3 6 0 -0.378455 -1.172155 1.093432 4 6 0 -0.378455 -1.172155 -1.093432 5 6 0 -0.369898 0.181626 -1.422715 6 6 0 0.696035 1.016333 -1.092717 7 1 0 0.636435 2.077752 1.316904 8 1 0 -1.334530 0.655161 1.607355 9 1 0 -1.334530 0.655161 -1.607355 10 1 0 1.703680 0.610686 -1.109316 11 1 0 0.636435 2.077752 -1.316904 12 1 0 1.703680 0.610686 1.109316 13 1 0 -1.254822 -1.773992 1.317479 14 1 0 0.558613 -1.721514 1.109891 15 1 0 0.558613 -1.721514 -1.109891 16 1 0 -1.254822 -1.773992 -1.317479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393502 0.000000 3 C 2.438033 1.393278 0.000000 4 C 3.274638 2.857235 2.186864 0.000000 5 C 2.856632 2.845431 2.857235 1.393278 0.000000 6 C 2.185433 2.856632 3.274638 2.438033 1.393502 7 H 1.086473 2.149232 3.412013 4.171524 3.480448 8 H 2.125674 1.090340 2.125389 3.398148 3.214976 9 H 3.397650 3.214976 3.398148 2.125389 1.090340 10 H 2.455370 3.300757 3.516519 2.741179 2.140569 11 H 2.633711 3.480448 4.171524 3.412013 2.149232 12 H 1.086357 2.140569 2.741179 3.516519 3.300757 13 H 3.412078 2.149095 1.086474 2.634904 3.480833 14 H 2.741347 2.140545 1.086354 2.456527 3.301238 15 H 3.516557 3.301238 2.456527 1.086354 2.140545 16 H 4.171427 3.480833 2.634904 1.086474 2.149095 6 7 8 9 10 6 C 0.000000 7 H 2.633711 0.000000 8 H 3.397650 2.448026 0.000000 9 H 2.125674 3.802599 3.214709 0.000000 10 H 1.086357 3.029494 4.075904 3.079081 0.000000 11 H 1.086473 2.633808 3.802599 2.448026 1.826030 12 H 2.455370 1.826030 3.079081 4.075904 2.218631 13 H 4.171427 4.291013 2.447686 3.802866 4.508742 14 H 3.516557 3.805697 3.078968 4.076273 3.416901 15 H 2.741347 4.508860 4.076273 3.078968 2.598141 16 H 3.412078 5.035153 3.802866 2.447686 3.805622 11 12 13 14 15 11 H 0.000000 12 H 3.029494 0.000000 13 H 5.035153 3.805622 0.000000 14 H 4.508860 2.598141 1.826033 0.000000 15 H 3.805697 3.416901 3.030417 2.219783 0.000000 16 H 4.291013 4.508742 2.634957 3.030417 1.826033 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177107 -1.219035 1.092717 2 6 0 0.411850 0.000013 1.422715 3 6 0 -0.177107 1.218998 1.093432 4 6 0 -0.177107 1.218998 -1.093432 5 6 0 0.411850 0.000013 -1.422715 6 6 0 -0.177107 -1.219035 -1.092717 7 1 0 0.344182 -2.145546 1.316904 8 1 0 1.486443 0.000079 1.607355 9 1 0 1.486443 0.000079 -1.607355 10 1 0 -1.260390 -1.298998 -1.109316 11 1 0 0.344182 -2.145546 -1.316904 12 1 0 -1.260390 -1.298998 1.109316 13 1 0 0.344318 2.145467 1.317479 14 1 0 -1.260375 1.299143 1.109891 15 1 0 -1.260375 1.299143 -1.109891 16 1 0 0.344318 2.145467 -1.317479 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4489864 3.6098192 2.2994432 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.7096510982 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.09D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational\boat_TS_6-31Gopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974072 0.000000 0.000000 -0.226238 Ang= -26.15 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543055741 A.U. after 11 cycles NFock= 11 Conv=0.90D-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 -0.000234975 0.000118559 0.000300952 2 6 0.000430922 -0.000241392 0.000712041 3 6 -0.000239779 0.000117140 0.000462090 4 6 -0.000239779 0.000117140 -0.000462090 5 6 0.000430922 -0.000241392 -0.000712041 6 6 -0.000234975 0.000118559 -0.000300952 7 1 0.000067450 0.000390354 0.000259168 8 1 -0.000465189 0.000241987 0.000001313 9 1 -0.000465189 0.000241987 -0.000001313 10 1 0.000380531 -0.000113841 -0.000055598 11 1 0.000067450 0.000390354 -0.000259168 12 1 0.000380531 -0.000113841 0.000055598 13 1 -0.000270248 -0.000289257 0.000250074 14 1 0.000331288 -0.000223550 0.000003513 15 1 0.000331288 -0.000223550 -0.000003513 16 1 -0.000270248 -0.000289257 -0.000250074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000712041 RMS 0.000305126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001062506 RMS 0.000247214 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03732 0.00245 0.00765 0.00898 0.01293 Eigenvalues --- 0.01476 0.02533 0.02667 0.03207 0.03329 Eigenvalues --- 0.03982 0.04143 0.04422 0.05101 0.05433 Eigenvalues --- 0.05571 0.05575 0.05679 0.05888 0.06206 Eigenvalues --- 0.07094 0.07272 0.08251 0.10979 0.11032 Eigenvalues --- 0.12230 0.13600 0.18801 0.37734 0.37854 Eigenvalues --- 0.38211 0.38340 0.38593 0.38816 0.38838 Eigenvalues --- 0.38878 0.38887 0.38890 0.40940 0.46109 Eigenvalues --- 0.46413 0.54733 Eigenvectors required to have negative eigenvalues: R7 R2 D21 D34 D41 1 -0.57111 0.56359 0.12113 -0.12113 -0.12072 D6 D33 D18 D38 D5 1 0.12072 -0.11941 0.11941 -0.11814 0.11814 RFO step: Lambda0=2.145912943D-07 Lambda=-6.45686377D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00582894 RMS(Int)= 0.00001171 Iteration 2 RMS(Cart)= 0.00001211 RMS(Int)= 0.00000622 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000622 ClnCor: largest displacement from symmetrization is 1.53D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63334 0.00049 0.00000 -0.00039 -0.00039 2.63295 R2 4.12987 0.00098 0.00000 0.03438 0.03438 4.16425 R3 2.05314 0.00043 0.00000 0.00105 0.00105 2.05419 R4 2.05292 0.00040 0.00000 0.00100 0.00100 2.05391 R5 2.63291 0.00047 0.00000 0.00013 0.00013 2.63304 R6 2.06044 0.00052 0.00000 0.00155 0.00155 2.06199 R7 4.13257 0.00106 0.00000 0.03111 0.03111 4.16369 R8 2.05314 0.00043 0.00000 0.00105 0.00105 2.05419 R9 2.05291 0.00040 0.00000 0.00101 0.00101 2.05392 R10 2.63291 0.00047 0.00000 0.00013 0.00013 2.63304 R11 2.05291 0.00040 0.00000 0.00101 0.00101 2.05392 R12 2.05314 0.00043 0.00000 0.00105 0.00105 2.05419 R13 2.63334 0.00049 0.00000 -0.00039 -0.00039 2.63295 R14 2.06044 0.00052 0.00000 0.00155 0.00155 2.06199 R15 2.05292 0.00040 0.00000 0.00100 0.00100 2.05391 R16 2.05314 0.00043 0.00000 0.00105 0.00105 2.05419 A1 1.80988 0.00007 0.00000 -0.00324 -0.00324 1.80664 A2 2.08790 -0.00003 0.00000 0.00157 0.00156 2.08945 A3 2.07399 -0.00001 0.00000 0.00179 0.00176 2.07575 A4 1.77863 0.00014 0.00000 0.00057 0.00057 1.77921 A5 1.58608 -0.00007 0.00000 -0.00554 -0.00554 1.58053 A6 1.99601 -0.00003 0.00000 0.00089 0.00088 1.99689 A7 2.13028 0.00006 0.00000 0.00354 0.00353 2.13381 A8 2.04507 -0.00006 0.00000 -0.00059 -0.00060 2.04448 A9 2.04494 -0.00004 0.00000 -0.00042 -0.00043 2.04451 A10 1.80939 0.00006 0.00000 -0.00265 -0.00265 1.80675 A11 2.08800 -0.00003 0.00000 0.00140 0.00140 2.08940 A12 2.07428 -0.00001 0.00000 0.00141 0.00139 2.07566 A13 1.77850 0.00014 0.00000 0.00082 0.00082 1.77933 A14 1.58595 -0.00010 0.00000 -0.00531 -0.00531 1.58064 A15 1.99602 -0.00003 0.00000 0.00085 0.00084 1.99687 A16 1.80939 0.00006 0.00000 -0.00265 -0.00265 1.80675 A17 1.58595 -0.00010 0.00000 -0.00531 -0.00531 1.58064 A18 1.77850 0.00014 0.00000 0.00082 0.00082 1.77933 A19 2.07428 -0.00001 0.00000 0.00141 0.00139 2.07566 A20 2.08800 -0.00003 0.00000 0.00140 0.00140 2.08940 A21 1.99602 -0.00003 0.00000 0.00085 0.00084 1.99687 A22 2.13028 0.00006 0.00000 0.00354 0.00353 2.13381 A23 2.04494 -0.00004 0.00000 -0.00042 -0.00043 2.04451 A24 2.04507 -0.00006 0.00000 -0.00059 -0.00060 2.04448 A25 1.80988 0.00007 0.00000 -0.00324 -0.00324 1.80664 A26 1.58608 -0.00007 0.00000 -0.00554 -0.00554 1.58053 A27 1.77863 0.00014 0.00000 0.00057 0.00057 1.77921 A28 2.07399 -0.00001 0.00000 0.00179 0.00176 2.07575 A29 2.08790 -0.00003 0.00000 0.00157 0.00156 2.08945 A30 1.99601 -0.00003 0.00000 0.00089 0.00088 1.99689 D1 1.11558 -0.00018 0.00000 0.00409 0.00409 1.11966 D2 -1.64165 -0.00007 0.00000 -0.00318 -0.00318 -1.64483 D3 3.07936 0.00004 0.00000 0.00326 0.00326 3.08262 D4 0.32214 0.00015 0.00000 -0.00400 -0.00401 0.31813 D5 -0.60793 -0.00013 0.00000 0.01201 0.01202 -0.59592 D6 2.91802 -0.00002 0.00000 0.00475 0.00475 2.92277 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09454 0.00002 0.00000 0.00026 0.00025 -2.09429 D9 2.17904 0.00006 0.00000 0.00062 0.00061 2.17965 D10 -2.17904 -0.00006 0.00000 -0.00062 -0.00061 -2.17965 D11 2.00961 -0.00003 0.00000 -0.00035 -0.00036 2.00925 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09454 -0.00002 0.00000 -0.00026 -0.00025 2.09429 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00961 0.00003 0.00000 0.00035 0.00036 -2.00925 D16 -1.11533 0.00018 0.00000 -0.00438 -0.00438 -1.11971 D17 -3.07865 -0.00003 0.00000 -0.00421 -0.00421 -3.08287 D18 0.60783 0.00010 0.00000 -0.01181 -0.01181 0.59602 D19 1.64192 0.00007 0.00000 0.00285 0.00285 1.64477 D20 -0.32140 -0.00014 0.00000 0.00302 0.00302 -0.31838 D21 -2.91810 -0.00002 0.00000 -0.00458 -0.00458 -2.92268 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09473 -0.00003 0.00000 -0.00049 -0.00049 2.09424 D24 -2.17889 -0.00006 0.00000 -0.00080 -0.00080 -2.17968 D25 2.17889 0.00006 0.00000 0.00080 0.00080 2.17968 D26 -2.00957 0.00003 0.00000 0.00031 0.00031 -2.00926 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09473 0.00003 0.00000 0.00049 0.00049 -2.09424 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00957 -0.00003 0.00000 -0.00031 -0.00031 2.00926 D31 1.11533 -0.00018 0.00000 0.00438 0.00438 1.11971 D32 -1.64192 -0.00007 0.00000 -0.00285 -0.00285 -1.64477 D33 -0.60783 -0.00010 0.00000 0.01181 0.01181 -0.59602 D34 2.91810 0.00002 0.00000 0.00458 0.00458 2.92268 D35 3.07865 0.00003 0.00000 0.00421 0.00421 3.08287 D36 0.32140 0.00014 0.00000 -0.00302 -0.00302 0.31838 D37 -1.11558 0.00018 0.00000 -0.00409 -0.00409 -1.11966 D38 0.60793 0.00013 0.00000 -0.01201 -0.01202 0.59592 D39 -3.07936 -0.00004 0.00000 -0.00326 -0.00326 -3.08262 D40 1.64165 0.00007 0.00000 0.00318 0.00318 1.64483 D41 -2.91802 0.00002 0.00000 -0.00475 -0.00475 -2.92277 D42 -0.32214 -0.00015 0.00000 0.00400 0.00401 -0.31813 Item Value Threshold Converged? Maximum Force 0.001063 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.018556 0.001800 NO RMS Displacement 0.005833 0.001200 NO Predicted change in Energy=-3.228174D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696417 1.017350 1.101813 2 6 0 -0.369766 0.181568 1.427381 3 6 0 -0.379118 -1.173140 1.101664 4 6 0 -0.379118 -1.173140 -1.101664 5 6 0 -0.369766 0.181568 -1.427381 6 6 0 0.696417 1.017350 -1.101813 7 1 0 0.636899 2.079191 1.326724 8 1 0 -1.334865 0.655452 1.613524 9 1 0 -1.334865 0.655452 -1.613524 10 1 0 1.704726 0.611740 -1.112396 11 1 0 0.636899 2.079191 -1.326724 12 1 0 1.704726 0.611740 1.112396 13 1 0 -1.255654 -1.775368 1.326702 14 1 0 0.558420 -1.722896 1.112358 15 1 0 0.558420 -1.722896 -1.112358 16 1 0 -1.255654 -1.775368 -1.326702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393295 0.000000 3 C 2.440291 1.393346 0.000000 4 C 3.287907 2.869040 2.203328 0.000000 5 C 2.869164 2.854762 2.869040 1.393346 0.000000 6 C 2.203626 2.869164 3.287907 2.440291 1.393295 7 H 1.087030 2.150460 3.414762 4.184138 3.492770 8 H 2.125776 1.091161 2.125841 3.410198 3.225382 9 H 3.410298 3.225382 3.410198 2.125841 1.091161 10 H 2.466562 3.307421 3.525658 2.743778 2.141910 11 H 2.651196 3.492770 4.184138 3.414762 2.150460 12 H 1.086885 2.141910 2.743778 3.525658 3.307421 13 H 3.414738 2.150473 1.087031 2.651030 3.492760 14 H 2.743739 2.141904 1.086888 2.466395 3.307384 15 H 3.525698 3.307384 2.466395 1.086888 2.141904 16 H 4.184202 3.492760 2.651030 1.087031 2.150473 6 7 8 9 10 6 C 0.000000 7 H 2.651196 0.000000 8 H 3.410298 2.448906 0.000000 9 H 2.125776 3.815749 3.227048 0.000000 10 H 1.086885 3.040225 4.083095 3.080934 0.000000 11 H 1.087030 2.653447 3.815749 2.448906 1.827458 12 H 2.466562 1.827458 3.080934 4.083095 2.224791 13 H 4.184202 4.294111 2.448965 3.815769 4.517891 14 H 3.525698 3.808934 3.080948 4.083075 3.422583 15 H 2.743739 4.517870 4.083075 3.080948 2.600874 16 H 3.414738 5.047777 3.815769 2.448965 3.808946 11 12 13 14 15 11 H 0.000000 12 H 3.040225 0.000000 13 H 5.047777 3.808946 0.000000 14 H 4.517870 2.600874 1.827447 0.000000 15 H 3.808934 3.422583 3.040170 2.224716 0.000000 16 H 4.294111 4.517891 2.653405 3.040170 1.827447 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177000 -1.220140 1.101813 2 6 0 0.411680 -0.000003 1.427381 3 6 0 -0.177000 1.220151 1.101664 4 6 0 -0.177000 1.220151 -1.101664 5 6 0 0.411680 -0.000003 -1.427381 6 6 0 -0.177000 -1.220140 -1.101813 7 1 0 0.344422 -2.147053 1.326724 8 1 0 1.486846 -0.000020 1.613524 9 1 0 1.486846 -0.000020 -1.613524 10 1 0 -1.260862 -1.300453 -1.112396 11 1 0 0.344422 -2.147053 -1.326724 12 1 0 -1.260862 -1.300453 1.112396 13 1 0 0.344383 2.147057 1.326702 14 1 0 -1.260867 1.300421 1.112358 15 1 0 -1.260867 1.300421 -1.112358 16 1 0 0.344383 2.147057 -1.326702 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421097 3.5740572 2.2831171 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2216555131 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational\boat_TS_6-31Gopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000006 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543092111 A.U. after 9 cycles NFock= 9 Conv=0.35D-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 -0.000011913 -0.000005621 0.000083671 2 6 0.000004672 0.000008539 0.000166189 3 6 -0.000001552 0.000007980 0.000052746 4 6 -0.000001552 0.000007980 -0.000052746 5 6 0.000004672 0.000008539 -0.000166189 6 6 -0.000011913 -0.000005621 -0.000083671 7 1 0.000001946 -0.000032960 0.000028814 8 1 0.000015790 -0.000010610 -0.000017043 9 1 0.000015790 -0.000010610 0.000017043 10 1 -0.000019242 0.000004276 -0.000012080 11 1 0.000001946 -0.000032960 -0.000028814 12 1 -0.000019242 0.000004276 0.000012080 13 1 0.000027141 0.000017757 0.000025223 14 1 -0.000016842 0.000010640 0.000017544 15 1 -0.000016842 0.000010640 -0.000017544 16 1 0.000027141 0.000017757 -0.000025223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166189 RMS 0.000042444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000197551 RMS 0.000035091 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03734 0.00245 0.00765 0.00875 0.01293 Eigenvalues --- 0.01476 0.02533 0.02668 0.03199 0.03329 Eigenvalues --- 0.03982 0.04143 0.04422 0.05100 0.05433 Eigenvalues --- 0.05525 0.05571 0.05679 0.05885 0.06206 Eigenvalues --- 0.06904 0.07272 0.08073 0.10979 0.11032 Eigenvalues --- 0.12230 0.13600 0.18707 0.37734 0.37862 Eigenvalues --- 0.38211 0.38340 0.38593 0.38816 0.38847 Eigenvalues --- 0.38878 0.38887 0.38892 0.40939 0.46108 Eigenvalues --- 0.46412 0.54739 Eigenvectors required to have negative eigenvalues: R2 R7 D41 D6 D21 1 0.56746 -0.56728 -0.12136 0.12136 0.12098 D34 D38 D5 D33 D18 1 -0.12098 -0.11930 0.11930 -0.11884 0.11884 RFO step: Lambda0=1.055137671D-08 Lambda=-1.85102695D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00110901 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000014 ClnCor: largest displacement from symmetrization is 1.12D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63295 -0.00003 0.00000 -0.00013 -0.00013 2.63282 R2 4.16425 0.00020 0.00000 0.00576 0.00576 4.17001 R3 2.05419 -0.00003 0.00000 -0.00008 -0.00008 2.05411 R4 2.05391 -0.00002 0.00000 -0.00006 -0.00006 2.05385 R5 2.63304 -0.00002 0.00000 -0.00022 -0.00022 2.63282 R6 2.06199 -0.00002 0.00000 -0.00004 -0.00004 2.06195 R7 4.16369 0.00017 0.00000 0.00629 0.00629 4.16998 R8 2.05419 -0.00003 0.00000 -0.00008 -0.00008 2.05411 R9 2.05392 -0.00002 0.00000 -0.00007 -0.00007 2.05385 R10 2.63304 -0.00002 0.00000 -0.00022 -0.00022 2.63282 R11 2.05392 -0.00002 0.00000 -0.00007 -0.00007 2.05385 R12 2.05419 -0.00003 0.00000 -0.00008 -0.00008 2.05411 R13 2.63295 -0.00003 0.00000 -0.00013 -0.00013 2.63282 R14 2.06199 -0.00002 0.00000 -0.00004 -0.00004 2.06195 R15 2.05391 -0.00002 0.00000 -0.00006 -0.00006 2.05385 R16 2.05419 -0.00003 0.00000 -0.00008 -0.00008 2.05411 A1 1.80664 0.00003 0.00000 -0.00033 -0.00033 1.80631 A2 2.08945 -0.00002 0.00000 0.00013 0.00013 2.08959 A3 2.07575 -0.00001 0.00000 0.00014 0.00014 2.07589 A4 1.77921 0.00002 0.00000 0.00022 0.00022 1.77943 A5 1.58053 -0.00002 0.00000 -0.00087 -0.00087 1.57966 A6 1.99689 0.00000 0.00000 0.00023 0.00023 1.99712 A7 2.13381 -0.00006 0.00000 0.00022 0.00022 2.13403 A8 2.04448 0.00003 0.00000 0.00011 0.00011 2.04458 A9 2.04451 0.00002 0.00000 0.00007 0.00007 2.04458 A10 1.80675 0.00003 0.00000 -0.00043 -0.00043 1.80632 A11 2.08940 -0.00002 0.00000 0.00019 0.00019 2.08959 A12 2.07566 -0.00001 0.00000 0.00023 0.00023 2.07589 A13 1.77933 0.00002 0.00000 0.00009 0.00009 1.77941 A14 1.58064 -0.00001 0.00000 -0.00098 -0.00098 1.57966 A15 1.99687 0.00000 0.00000 0.00025 0.00025 1.99712 A16 1.80675 0.00003 0.00000 -0.00043 -0.00043 1.80632 A17 1.58064 -0.00001 0.00000 -0.00098 -0.00098 1.57966 A18 1.77933 0.00002 0.00000 0.00009 0.00009 1.77941 A19 2.07566 -0.00001 0.00000 0.00023 0.00023 2.07589 A20 2.08940 -0.00002 0.00000 0.00019 0.00019 2.08959 A21 1.99687 0.00000 0.00000 0.00025 0.00025 1.99712 A22 2.13381 -0.00006 0.00000 0.00022 0.00022 2.13403 A23 2.04451 0.00002 0.00000 0.00007 0.00007 2.04458 A24 2.04448 0.00003 0.00000 0.00011 0.00011 2.04458 A25 1.80664 0.00003 0.00000 -0.00033 -0.00033 1.80631 A26 1.58053 -0.00002 0.00000 -0.00087 -0.00087 1.57966 A27 1.77921 0.00002 0.00000 0.00022 0.00022 1.77943 A28 2.07575 -0.00001 0.00000 0.00014 0.00014 2.07589 A29 2.08945 -0.00002 0.00000 0.00013 0.00013 2.08959 A30 1.99689 0.00000 0.00000 0.00023 0.00023 1.99712 D1 1.11966 -0.00003 0.00000 0.00071 0.00071 1.12037 D2 -1.64483 -0.00001 0.00000 -0.00050 -0.00050 -1.64533 D3 3.08262 0.00001 0.00000 0.00082 0.00082 3.08344 D4 0.31813 0.00003 0.00000 -0.00040 -0.00040 0.31773 D5 -0.59592 -0.00003 0.00000 0.00190 0.00190 -0.59402 D6 2.92277 -0.00001 0.00000 0.00068 0.00068 2.92346 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09429 0.00001 0.00000 0.00015 0.00015 -2.09413 D9 2.17965 0.00000 0.00000 0.00010 0.00010 2.17975 D10 -2.17965 0.00000 0.00000 -0.00010 -0.00010 -2.17975 D11 2.00925 0.00000 0.00000 0.00005 0.00005 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09429 -0.00001 0.00000 -0.00015 -0.00015 2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00925 0.00000 0.00000 -0.00005 -0.00005 -2.00930 D16 -1.11971 0.00003 0.00000 -0.00066 -0.00066 -1.12038 D17 -3.08287 -0.00001 0.00000 -0.00056 -0.00056 -3.08343 D18 0.59602 0.00003 0.00000 -0.00201 -0.00201 0.59401 D19 1.64477 0.00001 0.00000 0.00056 0.00056 1.64533 D20 -0.31838 -0.00003 0.00000 0.00066 0.00066 -0.31772 D21 -2.92268 0.00001 0.00000 -0.00079 -0.00079 -2.92346 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09424 -0.00001 0.00000 -0.00011 -0.00011 2.09413 D24 -2.17968 0.00000 0.00000 -0.00007 -0.00007 -2.17975 D25 2.17968 0.00000 0.00000 0.00007 0.00007 2.17975 D26 -2.00926 0.00000 0.00000 -0.00004 -0.00004 -2.00930 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09424 0.00001 0.00000 0.00011 0.00011 -2.09413 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00926 0.00000 0.00000 0.00004 0.00004 2.00930 D31 1.11971 -0.00003 0.00000 0.00066 0.00066 1.12038 D32 -1.64477 -0.00001 0.00000 -0.00056 -0.00056 -1.64533 D33 -0.59602 -0.00003 0.00000 0.00201 0.00201 -0.59401 D34 2.92268 -0.00001 0.00000 0.00079 0.00079 2.92346 D35 3.08287 0.00001 0.00000 0.00056 0.00056 3.08343 D36 0.31838 0.00003 0.00000 -0.00066 -0.00066 0.31772 D37 -1.11966 0.00003 0.00000 -0.00071 -0.00071 -1.12037 D38 0.59592 0.00003 0.00000 -0.00190 -0.00190 0.59402 D39 -3.08262 -0.00001 0.00000 -0.00082 -0.00082 -3.08344 D40 1.64483 0.00001 0.00000 0.00050 0.00050 1.64533 D41 -2.92277 0.00001 0.00000 -0.00068 -0.00068 -2.92346 D42 -0.31813 -0.00003 0.00000 0.00040 0.00040 -0.31773 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.003317 0.001800 NO RMS Displacement 0.001109 0.001200 YES Predicted change in Energy=-9.202372D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696388 1.017370 1.103338 2 6 0 -0.369876 0.181623 1.428439 3 6 0 -0.379130 -1.173113 1.103329 4 6 0 -0.379130 -1.173113 -1.103329 5 6 0 -0.369876 0.181623 -1.428439 6 6 0 0.696388 1.017370 -1.103338 7 1 0 0.637047 2.079130 1.328479 8 1 0 -1.334912 0.655450 1.614917 9 1 0 -1.334912 0.655450 -1.614917 10 1 0 1.704589 0.611557 -1.112974 11 1 0 0.637047 2.079130 -1.328479 12 1 0 1.704589 0.611557 1.112974 13 1 0 -1.255530 -1.775431 1.328452 14 1 0 0.558483 -1.722688 1.112957 15 1 0 0.558483 -1.722688 -1.112957 16 1 0 -1.255530 -1.775431 -1.328452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393228 0.000000 3 C 2.440277 1.393231 0.000000 4 C 3.290035 2.871453 2.206657 0.000000 5 C 2.871461 2.856878 2.871453 1.393231 0.000000 6 C 2.206676 2.871461 3.290035 2.440277 1.393228 7 H 1.086989 2.150446 3.414731 4.186094 3.495000 8 H 2.125766 1.091137 2.125767 3.412627 3.227665 9 H 3.412635 3.227665 3.412627 2.125767 1.091137 10 H 2.468439 3.308630 3.526886 2.743542 2.141907 11 H 2.654164 3.495000 4.186094 3.414731 2.150446 12 H 1.086851 2.141907 2.743542 3.526886 3.308630 13 H 3.414732 2.150451 1.086989 2.654133 3.494981 14 H 2.743543 2.141911 1.086851 2.468415 3.308617 15 H 3.526882 3.308617 2.468415 1.086851 2.141911 16 H 4.186087 3.494981 2.654133 1.086989 2.150451 6 7 8 9 10 6 C 0.000000 7 H 2.654164 0.000000 8 H 3.412635 2.448986 0.000000 9 H 2.125766 3.818254 3.229834 0.000000 10 H 1.086851 3.042057 4.084346 3.080980 0.000000 11 H 1.086989 2.656958 3.818254 2.448986 1.827528 12 H 2.468439 1.827528 3.080980 4.084346 2.225948 13 H 4.186087 4.294122 2.448989 3.818233 4.518913 14 H 3.526882 3.808733 3.080982 4.084334 3.423014 15 H 2.743543 4.518916 4.084334 3.080982 2.600434 16 H 3.414732 5.049630 3.818233 2.448989 3.808733 11 12 13 14 15 11 H 0.000000 12 H 3.042057 0.000000 13 H 5.049630 3.808733 0.000000 14 H 4.518916 2.600434 1.827530 0.000000 15 H 3.808733 3.423014 3.042023 2.225914 0.000000 16 H 4.294122 4.518913 2.656903 3.042023 1.827530 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177011 -1.220139 1.103338 2 6 0 0.411764 -0.000001 1.428439 3 6 0 -0.177011 1.220139 1.103329 4 6 0 -0.177011 1.220139 -1.103329 5 6 0 0.411764 -0.000001 -1.428439 6 6 0 -0.177011 -1.220139 -1.103338 7 1 0 0.344212 -2.147060 1.328479 8 1 0 1.486848 0.000001 1.614917 9 1 0 1.486848 0.000001 -1.614917 10 1 0 -1.260865 -1.300217 -1.112974 11 1 0 0.344212 -2.147060 -1.328479 12 1 0 -1.260865 -1.300217 1.112974 13 1 0 0.344215 2.147062 1.328452 14 1 0 -1.260865 1.300218 1.112957 15 1 0 -1.260865 1.300218 -1.112957 16 1 0 0.344215 2.147062 -1.328452 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421759 3.5671009 2.2803211 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1456612303 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational\boat_TS_6-31Gopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543093071 A.U. after 8 cycles NFock= 8 Conv=0.28D-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 0.000002379 0.000000974 0.000003588 2 6 -0.000006465 0.000002142 0.000013063 3 6 0.000000570 -0.000001728 0.000000942 4 6 0.000000570 -0.000001728 -0.000000942 5 6 -0.000006465 0.000002142 -0.000013063 6 6 0.000002379 0.000000974 -0.000003588 7 1 0.000000148 -0.000006543 -0.000000722 8 1 0.000007632 -0.000003684 -0.000001918 9 1 0.000007632 -0.000003684 0.000001918 10 1 -0.000005100 0.000001810 -0.000001225 11 1 0.000000148 -0.000006543 0.000000722 12 1 -0.000005100 0.000001810 0.000001225 13 1 0.000005535 0.000004003 0.000000404 14 1 -0.000004698 0.000003027 0.000002552 15 1 -0.000004698 0.000003027 -0.000002552 16 1 0.000005535 0.000004003 -0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013063 RMS 0.000004448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009708 RMS 0.000003172 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03734 0.00245 0.00765 0.00916 0.01293 Eigenvalues --- 0.01475 0.02533 0.02668 0.03199 0.03329 Eigenvalues --- 0.03982 0.04143 0.04422 0.05101 0.05433 Eigenvalues --- 0.05524 0.05571 0.05679 0.05884 0.06206 Eigenvalues --- 0.06913 0.07272 0.08073 0.10979 0.11032 Eigenvalues --- 0.12231 0.13600 0.18706 0.37734 0.37848 Eigenvalues --- 0.38211 0.38340 0.38593 0.38816 0.38825 Eigenvalues --- 0.38878 0.38885 0.38887 0.40939 0.46107 Eigenvalues --- 0.46412 0.54715 Eigenvectors required to have negative eigenvalues: R2 R7 D41 D6 D21 1 0.56808 -0.56668 -0.12156 0.12156 0.12081 D34 D5 D38 D33 D18 1 -0.12081 0.12003 -0.12003 -0.11816 0.11816 RFO step: Lambda0=1.047214399D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004985 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.29D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63282 0.00000 0.00000 0.00000 0.00000 2.63281 R2 4.17001 0.00001 0.00000 0.00022 0.00022 4.17023 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 2.63282 0.00000 0.00000 -0.00001 -0.00001 2.63281 R6 2.06195 -0.00001 0.00000 -0.00002 -0.00002 2.06193 R7 4.16998 0.00001 0.00000 0.00026 0.00026 4.17023 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 2.63282 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 2.63282 0.00000 0.00000 0.00000 0.00000 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 1.80631 0.00000 0.00000 0.00000 0.00000 1.80631 A2 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A3 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A4 1.77943 0.00000 0.00000 -0.00001 -0.00001 1.77942 A5 1.57966 0.00000 0.00000 -0.00003 -0.00003 1.57963 A6 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 A7 2.13403 -0.00001 0.00000 -0.00001 -0.00001 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 1.80632 0.00000 0.00000 0.00000 0.00000 1.80631 A11 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A12 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A13 1.77941 0.00000 0.00000 0.00001 0.00001 1.77942 A14 1.57966 0.00000 0.00000 -0.00002 -0.00002 1.57963 A15 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 A16 1.80632 0.00000 0.00000 0.00000 0.00000 1.80631 A17 1.57966 0.00000 0.00000 -0.00002 -0.00002 1.57963 A18 1.77941 0.00000 0.00000 0.00001 0.00001 1.77942 A19 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A20 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A21 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 A22 2.13403 -0.00001 0.00000 -0.00001 -0.00001 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 1.80631 0.00000 0.00000 0.00000 0.00000 1.80631 A26 1.57966 0.00000 0.00000 -0.00003 -0.00003 1.57963 A27 1.77943 0.00000 0.00000 -0.00001 -0.00001 1.77942 A28 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A29 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A30 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 D1 1.12037 0.00000 0.00000 0.00001 0.00001 1.12039 D2 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D3 3.08344 0.00000 0.00000 0.00001 0.00001 3.08345 D4 0.31773 0.00000 0.00000 -0.00002 -0.00002 0.31771 D5 -0.59402 0.00000 0.00000 0.00004 0.00004 -0.59398 D6 2.92346 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 0.00001 0.00001 -2.09413 D9 2.17975 0.00000 0.00000 0.00001 0.00001 2.17976 D10 -2.17975 0.00000 0.00000 -0.00001 -0.00001 -2.17976 D11 2.00930 0.00000 0.00000 0.00000 0.00000 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09413 0.00000 0.00000 -0.00001 -0.00001 2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00930 0.00000 0.00000 0.00000 0.00000 -2.00930 D16 -1.12038 0.00000 0.00000 -0.00001 -0.00001 -1.12039 D17 -3.08343 0.00000 0.00000 -0.00002 -0.00002 -3.08345 D18 0.59401 0.00000 0.00000 -0.00004 -0.00004 0.59397 D19 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D20 -0.31772 0.00000 0.00000 0.00001 0.00001 -0.31771 D21 -2.92346 0.00000 0.00000 -0.00001 -0.00001 -2.92347 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09413 0.00000 0.00000 -0.00001 -0.00001 2.09413 D24 -2.17975 0.00000 0.00000 -0.00001 -0.00001 -2.17976 D25 2.17975 0.00000 0.00000 0.00001 0.00001 2.17976 D26 -2.00930 0.00000 0.00000 0.00000 0.00000 -2.00930 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09413 0.00000 0.00000 0.00001 0.00001 -2.09413 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00930 0.00000 0.00000 0.00000 0.00000 2.00930 D31 1.12038 0.00000 0.00000 0.00001 0.00001 1.12039 D32 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D33 -0.59401 0.00000 0.00000 0.00004 0.00004 -0.59397 D34 2.92346 0.00000 0.00000 0.00001 0.00001 2.92347 D35 3.08343 0.00000 0.00000 0.00002 0.00002 3.08345 D36 0.31772 0.00000 0.00000 -0.00001 -0.00001 0.31771 D37 -1.12037 0.00000 0.00000 -0.00001 -0.00001 -1.12039 D38 0.59402 0.00000 0.00000 -0.00004 -0.00004 0.59398 D39 -3.08344 0.00000 0.00000 -0.00001 -0.00001 -3.08345 D40 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D41 -2.92346 0.00000 0.00000 -0.00002 -0.00002 -2.92347 D42 -0.31773 0.00000 0.00000 0.00002 0.00002 -0.31771 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000147 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-2.743594D-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) 2.2067 -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) 2.2067 -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) 103.494 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7245 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9397 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9538 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.508 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4264 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2708 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1461 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1459 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4944 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7247 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9398 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9529 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5076 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4265 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4944 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5076 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9529 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9398 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7247 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4265 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2708 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1459 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1461 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.494 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.508 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9538 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9397 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7245 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4264 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1927 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2707 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6682 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2048 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0348 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5017 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.985 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8907 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8907 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1243 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.985 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1243 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.1929 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6676 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.0344 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.2706 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.2041 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.5021 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.985 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8907 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.8907 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1243 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.985 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.1243 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.1929 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.2706 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0344 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.5021 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6676 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.2041 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1927 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0348 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6682 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.2707 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.5017 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.2048 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696388 1.017370 1.103338 2 6 0 -0.369876 0.181623 1.428439 3 6 0 -0.379130 -1.173113 1.103329 4 6 0 -0.379130 -1.173113 -1.103329 5 6 0 -0.369876 0.181623 -1.428439 6 6 0 0.696388 1.017370 -1.103338 7 1 0 0.637047 2.079130 1.328479 8 1 0 -1.334912 0.655450 1.614917 9 1 0 -1.334912 0.655450 -1.614917 10 1 0 1.704589 0.611557 -1.112974 11 1 0 0.637047 2.079130 -1.328479 12 1 0 1.704589 0.611557 1.112974 13 1 0 -1.255530 -1.775431 1.328452 14 1 0 0.558483 -1.722688 1.112957 15 1 0 0.558483 -1.722688 -1.112957 16 1 0 -1.255530 -1.775431 -1.328452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393228 0.000000 3 C 2.440277 1.393231 0.000000 4 C 3.290035 2.871453 2.206657 0.000000 5 C 2.871461 2.856878 2.871453 1.393231 0.000000 6 C 2.206676 2.871461 3.290035 2.440277 1.393228 7 H 1.086989 2.150446 3.414731 4.186094 3.495000 8 H 2.125766 1.091137 2.125767 3.412627 3.227665 9 H 3.412635 3.227665 3.412627 2.125767 1.091137 10 H 2.468439 3.308630 3.526886 2.743542 2.141907 11 H 2.654164 3.495000 4.186094 3.414731 2.150446 12 H 1.086851 2.141907 2.743542 3.526886 3.308630 13 H 3.414732 2.150451 1.086989 2.654133 3.494981 14 H 2.743543 2.141911 1.086851 2.468415 3.308617 15 H 3.526882 3.308617 2.468415 1.086851 2.141911 16 H 4.186087 3.494981 2.654133 1.086989 2.150451 6 7 8 9 10 6 C 0.000000 7 H 2.654164 0.000000 8 H 3.412635 2.448986 0.000000 9 H 2.125766 3.818254 3.229834 0.000000 10 H 1.086851 3.042057 4.084346 3.080980 0.000000 11 H 1.086989 2.656958 3.818254 2.448986 1.827528 12 H 2.468439 1.827528 3.080980 4.084346 2.225948 13 H 4.186087 4.294122 2.448989 3.818233 4.518913 14 H 3.526882 3.808733 3.080982 4.084334 3.423014 15 H 2.743543 4.518916 4.084334 3.080982 2.600434 16 H 3.414732 5.049630 3.818233 2.448989 3.808733 11 12 13 14 15 11 H 0.000000 12 H 3.042057 0.000000 13 H 5.049630 3.808733 0.000000 14 H 4.518916 2.600434 1.827530 0.000000 15 H 3.808733 3.423014 3.042023 2.225914 0.000000 16 H 4.294122 4.518913 2.656903 3.042023 1.827530 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177011 -1.220139 1.103338 2 6 0 0.411764 -0.000001 1.428439 3 6 0 -0.177011 1.220139 1.103329 4 6 0 -0.177011 1.220139 -1.103329 5 6 0 0.411764 -0.000001 -1.428439 6 6 0 -0.177011 -1.220139 -1.103338 7 1 0 0.344212 -2.147060 1.328479 8 1 0 1.486848 0.000001 1.614917 9 1 0 1.486848 0.000001 -1.614917 10 1 0 -1.260865 -1.300217 -1.112974 11 1 0 0.344212 -2.147060 -1.328479 12 1 0 -1.260865 -1.300217 1.112974 13 1 0 0.344215 2.147062 1.328452 14 1 0 -1.260865 1.300218 1.112957 15 1 0 -1.260865 1.300218 -1.112957 16 1 0 0.344215 2.147062 -1.328452 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421759 3.5671009 2.2803211 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18443 -10.18442 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75758 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56259 -0.52546 -0.47615 -0.44914 -0.43520 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35435 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22864 -0.21276 Alpha virt. eigenvalues -- 0.00178 0.00840 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19106 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32844 Alpha virt. eigenvalues -- 0.36268 0.40853 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60937 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67153 0.70484 0.72810 Alpha virt. eigenvalues -- 0.78202 0.79567 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89974 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98041 1.01386 1.09302 Alpha virt. eigenvalues -- 1.13657 1.21504 1.21871 1.27794 1.42533 Alpha virt. eigenvalues -- 1.52998 1.53107 1.53250 1.60699 1.64513 Alpha virt. eigenvalues -- 1.73584 1.78196 1.81252 1.86669 1.89389 Alpha virt. eigenvalues -- 1.96338 2.01946 2.05460 2.05799 2.06406 Alpha virt. eigenvalues -- 2.07094 2.13700 2.17972 2.25901 2.25986 Alpha virt. eigenvalues -- 2.30129 2.31340 2.35461 2.50914 2.51908 Alpha virt. eigenvalues -- 2.56670 2.58139 2.76023 2.81149 2.85095 Alpha virt. eigenvalues -- 2.89334 4.11766 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53560 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092615 0.566550 -0.042817 -0.021190 -0.023314 0.107700 2 C 0.566550 4.723779 0.566546 -0.023315 -0.041570 -0.023314 3 C -0.042817 0.566546 5.092619 0.107704 -0.023315 -0.021190 4 C -0.021190 -0.023315 0.107704 5.092619 0.566546 -0.042817 5 C -0.023314 -0.041570 -0.023315 0.566546 4.723779 0.566550 6 C 0.107700 -0.023314 -0.021190 -0.042817 0.566550 5.092615 7 H 0.364836 -0.025869 0.005211 0.000207 0.000374 -0.007182 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 -0.013109 -0.001341 0.001182 -0.008936 -0.035404 0.370465 11 H -0.007182 0.000374 0.000207 0.005211 -0.025869 0.364836 12 H 0.370465 -0.035404 -0.008936 0.001182 -0.001341 -0.013109 13 H 0.005211 -0.025869 0.364836 -0.007183 0.000374 0.000207 14 H -0.008936 -0.035403 0.370465 -0.013110 -0.001341 0.001182 15 H 0.001182 -0.001341 -0.013110 0.370465 -0.035403 -0.008936 16 H 0.000207 0.000374 -0.007183 0.364836 -0.025869 0.005211 7 8 9 10 11 12 1 C 0.364836 -0.054237 0.000339 -0.013109 -0.007182 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 -0.007182 0.000339 -0.054237 0.370465 0.364836 -0.013109 7 H 0.567529 -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 0.575630 -0.041537 -0.003860 11 H -0.001471 0.000054 -0.007039 -0.041537 0.567529 0.000861 12 H -0.041537 0.005751 -0.000051 -0.003860 0.000861 0.575630 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 -0.035403 -0.001341 0.000374 3 C 0.364836 0.370465 -0.013110 -0.007183 4 C -0.007183 -0.013110 0.370465 0.364836 5 C 0.000374 -0.001341 -0.035403 -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 0.567529 -0.041537 0.000861 -0.001471 14 H -0.041537 0.575630 -0.003860 0.000861 15 H 0.000861 -0.003860 0.575630 -0.041537 16 H -0.001471 0.000861 -0.041537 0.567529 Mulliken charges: 1 1 C -0.338321 2 C -0.020181 3 C -0.338321 4 C -0.338321 5 C -0.020181 6 C -0.338321 7 H 0.144297 8 H 0.117059 9 H 0.117059 10 H 0.145584 11 H 0.144297 12 H 0.145584 13 H 0.144298 14 H 0.145584 15 H 0.145584 16 H 0.144298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048440 2 C 0.096878 3 C -0.048439 4 C -0.048439 5 C 0.096878 6 C -0.048440 Electronic spatial extent (au): = 605.5395 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0613 Y= 0.0000 Z= 0.0000 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6115 YY= -35.5686 ZZ= -42.4844 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2767 YY= 2.3195 ZZ= -4.5962 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2143 YYY= 0.0001 ZZZ= 0.0000 XYY= 1.5456 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.5297 YZZ= -0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.8296 YYYY= -319.1245 ZZZZ= -436.1365 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.2661 XXZZ= -79.0156 YYZZ= -119.4768 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251456612303D+02 E-N=-9.924387323630D+02 KE= 2.321693853078D+02 Symmetry A' KE= 1.160490530892D+02 Symmetry A" KE= 1.161203322186D+02 1|1| IMPERIAL COLLEGE-CHWS-278|FTS|RB3LYP|6-31G(d)|C6H10|YLL113|08-Dec -2015|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivi ty||boat_TS_6-31Gopt||0,1|C,0.6963880648,1.0173697937,1.1033380043|C,- 0.3698763512,0.1816230095,1.4284392284|C,-0.3791302652,-1.1731128266,1 .1033286657|C,-0.3791302652,-1.1731128266,-1.1033286657|C,-0.369876351 2,0.1816230095,-1.4284392284|C,0.6963880648,1.0173697937,-1.1033380043 |H,0.6370466581,2.0791299394,1.3284788321|H,-1.3349119613,0.655449998, 1.614917178|H,-1.3349119613,0.655449998,-1.614917178|H,1.7045886545,0. 6115568147,-1.1129739979|H,0.6370466581,2.0791299394,-1.3284788321|H,1 .7045886545,0.6115568147,1.1129739979|H,-1.2555300702,-1.7754309434,1. 3284516896|H,0.5584834026,-1.722688341,1.1129567682|H,0.5584834026,-1. 722688341,-1.1129567682|H,-1.2555300702,-1.7754309434,-1.3284516896||V ersion=EM64W-G09RevD.01|State=1-A'|HF=-234.5430931|RMSD=2.805e-009|RMS F=4.448e-006|Dipole=0.0216424,-0.0106383,0.|Quadrupole=1.6988562,1.718 3189,-3.4171751,0.0126084,0.,0.|PG=CS [X(C6H10)]||@ MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME Job cpu time: 0 days 0 hours 1 minutes 19.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 17:05:14 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational\boat_TS_6-31Gopt.chk" ---------------- boat_TS_6-31Gopt ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6963880648,1.0173697937,1.1033380043 C,0,-0.3698763512,0.1816230095,1.4284392284 C,0,-0.3791302652,-1.1731128266,1.1033286657 C,0,-0.3791302652,-1.1731128266,-1.1033286657 C,0,-0.3698763512,0.1816230095,-1.4284392284 C,0,0.6963880648,1.0173697937,-1.1033380043 H,0,0.6370466581,2.0791299394,1.3284788321 H,0,-1.3349119613,0.655449998,1.614917178 H,0,-1.3349119613,0.655449998,-1.614917178 H,0,1.7045886545,0.6115568147,-1.1129739979 H,0,0.6370466581,2.0791299394,-1.3284788321 H,0,1.7045886545,0.6115568147,1.1129739979 H,0,-1.2555300702,-1.7754309434,1.3284516896 H,0,0.5584834026,-1.722688341,1.1129567682 H,0,0.5584834026,-1.722688341,-1.1129567682 H,0,-1.2555300702,-1.7754309434,-1.3284516896 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) 2.2067 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) 2.2067 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) 103.494 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7245 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.9397 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9538 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.508 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.4264 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2708 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1461 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.1459 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4944 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.7247 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.9398 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.9529 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.5076 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.4265 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4944 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.5076 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.9529 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.9398 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.7247 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.4265 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.2708 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1459 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1461 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.494 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.508 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.9538 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.9397 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.7245 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.4264 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.1927 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.2707 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.6682 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.2048 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.0348 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.5017 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.985 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.8907 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.8907 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.1243 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.985 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.1243 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.1929 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.6676 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.0344 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 94.2706 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.2041 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -167.5021 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 119.985 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.8907 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.8907 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.1243 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -119.985 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.1243 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.1929 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -94.2706 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.0344 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 167.5021 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.6676 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.2041 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.1927 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.0348 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.6682 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 94.2707 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -167.5017 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.2048 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696388 1.017370 1.103338 2 6 0 -0.369876 0.181623 1.428439 3 6 0 -0.379130 -1.173113 1.103329 4 6 0 -0.379130 -1.173113 -1.103329 5 6 0 -0.369876 0.181623 -1.428439 6 6 0 0.696388 1.017370 -1.103338 7 1 0 0.637047 2.079130 1.328479 8 1 0 -1.334912 0.655450 1.614917 9 1 0 -1.334912 0.655450 -1.614917 10 1 0 1.704589 0.611557 -1.112974 11 1 0 0.637047 2.079130 -1.328479 12 1 0 1.704589 0.611557 1.112974 13 1 0 -1.255530 -1.775431 1.328452 14 1 0 0.558483 -1.722688 1.112957 15 1 0 0.558483 -1.722688 -1.112957 16 1 0 -1.255530 -1.775431 -1.328452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393228 0.000000 3 C 2.440277 1.393231 0.000000 4 C 3.290035 2.871453 2.206657 0.000000 5 C 2.871461 2.856878 2.871453 1.393231 0.000000 6 C 2.206676 2.871461 3.290035 2.440277 1.393228 7 H 1.086989 2.150446 3.414731 4.186094 3.495000 8 H 2.125766 1.091137 2.125767 3.412627 3.227665 9 H 3.412635 3.227665 3.412627 2.125767 1.091137 10 H 2.468439 3.308630 3.526886 2.743542 2.141907 11 H 2.654164 3.495000 4.186094 3.414731 2.150446 12 H 1.086851 2.141907 2.743542 3.526886 3.308630 13 H 3.414732 2.150451 1.086989 2.654133 3.494981 14 H 2.743543 2.141911 1.086851 2.468415 3.308617 15 H 3.526882 3.308617 2.468415 1.086851 2.141911 16 H 4.186087 3.494981 2.654133 1.086989 2.150451 6 7 8 9 10 6 C 0.000000 7 H 2.654164 0.000000 8 H 3.412635 2.448986 0.000000 9 H 2.125766 3.818254 3.229834 0.000000 10 H 1.086851 3.042057 4.084346 3.080980 0.000000 11 H 1.086989 2.656958 3.818254 2.448986 1.827528 12 H 2.468439 1.827528 3.080980 4.084346 2.225948 13 H 4.186087 4.294122 2.448989 3.818233 4.518913 14 H 3.526882 3.808733 3.080982 4.084334 3.423014 15 H 2.743543 4.518916 4.084334 3.080982 2.600434 16 H 3.414732 5.049630 3.818233 2.448989 3.808733 11 12 13 14 15 11 H 0.000000 12 H 3.042057 0.000000 13 H 5.049630 3.808733 0.000000 14 H 4.518916 2.600434 1.827530 0.000000 15 H 3.808733 3.423014 3.042023 2.225914 0.000000 16 H 4.294122 4.518913 2.656903 3.042023 1.827530 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177011 -1.220139 1.103338 2 6 0 0.411764 -0.000001 1.428439 3 6 0 -0.177011 1.220139 1.103329 4 6 0 -0.177011 1.220139 -1.103329 5 6 0 0.411764 -0.000001 -1.428439 6 6 0 -0.177011 -1.220139 -1.103338 7 1 0 0.344212 -2.147060 1.328479 8 1 0 1.486848 0.000001 1.614917 9 1 0 1.486848 0.000001 -1.614917 10 1 0 -1.260865 -1.300217 -1.112974 11 1 0 0.344212 -2.147060 -1.328479 12 1 0 -1.260865 -1.300217 1.112974 13 1 0 0.344215 2.147062 1.328452 14 1 0 -1.260865 1.300218 1.112957 15 1 0 -1.260865 1.300218 -1.112957 16 1 0 0.344215 2.147062 -1.328452 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421759 3.5671009 2.2803211 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1456612303 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yll113\Desktop\Computational\boat_TS_6-31Gopt.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 (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543093071 A.U. after 1 cycles NFock= 1 Conv=0.84D-09 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=27978206. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 1.11D+02 8.40D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 2.69D+01 1.21D+00. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 6.87D-01 1.41D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 3.44D-03 8.58D-03. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 7.55D-06 3.19D-04. 25 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 1.04D-08 1.58D-05. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.11D-11 4.52D-07. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.14D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 167 with 27 vectors. Isotropic polarizability for W= 0.000000 69.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18443 -10.18442 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75758 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56259 -0.52546 -0.47615 -0.44914 -0.43520 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35435 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22864 -0.21276 Alpha virt. eigenvalues -- 0.00178 0.00840 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19106 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32844 Alpha virt. eigenvalues -- 0.36268 0.40853 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60937 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67153 0.70484 0.72810 Alpha virt. eigenvalues -- 0.78202 0.79567 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89974 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98041 1.01386 1.09302 Alpha virt. eigenvalues -- 1.13657 1.21504 1.21871 1.27794 1.42533 Alpha virt. eigenvalues -- 1.52998 1.53107 1.53250 1.60699 1.64513 Alpha virt. eigenvalues -- 1.73584 1.78196 1.81252 1.86669 1.89389 Alpha virt. eigenvalues -- 1.96338 2.01946 2.05460 2.05799 2.06406 Alpha virt. eigenvalues -- 2.07094 2.13700 2.17972 2.25901 2.25986 Alpha virt. eigenvalues -- 2.30129 2.31340 2.35461 2.50914 2.51908 Alpha virt. eigenvalues -- 2.56670 2.58139 2.76023 2.81149 2.85095 Alpha virt. eigenvalues -- 2.89334 4.11766 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53560 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092615 0.566550 -0.042817 -0.021190 -0.023314 0.107700 2 C 0.566550 4.723779 0.566546 -0.023315 -0.041570 -0.023314 3 C -0.042817 0.566546 5.092619 0.107704 -0.023315 -0.021190 4 C -0.021190 -0.023315 0.107704 5.092619 0.566546 -0.042817 5 C -0.023314 -0.041570 -0.023315 0.566546 4.723779 0.566550 6 C 0.107700 -0.023314 -0.021190 -0.042817 0.566550 5.092615 7 H 0.364836 -0.025869 0.005211 0.000207 0.000374 -0.007182 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 -0.013109 -0.001341 0.001182 -0.008936 -0.035404 0.370465 11 H -0.007182 0.000374 0.000207 0.005211 -0.025869 0.364836 12 H 0.370465 -0.035404 -0.008936 0.001182 -0.001341 -0.013109 13 H 0.005211 -0.025869 0.364836 -0.007183 0.000374 0.000207 14 H -0.008936 -0.035403 0.370465 -0.013110 -0.001341 0.001182 15 H 0.001182 -0.001341 -0.013110 0.370465 -0.035403 -0.008936 16 H 0.000207 0.000374 -0.007183 0.364836 -0.025869 0.005211 7 8 9 10 11 12 1 C 0.364836 -0.054237 0.000339 -0.013109 -0.007182 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 -0.007182 0.000339 -0.054237 0.370465 0.364836 -0.013109 7 H 0.567529 -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 0.575630 -0.041537 -0.003860 11 H -0.001471 0.000054 -0.007039 -0.041537 0.567529 0.000861 12 H -0.041537 0.005751 -0.000051 -0.003860 0.000861 0.575630 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 -0.035403 -0.001341 0.000374 3 C 0.364836 0.370465 -0.013110 -0.007183 4 C -0.007183 -0.013110 0.370465 0.364836 5 C 0.000374 -0.001341 -0.035403 -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 0.567529 -0.041537 0.000861 -0.001471 14 H -0.041537 0.575630 -0.003860 0.000861 15 H 0.000861 -0.003860 0.575630 -0.041537 16 H -0.001471 0.000861 -0.041537 0.567529 Mulliken charges: 1 1 C -0.338321 2 C -0.020181 3 C -0.338321 4 C -0.338321 5 C -0.020181 6 C -0.338321 7 H 0.144297 8 H 0.117059 9 H 0.117059 10 H 0.145584 11 H 0.144297 12 H 0.145584 13 H 0.144298 14 H 0.145584 15 H 0.145584 16 H 0.144298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048440 2 C 0.096878 3 C -0.048439 4 C -0.048439 5 C 0.096878 6 C -0.048440 APT charges: 1 1 C 0.081449 2 C -0.122087 3 C 0.081448 4 C 0.081448 5 C -0.122087 6 C 0.081449 7 H -0.008567 8 H 0.004150 9 H 0.004150 10 H -0.013914 11 H -0.008567 12 H -0.013914 13 H -0.008566 14 H -0.013913 15 H -0.013913 16 H -0.008566 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058969 2 C -0.117938 3 C 0.058969 4 C 0.058969 5 C -0.117938 6 C 0.058969 Electronic spatial extent (au): = 605.5395 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0613 Y= 0.0000 Z= 0.0000 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6115 YY= -35.5686 ZZ= -42.4844 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2767 YY= 2.3195 ZZ= -4.5962 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2143 YYY= 0.0001 ZZZ= 0.0000 XYY= 1.5456 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.5297 YZZ= -0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.8296 YYYY= -319.1245 ZZZZ= -436.1365 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.2661 XXZZ= -79.0156 YYZZ= -119.4768 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251456612303D+02 E-N=-9.924387326906D+02 KE= 2.321693854596D+02 Symmetry A' KE= 1.160490531688D+02 Symmetry A" KE= 1.161203322908D+02 Exact polarizability: 55.245 0.000 80.965 0.000 0.000 72.802 Approx polarizability: 81.667 0.000 140.157 0.000 0.000 124.886 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 --- -530.3487 -8.4276 -0.0007 -0.0006 0.0006 15.4342 Low frequencies --- 17.5977 135.6133 261.7033 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.5198341 1.2073449 4.5748442 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- -530.3487 135.5574 261.7033 Red. masses -- 9.1579 2.2438 6.7702 Frc consts -- 1.5176 0.0243 0.2732 IR Inten -- 0.3360 0.0000 0.2875 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.43 0.16 -0.04 0.01 -0.01 -0.01 0.35 2 6 0.00 -0.06 0.00 0.00 0.04 0.00 0.03 0.00 0.14 3 6 -0.01 0.03 -0.43 -0.16 -0.04 -0.01 -0.01 0.01 0.35 4 6 -0.01 0.03 0.43 0.16 0.04 -0.01 -0.01 0.01 -0.35 5 6 0.00 -0.06 0.00 0.00 -0.04 0.00 0.03 0.00 -0.14 6 6 0.01 0.03 -0.43 -0.16 0.04 0.01 -0.01 -0.01 -0.35 7 1 0.02 -0.01 0.20 0.33 0.04 -0.04 -0.01 -0.02 0.28 8 1 0.00 -0.02 0.00 0.00 0.19 0.00 0.01 0.00 0.20 9 1 0.00 -0.02 0.00 0.00 -0.19 0.00 0.01 0.00 -0.20 10 1 0.02 0.03 0.15 -0.17 0.22 0.11 -0.01 0.02 -0.14 11 1 0.02 -0.01 -0.20 -0.33 -0.04 -0.04 -0.01 -0.02 -0.28 12 1 0.02 0.03 -0.15 0.17 -0.22 0.11 -0.01 0.02 0.14 13 1 -0.02 -0.01 -0.20 -0.33 0.04 0.04 -0.01 0.02 0.28 14 1 -0.02 0.03 0.15 -0.17 -0.22 -0.11 -0.01 -0.02 0.14 15 1 -0.02 0.03 -0.15 0.17 0.22 -0.11 -0.01 -0.02 -0.14 16 1 -0.02 -0.01 0.20 0.33 -0.04 0.04 -0.01 0.02 -0.28 4 5 6 A" A" A" Frequencies -- 339.2961 384.8731 401.5935 Red. masses -- 4.4913 2.0935 1.7250 Frc consts -- 0.3046 0.1827 0.1639 IR Inten -- 0.0000 6.2864 1.9996 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.16 -0.21 0.09 0.00 -0.07 -0.03 0.09 -0.01 2 6 0.00 0.13 0.00 -0.01 0.00 0.15 0.12 0.00 0.03 3 6 -0.05 0.16 0.21 0.09 0.00 -0.07 -0.03 -0.09 -0.01 4 6 0.05 -0.16 0.21 -0.09 0.00 -0.07 0.03 0.09 -0.01 5 6 0.00 -0.13 0.00 0.01 0.00 0.15 -0.12 0.00 0.03 6 6 -0.05 -0.16 -0.21 -0.09 0.00 -0.07 0.03 -0.09 -0.01 7 1 0.04 0.15 -0.24 0.08 0.00 -0.02 -0.28 -0.04 0.02 8 1 0.00 0.17 0.00 -0.08 0.00 0.53 0.10 0.00 0.11 9 1 0.00 -0.17 0.00 0.08 0.00 0.53 -0.10 0.00 0.11 10 1 -0.05 -0.16 -0.21 -0.09 0.05 -0.25 0.05 -0.37 -0.08 11 1 -0.04 -0.15 -0.24 -0.08 0.00 -0.02 0.28 0.04 0.02 12 1 0.05 0.16 -0.21 0.09 -0.05 -0.25 -0.05 0.37 -0.08 13 1 -0.04 0.15 0.24 0.08 0.00 -0.02 -0.28 0.04 0.02 14 1 -0.05 0.16 0.21 0.09 0.05 -0.25 -0.05 -0.37 -0.08 15 1 0.05 -0.16 0.21 -0.09 -0.05 -0.25 0.05 0.37 -0.08 16 1 0.04 -0.15 0.24 -0.08 0.00 -0.02 0.28 -0.04 0.02 7 8 9 A' A' A' Frequencies -- 403.9592 437.1289 747.4688 Red. masses -- 2.0927 1.8402 1.4066 Frc consts -- 0.2012 0.2072 0.4630 IR Inten -- 0.1506 0.0655 0.0134 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.04 -0.02 0.09 -0.03 -0.01 0.03 0.00 2 6 -0.12 0.00 0.16 0.08 0.00 0.11 0.00 0.00 0.13 3 6 0.05 0.04 -0.04 -0.02 -0.09 -0.03 -0.01 -0.03 0.00 4 6 0.05 0.04 0.04 -0.02 -0.09 0.03 -0.01 -0.03 0.00 5 6 -0.12 0.00 -0.16 0.08 0.00 -0.11 0.00 0.00 -0.13 6 6 0.05 -0.04 0.04 -0.02 0.09 0.03 -0.01 0.03 0.00 7 1 0.12 0.02 0.07 -0.25 -0.03 0.01 0.13 0.02 -0.38 8 1 -0.17 0.00 0.49 0.05 0.00 0.30 0.06 0.00 -0.23 9 1 -0.17 0.00 -0.49 0.05 0.00 -0.30 0.06 0.00 0.23 10 1 0.06 -0.19 0.17 -0.04 0.32 0.11 -0.01 -0.08 -0.22 11 1 0.12 0.02 -0.07 -0.25 -0.03 -0.01 0.13 0.02 0.38 12 1 0.06 -0.19 -0.17 -0.04 0.32 -0.11 -0.01 -0.08 0.22 13 1 0.12 -0.02 0.07 -0.25 0.03 0.01 0.13 -0.02 -0.38 14 1 0.06 0.19 -0.17 -0.04 -0.32 -0.11 -0.01 0.08 0.22 15 1 0.06 0.19 0.17 -0.04 -0.32 0.11 -0.01 0.08 -0.22 16 1 0.12 -0.02 -0.07 -0.25 0.03 -0.01 0.13 -0.02 0.38 10 11 12 A" A' A' Frequencies -- 769.4199 783.1739 831.6754 Red. masses -- 1.4513 1.1065 1.0965 Frc consts -- 0.5062 0.3999 0.4469 IR Inten -- 39.6808 1.7005 23.3307 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.03 0.04 -0.01 -0.02 0.02 0.03 0.00 2 6 -0.01 0.00 0.13 0.00 -0.01 0.00 0.00 -0.05 0.00 3 6 -0.02 -0.03 -0.03 -0.04 -0.01 0.02 -0.02 0.03 0.00 4 6 0.02 0.03 -0.03 -0.04 -0.01 -0.02 -0.02 0.03 0.00 5 6 0.01 0.00 0.13 0.00 -0.01 0.00 0.00 -0.05 0.00 6 6 0.02 -0.03 -0.03 0.04 -0.01 0.02 0.02 0.03 0.00 7 1 0.06 -0.01 -0.39 -0.19 -0.07 0.28 0.02 -0.06 -0.38 8 1 0.08 0.00 -0.35 0.00 0.06 0.00 0.00 -0.07 0.00 9 1 -0.08 0.00 -0.35 0.00 0.06 0.00 0.00 -0.07 0.00 10 1 0.02 0.03 0.14 0.03 0.19 0.30 0.02 0.05 0.30 11 1 -0.06 0.01 -0.39 -0.19 -0.07 -0.28 0.02 -0.06 0.38 12 1 -0.02 -0.03 0.14 0.03 0.19 -0.30 0.02 0.05 -0.30 13 1 0.06 0.01 -0.39 0.19 -0.07 -0.28 -0.02 -0.06 0.38 14 1 -0.02 0.03 0.14 -0.03 0.19 0.30 -0.02 0.05 0.30 15 1 0.02 -0.03 0.14 -0.03 0.19 -0.30 -0.02 0.05 -0.30 16 1 -0.06 -0.01 -0.39 0.19 -0.07 0.28 -0.02 -0.06 -0.38 13 14 15 A" A" A' Frequencies -- 864.8920 960.6667 981.8858 Red. masses -- 1.1887 1.0636 1.2357 Frc consts -- 0.5239 0.5783 0.7019 IR Inten -- 0.0000 0.0000 2.4284 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.00 -0.03 0.01 -0.01 0.01 -0.02 -0.04 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.08 3 6 -0.06 -0.02 0.00 0.03 0.01 0.01 0.01 0.02 -0.04 4 6 0.06 0.02 0.00 -0.03 -0.01 0.01 0.01 0.02 0.04 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.08 6 6 -0.06 0.02 0.00 0.03 -0.01 -0.01 0.01 -0.02 0.04 7 1 -0.17 -0.08 0.30 0.16 0.17 0.20 -0.07 0.02 0.35 8 1 0.00 0.11 0.00 0.00 -0.22 0.00 0.06 0.00 -0.27 9 1 0.00 -0.11 0.00 0.00 0.22 0.00 0.06 0.00 0.27 10 1 -0.04 -0.16 -0.29 0.01 0.28 -0.22 0.00 0.02 -0.28 11 1 0.17 0.08 0.30 -0.16 -0.17 0.20 -0.07 0.02 -0.35 12 1 0.04 0.16 -0.29 -0.01 -0.28 -0.22 0.00 0.02 0.28 13 1 0.17 -0.08 -0.30 -0.16 0.17 -0.20 -0.07 -0.02 0.35 14 1 -0.04 0.16 0.29 0.01 -0.28 0.22 0.00 -0.02 0.28 15 1 0.04 -0.16 0.29 -0.01 0.28 0.22 0.00 -0.02 -0.28 16 1 -0.17 0.08 -0.30 0.16 -0.17 -0.20 -0.07 -0.02 -0.35 16 17 18 A' A" A" Frequencies -- 989.3936 1013.0348 1020.1502 Red. masses -- 1.0831 1.3884 1.2413 Frc consts -- 0.6247 0.8395 0.7612 IR Inten -- 0.0930 0.2423 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 -0.01 -0.04 0.07 0.00 -0.01 -0.07 2 6 0.00 0.00 0.00 0.04 0.00 -0.05 0.00 -0.01 0.00 3 6 -0.03 -0.02 -0.01 -0.01 0.04 0.07 0.00 -0.01 0.07 4 6 -0.03 -0.02 0.01 0.01 -0.04 0.07 0.00 0.01 0.07 5 6 0.00 0.00 0.00 -0.04 0.00 -0.05 0.00 0.01 0.00 6 6 0.03 -0.02 -0.01 0.01 0.04 0.07 0.00 0.01 -0.07 7 1 -0.16 -0.17 -0.16 -0.03 -0.15 -0.37 -0.03 0.07 0.33 8 1 0.00 0.27 0.00 -0.01 0.00 0.20 0.00 -0.01 0.00 9 1 0.00 0.27 0.00 0.01 0.00 0.20 0.00 0.01 0.00 10 1 0.01 0.27 -0.24 0.01 0.01 -0.25 0.01 -0.01 0.36 11 1 -0.16 -0.17 0.16 0.03 0.15 -0.37 0.03 -0.07 0.33 12 1 0.01 0.27 0.24 -0.01 -0.01 -0.25 -0.01 0.01 0.36 13 1 0.16 -0.17 0.16 -0.03 0.15 -0.37 0.03 0.07 -0.33 14 1 -0.01 0.27 -0.24 -0.01 0.01 -0.25 0.01 0.01 -0.36 15 1 -0.01 0.27 0.24 0.01 -0.01 -0.25 -0.01 -0.01 -0.36 16 1 0.16 -0.17 -0.16 0.03 -0.15 -0.37 -0.03 -0.07 -0.33 19 20 21 A' A" A' Frequencies -- 1037.4142 1040.7512 1080.0392 Red. masses -- 1.4364 1.4134 1.3459 Frc consts -- 0.9108 0.9020 0.9250 IR Inten -- 0.1736 42.6348 0.0339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 -0.01 -0.03 0.08 0.01 -0.01 -0.08 -0.01 2 6 0.00 0.00 -0.05 0.01 0.00 -0.06 0.05 0.00 -0.03 3 6 -0.02 -0.09 -0.01 -0.03 -0.08 0.01 -0.01 0.08 -0.01 4 6 -0.02 -0.09 0.01 0.03 0.08 0.01 -0.01 0.08 0.01 5 6 0.00 0.00 0.05 -0.01 0.00 -0.06 0.05 0.00 0.03 6 6 -0.02 0.09 0.01 0.03 -0.08 0.01 -0.01 -0.08 0.01 7 1 0.21 0.25 0.11 0.20 0.18 -0.13 -0.10 -0.16 -0.13 8 1 -0.07 0.00 0.34 -0.09 0.00 0.45 -0.03 0.00 0.43 9 1 -0.07 0.00 -0.34 0.09 0.00 0.45 -0.03 0.00 -0.43 10 1 0.00 -0.08 -0.24 0.01 0.07 0.20 -0.03 0.03 -0.31 11 1 0.21 0.25 -0.11 -0.20 -0.18 -0.13 -0.10 -0.16 0.13 12 1 0.00 -0.08 0.24 -0.01 -0.07 0.20 -0.03 0.03 0.31 13 1 0.21 -0.25 0.11 0.20 -0.18 -0.13 -0.10 0.16 -0.13 14 1 0.00 0.08 0.24 -0.01 0.07 0.20 -0.03 -0.03 0.31 15 1 0.00 0.08 -0.24 0.01 -0.07 0.20 -0.03 -0.03 -0.31 16 1 0.21 -0.25 -0.11 -0.20 0.18 -0.13 -0.10 0.16 0.13 22 23 24 A" A' A" Frequencies -- 1081.2921 1284.8480 1286.6886 Red. masses -- 1.3312 1.3792 2.1733 Frc consts -- 0.9170 1.3415 2.1199 IR Inten -- 7.2325 0.8665 0.2279 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.04 -0.05 -0.04 0.01 -0.09 -0.04 -0.03 2 6 -0.01 0.00 0.00 0.00 0.09 0.00 0.17 0.00 0.05 3 6 0.00 -0.08 0.04 0.05 -0.04 -0.01 -0.09 0.04 -0.03 4 6 0.00 0.08 0.04 0.05 -0.04 0.01 0.09 -0.04 -0.03 5 6 0.01 0.00 0.00 0.00 0.09 0.00 -0.17 0.00 0.05 6 6 0.00 -0.08 0.04 -0.05 -0.04 -0.01 0.09 0.04 -0.03 7 1 0.16 0.18 0.06 -0.06 -0.07 -0.06 -0.02 0.02 0.12 8 1 0.03 0.00 -0.28 0.00 0.56 0.00 0.18 0.00 0.06 9 1 -0.03 0.00 -0.28 0.00 0.56 0.00 -0.18 0.00 0.06 10 1 -0.02 0.09 -0.37 -0.04 -0.21 0.18 0.07 0.43 -0.04 11 1 -0.16 -0.18 0.06 -0.06 -0.07 0.06 0.02 -0.02 0.12 12 1 0.02 -0.09 -0.37 -0.04 -0.21 -0.18 -0.07 -0.43 -0.04 13 1 0.16 -0.18 0.06 0.06 -0.07 0.06 -0.02 -0.02 0.12 14 1 0.02 0.09 -0.37 0.04 -0.21 0.18 -0.07 0.43 -0.04 15 1 -0.02 -0.09 -0.37 0.04 -0.21 -0.18 0.07 -0.43 -0.04 16 1 -0.16 0.18 0.06 0.06 -0.07 -0.06 0.02 0.02 0.12 25 26 27 A' A" A' Frequencies -- 1293.9520 1305.2623 1447.7183 Red. masses -- 2.0195 1.2586 1.3209 Frc consts -- 1.9922 1.2634 1.6311 IR Inten -- 0.5669 0.0000 4.0010 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 0.02 -0.05 -0.04 -0.02 0.03 -0.01 0.01 2 6 -0.17 0.00 -0.04 0.00 0.05 0.00 0.00 0.11 0.00 3 6 0.09 -0.02 0.02 0.05 -0.04 0.02 -0.03 -0.01 -0.01 4 6 0.09 -0.02 -0.02 -0.05 0.04 0.02 -0.03 -0.01 0.01 5 6 -0.17 0.00 0.04 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 0.09 0.02 -0.02 0.05 0.04 -0.02 0.03 -0.01 -0.01 7 1 -0.01 -0.04 -0.09 -0.05 -0.03 0.01 -0.27 -0.20 -0.06 8 1 -0.17 0.00 -0.03 0.00 0.63 0.00 0.00 -0.41 0.00 9 1 -0.17 0.00 0.03 0.00 -0.63 0.00 0.00 -0.41 0.00 10 1 0.06 0.41 -0.16 0.05 0.19 -0.04 0.03 -0.20 -0.02 11 1 -0.01 -0.04 0.09 0.05 0.03 0.01 -0.27 -0.20 0.06 12 1 0.06 0.41 0.16 -0.05 -0.19 -0.04 0.03 -0.20 0.02 13 1 -0.01 0.04 -0.09 0.05 -0.03 -0.01 0.27 -0.20 0.06 14 1 0.06 -0.41 0.16 0.05 -0.19 0.04 -0.03 -0.20 -0.02 15 1 0.06 -0.41 -0.16 -0.05 0.19 0.04 -0.03 -0.20 0.02 16 1 -0.01 0.04 0.09 -0.05 0.03 -0.01 0.27 -0.20 -0.06 28 29 30 A" A" A' Frequencies -- 1460.1360 1542.4934 1556.7188 Red. masses -- 1.1880 1.3407 1.2924 Frc consts -- 1.4923 1.8794 1.8452 IR Inten -- 0.0000 0.3408 5.4701 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.04 0.07 0.01 -0.04 -0.06 -0.01 2 6 0.00 0.08 0.00 -0.04 0.00 -0.02 0.03 0.00 0.02 3 6 -0.02 0.01 0.01 0.04 -0.07 0.01 -0.04 0.06 -0.01 4 6 0.02 -0.01 0.01 -0.04 0.07 0.01 -0.04 0.06 0.01 5 6 0.00 -0.08 0.00 0.04 0.00 -0.02 0.03 0.00 -0.02 6 6 -0.02 -0.01 -0.01 -0.04 -0.07 0.01 -0.04 -0.06 0.01 7 1 -0.31 -0.20 -0.03 -0.34 -0.16 -0.03 0.33 0.16 0.02 8 1 0.00 -0.24 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 9 1 0.00 0.24 0.00 0.05 0.00 0.00 0.04 0.00 0.00 10 1 -0.03 0.28 0.05 -0.07 0.31 0.05 -0.06 0.31 0.07 11 1 0.31 0.20 -0.03 0.34 0.16 -0.03 0.33 0.16 -0.02 12 1 0.03 -0.28 0.05 0.07 -0.31 0.05 -0.06 0.31 -0.07 13 1 0.31 -0.19 0.03 -0.34 0.16 -0.03 0.33 -0.16 0.02 14 1 -0.03 -0.28 -0.05 0.07 0.31 0.05 -0.06 -0.31 -0.07 15 1 0.03 0.28 -0.05 -0.07 -0.31 0.05 -0.06 -0.31 0.07 16 1 -0.31 0.19 0.03 0.34 -0.16 -0.03 0.33 -0.16 -0.02 31 32 33 A' A" A" Frequencies -- 1575.2193 1639.2829 3134.9675 Red. masses -- 1.8793 3.4708 1.0843 Frc consts -- 2.7475 5.4953 6.2788 IR Inten -- 0.2023 0.0000 8.5659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 0.01 0.04 0.14 0.02 0.00 0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 0.06 0.00 0.01 3 6 0.03 -0.09 -0.01 -0.04 0.14 -0.02 0.00 -0.01 0.00 4 6 0.03 -0.09 0.01 0.04 -0.14 -0.02 0.00 0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 -0.06 0.00 0.01 6 6 -0.03 -0.09 -0.01 -0.04 -0.14 0.02 0.00 -0.01 0.00 7 1 0.26 0.05 -0.05 -0.20 0.01 0.01 0.06 -0.10 0.02 8 1 0.00 -0.27 0.00 0.00 0.35 0.00 -0.67 0.00 -0.12 9 1 0.00 -0.27 0.00 0.00 -0.35 0.00 0.67 0.00 -0.12 10 1 -0.06 0.33 0.09 -0.09 0.29 0.02 0.03 0.00 0.00 11 1 0.26 0.05 0.05 0.20 -0.01 0.01 -0.06 0.10 0.02 12 1 -0.06 0.33 -0.09 0.09 -0.29 0.02 -0.03 0.00 0.00 13 1 -0.26 0.05 0.05 0.20 0.01 -0.01 0.06 0.10 0.02 14 1 0.06 0.33 0.09 -0.09 -0.29 -0.02 -0.03 0.00 0.00 15 1 0.06 0.33 -0.09 0.09 0.29 -0.02 0.03 0.00 0.00 16 1 -0.26 0.05 -0.05 -0.20 -0.01 -0.01 -0.06 -0.10 0.02 34 35 36 A' A" A" Frequencies -- 3138.1728 3147.8006 3151.7755 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2990 6.1781 6.2128 IR Inten -- 33.3435 0.0000 10.7329 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.02 0.03 0.00 0.02 0.03 0.00 2 6 -0.06 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 0.00 0.01 0.00 -0.02 0.03 0.00 0.02 -0.03 0.00 4 6 0.00 0.01 0.00 0.02 -0.03 0.00 -0.02 0.03 0.00 5 6 -0.06 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.01 0.00 -0.02 -0.03 0.00 -0.02 -0.03 0.00 7 1 -0.05 0.09 -0.02 0.16 -0.26 0.06 0.15 -0.25 0.06 8 1 0.68 0.00 0.12 0.00 0.00 0.00 0.12 0.00 0.02 9 1 0.68 0.00 -0.12 0.00 0.00 0.00 -0.12 0.00 0.02 10 1 0.01 0.00 0.00 0.39 0.02 0.00 0.39 0.02 -0.01 11 1 -0.05 0.09 0.02 -0.16 0.26 0.06 -0.15 0.25 0.06 12 1 0.01 0.00 0.00 -0.39 -0.02 0.00 -0.39 -0.02 -0.01 13 1 -0.05 -0.09 -0.02 -0.16 -0.26 -0.06 0.15 0.25 0.06 14 1 0.01 0.00 0.00 0.39 -0.02 0.00 -0.39 0.02 -0.01 15 1 0.01 0.00 0.00 -0.39 0.02 0.00 0.39 -0.02 -0.01 16 1 -0.05 -0.09 0.02 0.16 0.26 -0.06 -0.15 -0.25 0.06 37 38 39 A' A' A" Frequencies -- 3157.2722 3162.9025 3226.1272 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1977 6.2456 6.8469 IR Inten -- 31.5517 5.2525 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.01 -0.02 -0.03 0.00 0.04 -0.03 0.01 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.03 0.01 -0.02 0.03 0.00 -0.04 -0.03 -0.01 4 6 -0.02 0.03 -0.01 -0.02 0.03 0.00 0.04 0.03 -0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.03 0.01 -0.02 -0.03 0.00 -0.04 0.03 0.01 7 1 0.17 -0.29 0.07 -0.17 0.28 -0.06 -0.19 0.33 -0.08 8 1 0.00 0.00 0.00 -0.10 0.00 -0.02 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.10 0.00 0.02 0.00 0.00 0.00 10 1 -0.37 -0.02 0.00 0.36 0.02 -0.01 0.31 0.03 0.00 11 1 0.17 -0.29 -0.07 -0.17 0.28 0.06 0.19 -0.33 -0.08 12 1 -0.37 -0.02 0.00 0.36 0.02 0.01 -0.31 -0.03 0.00 13 1 -0.17 -0.29 -0.07 -0.17 -0.28 -0.06 0.19 0.33 0.08 14 1 0.37 -0.02 0.00 0.36 -0.02 0.01 0.31 -0.03 0.00 15 1 0.37 -0.02 0.00 0.36 -0.02 -0.01 -0.31 0.03 0.00 16 1 -0.17 -0.29 0.07 -0.17 -0.28 0.06 -0.19 -0.33 0.08 40 41 42 A" A' A' Frequencies -- 3227.2217 3237.4410 3241.2156 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8457 6.8843 6.8972 IR Inten -- 1.2061 14.5803 48.4602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.01 -0.04 0.02 -0.01 0.04 -0.02 0.01 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.04 -0.03 -0.01 0.04 0.02 0.01 0.04 0.02 0.01 4 6 0.04 0.03 -0.01 0.04 0.02 -0.01 0.04 0.02 -0.01 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.04 -0.03 -0.01 -0.04 0.02 0.01 0.04 -0.02 -0.01 7 1 0.18 -0.33 0.07 0.17 -0.31 0.07 -0.17 0.30 -0.07 8 1 0.11 0.00 0.02 0.00 0.00 0.00 -0.10 0.00 -0.02 9 1 -0.11 0.00 0.02 0.00 0.00 0.00 -0.10 0.00 0.02 10 1 -0.31 -0.03 0.00 0.34 0.03 0.00 -0.34 -0.03 0.00 11 1 -0.18 0.33 0.07 0.17 -0.31 -0.07 -0.17 0.30 0.07 12 1 0.31 0.03 0.00 0.34 0.03 0.00 -0.34 -0.03 0.00 13 1 0.18 0.33 0.07 -0.17 -0.31 -0.07 -0.17 -0.30 -0.07 14 1 0.31 -0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 15 1 -0.31 0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 16 1 -0.18 -0.33 0.07 -0.17 -0.31 0.07 -0.17 -0.30 0.07 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 -- 406.27414 505.94061 791.44169 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21319 0.17119 0.10944 Rotational constants (GHZ): 4.44218 3.56710 2.28032 1 imaginary frequencies ignored. Zero-point vibrational energy 369541.9 (Joules/Mol) 88.32264 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.04 376.53 488.17 553.75 577.80 (Kelvin) 581.21 628.93 1075.44 1107.02 1126.81 1196.59 1244.39 1382.18 1412.71 1423.51 1457.53 1467.77 1492.61 1497.41 1553.93 1555.74 1848.61 1851.26 1861.71 1877.98 2082.94 2100.81 2219.30 2239.77 2266.39 2358.56 4510.51 4515.13 4528.98 4534.70 4542.60 4550.71 4641.67 4643.25 4657.95 4663.38 Zero-point correction= 0.140751 (Hartree/Particle) Thermal correction to Energy= 0.147085 Thermal correction to Enthalpy= 0.148030 Thermal correction to Gibbs Free Energy= 0.111341 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= -234.431752 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.298 24.518 77.217 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 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 0.611827D-51 -51.213371 -117.923145 Total V=0 0.336896D+14 13.527496 31.148211 Vib (Bot) 0.144983D-63 -63.838684 -146.994001 Vib (Bot) 1 0.150177D+01 0.176603 0.406642 Vib (Bot) 2 0.741560D+00 -0.129854 -0.299000 Vib (Bot) 3 0.547509D+00 -0.261609 -0.602377 Vib (Bot) 4 0.468173D+00 -0.329594 -0.758918 Vib (Bot) 5 0.443305D+00 -0.353298 -0.813498 Vib (Bot) 6 0.439941D+00 -0.356605 -0.821114 Vib (Bot) 7 0.396372D+00 -0.401897 -0.925403 Vib (V=0) 0.798332D+01 0.902184 2.077354 Vib (V=0) 1 0.208282D+01 0.318651 0.733720 Vib (V=0) 2 0.139438D+01 0.144380 0.332448 Vib (V=0) 3 0.124146D+01 0.093933 0.216290 Vib (V=0) 4 0.118497D+01 0.073708 0.169719 Vib (V=0) 5 0.116822D+01 0.067525 0.155482 Vib (V=0) 6 0.116599D+01 0.066696 0.153574 Vib (V=0) 7 0.113805D+01 0.056162 0.129318 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144383D+06 5.159515 11.880223 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002387 0.000000968 0.000003578 2 6 -0.000006472 0.000002125 0.000013063 3 6 0.000000581 -0.000001719 0.000000950 4 6 0.000000581 -0.000001719 -0.000000950 5 6 -0.000006472 0.000002125 -0.000013063 6 6 0.000002387 0.000000968 -0.000003578 7 1 0.000000147 -0.000006535 -0.000000719 8 1 0.000007631 -0.000003683 -0.000001917 9 1 0.000007631 -0.000003683 0.000001917 10 1 -0.000005102 0.000001812 -0.000001226 11 1 0.000000147 -0.000006535 0.000000719 12 1 -0.000005102 0.000001812 0.000001226 13 1 0.000005532 0.000004002 0.000000404 14 1 -0.000004704 0.000003030 0.000002551 15 1 -0.000004704 0.000003030 -0.000002551 16 1 0.000005532 0.000004002 -0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013063 RMS 0.000004448 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009713 RMS 0.000003172 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03655 0.00233 0.00720 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 0.36166 0.36386 0.37921 0.43334 Eigenvalues --- 0.43574 0.51524 Eigenvectors required to have negative eigenvalues: R2 R7 D21 D34 D41 1 0.57599 -0.57599 0.11797 -0.11797 -0.11796 D6 D18 D33 D38 D5 1 0.11796 0.11570 -0.11570 -0.11570 0.11570 Angle between quadratic step and forces= 56.26 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004976 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.82D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63282 0.00000 0.00000 0.00000 0.00000 2.63281 R2 4.17001 0.00001 0.00000 0.00021 0.00021 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 2.63282 0.00000 0.00000 -0.00001 -0.00001 2.63281 R6 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R7 4.16998 0.00001 0.00000 0.00025 0.00025 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 2.63282 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 2.63282 0.00000 0.00000 0.00000 0.00000 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 1.80631 0.00000 0.00000 0.00001 0.00001 1.80632 A2 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A3 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A4 1.77943 0.00000 0.00000 -0.00001 -0.00001 1.77942 A5 1.57966 0.00000 0.00000 -0.00003 -0.00003 1.57963 A6 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 A7 2.13403 -0.00001 0.00000 -0.00001 -0.00001 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 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A11 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A12 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A13 1.77941 0.00000 0.00000 0.00001 0.00001 1.77942 A14 1.57966 0.00000 0.00000 -0.00002 -0.00002 1.57963 A15 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 A16 1.80632 0.00000 0.00000 0.00000 0.00000 1.80632 A17 1.57966 0.00000 0.00000 -0.00002 -0.00002 1.57963 A18 1.77941 0.00000 0.00000 0.00001 0.00001 1.77942 A19 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A20 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A21 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 A22 2.13403 -0.00001 0.00000 -0.00001 -0.00001 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 1.80631 0.00000 0.00000 0.00001 0.00001 1.80632 A26 1.57966 0.00000 0.00000 -0.00003 -0.00003 1.57963 A27 1.77943 0.00000 0.00000 -0.00001 -0.00001 1.77942 A28 2.07589 0.00000 0.00000 0.00000 0.00000 2.07589 A29 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A30 1.99712 0.00000 0.00000 0.00001 0.00001 1.99713 D1 1.12037 0.00000 0.00000 0.00000 0.00000 1.12038 D2 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D3 3.08344 0.00000 0.00000 0.00000 0.00000 3.08345 D4 0.31773 0.00000 0.00000 -0.00002 -0.00002 0.31772 D5 -0.59402 0.00000 0.00000 0.00003 0.00003 -0.59399 D6 2.92346 0.00000 0.00000 0.00001 0.00001 2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09413 0.00000 0.00000 0.00001 0.00001 -2.09413 D9 2.17975 0.00000 0.00000 0.00001 0.00001 2.17976 D10 -2.17975 0.00000 0.00000 -0.00001 -0.00001 -2.17976 D11 2.00930 0.00000 0.00000 0.00000 0.00000 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09413 0.00000 0.00000 -0.00001 -0.00001 2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00930 0.00000 0.00000 0.00000 0.00000 -2.00930 D16 -1.12038 0.00000 0.00000 0.00000 0.00000 -1.12038 D17 -3.08343 0.00000 0.00000 -0.00001 -0.00001 -3.08345 D18 0.59401 0.00000 0.00000 -0.00003 -0.00003 0.59399 D19 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D20 -0.31772 0.00000 0.00000 0.00000 0.00000 -0.31772 D21 -2.92346 0.00000 0.00000 -0.00001 -0.00001 -2.92347 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09413 0.00000 0.00000 -0.00001 -0.00001 2.09413 D24 -2.17975 0.00000 0.00000 -0.00001 -0.00001 -2.17976 D25 2.17975 0.00000 0.00000 0.00001 0.00001 2.17976 D26 -2.00930 0.00000 0.00000 0.00000 0.00000 -2.00930 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09413 0.00000 0.00000 0.00001 0.00001 -2.09413 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00930 0.00000 0.00000 0.00000 0.00000 2.00930 D31 1.12038 0.00000 0.00000 0.00000 0.00000 1.12038 D32 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D33 -0.59401 0.00000 0.00000 0.00003 0.00003 -0.59399 D34 2.92346 0.00000 0.00000 0.00001 0.00001 2.92347 D35 3.08343 0.00000 0.00000 0.00001 0.00001 3.08345 D36 0.31772 0.00000 0.00000 0.00000 0.00000 0.31772 D37 -1.12037 0.00000 0.00000 0.00000 0.00000 -1.12038 D38 0.59402 0.00000 0.00000 -0.00003 -0.00003 0.59399 D39 -3.08344 0.00000 0.00000 0.00000 0.00000 -3.08345 D40 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D41 -2.92346 0.00000 0.00000 -0.00001 -0.00001 -2.92347 D42 -0.31773 0.00000 0.00000 0.00002 0.00002 -0.31772 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000153 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-2.847397D-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) 2.2067 -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) 2.2067 -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) 103.494 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7245 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9397 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9538 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.508 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4264 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2708 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1461 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1459 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4944 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7247 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9398 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9529 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5076 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4265 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4944 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5076 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9529 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9398 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7247 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4265 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2708 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1459 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1461 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.494 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.508 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9538 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9397 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7245 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4264 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1927 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2707 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6682 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2048 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0348 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5017 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.985 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8907 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8907 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1243 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.985 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1243 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.1929 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6676 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.0344 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.2706 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.2041 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.5021 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.985 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8907 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.8907 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1243 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.985 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.1243 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.1929 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.2706 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0344 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.5021 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6676 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.2041 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1927 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0348 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6682 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.2707 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.5017 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.2048 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RB3LYP|6-31G(d)|C6H10|YLL113|08-De c-2015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||boat_TS_6-31Gopt||0,1|C,0.6963880648,1.0173697937,1.10333800 43|C,-0.3698763512,0.1816230095,1.4284392284|C,-0.3791302652,-1.173112 8266,1.1033286657|C,-0.3791302652,-1.1731128266,-1.1033286657|C,-0.369 8763512,0.1816230095,-1.4284392284|C,0.6963880648,1.0173697937,-1.1033 380043|H,0.6370466581,2.0791299394,1.3284788321|H,-1.3349119613,0.6554 49998,1.614917178|H,-1.3349119613,0.655449998,-1.614917178|H,1.7045886 545,0.6115568147,-1.1129739979|H,0.6370466581,2.0791299394,-1.32847883 21|H,1.7045886545,0.6115568147,1.1129739979|H,-1.2555300702,-1.7754309 434,1.3284516896|H,0.5584834026,-1.722688341,1.1129567682|H,0.55848340 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File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 17:06:00 2015.