Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4144. 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 02-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\Chair\JS_CHAIRBOND_TS_OPT dfreq.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt=(calcfc,ts,modredundant) freq b3lyp/6-31g(d) geom=connectivity -------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=120,26=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=4,14=-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=1,14=-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; ------------------------- JS_CHAIR_ts_bond_optdfreq ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.41261 -0.00004 -0.27756 H 1.80458 -0.00013 -1.27949 C 0.97715 -1.20615 0.25681 C 0.97712 1.20619 0.25667 H 0.82309 1.2784 1.31737 H 1.30069 2.12568 -0.19896 H 0.82275 -1.27821 1.31745 H 1.30059 -2.12574 -0.1987 C -1.41261 -0.00004 0.27756 H -1.80458 -0.00013 1.27949 C -0.97715 -1.20615 -0.25681 C -0.97712 1.20619 -0.25667 H -0.82309 1.2784 -1.31737 H -1.30069 2.12568 0.19896 H -0.82275 -1.27821 -1.31745 H -1.30059 -2.12574 0.1987 Add virtual bond connecting atoms C11 and C3 Dist= 3.82D+00. Add virtual bond connecting atoms C12 and C4 Dist= 3.82D+00. The following ModRedundant input section has been read: B 3 11 D B 4 12 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,7) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.076 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.0207 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0743 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.076 calculate D2E/DX2 analytically ! ! R9 R(4,12) 2.0205 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3892 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(11,15) 1.0742 calculate D2E/DX2 analytically ! ! R14 R(11,16) 1.076 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1871 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.1891 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.5074 calculate D2E/DX2 analytically ! ! A4 A(1,3,7) 118.887 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 119.0093 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 101.8527 calculate D2E/DX2 analytically ! ! A7 A(7,3,8) 113.819 calculate D2E/DX2 analytically ! ! A8 A(7,3,11) 96.4274 calculate D2E/DX2 analytically ! ! A9 A(8,3,11) 100.5514 calculate D2E/DX2 analytically ! ! A10 A(1,4,5) 118.881 calculate D2E/DX2 analytically ! ! A11 A(1,4,6) 119.0039 calculate D2E/DX2 analytically ! ! A12 A(1,4,12) 101.8582 calculate D2E/DX2 analytically ! ! A13 A(5,4,6) 113.8154 calculate D2E/DX2 analytically ! ! A14 A(5,4,12) 96.4402 calculate D2E/DX2 analytically ! ! A15 A(6,4,12) 100.5603 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1871 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 118.1891 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 120.5073 calculate D2E/DX2 analytically ! ! A19 A(3,11,9) 101.8527 calculate D2E/DX2 analytically ! ! A20 A(3,11,15) 96.4274 calculate D2E/DX2 analytically ! ! A21 A(3,11,16) 100.5514 calculate D2E/DX2 analytically ! ! A22 A(9,11,15) 118.887 calculate D2E/DX2 analytically ! ! A23 A(9,11,16) 119.0093 calculate D2E/DX2 analytically ! ! A24 A(15,11,16) 113.819 calculate D2E/DX2 analytically ! ! A25 A(4,12,9) 101.8582 calculate D2E/DX2 analytically ! ! A26 A(4,12,13) 96.4402 calculate D2E/DX2 analytically ! ! A27 A(4,12,14) 100.5603 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 118.8811 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 119.0038 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 113.8155 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,7) 164.4959 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) 18.0509 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -91.2377 calculate D2E/DX2 analytically ! ! D4 D(4,1,3,7) -35.8154 calculate D2E/DX2 analytically ! ! D5 D(4,1,3,8) 177.7396 calculate D2E/DX2 analytically ! ! D6 D(4,1,3,11) 68.451 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,5) -164.4743 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -18.0581 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,12) 91.2427 calculate D2E/DX2 analytically ! ! D10 D(3,1,4,5) 35.8374 calculate D2E/DX2 analytically ! ! D11 D(3,1,4,6) -177.7464 calculate D2E/DX2 analytically ! ! D12 D(3,1,4,12) -68.4456 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,9) -54.9728 calculate D2E/DX2 analytically ! ! D14 D(1,3,11,15) 66.3845 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,16) -177.8698 calculate D2E/DX2 analytically ! ! D16 D(7,3,11,9) 66.3845 calculate D2E/DX2 analytically ! ! D17 D(7,3,11,15) -172.2583 calculate D2E/DX2 analytically ! ! D18 D(7,3,11,16) -56.5126 calculate D2E/DX2 analytically ! ! D19 D(8,3,11,9) -177.8698 calculate D2E/DX2 analytically ! ! D20 D(8,3,11,15) -56.5126 calculate D2E/DX2 analytically ! ! D21 D(8,3,11,16) 59.2331 calculate D2E/DX2 analytically ! ! D22 D(1,4,12,9) 54.9559 calculate D2E/DX2 analytically ! ! D23 D(1,4,12,13) -66.4006 calculate D2E/DX2 analytically ! ! D24 D(1,4,12,14) 177.8522 calculate D2E/DX2 analytically ! ! D25 D(5,4,12,9) -66.4005 calculate D2E/DX2 analytically ! ! D26 D(5,4,12,13) 172.243 calculate D2E/DX2 analytically ! ! D27 D(5,4,12,14) 56.4958 calculate D2E/DX2 analytically ! ! D28 D(6,4,12,9) 177.8523 calculate D2E/DX2 analytically ! ! D29 D(6,4,12,13) 56.4959 calculate D2E/DX2 analytically ! ! D30 D(6,4,12,14) -59.2513 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,3) -91.2376 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,15) 164.4959 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,16) 18.0509 calculate D2E/DX2 analytically ! ! D34 D(12,9,11,3) 68.451 calculate D2E/DX2 analytically ! ! D35 D(12,9,11,15) -35.8154 calculate D2E/DX2 analytically ! ! D36 D(12,9,11,16) 177.7396 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,4) 91.2426 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,13) -164.4743 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,14) -18.0581 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,4) -68.4456 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,13) 35.8374 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,14) -177.7464 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412614 -0.000040 -0.277556 2 1 0 1.804584 -0.000125 -1.279486 3 6 0 0.977153 -1.206150 0.256806 4 6 0 0.977123 1.206191 0.256666 5 1 0 0.823086 1.278396 1.317366 6 1 0 1.300691 2.125675 -0.198963 7 1 0 0.822745 -1.278214 1.317446 8 1 0 1.300585 -2.125739 -0.198695 9 6 0 -1.412614 -0.000040 0.277556 10 1 0 -1.804583 -0.000125 1.279486 11 6 0 -0.977153 -1.206150 -0.256806 12 6 0 -0.977123 1.206191 -0.256667 13 1 0 -0.823086 1.278396 -1.317367 14 1 0 -1.300691 2.125675 0.198963 15 1 0 -0.822745 -1.278214 -1.317446 16 1 0 -1.300585 -2.125739 0.198695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075874 0.000000 3 C 1.389198 2.121163 0.000000 4 C 1.389258 2.121239 2.412341 0.000000 5 H 2.127374 3.056402 2.705826 1.074256 0.000000 6 H 2.130110 2.437307 3.378381 1.075986 1.801455 7 H 2.127371 3.056399 1.074240 2.705800 2.556610 8 H 2.130109 2.437285 1.075980 3.378423 3.756938 9 C 2.879247 3.574177 2.676961 2.676989 2.777401 10 H 3.574176 4.424299 3.199754 3.199882 2.922447 11 C 2.676961 3.199755 2.020670 3.146782 3.448456 12 C 2.676989 3.199883 3.146782 2.020542 2.392393 13 H 2.777402 2.922448 3.448456 2.392393 3.106719 14 H 3.479620 4.043213 4.036456 2.457075 2.545415 15 H 2.777036 2.921953 2.392299 3.448133 4.023338 16 H 3.479491 4.042936 2.457053 4.036468 4.165278 6 7 8 9 10 6 H 0.000000 7 H 3.756912 0.000000 8 H 4.251414 1.801475 0.000000 9 C 3.479620 2.777036 3.479491 0.000000 10 H 4.043212 2.921952 4.042935 1.075873 0.000000 11 C 4.036456 2.392299 2.457053 1.389198 2.121162 12 C 2.457075 3.448134 4.036468 1.389259 2.121239 13 H 2.545415 4.023339 4.165278 2.127374 3.056403 14 H 2.631641 4.164906 4.999929 2.130110 2.437306 15 H 4.164906 3.106492 2.545277 2.127371 3.056399 16 H 4.999929 2.545277 2.631350 2.130109 2.437285 11 12 13 14 15 11 C 0.000000 12 C 2.412341 0.000000 13 H 2.705826 1.074256 0.000000 14 H 3.378381 1.075986 1.801456 0.000000 15 H 1.074240 2.705800 2.556610 3.756912 0.000000 16 H 1.075980 3.378423 3.756938 4.251414 1.801475 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265280 1.414971 -0.000040 2 1 0 -1.263769 1.815625 -0.000125 3 6 0 0.265281 0.974886 -1.206150 4 6 0 0.265140 0.974858 1.206191 5 1 0 1.324463 0.811617 1.278396 6 1 0 -0.187662 1.302369 2.125675 7 1 0 1.324540 0.811275 -1.278214 8 1 0 -0.187395 1.302261 -2.125739 9 6 0 0.265280 -1.414971 -0.000040 10 1 0 1.263769 -1.815625 -0.000125 11 6 0 -0.265281 -0.974886 -1.206150 12 6 0 -0.265140 -0.974858 1.206191 13 1 0 -1.324463 -0.811617 1.278396 14 1 0 0.187662 -1.302369 2.125675 15 1 0 -1.324540 -0.811275 -1.278214 16 1 0 0.187395 -1.302261 -2.125739 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907478 4.0332290 2.4714185 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 B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7552374963 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= 2.86D-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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (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) = -234.554470609 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 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= 1.34D-01 2.09D-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= 2.51D-02 7.26D-02. 24 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 2.05D-04 2.96D-03. 24 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 1.63D-06 2.73D-04. 24 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 4.28D-09 1.09D-05. 24 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 5.82D-12 5.44D-07. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.14D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 148 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) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18064 -10.18063 -10.18063 -10.18062 -10.16428 Alpha occ. eigenvalues -- -10.16428 -0.80946 -0.75413 -0.69866 -0.63360 Alpha occ. eigenvalues -- -0.55682 -0.54557 -0.47459 -0.45427 -0.43562 Alpha occ. eigenvalues -- -0.40540 -0.37427 -0.36276 -0.35923 -0.35147 Alpha occ. eigenvalues -- -0.33792 -0.25141 -0.19866 Alpha virt. eigenvalues -- 0.00317 0.05036 0.11103 0.11485 0.13348 Alpha virt. eigenvalues -- 0.14415 0.15289 0.15851 0.19328 0.19532 Alpha virt. eigenvalues -- 0.20367 0.20553 0.22951 0.31509 0.32011 Alpha virt. eigenvalues -- 0.36215 0.36529 0.50415 0.50721 0.51345 Alpha virt. eigenvalues -- 0.52542 0.57456 0.57522 0.60769 0.63213 Alpha virt. eigenvalues -- 0.63415 0.65709 0.67290 0.73326 0.75334 Alpha virt. eigenvalues -- 0.80030 0.81749 0.82569 0.85338 0.87111 Alpha virt. eigenvalues -- 0.87619 0.88488 0.91301 0.95034 0.95383 Alpha virt. eigenvalues -- 0.96022 0.97170 0.99107 1.07669 1.17186 Alpha virt. eigenvalues -- 1.18947 1.22726 1.23575 1.38017 1.39790 Alpha virt. eigenvalues -- 1.41898 1.54301 1.56246 1.56313 1.73332 Alpha virt. eigenvalues -- 1.74429 1.74789 1.79715 1.81781 1.90163 Alpha virt. eigenvalues -- 1.99379 2.02595 2.04822 2.07411 2.08763 Alpha virt. eigenvalues -- 2.10249 2.24486 2.27058 2.27313 2.27754 Alpha virt. eigenvalues -- 2.30195 2.30994 2.33064 2.50904 2.54264 Alpha virt. eigenvalues -- 2.60297 2.60523 2.77894 2.81352 2.86813 Alpha virt. eigenvalues -- 2.89763 4.17399 4.27043 4.28238 4.41843 Alpha virt. eigenvalues -- 4.42265 4.51019 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.786175 0.379942 0.566745 0.566643 -0.033448 -0.028271 2 H 0.379942 0.617842 -0.054913 -0.054913 0.005998 -0.007561 3 C 0.566745 -0.054913 5.088279 -0.046257 -0.009269 0.005826 4 C 0.566643 -0.054913 -0.046257 5.088256 0.377035 0.362198 5 H -0.033448 0.005998 -0.009269 0.377035 0.571788 -0.042445 6 H -0.028271 -0.007561 0.005826 0.362198 -0.042445 0.574649 7 H -0.033448 0.005999 0.377040 -0.009269 0.005317 -0.000096 8 H -0.028269 -0.007562 0.362198 0.005826 -0.000096 -0.000231 9 C -0.052411 -0.000374 -0.038303 -0.038301 -0.006975 0.001938 10 H -0.000374 0.000027 -0.001122 -0.001119 0.001548 -0.000045 11 C -0.038303 -0.001122 0.137300 -0.023403 -0.000204 0.000595 12 C -0.038301 -0.001119 -0.023403 0.137429 -0.020621 -0.008712 13 H -0.006975 0.001548 -0.000204 -0.020621 0.002258 -0.002028 14 H 0.001938 -0.000045 0.000595 -0.008712 -0.002028 -0.000770 15 H -0.006979 0.001550 -0.020622 -0.000204 0.000080 -0.000044 16 H 0.001938 -0.000045 -0.008705 0.000595 -0.000044 -0.000002 7 8 9 10 11 12 1 C -0.033448 -0.028269 -0.052411 -0.000374 -0.038303 -0.038301 2 H 0.005999 -0.007562 -0.000374 0.000027 -0.001122 -0.001119 3 C 0.377040 0.362198 -0.038303 -0.001122 0.137300 -0.023403 4 C -0.009269 0.005826 -0.038301 -0.001119 -0.023403 0.137429 5 H 0.005317 -0.000096 -0.006975 0.001548 -0.000204 -0.020621 6 H -0.000096 -0.000231 0.001938 -0.000045 0.000595 -0.008712 7 H 0.571781 -0.042448 -0.006979 0.001550 -0.020622 -0.000204 8 H -0.042448 0.574640 0.001938 -0.000045 -0.008705 0.000595 9 C -0.006979 0.001938 4.786175 0.379942 0.566745 0.566643 10 H 0.001550 -0.000045 0.379942 0.617842 -0.054913 -0.054913 11 C -0.020622 -0.008705 0.566745 -0.054913 5.088279 -0.046257 12 C -0.000204 0.000595 0.566643 -0.054913 -0.046257 5.088256 13 H 0.000080 -0.000044 -0.033448 0.005998 -0.009269 0.377035 14 H -0.000044 -0.000002 -0.028271 -0.007561 0.005826 0.362198 15 H 0.002258 -0.002028 -0.033448 0.005999 0.377040 -0.009269 16 H -0.002028 -0.000772 -0.028269 -0.007562 0.362198 0.005826 13 14 15 16 1 C -0.006975 0.001938 -0.006979 0.001938 2 H 0.001548 -0.000045 0.001550 -0.000045 3 C -0.000204 0.000595 -0.020622 -0.008705 4 C -0.020621 -0.008712 -0.000204 0.000595 5 H 0.002258 -0.002028 0.000080 -0.000044 6 H -0.002028 -0.000770 -0.000044 -0.000002 7 H 0.000080 -0.000044 0.002258 -0.002028 8 H -0.000044 -0.000002 -0.002028 -0.000772 9 C -0.033448 -0.028271 -0.033448 -0.028269 10 H 0.005998 -0.007561 0.005999 -0.007562 11 C -0.009269 0.005826 0.377040 0.362198 12 C 0.377035 0.362198 -0.009269 0.005826 13 H 0.571788 -0.042445 0.005317 -0.000096 14 H -0.042445 0.574649 -0.000096 -0.000231 15 H 0.005317 -0.000096 0.571781 -0.042448 16 H -0.000096 -0.000231 -0.042448 0.574640 Mulliken charges: 1 1 C -0.036603 2 H 0.114748 3 C -0.335186 4 C -0.335184 5 H 0.151108 6 H 0.145000 7 H 0.151112 8 H 0.145005 9 C -0.036603 10 H 0.114748 11 C -0.335186 12 C -0.335184 13 H 0.151108 14 H 0.145000 15 H 0.151112 16 H 0.145005 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078145 3 C -0.039069 4 C -0.039076 9 C 0.078145 11 C -0.039069 12 C -0.039076 APT charges: 1 1 C -0.409534 2 H 0.421675 3 C -0.870062 4 C -0.870205 5 H 0.367300 6 H 0.496805 7 H 0.367225 8 H 0.496796 9 C -0.409534 10 H 0.421675 11 C -0.870062 12 C -0.870205 13 H 0.367300 14 H 0.496805 15 H 0.367225 16 H 0.496796 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012142 3 C -0.006041 4 C -0.006100 9 C 0.012142 11 C -0.006041 12 C -0.006100 Electronic spatial extent (au): = 567.6217 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0002 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1673 YY= -42.1705 ZZ= -35.4641 XY= -1.7589 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7667 YY= -4.2365 ZZ= 2.4699 XY= -1.7589 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0027 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0003 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0013 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -90.8178 YYYY= -385.3760 ZZZZ= -312.4393 XXXY= -2.6301 XXXZ= 0.0000 YYYX= -11.8136 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.1356 XXZZ= -69.2034 YYZZ= -110.8850 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.8889 N-N= 2.317552374963D+02 E-N=-1.005905874227D+03 KE= 2.325128747858D+02 Symmetry A KE= 1.167759038151D+02 Symmetry B KE= 1.157369709707D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 77.340 -11.195 124.172 0.000 0.000 120.976 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 0.009005997 0.000005179 0.004096584 2 1 0.002567774 0.000001439 -0.009817133 3 6 -0.005822001 -0.002183655 -0.004167324 4 6 -0.005846846 0.002177217 -0.004173006 5 1 -0.000705958 0.001037291 0.009233310 6 1 0.003751161 0.008023160 -0.002744751 7 1 -0.000698194 -0.001036278 0.009242561 8 1 0.003756305 -0.008024353 -0.002743238 9 6 -0.009005997 0.000005179 -0.004096584 10 1 -0.002567774 0.000001439 0.009817133 11 6 0.005822001 -0.002183655 0.004167324 12 6 0.005846846 0.002177217 0.004173006 13 1 0.000705958 0.001037291 -0.009233310 14 1 -0.003751161 0.008023160 0.002744751 15 1 0.000698194 -0.001036278 -0.009242561 16 1 -0.003756305 -0.008024353 0.002743238 ------------------------------------------------------------------- Cartesian Forces: Max 0.009817133 RMS 0.005240253 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012679687 RMS 0.004220974 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 --- -0.03849 0.00491 0.00824 0.00999 0.01196 Eigenvalues --- 0.01536 0.02513 0.02619 0.03858 0.03978 Eigenvalues --- 0.04159 0.04305 0.05334 0.05411 0.05422 Eigenvalues --- 0.05607 0.05685 0.05846 0.06158 0.06835 Eigenvalues --- 0.06984 0.07279 0.08291 0.10895 0.11936 Eigenvalues --- 0.13778 0.14641 0.15280 0.37533 0.37934 Eigenvalues --- 0.38056 0.38169 0.38196 0.38308 0.38315 Eigenvalues --- 0.38600 0.38672 0.38734 0.38943 0.45604 Eigenvalues --- 0.49293 0.51999 Eigenvectors required to have negative eigenvalues: R9 R6 D5 D36 D11 1 0.56452 -0.56438 0.11327 0.11327 0.11327 D42 D2 D33 D8 D39 1 0.11327 0.11039 0.11039 0.11035 0.11035 RFO step: Lambda0=8.268751333D-09 Lambda=-4.49076795D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01621376 RMS(Int)= 0.00045492 Iteration 2 RMS(Cart)= 0.00033241 RMS(Int)= 0.00027406 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00027406 ClnCor: largest displacement from symmetrization is 1.20D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03311 0.01009 0.00000 0.02604 0.02604 2.05914 R2 2.62520 0.01268 0.00000 0.02844 0.02844 2.65365 R3 2.62532 0.01267 0.00000 0.02834 0.02834 2.65365 R4 2.03002 0.00929 0.00000 0.02478 0.02478 2.05480 R5 2.03331 0.00915 0.00000 0.02416 0.02416 2.05747 R6 3.81851 0.00278 0.00000 -0.04468 -0.04468 3.77383 R7 2.03005 0.00928 0.00000 0.02476 0.02476 2.05480 R8 2.03332 0.00915 0.00000 0.02415 0.02415 2.05747 R9 3.81827 0.00275 0.00000 -0.04440 -0.04440 3.77387 R10 2.03311 0.01009 0.00000 0.02604 0.02604 2.05914 R11 2.62520 0.01268 0.00000 0.02844 0.02844 2.65365 R12 2.62532 0.01267 0.00000 0.02834 0.02834 2.65365 R13 2.03002 0.00929 0.00000 0.02478 0.02478 2.05480 R14 2.03331 0.00915 0.00000 0.02416 0.02416 2.05747 R15 2.03005 0.00928 0.00000 0.02476 0.02476 2.05480 R16 2.03332 0.00915 0.00000 0.02415 0.02415 2.05747 A1 2.06275 -0.00025 0.00000 -0.00630 -0.00668 2.05608 A2 2.06279 -0.00025 0.00000 -0.00634 -0.00671 2.05608 A3 2.10325 0.00018 0.00000 -0.00433 -0.00496 2.09829 A4 2.07497 -0.00032 0.00000 -0.01075 -0.01128 2.06369 A5 2.07710 0.00005 0.00000 -0.00686 -0.00757 2.06954 A6 1.77766 0.00057 0.00000 0.02099 0.02098 1.79864 A7 1.98652 -0.00042 0.00000 -0.01481 -0.01535 1.97117 A8 1.68298 -0.00025 0.00000 0.01187 0.01200 1.69497 A9 1.75495 0.00087 0.00000 0.02455 0.02453 1.77949 A10 2.07487 -0.00032 0.00000 -0.01064 -0.01116 2.06370 A11 2.07701 0.00005 0.00000 -0.00679 -0.00749 2.06952 A12 1.77776 0.00058 0.00000 0.02091 0.02090 1.79866 A13 1.98645 -0.00041 0.00000 -0.01476 -0.01529 1.97116 A14 1.68320 -0.00026 0.00000 0.01163 0.01176 1.69496 A15 1.75511 0.00086 0.00000 0.02440 0.02438 1.77949 A16 2.06275 -0.00025 0.00000 -0.00630 -0.00668 2.05608 A17 2.06279 -0.00025 0.00000 -0.00634 -0.00671 2.05608 A18 2.10325 0.00018 0.00000 -0.00433 -0.00496 2.09829 A19 1.77766 0.00057 0.00000 0.02099 0.02098 1.79864 A20 1.68298 -0.00025 0.00000 0.01187 0.01200 1.69497 A21 1.75495 0.00087 0.00000 0.02455 0.02453 1.77949 A22 2.07497 -0.00032 0.00000 -0.01075 -0.01128 2.06369 A23 2.07710 0.00005 0.00000 -0.00686 -0.00757 2.06954 A24 1.98652 -0.00042 0.00000 -0.01481 -0.01535 1.97117 A25 1.77776 0.00058 0.00000 0.02091 0.02090 1.79866 A26 1.68320 -0.00026 0.00000 0.01163 0.01176 1.69496 A27 1.75511 0.00086 0.00000 0.02440 0.02438 1.77949 A28 2.07487 -0.00032 0.00000 -0.01064 -0.01116 2.06370 A29 2.07701 0.00005 0.00000 -0.00679 -0.00749 2.06952 A30 1.98645 -0.00041 0.00000 -0.01476 -0.01529 1.97116 D1 2.87099 -0.00010 0.00000 -0.00801 -0.00784 2.86316 D2 0.31505 0.00130 0.00000 0.05631 0.05610 0.37114 D3 -1.59240 -0.00016 0.00000 0.01542 0.01538 -1.57702 D4 -0.62510 -0.00115 0.00000 -0.06261 -0.06237 -0.68746 D5 3.10214 0.00024 0.00000 0.00171 0.00157 3.10371 D6 1.19470 -0.00122 0.00000 -0.03918 -0.03915 1.15555 D7 -2.87062 0.00009 0.00000 0.00770 0.00753 -2.86309 D8 -0.31517 -0.00130 0.00000 -0.05613 -0.05592 -0.37109 D9 1.59249 0.00016 0.00000 -0.01544 -0.01541 1.57708 D10 0.62548 0.00115 0.00000 0.06229 0.06205 0.68753 D11 -3.10226 -0.00024 0.00000 -0.00154 -0.00140 -3.10365 D12 -1.19460 0.00121 0.00000 0.03915 0.03912 -1.15548 D13 -0.95946 0.00067 0.00000 0.01223 0.01249 -0.94697 D14 1.15863 0.00040 0.00000 0.01008 0.01023 1.16886 D15 -3.10441 0.00008 0.00000 0.00306 0.00309 -3.10133 D16 1.15863 0.00040 0.00000 0.01008 0.01023 1.16886 D17 -3.00647 0.00012 0.00000 0.00793 0.00798 -2.99850 D18 -0.98633 -0.00019 0.00000 0.00091 0.00083 -0.98550 D19 -3.10441 0.00008 0.00000 0.00306 0.00309 -3.10133 D20 -0.98633 -0.00019 0.00000 0.00091 0.00083 -0.98550 D21 1.03381 -0.00050 0.00000 -0.00611 -0.00632 1.02749 D22 0.95916 -0.00066 0.00000 -0.01208 -0.01234 0.94682 D23 -1.15891 -0.00039 0.00000 -0.00995 -0.01011 -1.16902 D24 3.10411 -0.00008 0.00000 -0.00290 -0.00293 3.10118 D25 -1.15891 -0.00039 0.00000 -0.00995 -0.01011 -1.16902 D26 3.00621 -0.00013 0.00000 -0.00783 -0.00788 2.99833 D27 0.98604 0.00019 0.00000 -0.00078 -0.00070 0.98534 D28 3.10411 -0.00008 0.00000 -0.00290 -0.00293 3.10118 D29 0.98604 0.00019 0.00000 -0.00078 -0.00070 0.98534 D30 -1.03413 0.00050 0.00000 0.00627 0.00648 -1.02765 D31 -1.59240 -0.00016 0.00000 0.01542 0.01538 -1.57702 D32 2.87099 -0.00010 0.00000 -0.00801 -0.00784 2.86316 D33 0.31505 0.00130 0.00000 0.05631 0.05610 0.37114 D34 1.19470 -0.00122 0.00000 -0.03918 -0.03915 1.15555 D35 -0.62510 -0.00115 0.00000 -0.06261 -0.06237 -0.68746 D36 3.10214 0.00024 0.00000 0.00171 0.00157 3.10371 D37 1.59249 0.00016 0.00000 -0.01544 -0.01541 1.57708 D38 -2.87062 0.00009 0.00000 0.00770 0.00753 -2.86309 D39 -0.31517 -0.00130 0.00000 -0.05613 -0.05592 -0.37109 D40 -1.19460 0.00121 0.00000 0.03915 0.03912 -1.15548 D41 0.62548 0.00115 0.00000 0.06229 0.06205 0.68753 D42 -3.10226 -0.00024 0.00000 -0.00154 -0.00140 -3.10365 Item Value Threshold Converged? Maximum Force 0.012680 0.000450 NO RMS Force 0.004221 0.000300 NO Maximum Displacement 0.036683 0.001800 NO RMS Displacement 0.016075 0.001200 NO Predicted change in Energy=-2.371684D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.430012 -0.000019 -0.274285 2 1 0 1.818104 -0.000051 -1.292482 3 6 0 0.966675 -1.217480 0.250139 4 6 0 0.966701 1.217485 0.250076 5 1 0 0.827539 1.294709 1.325721 6 1 0 1.316203 2.145087 -0.200276 7 1 0 0.827454 -1.294613 1.325781 8 1 0 1.316184 -2.145123 -0.200120 9 6 0 -1.430012 -0.000019 0.274285 10 1 0 -1.818104 -0.000051 1.292482 11 6 0 -0.966675 -1.217480 -0.250139 12 6 0 -0.966701 1.217485 -0.250076 13 1 0 -0.827539 1.294709 -1.325721 14 1 0 -1.316203 2.145087 0.200276 15 1 0 -0.827454 -1.294613 -1.325781 16 1 0 -1.316184 -2.145123 0.200120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089651 0.000000 3 C 1.404249 2.141669 0.000000 4 C 1.404253 2.141673 2.434965 0.000000 5 H 2.144601 3.084252 2.736299 1.087356 0.000000 6 H 2.149397 2.458950 3.410557 1.088767 1.814001 7 H 2.144589 3.084247 1.087354 2.736269 2.589323 8 H 2.149402 2.458966 1.088766 3.410564 3.794656 9 C 2.912159 3.606247 2.688290 2.688333 2.806845 10 H 3.606247 4.461395 3.213037 3.213120 2.945664 11 C 2.688290 3.213037 1.997027 3.149160 3.466069 12 C 2.688333 3.213120 3.149160 1.997046 2.389225 13 H 2.806845 2.945664 3.466069 2.389225 3.125609 14 H 3.516871 4.080909 4.064588 2.464665 2.566203 15 H 2.806737 2.945501 2.389219 3.465970 4.058825 16 H 3.516835 4.080804 2.464643 4.064627 4.206540 6 7 8 9 10 6 H 0.000000 7 H 3.794636 0.000000 8 H 4.290210 1.814001 0.000000 9 C 3.516871 2.806737 3.516835 0.000000 10 H 4.080909 2.945501 4.080804 1.089651 0.000000 11 C 4.064588 2.389219 2.464643 1.404249 2.141669 12 C 2.464665 3.465970 4.064627 1.404253 2.141673 13 H 2.566203 4.058825 4.206540 2.144601 3.084252 14 H 2.662706 4.206372 5.049325 2.149397 2.458950 15 H 4.206372 3.125620 2.566255 2.144589 3.084247 16 H 5.049325 2.566255 2.662622 2.149402 2.458966 11 12 13 14 15 11 C 0.000000 12 C 2.434965 0.000000 13 H 2.736299 1.087356 0.000000 14 H 3.410557 1.088767 1.814001 0.000000 15 H 1.087354 2.736269 2.589323 3.794636 0.000000 16 H 1.088766 3.410564 3.794656 4.290210 1.814001 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.259827 1.432710 -0.000016 2 1 0 -1.274052 1.831066 -0.000048 3 6 0 0.259890 0.964099 -1.217477 4 6 0 0.259827 0.964125 1.217488 5 1 0 1.334012 0.814107 1.294713 6 1 0 -0.186971 1.318159 2.145090 7 1 0 1.334071 0.814020 -1.294610 8 1 0 -0.186816 1.318138 -2.145120 9 6 0 0.259827 -1.432710 -0.000016 10 1 0 1.274052 -1.831066 -0.000048 11 6 0 -0.259890 -0.964099 -1.217477 12 6 0 -0.259827 -0.964125 1.217488 13 1 0 -1.334012 -0.814107 1.294713 14 1 0 0.186971 -1.318159 2.145090 15 1 0 -1.334071 -0.814020 -1.294610 16 1 0 0.186816 -1.318138 -2.145120 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5175160 4.0185049 2.4437675 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 B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1998619840 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= 3.09D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\Chair\JS_CHAIRBOND_TS_OPTdfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000831 Ang= 0.10 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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) = -234.556904061 A.U. after 11 cycles NFock= 11 Conv=0.36D-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 0.001437106 0.000003827 0.000798711 2 1 -0.000124832 0.000000049 -0.000606811 3 6 -0.001314167 -0.000209115 -0.000734844 4 6 -0.001312359 0.000206535 -0.000735165 5 1 0.000134286 0.000153922 0.000503627 6 1 0.000281082 0.000418915 -0.000030715 7 1 0.000134960 -0.000155179 0.000504814 8 1 0.000281590 -0.000418953 -0.000031503 9 6 -0.001437106 0.000003827 -0.000798711 10 1 0.000124832 0.000000049 0.000606811 11 6 0.001314167 -0.000209115 0.000734844 12 6 0.001312359 0.000206535 0.000735165 13 1 -0.000134286 0.000153922 -0.000503627 14 1 -0.000281082 0.000418915 0.000030715 15 1 -0.000134960 -0.000155179 -0.000504814 16 1 -0.000281590 -0.000418953 0.000031503 ------------------------------------------------------------------- Cartesian Forces: Max 0.001437106 RMS 0.000605769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000860251 RMS 0.000269251 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 --- -0.03848 0.00491 0.00872 0.01045 0.01195 Eigenvalues --- 0.01539 0.02513 0.02618 0.03856 0.03976 Eigenvalues --- 0.04156 0.04309 0.05333 0.05408 0.05427 Eigenvalues --- 0.05604 0.05683 0.05844 0.06160 0.06831 Eigenvalues --- 0.06981 0.07277 0.08314 0.10887 0.11916 Eigenvalues --- 0.13765 0.14641 0.15270 0.37530 0.37934 Eigenvalues --- 0.37974 0.38169 0.38196 0.38299 0.38315 Eigenvalues --- 0.38519 0.38600 0.38672 0.38943 0.45600 Eigenvalues --- 0.49292 0.51563 Eigenvectors required to have negative eigenvalues: R9 R6 D11 D42 D5 1 -0.56614 0.56600 -0.11128 -0.11128 -0.11127 D36 D2 D33 D8 D39 1 -0.11127 -0.10809 -0.10809 -0.10808 -0.10808 RFO step: Lambda0=1.917864131D-11 Lambda=-1.33060774D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00574078 RMS(Int)= 0.00006924 Iteration 2 RMS(Cart)= 0.00004993 RMS(Int)= 0.00004970 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004970 ClnCor: largest displacement from symmetrization is 1.06D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05914 0.00052 0.00000 0.00178 0.00178 2.06092 R2 2.65365 0.00086 0.00000 0.00505 0.00505 2.65870 R3 2.65365 0.00086 0.00000 0.00504 0.00504 2.65870 R4 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R5 2.05747 0.00046 0.00000 0.00204 0.00204 2.05951 R6 3.77383 -0.00028 0.00000 -0.04565 -0.04565 3.72819 R7 2.05480 0.00049 0.00000 0.00222 0.00222 2.05703 R8 2.05747 0.00046 0.00000 0.00204 0.00204 2.05951 R9 3.77387 -0.00028 0.00000 -0.04567 -0.04567 3.72820 R10 2.05914 0.00052 0.00000 0.00178 0.00178 2.06092 R11 2.65365 0.00086 0.00000 0.00505 0.00505 2.65870 R12 2.65365 0.00086 0.00000 0.00504 0.00504 2.65870 R13 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R14 2.05747 0.00046 0.00000 0.00204 0.00204 2.05951 R15 2.05480 0.00049 0.00000 0.00222 0.00222 2.05703 R16 2.05747 0.00046 0.00000 0.00204 0.00204 2.05951 A1 2.05608 -0.00006 0.00000 -0.00239 -0.00246 2.05362 A2 2.05608 -0.00006 0.00000 -0.00239 -0.00246 2.05362 A3 2.09829 0.00003 0.00000 -0.00393 -0.00406 2.09423 A4 2.06369 -0.00007 0.00000 -0.00406 -0.00419 2.05950 A5 2.06954 0.00001 0.00000 -0.00453 -0.00461 2.06492 A6 1.79864 0.00009 0.00000 0.00858 0.00860 1.80724 A7 1.97117 -0.00009 0.00000 -0.00640 -0.00649 1.96467 A8 1.69497 0.00005 0.00000 0.00912 0.00913 1.70410 A9 1.77949 0.00009 0.00000 0.00648 0.00649 1.78597 A10 2.06370 -0.00007 0.00000 -0.00407 -0.00420 2.05951 A11 2.06952 0.00001 0.00000 -0.00452 -0.00460 2.06492 A12 1.79866 0.00009 0.00000 0.00856 0.00858 1.80725 A13 1.97116 -0.00009 0.00000 -0.00639 -0.00649 1.96467 A14 1.69496 0.00005 0.00000 0.00912 0.00913 1.70410 A15 1.77949 0.00009 0.00000 0.00648 0.00648 1.78597 A16 2.05608 -0.00006 0.00000 -0.00239 -0.00246 2.05362 A17 2.05608 -0.00006 0.00000 -0.00239 -0.00246 2.05362 A18 2.09829 0.00003 0.00000 -0.00393 -0.00406 2.09423 A19 1.79864 0.00009 0.00000 0.00858 0.00860 1.80724 A20 1.69497 0.00005 0.00000 0.00912 0.00913 1.70410 A21 1.77949 0.00009 0.00000 0.00648 0.00649 1.78597 A22 2.06369 -0.00007 0.00000 -0.00406 -0.00419 2.05950 A23 2.06954 0.00001 0.00000 -0.00453 -0.00461 2.06492 A24 1.97117 -0.00009 0.00000 -0.00640 -0.00649 1.96467 A25 1.79866 0.00009 0.00000 0.00856 0.00858 1.80725 A26 1.69496 0.00005 0.00000 0.00912 0.00913 1.70410 A27 1.77949 0.00009 0.00000 0.00648 0.00648 1.78597 A28 2.06370 -0.00007 0.00000 -0.00407 -0.00420 2.05951 A29 2.06952 0.00001 0.00000 -0.00452 -0.00460 2.06492 A30 1.97116 -0.00009 0.00000 -0.00639 -0.00649 1.96467 D1 2.86316 -0.00002 0.00000 -0.00607 -0.00604 2.85712 D2 0.37114 0.00025 0.00000 0.02031 0.02027 0.39142 D3 -1.57702 0.00007 0.00000 0.00863 0.00862 -1.56839 D4 -0.68746 -0.00027 0.00000 -0.02989 -0.02984 -0.71731 D5 3.10371 -0.00001 0.00000 -0.00351 -0.00353 3.10018 D6 1.15555 -0.00019 0.00000 -0.01520 -0.01518 1.14037 D7 -2.86309 0.00002 0.00000 0.00601 0.00598 -2.85711 D8 -0.37109 -0.00025 0.00000 -0.02035 -0.02031 -0.39141 D9 1.57708 -0.00007 0.00000 -0.00868 -0.00867 1.56841 D10 0.68753 0.00027 0.00000 0.02984 0.02979 0.71732 D11 -3.10365 0.00001 0.00000 0.00347 0.00349 -3.10016 D12 -1.15548 0.00019 0.00000 0.01514 0.01513 -1.14035 D13 -0.94697 0.00012 0.00000 0.00341 0.00343 -0.94354 D14 1.16886 0.00008 0.00000 0.00470 0.00472 1.17359 D15 -3.10133 0.00003 0.00000 0.00221 0.00221 -3.09912 D16 1.16886 0.00008 0.00000 0.00470 0.00472 1.17359 D17 -2.99850 0.00005 0.00000 0.00600 0.00602 -2.99247 D18 -0.98550 -0.00001 0.00000 0.00350 0.00351 -0.98199 D19 -3.10133 0.00003 0.00000 0.00221 0.00221 -3.09912 D20 -0.98550 -0.00001 0.00000 0.00350 0.00351 -0.98199 D21 1.02749 -0.00006 0.00000 0.00101 0.00100 1.02849 D22 0.94682 -0.00012 0.00000 -0.00330 -0.00331 0.94351 D23 -1.16902 -0.00008 0.00000 -0.00458 -0.00460 -1.17362 D24 3.10118 -0.00003 0.00000 -0.00209 -0.00209 3.09909 D25 -1.16902 -0.00008 0.00000 -0.00458 -0.00460 -1.17362 D26 2.99833 -0.00005 0.00000 -0.00586 -0.00589 2.99244 D27 0.98534 0.00001 0.00000 -0.00337 -0.00338 0.98196 D28 3.10118 -0.00003 0.00000 -0.00209 -0.00209 3.09909 D29 0.98534 0.00001 0.00000 -0.00337 -0.00338 0.98196 D30 -1.02765 0.00006 0.00000 -0.00089 -0.00087 -1.02852 D31 -1.57702 0.00007 0.00000 0.00863 0.00862 -1.56839 D32 2.86316 -0.00002 0.00000 -0.00607 -0.00604 2.85712 D33 0.37114 0.00025 0.00000 0.02031 0.02027 0.39142 D34 1.15555 -0.00019 0.00000 -0.01520 -0.01518 1.14037 D35 -0.68746 -0.00027 0.00000 -0.02989 -0.02984 -0.71731 D36 3.10371 -0.00001 0.00000 -0.00351 -0.00353 3.10018 D37 1.57708 -0.00007 0.00000 -0.00868 -0.00867 1.56841 D38 -2.86309 0.00002 0.00000 0.00601 0.00598 -2.85711 D39 -0.37109 -0.00025 0.00000 -0.02035 -0.02031 -0.39141 D40 -1.15548 0.00019 0.00000 0.01514 0.01513 -1.14035 D41 0.68753 0.00027 0.00000 0.02984 0.02979 0.71732 D42 -3.10365 0.00001 0.00000 0.00347 0.00349 -3.10016 Item Value Threshold Converged? Maximum Force 0.000860 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.022252 0.001800 NO RMS Displacement 0.005734 0.001200 NO Predicted change in Energy=-6.736377D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429831 -0.000004 -0.271747 2 1 0 1.814378 -0.000011 -1.292293 3 6 0 0.954919 -1.218372 0.247356 4 6 0 0.954925 1.218371 0.247342 5 1 0 0.825206 1.298757 1.325124 6 1 0 1.311516 2.145370 -0.201301 7 1 0 0.825188 -1.298739 1.325138 8 1 0 1.311514 -2.145379 -0.201267 9 6 0 -1.429831 -0.000004 0.271747 10 1 0 -1.814378 -0.000011 1.292293 11 6 0 -0.954919 -1.218372 -0.247356 12 6 0 -0.954925 1.218371 -0.247343 13 1 0 -0.825206 1.298757 -1.325125 14 1 0 -1.311516 2.145370 0.201301 15 1 0 -0.825188 -1.298739 -1.325138 16 1 0 -1.311513 -2.145379 0.201267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090592 0.000000 3 C 1.406922 2.143267 0.000000 4 C 1.406921 2.143267 2.436743 0.000000 5 H 2.145309 3.084823 2.741231 1.088532 0.000000 6 H 2.149788 2.458819 3.412215 1.089846 1.811967 7 H 2.145308 3.084824 1.088533 2.741225 2.597496 8 H 2.149791 2.458824 1.089846 3.412216 3.798479 9 C 2.910850 3.601543 2.678068 2.678077 2.807414 10 H 3.601543 4.455105 3.200829 3.200846 2.941986 11 C 2.678068 3.200829 1.972872 3.135275 3.460849 12 C 2.678077 3.200846 3.135275 1.972877 2.376548 13 H 2.807414 2.941986 3.460849 2.376548 3.122127 14 H 3.513031 4.074886 4.056305 2.449123 2.558381 15 H 2.807393 2.941953 2.376548 3.460830 4.061364 16 H 3.513025 4.074865 2.449119 4.056314 4.206031 6 7 8 9 10 6 H 0.000000 7 H 3.798475 0.000000 8 H 4.290748 1.811967 0.000000 9 C 3.513031 2.807393 3.513025 0.000000 10 H 4.074886 2.941953 4.074865 1.090592 0.000000 11 C 4.056305 2.376548 2.449119 1.406922 2.143267 12 C 2.449123 3.460830 4.056314 1.406921 2.143267 13 H 2.558381 4.061364 4.206031 2.145309 3.084823 14 H 2.653750 4.205996 5.045084 2.149788 2.458819 15 H 4.205996 3.122132 2.558394 2.145308 3.084824 16 H 5.045084 2.558394 2.653734 2.149791 2.458824 11 12 13 14 15 11 C 0.000000 12 C 2.436743 0.000000 13 H 2.741231 1.088532 0.000000 14 H 3.412215 1.089846 1.811967 0.000000 15 H 1.088533 2.741225 2.597496 3.798475 0.000000 16 H 1.089846 3.412216 3.798479 4.290748 1.811967 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.257101 1.432537 -0.000003 2 1 0 -1.273658 1.827508 -0.000009 3 6 0 0.257115 0.952338 -1.218371 4 6 0 0.257101 0.952344 1.218372 5 1 0 1.333499 0.811602 1.298759 6 1 0 -0.187869 1.313507 2.145371 7 1 0 1.333513 0.811585 -1.298737 8 1 0 -0.187836 1.313504 -2.145377 9 6 0 0.257101 -1.432537 -0.000003 10 1 0 1.273658 -1.827508 -0.000009 11 6 0 -0.257115 -0.952338 -1.218371 12 6 0 -0.257101 -0.952344 1.218372 13 1 0 -1.333499 -0.811602 1.298759 14 1 0 0.187869 -1.313507 2.145371 15 1 0 -1.333513 -0.811585 -1.298737 16 1 0 0.187836 -1.313504 -2.145377 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5155327 4.0603081 2.4561345 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 B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5358885352 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= 3.12D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\Chair\JS_CHAIRBOND_TS_OPTdfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000339 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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) = -234.556980553 A.U. after 10 cycles NFock= 10 Conv=0.65D-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 0.000194651 -0.000000001 -0.000054999 2 1 -0.000061332 -0.000000014 0.000031037 3 6 -0.000198502 -0.000159867 -0.000020178 4 6 -0.000197825 0.000160087 -0.000019897 5 1 0.000031308 0.000028176 -0.000020456 6 1 -0.000005093 -0.000020074 0.000027545 7 1 0.000031499 -0.000028430 -0.000020478 8 1 -0.000005023 0.000020123 0.000027410 9 6 -0.000194651 -0.000000001 0.000054999 10 1 0.000061332 -0.000000014 -0.000031037 11 6 0.000198502 -0.000159867 0.000020178 12 6 0.000197825 0.000160087 0.000019897 13 1 -0.000031308 0.000028176 0.000020456 14 1 0.000005093 -0.000020074 -0.000027545 15 1 -0.000031499 -0.000028430 0.000020478 16 1 0.000005023 0.000020123 -0.000027410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198502 RMS 0.000087308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171926 RMS 0.000043767 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 --- -0.03847 0.00491 0.00775 0.01001 0.01195 Eigenvalues --- 0.01537 0.02512 0.02618 0.03854 0.03975 Eigenvalues --- 0.04154 0.04307 0.05332 0.05405 0.05427 Eigenvalues --- 0.05601 0.05680 0.05843 0.06161 0.06827 Eigenvalues --- 0.06978 0.07275 0.08315 0.10877 0.11894 Eigenvalues --- 0.13751 0.14632 0.15258 0.37527 0.37934 Eigenvalues --- 0.37974 0.38169 0.38196 0.38299 0.38315 Eigenvalues --- 0.38524 0.38600 0.38672 0.38942 0.45597 Eigenvalues --- 0.49291 0.51433 Eigenvectors required to have negative eigenvalues: R9 R6 D11 D42 D5 1 0.56647 -0.56639 0.11058 0.11058 0.11057 D36 D2 D33 D8 D39 1 0.11057 0.10726 0.10726 0.10722 0.10722 RFO step: Lambda0=3.122422459D-12 Lambda=-4.17557870D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00136631 RMS(Int)= 0.00000229 Iteration 2 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000163 ClnCor: largest displacement from symmetrization is 6.53D-13 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06092 -0.00005 0.00000 -0.00010 -0.00010 2.06081 R2 2.65870 0.00017 0.00000 0.00106 0.00106 2.65976 R3 2.65870 0.00017 0.00000 0.00106 0.00106 2.65976 R4 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R5 2.05951 -0.00003 0.00000 0.00007 0.00007 2.05958 R6 3.72819 -0.00011 0.00000 -0.00983 -0.00983 3.71836 R7 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R8 2.05951 -0.00003 0.00000 0.00007 0.00007 2.05958 R9 3.72820 -0.00011 0.00000 -0.00984 -0.00984 3.71836 R10 2.06092 -0.00005 0.00000 -0.00010 -0.00010 2.06081 R11 2.65870 0.00017 0.00000 0.00106 0.00106 2.65976 R12 2.65870 0.00017 0.00000 0.00106 0.00106 2.65976 R13 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R14 2.05951 -0.00003 0.00000 0.00007 0.00007 2.05958 R15 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R16 2.05951 -0.00003 0.00000 0.00007 0.00007 2.05958 A1 2.05362 -0.00002 0.00000 -0.00049 -0.00049 2.05313 A2 2.05362 -0.00002 0.00000 -0.00049 -0.00049 2.05313 A3 2.09423 0.00003 0.00000 -0.00064 -0.00064 2.09359 A4 2.05950 -0.00001 0.00000 -0.00061 -0.00062 2.05889 A5 2.06492 0.00002 0.00000 -0.00098 -0.00098 2.06394 A6 1.80724 0.00000 0.00000 0.00146 0.00147 1.80871 A7 1.96467 -0.00002 0.00000 -0.00125 -0.00126 1.96341 A8 1.70410 0.00002 0.00000 0.00194 0.00194 1.70604 A9 1.78597 0.00000 0.00000 0.00104 0.00104 1.78702 A10 2.05951 -0.00001 0.00000 -0.00062 -0.00062 2.05888 A11 2.06492 0.00002 0.00000 -0.00098 -0.00098 2.06394 A12 1.80725 0.00000 0.00000 0.00146 0.00146 1.80871 A13 1.96467 -0.00002 0.00000 -0.00125 -0.00126 1.96341 A14 1.70410 0.00002 0.00000 0.00194 0.00194 1.70604 A15 1.78597 0.00000 0.00000 0.00104 0.00104 1.78702 A16 2.05362 -0.00002 0.00000 -0.00049 -0.00049 2.05313 A17 2.05362 -0.00002 0.00000 -0.00049 -0.00049 2.05313 A18 2.09423 0.00003 0.00000 -0.00064 -0.00064 2.09359 A19 1.80724 0.00000 0.00000 0.00146 0.00147 1.80871 A20 1.70410 0.00002 0.00000 0.00194 0.00194 1.70604 A21 1.78597 0.00000 0.00000 0.00104 0.00104 1.78702 A22 2.05950 -0.00001 0.00000 -0.00061 -0.00062 2.05889 A23 2.06492 0.00002 0.00000 -0.00098 -0.00098 2.06394 A24 1.96467 -0.00002 0.00000 -0.00125 -0.00126 1.96341 A25 1.80725 0.00000 0.00000 0.00146 0.00146 1.80871 A26 1.70410 0.00002 0.00000 0.00194 0.00194 1.70604 A27 1.78597 0.00000 0.00000 0.00104 0.00104 1.78702 A28 2.05951 -0.00001 0.00000 -0.00062 -0.00062 2.05888 A29 2.06492 0.00002 0.00000 -0.00098 -0.00098 2.06394 A30 1.96467 -0.00002 0.00000 -0.00125 -0.00126 1.96341 D1 2.85712 0.00000 0.00000 -0.00146 -0.00146 2.85566 D2 0.39142 0.00002 0.00000 0.00335 0.00335 0.39476 D3 -1.56839 0.00002 0.00000 0.00153 0.00153 -1.56686 D4 -0.71731 -0.00002 0.00000 -0.00561 -0.00561 -0.72292 D5 3.10018 0.00000 0.00000 -0.00081 -0.00081 3.09937 D6 1.14037 0.00000 0.00000 -0.00262 -0.00262 1.13775 D7 -2.85711 0.00000 0.00000 0.00145 0.00145 -2.85566 D8 -0.39141 -0.00002 0.00000 -0.00336 -0.00336 -0.39476 D9 1.56841 -0.00002 0.00000 -0.00155 -0.00155 1.56686 D10 0.71732 0.00002 0.00000 0.00560 0.00560 0.72292 D11 -3.10016 0.00000 0.00000 0.00079 0.00079 -3.09937 D12 -1.14035 0.00000 0.00000 0.00260 0.00260 -1.13775 D13 -0.94354 0.00003 0.00000 0.00068 0.00068 -0.94286 D14 1.17359 0.00002 0.00000 0.00117 0.00117 1.17475 D15 -3.09912 0.00001 0.00000 0.00070 0.00070 -3.09842 D16 1.17359 0.00002 0.00000 0.00117 0.00117 1.17475 D17 -2.99247 0.00002 0.00000 0.00166 0.00166 -2.99081 D18 -0.98199 0.00001 0.00000 0.00119 0.00119 -0.98080 D19 -3.09912 0.00001 0.00000 0.00070 0.00070 -3.09842 D20 -0.98199 0.00001 0.00000 0.00119 0.00119 -0.98080 D21 1.02849 -0.00001 0.00000 0.00072 0.00072 1.02921 D22 0.94351 -0.00003 0.00000 -0.00065 -0.00065 0.94286 D23 -1.17362 -0.00002 0.00000 -0.00113 -0.00113 -1.17475 D24 3.09909 -0.00001 0.00000 -0.00066 -0.00066 3.09842 D25 -1.17362 -0.00002 0.00000 -0.00113 -0.00113 -1.17475 D26 2.99244 -0.00002 0.00000 -0.00162 -0.00162 2.99082 D27 0.98196 -0.00001 0.00000 -0.00115 -0.00115 0.98080 D28 3.09909 -0.00001 0.00000 -0.00066 -0.00066 3.09842 D29 0.98196 -0.00001 0.00000 -0.00115 -0.00115 0.98080 D30 -1.02852 0.00001 0.00000 -0.00068 -0.00068 -1.02921 D31 -1.56839 0.00002 0.00000 0.00153 0.00153 -1.56686 D32 2.85712 0.00000 0.00000 -0.00146 -0.00146 2.85566 D33 0.39142 0.00002 0.00000 0.00335 0.00335 0.39476 D34 1.14037 0.00000 0.00000 -0.00262 -0.00262 1.13775 D35 -0.71731 -0.00002 0.00000 -0.00561 -0.00561 -0.72292 D36 3.10018 0.00000 0.00000 -0.00081 -0.00081 3.09937 D37 1.56841 -0.00002 0.00000 -0.00155 -0.00155 1.56686 D38 -2.85711 0.00000 0.00000 0.00145 0.00145 -2.85566 D39 -0.39141 -0.00002 0.00000 -0.00336 -0.00336 -0.39476 D40 -1.14035 0.00000 0.00000 0.00260 0.00260 -1.13775 D41 0.71732 0.00002 0.00000 0.00560 0.00560 0.72292 D42 -3.10016 0.00000 0.00000 0.00079 0.00079 -3.09937 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.004850 0.001800 NO RMS Displacement 0.001366 0.001200 NO Predicted change in Energy=-2.087754D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429334 -0.000001 -0.271238 2 1 0 1.813261 -0.000001 -1.291958 3 6 0 0.952359 -1.218632 0.246873 4 6 0 0.952359 1.218631 0.246873 5 1 0 0.824539 1.299872 1.324879 6 1 0 1.310172 2.145269 -0.201628 7 1 0 0.824539 -1.299874 1.324879 8 1 0 1.310172 -2.145271 -0.201629 9 6 0 -1.429334 -0.000001 0.271237 10 1 0 -1.813261 -0.000001 1.291957 11 6 0 -0.952359 -1.218632 -0.246873 12 6 0 -0.952359 1.218631 -0.246873 13 1 0 -0.824539 1.299872 -1.324879 14 1 0 -1.310172 2.145269 0.201628 15 1 0 -0.824539 -1.299874 -1.324879 16 1 0 -1.310172 -2.145271 0.201628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090536 0.000000 3 C 1.407483 2.143412 0.000000 4 C 1.407482 2.143412 2.437263 0.000000 5 H 2.145468 3.084651 2.742499 1.088593 0.000000 6 H 2.149704 2.458475 3.412480 1.089882 1.811286 7 H 2.145468 3.084651 1.088593 2.742499 2.599746 8 H 2.149704 2.458475 1.089882 3.412480 3.799352 9 C 2.909683 3.599722 2.675465 2.675465 2.807093 10 H 3.599722 4.452895 3.197799 3.197798 2.940874 11 C 2.675465 3.197799 1.967672 3.132409 3.459861 12 C 2.675465 3.197798 3.132409 1.967672 2.373683 13 H 2.807093 2.940874 3.459861 2.373683 3.121005 14 H 3.511506 4.072936 4.054248 2.445352 2.556047 15 H 2.807093 2.940874 2.373683 3.459861 4.061940 16 H 3.511506 4.072937 2.445353 4.054248 4.205674 6 7 8 9 10 6 H 0.000000 7 H 3.799352 0.000000 8 H 4.290540 1.811287 0.000000 9 C 3.511506 2.807093 3.511506 0.000000 10 H 4.072936 2.940874 4.072937 1.090536 0.000000 11 C 4.054248 2.373683 2.445353 1.407483 2.143412 12 C 2.445352 3.459861 4.054248 1.407482 2.143412 13 H 2.556047 4.061940 4.205674 2.145468 3.084651 14 H 2.651191 4.205674 5.043565 2.149704 2.458475 15 H 4.205674 3.121005 2.556047 2.145468 3.084651 16 H 5.043565 2.556047 2.651192 2.149704 2.458475 11 12 13 14 15 11 C 0.000000 12 C 2.437263 0.000000 13 H 2.742499 1.088593 0.000000 14 H 3.412480 1.089882 1.811286 0.000000 15 H 1.088593 2.742499 2.599746 3.799352 0.000000 16 H 1.089882 3.412480 3.799352 4.290540 1.811287 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.867866 1.167636 0.000000 2 1 0 0.458994 2.178622 0.000000 3 6 0 0.867866 0.463403 -1.218632 4 6 0 0.867866 0.463403 1.218632 5 1 0 1.503958 -0.416268 1.299873 6 1 0 0.827343 1.035715 2.145270 7 1 0 1.503958 -0.416268 -1.299873 8 1 0 0.827343 1.035716 -2.145270 9 6 0 -0.867866 -1.167636 0.000000 10 1 0 -0.458994 -2.178622 0.000000 11 6 0 -0.867866 -0.463403 -1.218632 12 6 0 -0.867866 -0.463403 1.218632 13 1 0 -1.503958 0.416268 1.299873 14 1 0 -0.827343 -1.035715 2.145270 15 1 0 -1.503958 0.416268 -1.299873 16 1 0 -0.827343 -1.035716 -2.145270 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147661 4.0706875 2.4591886 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 B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6255561889 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= 3.13D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\Chair\JS_CHAIRBOND_TS_OPTdfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.917796 0.000000 0.000000 0.397053 Ang= 46.79 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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) = -234.556949892 A.U. after 7 cycles NFock= 7 Conv=0.65D-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 0.000170113 -0.000000183 -0.000060888 2 1 -0.000006866 0.000000008 0.000017932 3 6 -0.000114516 0.000022870 -0.000031443 4 6 -0.000114527 -0.000022764 -0.000031402 5 1 0.000003045 0.000025138 0.000022169 6 1 -0.000006499 0.000001163 0.000003637 7 1 0.000003073 -0.000025117 0.000022117 8 1 -0.000006527 -0.000001114 0.000003662 9 6 -0.000170113 -0.000000183 0.000060888 10 1 0.000006866 0.000000008 -0.000017932 11 6 0.000114516 0.000022870 0.000031443 12 6 0.000114527 -0.000022764 0.000031402 13 1 -0.000003045 0.000025138 -0.000022169 14 1 0.000006499 0.000001163 -0.000003637 15 1 -0.000003073 -0.000025117 -0.000022117 16 1 0.000006527 -0.000001114 -0.000003662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170113 RMS 0.000051896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046096 RMS 0.000020149 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 --- -0.03846 0.00294 0.00491 0.00973 0.01195 Eigenvalues --- 0.01549 0.02512 0.02618 0.03853 0.03974 Eigenvalues --- 0.04153 0.04301 0.05332 0.05405 0.05420 Eigenvalues --- 0.05601 0.05680 0.05842 0.06155 0.06826 Eigenvalues --- 0.06977 0.07275 0.08285 0.10875 0.11890 Eigenvalues --- 0.13748 0.14522 0.15256 0.37526 0.37934 Eigenvalues --- 0.37950 0.38169 0.38196 0.38289 0.38315 Eigenvalues --- 0.38496 0.38600 0.38672 0.38942 0.45596 Eigenvalues --- 0.49291 0.51373 Eigenvectors required to have negative eigenvalues: R9 R6 D11 D42 D5 1 -0.56654 0.56645 -0.11045 -0.11045 -0.11045 D36 D2 D33 D8 D39 1 -0.11045 -0.10710 -0.10710 -0.10707 -0.10707 RFO step: Lambda0=1.977584763D-15 Lambda=-4.21861663D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00227093 RMS(Int)= 0.00000836 Iteration 2 RMS(Cart)= 0.00000647 RMS(Int)= 0.00000525 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000525 ClnCor: largest displacement from symmetrization is 3.88D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06081 -0.00002 0.00000 -0.00014 -0.00014 2.06068 R2 2.65976 0.00004 0.00000 0.00153 0.00153 2.66129 R3 2.65976 0.00004 0.00000 0.00153 0.00153 2.66129 R4 2.05714 0.00002 0.00000 0.00040 0.00040 2.05755 R5 2.05958 0.00000 0.00000 0.00027 0.00027 2.05985 R6 3.71836 -0.00004 0.00000 -0.01657 -0.01657 3.70180 R7 2.05714 0.00002 0.00000 0.00041 0.00041 2.05755 R8 2.05958 0.00000 0.00000 0.00027 0.00027 2.05985 R9 3.71836 -0.00004 0.00000 -0.01656 -0.01656 3.70180 R10 2.06081 -0.00002 0.00000 -0.00014 -0.00014 2.06068 R11 2.65976 0.00004 0.00000 0.00153 0.00153 2.66129 R12 2.65976 0.00004 0.00000 0.00153 0.00153 2.66129 R13 2.05714 0.00002 0.00000 0.00040 0.00040 2.05755 R14 2.05958 0.00000 0.00000 0.00027 0.00027 2.05985 R15 2.05714 0.00002 0.00000 0.00041 0.00041 2.05755 R16 2.05958 0.00000 0.00000 0.00027 0.00027 2.05985 A1 2.05313 0.00002 0.00000 -0.00002 -0.00002 2.05311 A2 2.05313 0.00002 0.00000 -0.00002 -0.00002 2.05311 A3 2.09359 -0.00005 0.00000 -0.00262 -0.00264 2.09095 A4 2.05889 0.00002 0.00000 -0.00092 -0.00094 2.05795 A5 2.06394 -0.00002 0.00000 -0.00155 -0.00156 2.06238 A6 1.80871 0.00002 0.00000 0.00324 0.00325 1.81195 A7 1.96341 -0.00001 0.00000 -0.00221 -0.00221 1.96120 A8 1.70604 -0.00002 0.00000 0.00273 0.00273 1.70876 A9 1.78702 0.00000 0.00000 0.00121 0.00121 1.78823 A10 2.05888 0.00002 0.00000 -0.00092 -0.00094 2.05795 A11 2.06394 -0.00002 0.00000 -0.00155 -0.00156 2.06238 A12 1.80871 0.00002 0.00000 0.00324 0.00324 1.81195 A13 1.96341 -0.00001 0.00000 -0.00221 -0.00221 1.96120 A14 1.70604 -0.00002 0.00000 0.00273 0.00273 1.70876 A15 1.78702 0.00000 0.00000 0.00122 0.00121 1.78823 A16 2.05313 0.00002 0.00000 -0.00002 -0.00002 2.05311 A17 2.05313 0.00002 0.00000 -0.00002 -0.00002 2.05311 A18 2.09359 -0.00005 0.00000 -0.00262 -0.00264 2.09095 A19 1.80871 0.00002 0.00000 0.00324 0.00325 1.81195 A20 1.70604 -0.00002 0.00000 0.00273 0.00273 1.70876 A21 1.78702 0.00000 0.00000 0.00121 0.00121 1.78823 A22 2.05889 0.00002 0.00000 -0.00092 -0.00094 2.05795 A23 2.06394 -0.00002 0.00000 -0.00155 -0.00156 2.06238 A24 1.96341 -0.00001 0.00000 -0.00221 -0.00221 1.96120 A25 1.80871 0.00002 0.00000 0.00324 0.00324 1.81195 A26 1.70604 -0.00002 0.00000 0.00273 0.00273 1.70876 A27 1.78702 0.00000 0.00000 0.00122 0.00121 1.78823 A28 2.05888 0.00002 0.00000 -0.00092 -0.00094 2.05795 A29 2.06394 -0.00002 0.00000 -0.00155 -0.00156 2.06238 A30 1.96341 -0.00001 0.00000 -0.00221 -0.00221 1.96120 D1 2.85566 0.00000 0.00000 -0.00351 -0.00351 2.85215 D2 0.39476 0.00001 0.00000 0.00438 0.00438 0.39914 D3 -1.56686 0.00000 0.00000 0.00143 0.00143 -1.56543 D4 -0.72292 -0.00003 0.00000 -0.01008 -0.01007 -0.73299 D5 3.09937 -0.00002 0.00000 -0.00219 -0.00219 3.09718 D6 1.13775 -0.00002 0.00000 -0.00514 -0.00514 1.13261 D7 -2.85566 0.00000 0.00000 0.00351 0.00350 -2.85215 D8 -0.39476 -0.00001 0.00000 -0.00439 -0.00438 -0.39915 D9 1.56686 0.00000 0.00000 -0.00143 -0.00143 1.56543 D10 0.72292 0.00003 0.00000 0.01008 0.01007 0.73299 D11 -3.09937 0.00002 0.00000 0.00218 0.00218 -3.09719 D12 -1.13775 0.00002 0.00000 0.00514 0.00514 -1.13261 D13 -0.94286 -0.00003 0.00000 0.00011 0.00012 -0.94275 D14 1.17475 -0.00001 0.00000 0.00112 0.00112 1.17587 D15 -3.09842 -0.00002 0.00000 -0.00006 -0.00006 -3.09849 D16 1.17475 -0.00001 0.00000 0.00112 0.00112 1.17587 D17 -2.99081 0.00002 0.00000 0.00212 0.00213 -2.98869 D18 -0.98080 0.00000 0.00000 0.00094 0.00094 -0.97986 D19 -3.09842 -0.00002 0.00000 -0.00006 -0.00006 -3.09849 D20 -0.98080 0.00000 0.00000 0.00094 0.00094 -0.97986 D21 1.02921 -0.00001 0.00000 -0.00024 -0.00024 1.02896 D22 0.94286 0.00003 0.00000 -0.00011 -0.00011 0.94276 D23 -1.17475 0.00001 0.00000 -0.00111 -0.00111 -1.17587 D24 3.09842 0.00002 0.00000 0.00007 0.00007 3.09849 D25 -1.17475 0.00001 0.00000 -0.00111 -0.00111 -1.17587 D26 2.99082 -0.00002 0.00000 -0.00211 -0.00212 2.98870 D27 0.98080 0.00000 0.00000 -0.00093 -0.00094 0.97987 D28 3.09842 0.00002 0.00000 0.00007 0.00007 3.09849 D29 0.98080 0.00000 0.00000 -0.00093 -0.00094 0.97987 D30 -1.02921 0.00001 0.00000 0.00025 0.00025 -1.02896 D31 -1.56686 0.00000 0.00000 0.00143 0.00143 -1.56543 D32 2.85566 0.00000 0.00000 -0.00351 -0.00351 2.85215 D33 0.39476 0.00001 0.00000 0.00438 0.00438 0.39914 D34 1.13775 -0.00002 0.00000 -0.00514 -0.00514 1.13261 D35 -0.72292 -0.00003 0.00000 -0.01008 -0.01007 -0.73299 D36 3.09937 -0.00002 0.00000 -0.00219 -0.00219 3.09718 D37 1.56686 0.00000 0.00000 -0.00143 -0.00143 1.56543 D38 -2.85566 0.00000 0.00000 0.00351 0.00350 -2.85215 D39 -0.39476 -0.00001 0.00000 -0.00439 -0.00438 -0.39915 D40 -1.13775 0.00002 0.00000 0.00514 0.00514 -1.13261 D41 0.72292 0.00003 0.00000 0.01008 0.01007 0.73299 D42 -3.09937 0.00002 0.00000 0.00218 0.00218 -3.09719 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.007982 0.001800 NO RMS Displacement 0.002272 0.001200 NO Predicted change in Energy=-2.109792D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429502 0.000000 -0.271089 2 1 0 1.813562 0.000002 -1.291682 3 6 0 0.948136 -1.218402 0.245698 4 6 0 0.948135 1.218401 0.245701 5 1 0 0.823343 1.300767 1.324193 6 1 0 1.307147 2.144977 -0.202314 7 1 0 0.823348 -1.300773 1.324189 8 1 0 1.307146 -2.144977 -0.202322 9 6 0 -1.429502 0.000000 0.271089 10 1 0 -1.813562 0.000002 1.291682 11 6 0 -0.948136 -1.218402 -0.245698 12 6 0 -0.948135 1.218401 -0.245701 13 1 0 -0.823343 1.300767 -1.324193 14 1 0 -1.307147 2.144977 0.202314 15 1 0 -0.823347 -1.300773 -1.324190 16 1 0 -1.307146 -2.144977 0.202322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090464 0.000000 3 C 1.408292 2.144064 0.000000 4 C 1.408293 2.144063 2.436803 0.000000 5 H 2.145775 3.084692 2.743163 1.088807 0.000000 6 H 2.149565 2.458475 3.412027 1.090023 1.810243 7 H 2.145775 3.084692 1.088807 2.743164 2.601541 8 H 2.149564 2.458474 1.090023 3.412026 3.799667 9 C 2.909960 3.599961 2.671762 2.671760 2.806481 10 H 3.599961 4.453067 3.194615 3.194612 2.940462 11 C 2.671762 3.194615 1.958906 3.126552 3.456720 12 C 2.671760 3.194612 3.126552 1.958907 2.368435 13 H 2.806481 2.940462 3.456720 2.368435 3.118577 14 H 3.509172 4.070844 4.049754 2.438590 2.551527 15 H 2.806486 2.940470 2.368435 3.456725 4.061223 16 H 3.509172 4.070848 2.438589 4.049751 4.203657 6 7 8 9 10 6 H 0.000000 7 H 3.799667 0.000000 8 H 4.289954 1.810242 0.000000 9 C 3.509172 2.806486 3.509172 0.000000 10 H 4.070844 2.940470 4.070848 1.090464 0.000000 11 C 4.049754 2.368435 2.438589 1.408292 2.144064 12 C 2.438590 3.456725 4.049751 1.408293 2.144063 13 H 2.551527 4.061223 4.203657 2.145775 3.084692 14 H 2.645422 4.203666 5.040036 2.149565 2.458475 15 H 4.203666 3.118576 2.551523 2.145775 3.084692 16 H 5.040036 2.551523 2.645423 2.149564 2.458474 11 12 13 14 15 11 C 0.000000 12 C 2.436803 0.000000 13 H 2.743163 1.088807 0.000000 14 H 3.412027 1.090023 1.810243 0.000000 15 H 1.088807 2.743164 2.601541 3.799667 0.000000 16 H 1.090023 3.412026 3.799667 4.289954 1.810242 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.255809 1.432316 0.000001 2 1 0 -1.272242 1.827252 0.000002 3 6 0 0.255809 0.945458 -1.218402 4 6 0 0.255812 0.945457 1.218401 5 1 0 1.332909 0.809155 1.300768 6 1 0 -0.188344 1.309233 2.144978 7 1 0 1.332906 0.809160 -1.300773 8 1 0 -0.188352 1.309232 -2.144976 9 6 0 0.255809 -1.432316 0.000001 10 1 0 1.272242 -1.827252 0.000002 11 6 0 -0.255809 -0.945458 -1.218402 12 6 0 -0.255812 -0.945457 1.218401 13 1 0 -1.332909 -0.809155 1.300768 14 1 0 0.188344 -1.309233 2.144978 15 1 0 -1.332906 -0.809160 -1.300773 16 1 0 0.188352 -1.309232 -2.144976 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5171325 4.0854523 2.4644072 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 B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7834234740 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= 3.13D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\Chair\JS_CHAIRBOND_TS_OPTdfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.917912 0.000000 0.000000 -0.396784 Ang= -46.75 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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) = -234.556976058 A.U. after 8 cycles NFock= 8 Conv=0.40D-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 -0.000463768 0.000000195 0.000071671 2 1 0.000015223 -0.000000004 -0.000021457 3 6 0.000342718 -0.000129940 0.000133689 4 6 0.000342786 0.000129818 0.000133620 5 1 -0.000005857 -0.000067637 -0.000067523 6 1 0.000014800 -0.000014240 -0.000007258 7 1 -0.000005935 0.000067652 -0.000067463 8 1 0.000014853 0.000014156 -0.000007240 9 6 0.000463768 0.000000195 -0.000071671 10 1 -0.000015223 -0.000000004 0.000021457 11 6 -0.000342718 -0.000129940 -0.000133689 12 6 -0.000342786 0.000129818 -0.000133620 13 1 0.000005857 -0.000067637 0.000067523 14 1 -0.000014800 -0.000014240 0.000007258 15 1 0.000005935 0.000067652 0.000067463 16 1 -0.000014853 0.000014156 0.000007240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000463768 RMS 0.000150639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000146747 RMS 0.000056136 Search for a saddle point. Step number 5 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 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03846 0.00491 0.00887 0.01117 0.01195 Eigenvalues --- 0.01558 0.02512 0.02618 0.03853 0.03974 Eigenvalues --- 0.04152 0.04347 0.05331 0.05404 0.05444 Eigenvalues --- 0.05600 0.05679 0.05842 0.06141 0.06824 Eigenvalues --- 0.06976 0.07274 0.08297 0.10871 0.11881 Eigenvalues --- 0.13743 0.14834 0.15250 0.37525 0.37931 Eigenvalues --- 0.37933 0.38169 0.38196 0.38296 0.38315 Eigenvalues --- 0.38560 0.38600 0.38672 0.38941 0.45595 Eigenvalues --- 0.49291 0.51483 Eigenvectors required to have negative eigenvalues: R9 R6 D5 D36 D11 1 -0.56661 0.56653 -0.11026 -0.11026 -0.11025 D42 D2 D33 D8 D39 1 -0.11025 -0.10687 -0.10687 -0.10681 -0.10681 RFO step: Lambda0=4.221276106D-14 Lambda=-9.77438940D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00171796 RMS(Int)= 0.00000433 Iteration 2 RMS(Cart)= 0.00000374 RMS(Int)= 0.00000300 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000300 ClnCor: largest displacement from symmetrization is 1.22D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06068 0.00002 0.00000 0.00008 0.00008 2.06076 R2 2.66129 -0.00005 0.00000 -0.00112 -0.00112 2.66017 R3 2.66129 -0.00005 0.00000 -0.00112 -0.00112 2.66017 R4 2.05755 -0.00007 0.00000 -0.00031 -0.00031 2.05724 R5 2.05985 -0.00001 0.00000 -0.00021 -0.00021 2.05964 R6 3.70180 0.00015 0.00000 0.01255 0.01255 3.71434 R7 2.05755 -0.00007 0.00000 -0.00031 -0.00031 2.05724 R8 2.05985 -0.00001 0.00000 -0.00021 -0.00021 2.05964 R9 3.70180 0.00015 0.00000 0.01254 0.01254 3.71434 R10 2.06068 0.00002 0.00000 0.00008 0.00008 2.06076 R11 2.66129 -0.00005 0.00000 -0.00112 -0.00112 2.66017 R12 2.66129 -0.00005 0.00000 -0.00112 -0.00112 2.66017 R13 2.05755 -0.00007 0.00000 -0.00031 -0.00031 2.05724 R14 2.05985 -0.00001 0.00000 -0.00021 -0.00021 2.05964 R15 2.05755 -0.00007 0.00000 -0.00031 -0.00031 2.05724 R16 2.05985 -0.00001 0.00000 -0.00021 -0.00021 2.05964 A1 2.05311 -0.00005 0.00000 0.00003 0.00003 2.05314 A2 2.05311 -0.00005 0.00000 0.00003 0.00003 2.05314 A3 2.09095 0.00014 0.00000 0.00200 0.00199 2.09293 A4 2.05795 -0.00005 0.00000 0.00074 0.00073 2.05868 A5 2.06238 0.00005 0.00000 0.00117 0.00116 2.06355 A6 1.81195 -0.00008 0.00000 -0.00246 -0.00245 1.80950 A7 1.96120 0.00002 0.00000 0.00167 0.00166 1.96286 A8 1.70876 0.00005 0.00000 -0.00205 -0.00206 1.70671 A9 1.78823 0.00001 0.00000 -0.00092 -0.00092 1.78731 A10 2.05795 -0.00005 0.00000 0.00074 0.00073 2.05868 A11 2.06238 0.00005 0.00000 0.00117 0.00116 2.06355 A12 1.81195 -0.00008 0.00000 -0.00245 -0.00245 1.80950 A13 1.96120 0.00002 0.00000 0.00167 0.00166 1.96286 A14 1.70876 0.00005 0.00000 -0.00205 -0.00206 1.70671 A15 1.78823 0.00001 0.00000 -0.00092 -0.00092 1.78731 A16 2.05311 -0.00005 0.00000 0.00003 0.00003 2.05314 A17 2.05311 -0.00005 0.00000 0.00003 0.00003 2.05314 A18 2.09095 0.00014 0.00000 0.00200 0.00199 2.09293 A19 1.81195 -0.00008 0.00000 -0.00246 -0.00245 1.80950 A20 1.70876 0.00005 0.00000 -0.00205 -0.00206 1.70671 A21 1.78823 0.00001 0.00000 -0.00092 -0.00092 1.78731 A22 2.05795 -0.00005 0.00000 0.00074 0.00073 2.05868 A23 2.06238 0.00005 0.00000 0.00117 0.00116 2.06355 A24 1.96120 0.00002 0.00000 0.00167 0.00166 1.96286 A25 1.81195 -0.00008 0.00000 -0.00245 -0.00245 1.80950 A26 1.70876 0.00005 0.00000 -0.00205 -0.00206 1.70671 A27 1.78823 0.00001 0.00000 -0.00092 -0.00092 1.78731 A28 2.05795 -0.00005 0.00000 0.00074 0.00073 2.05868 A29 2.06238 0.00005 0.00000 0.00117 0.00116 2.06355 A30 1.96120 0.00002 0.00000 0.00167 0.00166 1.96286 D1 2.85215 0.00000 0.00000 0.00260 0.00260 2.85475 D2 0.39914 -0.00002 0.00000 -0.00335 -0.00335 0.39579 D3 -1.56543 -0.00001 0.00000 -0.00111 -0.00111 -1.56654 D4 -0.73299 0.00009 0.00000 0.00760 0.00760 -0.72540 D5 3.09718 0.00006 0.00000 0.00165 0.00165 3.09883 D6 1.13261 0.00008 0.00000 0.00388 0.00389 1.13650 D7 -2.85215 0.00000 0.00000 -0.00259 -0.00259 -2.85475 D8 -0.39915 0.00002 0.00000 0.00336 0.00336 -0.39579 D9 1.56543 0.00001 0.00000 0.00112 0.00112 1.56654 D10 0.73299 -0.00009 0.00000 -0.00759 -0.00759 0.72540 D11 -3.09719 -0.00006 0.00000 -0.00164 -0.00164 -3.09883 D12 -1.13261 -0.00008 0.00000 -0.00388 -0.00388 -1.13650 D13 -0.94275 0.00008 0.00000 -0.00010 -0.00010 -0.94285 D14 1.17587 0.00002 0.00000 -0.00084 -0.00084 1.17504 D15 -3.09849 0.00005 0.00000 0.00005 0.00005 -3.09844 D16 1.17587 0.00002 0.00000 -0.00084 -0.00084 1.17504 D17 -2.98869 -0.00004 0.00000 -0.00157 -0.00157 -2.99026 D18 -0.97986 -0.00001 0.00000 -0.00069 -0.00068 -0.98055 D19 -3.09849 0.00005 0.00000 0.00005 0.00005 -3.09844 D20 -0.97986 -0.00001 0.00000 -0.00069 -0.00068 -0.98055 D21 1.02896 0.00003 0.00000 0.00020 0.00020 1.02917 D22 0.94276 -0.00008 0.00000 0.00010 0.00009 0.94285 D23 -1.17587 -0.00002 0.00000 0.00083 0.00083 -1.17504 D24 3.09849 -0.00005 0.00000 -0.00006 -0.00006 3.09844 D25 -1.17587 -0.00002 0.00000 0.00083 0.00083 -1.17504 D26 2.98870 0.00004 0.00000 0.00157 0.00156 2.99026 D27 0.97987 0.00001 0.00000 0.00068 0.00068 0.98055 D28 3.09849 -0.00005 0.00000 -0.00006 -0.00006 3.09844 D29 0.97987 0.00001 0.00000 0.00068 0.00068 0.98055 D30 -1.02896 -0.00003 0.00000 -0.00021 -0.00021 -1.02917 D31 -1.56543 -0.00001 0.00000 -0.00111 -0.00111 -1.56654 D32 2.85215 0.00000 0.00000 0.00260 0.00260 2.85475 D33 0.39914 -0.00002 0.00000 -0.00335 -0.00335 0.39579 D34 1.13261 0.00008 0.00000 0.00388 0.00389 1.13650 D35 -0.73299 0.00009 0.00000 0.00760 0.00760 -0.72540 D36 3.09718 0.00006 0.00000 0.00165 0.00165 3.09883 D37 1.56543 0.00001 0.00000 0.00112 0.00112 1.56654 D38 -2.85215 0.00000 0.00000 -0.00259 -0.00259 -2.85475 D39 -0.39915 0.00002 0.00000 0.00336 0.00336 -0.39579 D40 -1.13261 -0.00008 0.00000 -0.00388 -0.00388 -1.13650 D41 0.73299 -0.00009 0.00000 -0.00759 -0.00759 0.72540 D42 -3.09719 -0.00006 0.00000 -0.00164 -0.00164 -3.09883 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.006046 0.001800 NO RMS Displacement 0.001719 0.001200 NO Predicted change in Energy=-4.887185D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429391 -0.000001 -0.271217 2 1 0 1.813380 -0.000001 -1.291880 3 6 0 0.951334 -1.218590 0.246587 4 6 0 0.951334 1.218588 0.246587 5 1 0 0.824263 1.300126 1.324711 6 1 0 1.309438 2.145203 -0.201805 7 1 0 0.824263 -1.300127 1.324711 8 1 0 1.309438 -2.145205 -0.201805 9 6 0 -1.429391 -0.000001 0.271216 10 1 0 -1.813380 -0.000001 1.291879 11 6 0 -0.951334 -1.218590 -0.246587 12 6 0 -0.951334 1.218588 -0.246587 13 1 0 -0.824263 1.300126 -1.324712 14 1 0 -1.309438 2.145203 0.201805 15 1 0 -0.824263 -1.300127 -1.324712 16 1 0 -1.309438 -2.145205 0.201805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090505 0.000000 3 C 1.407699 2.143586 0.000000 4 C 1.407699 2.143586 2.437178 0.000000 5 H 2.145576 3.084677 2.742704 1.088645 0.000000 6 H 2.149676 2.458479 3.412389 1.089913 1.811023 7 H 2.145576 3.084677 1.088645 2.742704 2.600253 8 H 2.149676 2.458479 1.089912 3.412389 3.799467 9 C 2.909789 3.599838 2.674588 2.674588 2.806980 10 H 3.599838 4.452999 3.197068 3.197068 2.940845 11 C 2.674588 3.197068 1.965545 3.131007 3.459140 12 C 2.674588 3.197068 3.131007 1.965545 2.372419 13 H 2.806980 2.940845 3.459140 2.372419 3.120429 14 H 3.510959 4.072467 4.053172 2.443709 2.554947 15 H 2.806980 2.940845 2.372419 3.459140 4.061822 16 H 3.510959 4.072467 2.443709 4.053172 4.205223 6 7 8 9 10 6 H 0.000000 7 H 3.799467 0.000000 8 H 4.290408 1.811023 0.000000 9 C 3.510959 2.806980 3.510959 0.000000 10 H 4.072467 2.940845 4.072467 1.090505 0.000000 11 C 4.053172 2.372419 2.443709 1.407699 2.143586 12 C 2.443709 3.459140 4.053172 1.407699 2.143586 13 H 2.554947 4.061822 4.205223 2.145576 3.084677 14 H 2.649795 4.205223 5.042719 2.149676 2.458479 15 H 4.205223 3.120430 2.554947 2.145576 3.084677 16 H 5.042719 2.554947 2.649795 2.149676 2.458479 11 12 13 14 15 11 C 0.000000 12 C 2.437178 0.000000 13 H 2.742704 1.088645 0.000000 14 H 3.412389 1.089913 1.811023 0.000000 15 H 1.088645 2.742704 2.600253 3.799467 0.000000 16 H 1.089912 3.412389 3.799467 4.290408 1.811023 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.866258 1.168895 0.000000 2 1 0 0.456030 2.179298 0.000000 3 6 0 0.866258 0.464155 -1.218589 4 6 0 0.866258 0.464155 1.218589 5 1 0 1.504233 -0.414189 1.300126 6 1 0 0.825208 1.036525 2.145204 7 1 0 1.504233 -0.414189 -1.300126 8 1 0 0.825208 1.036525 -2.145204 9 6 0 -0.866258 -1.168895 0.000000 10 1 0 -0.456030 -2.179298 0.000000 11 6 0 -0.866258 -0.464155 -1.218589 12 6 0 -0.866258 -0.464155 1.218589 13 1 0 -1.504233 0.414189 1.300126 14 1 0 -0.825208 -1.036525 2.145204 15 1 0 -1.504233 0.414189 -1.300126 16 1 0 -0.825208 -1.036525 -2.145204 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5152544 4.0742099 2.4604123 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 B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6620006809 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= 3.13D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\Chair\JS_CHAIRBOND_TS_OPTdfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.918194 0.000000 0.000000 0.396130 Ang= 46.67 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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) = -234.556950485 A.U. after 7 cycles NFock= 7 Conv=0.97D-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 0.000043533 0.000000055 -0.000005689 2 1 -0.000000614 -0.000000008 0.000002748 3 6 -0.000032568 0.000010749 -0.000012433 4 6 -0.000032567 -0.000010760 -0.000012429 5 1 -0.000000390 0.000006069 0.000007231 6 1 -0.000001754 0.000001329 0.000000842 7 1 -0.000000398 -0.000006075 0.000007248 8 1 -0.000001742 -0.000001359 0.000000833 9 6 -0.000043533 0.000000055 0.000005689 10 1 0.000000614 -0.000000008 -0.000002748 11 6 0.000032568 0.000010749 0.000012433 12 6 0.000032567 -0.000010760 0.000012429 13 1 0.000000390 0.000006069 -0.000007231 14 1 0.000001754 0.000001329 -0.000000842 15 1 0.000000398 -0.000006075 -0.000007248 16 1 0.000001742 -0.000001359 -0.000000833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043533 RMS 0.000014123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014812 RMS 0.000005325 Search for a saddle point. Step number 6 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03846 0.00491 0.00895 0.01189 0.01195 Eigenvalues --- 0.01587 0.02512 0.02618 0.03853 0.03974 Eigenvalues --- 0.04153 0.04426 0.05331 0.05405 0.05436 Eigenvalues --- 0.05600 0.05680 0.05842 0.06151 0.06825 Eigenvalues --- 0.06977 0.07274 0.08376 0.10874 0.11888 Eigenvalues --- 0.13747 0.14900 0.15254 0.37526 0.37887 Eigenvalues --- 0.37934 0.38169 0.38196 0.38301 0.38315 Eigenvalues --- 0.38530 0.38600 0.38672 0.38942 0.45596 Eigenvalues --- 0.49291 0.51429 Eigenvectors required to have negative eigenvalues: R9 R6 D11 D42 D5 1 -0.56655 0.56648 -0.11041 -0.11041 -0.11039 D36 D2 D33 D8 D39 1 -0.11039 -0.10704 -0.10704 -0.10700 -0.10700 RFO step: Lambda0=5.898059818D-17 Lambda=-8.11451356D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015243 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 9.63D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06076 0.00000 0.00000 -0.00001 -0.00001 2.06075 R2 2.66017 0.00001 0.00000 0.00010 0.00010 2.66027 R3 2.66017 0.00001 0.00000 0.00010 0.00010 2.66027 R4 2.05724 0.00001 0.00000 0.00003 0.00003 2.05727 R5 2.05964 0.00000 0.00000 0.00002 0.00002 2.05965 R6 3.71434 -0.00001 0.00000 -0.00110 -0.00110 3.71324 R7 2.05724 0.00001 0.00000 0.00003 0.00003 2.05727 R8 2.05964 0.00000 0.00000 0.00002 0.00002 2.05965 R9 3.71434 -0.00001 0.00000 -0.00110 -0.00110 3.71324 R10 2.06076 0.00000 0.00000 -0.00001 -0.00001 2.06075 R11 2.66017 0.00001 0.00000 0.00010 0.00010 2.66027 R12 2.66017 0.00001 0.00000 0.00010 0.00010 2.66027 R13 2.05724 0.00001 0.00000 0.00003 0.00003 2.05727 R14 2.05964 0.00000 0.00000 0.00002 0.00002 2.05965 R15 2.05724 0.00001 0.00000 0.00003 0.00003 2.05727 R16 2.05964 0.00000 0.00000 0.00002 0.00002 2.05965 A1 2.05314 0.00000 0.00000 0.00000 0.00000 2.05314 A2 2.05314 0.00000 0.00000 0.00000 0.00000 2.05314 A3 2.09293 -0.00001 0.00000 -0.00017 -0.00017 2.09277 A4 2.05868 0.00000 0.00000 -0.00006 -0.00006 2.05862 A5 2.06355 0.00000 0.00000 -0.00010 -0.00010 2.06345 A6 1.80950 0.00001 0.00000 0.00021 0.00021 1.80971 A7 1.96286 0.00000 0.00000 -0.00014 -0.00014 1.96273 A8 1.70671 0.00000 0.00000 0.00018 0.00018 1.70689 A9 1.78731 0.00000 0.00000 0.00008 0.00008 1.78739 A10 2.05868 0.00000 0.00000 -0.00006 -0.00006 2.05862 A11 2.06355 0.00000 0.00000 -0.00010 -0.00010 2.06345 A12 1.80950 0.00001 0.00000 0.00021 0.00021 1.80971 A13 1.96286 0.00000 0.00000 -0.00014 -0.00014 1.96273 A14 1.70671 0.00000 0.00000 0.00018 0.00018 1.70689 A15 1.78731 0.00000 0.00000 0.00008 0.00008 1.78739 A16 2.05314 0.00000 0.00000 0.00000 0.00000 2.05314 A17 2.05314 0.00000 0.00000 0.00000 0.00000 2.05314 A18 2.09293 -0.00001 0.00000 -0.00017 -0.00017 2.09277 A19 1.80950 0.00001 0.00000 0.00021 0.00021 1.80971 A20 1.70671 0.00000 0.00000 0.00018 0.00018 1.70689 A21 1.78731 0.00000 0.00000 0.00008 0.00008 1.78739 A22 2.05868 0.00000 0.00000 -0.00006 -0.00006 2.05862 A23 2.06355 0.00000 0.00000 -0.00010 -0.00010 2.06345 A24 1.96286 0.00000 0.00000 -0.00014 -0.00014 1.96273 A25 1.80950 0.00001 0.00000 0.00021 0.00021 1.80971 A26 1.70671 0.00000 0.00000 0.00018 0.00018 1.70689 A27 1.78731 0.00000 0.00000 0.00008 0.00008 1.78739 A28 2.05868 0.00000 0.00000 -0.00006 -0.00006 2.05862 A29 2.06355 0.00000 0.00000 -0.00010 -0.00010 2.06345 A30 1.96286 0.00000 0.00000 -0.00014 -0.00014 1.96273 D1 2.85475 0.00000 0.00000 -0.00023 -0.00023 2.85452 D2 0.39579 0.00000 0.00000 0.00028 0.00028 0.39607 D3 -1.56654 0.00000 0.00000 0.00009 0.00009 -1.56645 D4 -0.72540 -0.00001 0.00000 -0.00066 -0.00066 -0.72606 D5 3.09883 -0.00001 0.00000 -0.00015 -0.00015 3.09868 D6 1.13650 -0.00001 0.00000 -0.00034 -0.00034 1.13616 D7 -2.85475 0.00000 0.00000 0.00023 0.00023 -2.85452 D8 -0.39579 0.00000 0.00000 -0.00028 -0.00028 -0.39607 D9 1.56654 0.00000 0.00000 -0.00009 -0.00009 1.56645 D10 0.72540 0.00001 0.00000 0.00066 0.00066 0.72606 D11 -3.09883 0.00001 0.00000 0.00015 0.00015 -3.09868 D12 -1.13650 0.00001 0.00000 0.00034 0.00034 -1.13616 D13 -0.94285 -0.00001 0.00000 0.00001 0.00001 -0.94284 D14 1.17504 0.00000 0.00000 0.00008 0.00008 1.17512 D15 -3.09844 0.00000 0.00000 0.00000 0.00000 -3.09843 D16 1.17504 0.00000 0.00000 0.00008 0.00008 1.17512 D17 -2.99026 0.00000 0.00000 0.00014 0.00014 -2.99012 D18 -0.98055 0.00000 0.00000 0.00007 0.00007 -0.98048 D19 -3.09844 0.00000 0.00000 0.00000 0.00000 -3.09843 D20 -0.98055 0.00000 0.00000 0.00007 0.00007 -0.98048 D21 1.02917 0.00000 0.00000 -0.00001 -0.00001 1.02916 D22 0.94285 0.00001 0.00000 -0.00001 -0.00001 0.94284 D23 -1.17504 0.00000 0.00000 -0.00008 -0.00008 -1.17512 D24 3.09844 0.00000 0.00000 0.00000 0.00000 3.09843 D25 -1.17504 0.00000 0.00000 -0.00008 -0.00008 -1.17512 D26 2.99026 0.00000 0.00000 -0.00014 -0.00014 2.99012 D27 0.98055 0.00000 0.00000 -0.00007 -0.00007 0.98048 D28 3.09844 0.00000 0.00000 0.00000 0.00000 3.09843 D29 0.98055 0.00000 0.00000 -0.00007 -0.00007 0.98048 D30 -1.02917 0.00000 0.00000 0.00001 0.00001 -1.02916 D31 -1.56654 0.00000 0.00000 0.00009 0.00009 -1.56645 D32 2.85475 0.00000 0.00000 -0.00023 -0.00023 2.85452 D33 0.39579 0.00000 0.00000 0.00028 0.00028 0.39607 D34 1.13650 -0.00001 0.00000 -0.00034 -0.00034 1.13616 D35 -0.72540 -0.00001 0.00000 -0.00066 -0.00066 -0.72606 D36 3.09883 -0.00001 0.00000 -0.00015 -0.00015 3.09868 D37 1.56654 0.00000 0.00000 -0.00009 -0.00009 1.56645 D38 -2.85475 0.00000 0.00000 0.00023 0.00023 -2.85452 D39 -0.39579 0.00000 0.00000 -0.00028 -0.00028 -0.39607 D40 -1.13650 0.00001 0.00000 0.00034 0.00034 -1.13616 D41 0.72540 0.00001 0.00000 0.00066 0.00066 0.72606 D42 -3.09883 0.00001 0.00000 0.00015 0.00015 -3.09868 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000531 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-4.057254D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4077 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4077 -DE/DX = 0.0 ! ! R4 R(3,7) 1.0886 -DE/DX = 0.0 ! ! R5 R(3,8) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,11) 1.9655 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0886 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0899 -DE/DX = 0.0 ! ! R9 R(4,12) 1.9655 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4077 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4077 -DE/DX = 0.0 ! ! R13 R(11,15) 1.0886 -DE/DX = 0.0 ! ! R14 R(11,16) 1.0899 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0886 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6364 -DE/DX = 0.0 ! ! A2 A(2,1,4) 117.6364 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.9163 -DE/DX = 0.0 ! ! A4 A(1,3,7) 117.9537 -DE/DX = 0.0 ! ! A5 A(1,3,8) 118.2326 -DE/DX = 0.0 ! ! A6 A(1,3,11) 103.6768 -DE/DX = 0.0 ! ! A7 A(7,3,8) 112.4639 -DE/DX = 0.0 ! ! A8 A(7,3,11) 97.7872 -DE/DX = 0.0 ! ! A9 A(8,3,11) 102.4054 -DE/DX = 0.0 ! ! A10 A(1,4,5) 117.9537 -DE/DX = 0.0 ! ! A11 A(1,4,6) 118.2326 -DE/DX = 0.0 ! ! A12 A(1,4,12) 103.6768 -DE/DX = 0.0 ! ! A13 A(5,4,6) 112.4639 -DE/DX = 0.0 ! ! A14 A(5,4,12) 97.7872 -DE/DX = 0.0 ! ! A15 A(6,4,12) 102.4054 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.6364 -DE/DX = 0.0 ! ! A17 A(10,9,12) 117.6364 -DE/DX = 0.0 ! ! A18 A(11,9,12) 119.9163 -DE/DX = 0.0 ! ! A19 A(3,11,9) 103.6768 -DE/DX = 0.0 ! ! A20 A(3,11,15) 97.7872 -DE/DX = 0.0 ! ! A21 A(3,11,16) 102.4054 -DE/DX = 0.0 ! ! A22 A(9,11,15) 117.9537 -DE/DX = 0.0 ! ! A23 A(9,11,16) 118.2326 -DE/DX = 0.0 ! ! A24 A(15,11,16) 112.4639 -DE/DX = 0.0 ! ! A25 A(4,12,9) 103.6768 -DE/DX = 0.0 ! ! A26 A(4,12,13) 97.7872 -DE/DX = 0.0 ! ! A27 A(4,12,14) 102.4054 -DE/DX = 0.0 ! ! A28 A(9,12,13) 117.9537 -DE/DX = 0.0 ! ! A29 A(9,12,14) 118.2326 -DE/DX = 0.0 ! ! A30 A(13,12,14) 112.4639 -DE/DX = 0.0 ! ! D1 D(2,1,3,7) 163.565 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 22.677 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -89.7564 -DE/DX = 0.0 ! ! D4 D(4,1,3,7) -41.5621 -DE/DX = 0.0 ! ! D5 D(4,1,3,8) 177.5499 -DE/DX = 0.0 ! ! D6 D(4,1,3,11) 65.1165 -DE/DX = 0.0 ! ! D7 D(2,1,4,5) -163.565 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -22.677 -DE/DX = 0.0 ! ! D9 D(2,1,4,12) 89.7564 -DE/DX = 0.0 ! ! D10 D(3,1,4,5) 41.5621 -DE/DX = 0.0 ! ! D11 D(3,1,4,6) -177.5499 -DE/DX = 0.0 ! ! D12 D(3,1,4,12) -65.1165 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) -54.0214 -DE/DX = 0.0 ! ! D14 D(1,3,11,15) 67.3247 -DE/DX = 0.0 ! ! D15 D(1,3,11,16) -177.5273 -DE/DX = 0.0 ! ! D16 D(7,3,11,9) 67.3247 -DE/DX = 0.0 ! ! D17 D(7,3,11,15) -171.3291 -DE/DX = 0.0 ! ! D18 D(7,3,11,16) -56.1812 -DE/DX = 0.0 ! ! D19 D(8,3,11,9) -177.5273 -DE/DX = 0.0 ! ! D20 D(8,3,11,15) -56.1812 -DE/DX = 0.0 ! ! D21 D(8,3,11,16) 58.9668 -DE/DX = 0.0 ! ! D22 D(1,4,12,9) 54.0214 -DE/DX = 0.0 ! ! D23 D(1,4,12,13) -67.3248 -DE/DX = 0.0 ! ! D24 D(1,4,12,14) 177.5273 -DE/DX = 0.0 ! ! D25 D(5,4,12,9) -67.3248 -DE/DX = 0.0 ! ! D26 D(5,4,12,13) 171.3291 -DE/DX = 0.0 ! ! D27 D(5,4,12,14) 56.1812 -DE/DX = 0.0 ! ! D28 D(6,4,12,9) 177.5273 -DE/DX = 0.0 ! ! D29 D(6,4,12,13) 56.1812 -DE/DX = 0.0 ! ! D30 D(6,4,12,14) -58.9668 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) -89.7564 -DE/DX = 0.0 ! ! D32 D(10,9,11,15) 163.565 -DE/DX = 0.0 ! ! D33 D(10,9,11,16) 22.677 -DE/DX = 0.0 ! ! D34 D(12,9,11,3) 65.1165 -DE/DX = 0.0 ! ! D35 D(12,9,11,15) -41.5621 -DE/DX = 0.0 ! ! D36 D(12,9,11,16) 177.5499 -DE/DX = 0.0 ! ! D37 D(10,9,12,4) 89.7564 -DE/DX = 0.0 ! ! D38 D(10,9,12,13) -163.565 -DE/DX = 0.0 ! ! D39 D(10,9,12,14) -22.677 -DE/DX = 0.0 ! ! D40 D(11,9,12,4) -65.1165 -DE/DX = 0.0 ! ! D41 D(11,9,12,13) 41.5621 -DE/DX = 0.0 ! ! D42 D(11,9,12,14) -177.5499 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429391 -0.000001 -0.271217 2 1 0 1.813380 -0.000001 -1.291880 3 6 0 0.951334 -1.218590 0.246587 4 6 0 0.951334 1.218588 0.246587 5 1 0 0.824263 1.300126 1.324711 6 1 0 1.309438 2.145203 -0.201805 7 1 0 0.824263 -1.300127 1.324711 8 1 0 1.309438 -2.145205 -0.201805 9 6 0 -1.429391 -0.000001 0.271216 10 1 0 -1.813380 -0.000001 1.291879 11 6 0 -0.951334 -1.218590 -0.246587 12 6 0 -0.951334 1.218588 -0.246587 13 1 0 -0.824263 1.300126 -1.324712 14 1 0 -1.309438 2.145203 0.201805 15 1 0 -0.824263 -1.300127 -1.324712 16 1 0 -1.309438 -2.145205 0.201805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090505 0.000000 3 C 1.407699 2.143586 0.000000 4 C 1.407699 2.143586 2.437178 0.000000 5 H 2.145576 3.084677 2.742704 1.088645 0.000000 6 H 2.149676 2.458479 3.412389 1.089913 1.811023 7 H 2.145576 3.084677 1.088645 2.742704 2.600253 8 H 2.149676 2.458479 1.089912 3.412389 3.799467 9 C 2.909789 3.599838 2.674588 2.674588 2.806980 10 H 3.599838 4.452999 3.197068 3.197068 2.940845 11 C 2.674588 3.197068 1.965545 3.131007 3.459140 12 C 2.674588 3.197068 3.131007 1.965545 2.372419 13 H 2.806980 2.940845 3.459140 2.372419 3.120429 14 H 3.510959 4.072467 4.053172 2.443709 2.554947 15 H 2.806980 2.940845 2.372419 3.459140 4.061822 16 H 3.510959 4.072467 2.443709 4.053172 4.205223 6 7 8 9 10 6 H 0.000000 7 H 3.799467 0.000000 8 H 4.290408 1.811023 0.000000 9 C 3.510959 2.806980 3.510959 0.000000 10 H 4.072467 2.940845 4.072467 1.090505 0.000000 11 C 4.053172 2.372419 2.443709 1.407699 2.143586 12 C 2.443709 3.459140 4.053172 1.407699 2.143586 13 H 2.554947 4.061822 4.205223 2.145576 3.084677 14 H 2.649795 4.205223 5.042719 2.149676 2.458479 15 H 4.205223 3.120430 2.554947 2.145576 3.084677 16 H 5.042719 2.554947 2.649795 2.149676 2.458479 11 12 13 14 15 11 C 0.000000 12 C 2.437178 0.000000 13 H 2.742704 1.088645 0.000000 14 H 3.412389 1.089913 1.811023 0.000000 15 H 1.088645 2.742704 2.600253 3.799467 0.000000 16 H 1.089912 3.412389 3.799467 4.290408 1.811023 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.866258 1.168895 0.000000 2 1 0 0.456030 2.179298 0.000000 3 6 0 0.866258 0.464155 -1.218589 4 6 0 0.866258 0.464155 1.218589 5 1 0 1.504233 -0.414189 1.300126 6 1 0 0.825208 1.036525 2.145204 7 1 0 1.504233 -0.414189 -1.300126 8 1 0 0.825208 1.036525 -2.145204 9 6 0 -0.866258 -1.168895 0.000000 10 1 0 -0.456030 -2.179298 0.000000 11 6 0 -0.866258 -0.464155 -1.218589 12 6 0 -0.866258 -0.464155 1.218589 13 1 0 -1.504233 0.414189 1.300126 14 1 0 -0.825208 -1.036525 2.145204 15 1 0 -1.504233 0.414189 -1.300126 16 1 0 -0.825208 -1.036525 -2.145204 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5152544 4.0742099 2.4604123 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18658 -10.18658 -10.18657 -10.18656 -10.16936 Alpha occ. eigenvalues -- -10.16936 -0.80664 -0.74808 -0.69957 -0.62949 Alpha occ. eigenvalues -- -0.55627 -0.54152 -0.46975 -0.44885 -0.43224 Alpha occ. eigenvalues -- -0.40016 -0.37175 -0.36437 -0.35742 -0.34726 Alpha occ. eigenvalues -- -0.33442 -0.26451 -0.19331 Alpha virt. eigenvalues -- -0.01151 0.06409 0.10946 0.11176 0.13034 Alpha virt. eigenvalues -- 0.14665 0.15216 0.15431 0.18920 0.19154 Alpha virt. eigenvalues -- 0.19788 0.19912 0.22334 0.30406 0.31673 Alpha virt. eigenvalues -- 0.35217 0.35261 0.50261 0.51144 0.51632 Alpha virt. eigenvalues -- 0.52422 0.57509 0.57634 0.60944 0.62526 Alpha virt. eigenvalues -- 0.63413 0.64891 0.66895 0.74381 0.74766 Alpha virt. eigenvalues -- 0.79543 0.80620 0.81011 0.83891 0.85948 Alpha virt. eigenvalues -- 0.86116 0.87834 0.90607 0.93802 0.94154 Alpha virt. eigenvalues -- 0.94204 0.96047 0.97657 1.04761 1.16463 Alpha virt. eigenvalues -- 1.18017 1.22311 1.24578 1.37564 1.39589 Alpha virt. eigenvalues -- 1.40557 1.52892 1.56417 1.58506 1.71438 Alpha virt. eigenvalues -- 1.73381 1.74587 1.80069 1.80969 1.89201 Alpha virt. eigenvalues -- 1.95254 2.01558 2.04012 2.08569 2.08578 Alpha virt. eigenvalues -- 2.09204 2.24184 2.24525 2.26490 2.27458 Alpha virt. eigenvalues -- 2.28783 2.29550 2.31051 2.47249 2.51608 Alpha virt. eigenvalues -- 2.58678 2.59426 2.76202 2.79134 2.81257 Alpha virt. eigenvalues -- 2.84643 4.14437 4.25251 4.26655 4.42230 Alpha virt. eigenvalues -- 4.42307 4.50725 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.832566 0.377878 0.552686 0.552686 -0.033064 -0.028109 2 H 0.377878 0.616888 -0.053261 -0.053261 0.005617 -0.007272 3 C 0.552686 -0.053261 5.092174 -0.047660 -0.008038 0.005482 4 C 0.552686 -0.053261 -0.047660 5.092174 0.375426 0.359530 5 H -0.033064 0.005617 -0.008038 0.375426 0.575681 -0.041727 6 H -0.028109 -0.007272 0.005482 0.359530 -0.041727 0.577463 7 H -0.033064 0.005617 0.375426 -0.008038 0.004801 -0.000122 8 H -0.028109 -0.007272 0.359530 0.005482 -0.000122 -0.000204 9 C -0.055424 -0.000551 -0.040188 -0.040188 -0.007701 0.002185 10 H -0.000551 0.000027 -0.001123 -0.001123 0.001526 -0.000049 11 C -0.040188 -0.001123 0.149140 -0.021666 -0.000152 0.000566 12 C -0.040188 -0.001123 -0.021666 0.149140 -0.023518 -0.009439 13 H -0.007701 0.001526 -0.000152 -0.023518 0.002422 -0.002101 14 H 0.002185 -0.000049 0.000566 -0.009439 -0.002101 -0.000793 15 H -0.007701 0.001526 -0.023518 -0.000152 0.000066 -0.000044 16 H 0.002185 -0.000049 -0.009439 0.000566 -0.000044 -0.000002 7 8 9 10 11 12 1 C -0.033064 -0.028109 -0.055424 -0.000551 -0.040188 -0.040188 2 H 0.005617 -0.007272 -0.000551 0.000027 -0.001123 -0.001123 3 C 0.375426 0.359530 -0.040188 -0.001123 0.149140 -0.021666 4 C -0.008038 0.005482 -0.040188 -0.001123 -0.021666 0.149140 5 H 0.004801 -0.000122 -0.007701 0.001526 -0.000152 -0.023518 6 H -0.000122 -0.000204 0.002185 -0.000049 0.000566 -0.009439 7 H 0.575681 -0.041727 -0.007701 0.001526 -0.023518 -0.000152 8 H -0.041727 0.577463 0.002185 -0.000049 -0.009439 0.000566 9 C -0.007701 0.002185 4.832566 0.377878 0.552686 0.552686 10 H 0.001526 -0.000049 0.377878 0.616888 -0.053261 -0.053261 11 C -0.023518 -0.009439 0.552686 -0.053261 5.092174 -0.047660 12 C -0.000152 0.000566 0.552686 -0.053261 -0.047660 5.092174 13 H 0.000066 -0.000044 -0.033064 0.005617 -0.008038 0.375426 14 H -0.000044 -0.000002 -0.028109 -0.007272 0.005482 0.359530 15 H 0.002422 -0.002101 -0.033064 0.005617 0.375426 -0.008038 16 H -0.002101 -0.000793 -0.028109 -0.007272 0.359530 0.005482 13 14 15 16 1 C -0.007701 0.002185 -0.007701 0.002185 2 H 0.001526 -0.000049 0.001526 -0.000049 3 C -0.000152 0.000566 -0.023518 -0.009439 4 C -0.023518 -0.009439 -0.000152 0.000566 5 H 0.002422 -0.002101 0.000066 -0.000044 6 H -0.002101 -0.000793 -0.000044 -0.000002 7 H 0.000066 -0.000044 0.002422 -0.002101 8 H -0.000044 -0.000002 -0.002101 -0.000793 9 C -0.033064 -0.028109 -0.033064 -0.028109 10 H 0.005617 -0.007272 0.005617 -0.007272 11 C -0.008038 0.005482 0.375426 0.359530 12 C 0.375426 0.359530 -0.008038 0.005482 13 H 0.575681 -0.041727 0.004801 -0.000122 14 H -0.041727 0.577463 -0.000122 -0.000204 15 H 0.004801 -0.000122 0.575681 -0.041727 16 H -0.000122 -0.000204 -0.041727 0.577463 Mulliken charges: 1 1 C -0.046087 2 H 0.114881 3 C -0.329960 4 C -0.329960 5 H 0.150928 6 H 0.144635 7 H 0.150928 8 H 0.144635 9 C -0.046087 10 H 0.114881 11 C -0.329960 12 C -0.329960 13 H 0.150928 14 H 0.144635 15 H 0.150928 16 H 0.144635 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068794 3 C -0.034397 4 C -0.034397 9 C 0.068794 11 C -0.034397 12 C -0.034397 Electronic spatial extent (au): = 570.8669 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.2536 YY= -37.5350 ZZ= -35.5142 XY= -2.8944 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1526 YY= 0.5659 ZZ= 2.5867 XY= -2.8944 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -250.4414 YYYY= -208.4832 ZZZZ= -319.8357 XXXY= -78.0740 XXXZ= 0.0000 YYYX= -68.1267 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -82.1264 XXZZ= -95.6027 YYZZ= -86.4007 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -20.1254 N-N= 2.306620006809D+02 E-N=-1.003458625763D+03 KE= 2.321957224346D+02 Symmetry A KE= 1.166599219820D+02 Symmetry B KE= 1.155358004526D+02 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RB3LYP|6-31G(d)|C6H10|JS4211|02-Dec -2013|0||# opt=(calcfc,ts,modredundant) freq b3lyp/6-31g(d) geom=conne ctivity||JS_CHAIR_ts_bond_optdfreq||0,1|C,1.4293911888,-0.0000007974,- 0.2712166568|H,1.8133804024,-0.0000007621,-1.2918796625|C,0.9513341842 ,-1.218589648,0.2465867689|C,0.9513342046,1.2185881403,0.2465867252|H, 0.8242628959,1.3001257176,1.3247114134|H,1.3094380629,2.1452033432,-0. 2018050352|H,0.82426288,-1.300127141,1.3247114436|H,1.3094379783,-2.14 52048538,-0.2018049537|C,-1.4293911453,-0.0000007973,0.2712163524|H,-1 .8133803589,-0.0000007619,1.2918793582|C,-0.9513341408,-1.218589648,-0 .2465870733|C,-0.9513341611,1.2185881404,-0.2465870296|H,-0.8242628524 ,1.3001257177,-1.3247117177|H,-1.3094380192,2.1452033433,0.2018047308| H,-0.8242628366,-1.300127141,-1.3247117479|H,-1.309437935,-2.145204853 7,0.2018046494||Version=EM64W-G09RevD.01|State=1-A|HF=-234.5569505|RMS D=9.663e-009|RMSF=1.412e-005|Dipole=0.,0.0000003,0.|Quadrupole=-3.2168 247,1.9231804,1.2936443,0.,-1.2064294,0.|PG=C02 [X(C6H10)]||@ OLD HORSE! OLD HORSE! WHAT BROUGHT YOU HERE? FROM SACARAP' TO PORTLAND PIER I'VE CARTED STONE THIS MANY A YEAR; TILL, KILLED BY BLOWS AND SORE ABUSE, THEY SALTED ME DOWN FOR SAILORS' USE. THE SAILORS THEY DO ME DESPISE; THEY TURN ME OVER AND DAMN MY EYES; CUT OFF MY MEAT, AND SCRAPE MY BONES, AND PITCH ME OVER TO DAVY JONES. SAILORS' COMPLAINT ABOUT THE BEEF SERVED ON SHIPBOARD, CIRCA 1835. Job cpu time: 0 days 0 hours 1 minutes 44.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 10:17:11 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\Chair\JS_CHAIRBOND_TS_OPTdfreq.chk" ------------------------- JS_CHAIR_ts_bond_optdfreq ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4293911888,-0.0000007974,-0.2712166568 H,0,1.8133804024,-0.0000007621,-1.2918796625 C,0,0.9513341842,-1.218589648,0.2465867689 C,0,0.9513342046,1.2185881403,0.2465867252 H,0,0.8242628959,1.3001257176,1.3247114134 H,0,1.3094380629,2.1452033432,-0.2018050352 H,0,0.82426288,-1.300127141,1.3247114436 H,0,1.3094379783,-2.1452048538,-0.2018049537 C,0,-1.4293911453,-0.0000007973,0.2712163524 H,0,-1.8133803589,-0.0000007619,1.2918793582 C,0,-0.9513341408,-1.218589648,-0.2465870733 C,0,-0.9513341611,1.2185881404,-0.2465870296 H,0,-0.8242628524,1.3001257177,-1.3247117177 H,0,-1.3094380192,2.1452033433,0.2018047308 H,0,-0.8242628366,-1.300127141,-1.3247117479 H,0,-1.309437935,-2.1452048537,0.2018046494 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4077 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4077 calculate D2E/DX2 analytically ! ! R4 R(3,7) 1.0886 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.0899 calculate D2E/DX2 analytically ! ! R6 R(3,11) 1.9655 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0886 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0899 calculate D2E/DX2 analytically ! ! R9 R(4,12) 1.9655 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0905 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4077 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.4077 calculate D2E/DX2 analytically ! ! R13 R(11,15) 1.0886 calculate D2E/DX2 analytically ! ! R14 R(11,16) 1.0899 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0886 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0899 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.6364 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 117.6364 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.9163 calculate D2E/DX2 analytically ! ! A4 A(1,3,7) 117.9537 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 118.2326 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 103.6768 calculate D2E/DX2 analytically ! ! A7 A(7,3,8) 112.4639 calculate D2E/DX2 analytically ! ! A8 A(7,3,11) 97.7872 calculate D2E/DX2 analytically ! ! A9 A(8,3,11) 102.4054 calculate D2E/DX2 analytically ! ! A10 A(1,4,5) 117.9537 calculate D2E/DX2 analytically ! ! A11 A(1,4,6) 118.2326 calculate D2E/DX2 analytically ! ! A12 A(1,4,12) 103.6768 calculate D2E/DX2 analytically ! ! A13 A(5,4,6) 112.4639 calculate D2E/DX2 analytically ! ! A14 A(5,4,12) 97.7872 calculate D2E/DX2 analytically ! ! A15 A(6,4,12) 102.4054 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 117.6364 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 117.6364 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 119.9163 calculate D2E/DX2 analytically ! ! A19 A(3,11,9) 103.6768 calculate D2E/DX2 analytically ! ! A20 A(3,11,15) 97.7872 calculate D2E/DX2 analytically ! ! A21 A(3,11,16) 102.4054 calculate D2E/DX2 analytically ! ! A22 A(9,11,15) 117.9537 calculate D2E/DX2 analytically ! ! A23 A(9,11,16) 118.2326 calculate D2E/DX2 analytically ! ! A24 A(15,11,16) 112.4639 calculate D2E/DX2 analytically ! ! A25 A(4,12,9) 103.6768 calculate D2E/DX2 analytically ! ! A26 A(4,12,13) 97.7872 calculate D2E/DX2 analytically ! ! A27 A(4,12,14) 102.4054 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 117.9537 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 118.2326 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 112.4639 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,7) 163.565 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) 22.677 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -89.7564 calculate D2E/DX2 analytically ! ! D4 D(4,1,3,7) -41.5621 calculate D2E/DX2 analytically ! ! D5 D(4,1,3,8) 177.5499 calculate D2E/DX2 analytically ! ! D6 D(4,1,3,11) 65.1165 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,5) -163.565 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -22.677 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,12) 89.7564 calculate D2E/DX2 analytically ! ! D10 D(3,1,4,5) 41.5621 calculate D2E/DX2 analytically ! ! D11 D(3,1,4,6) -177.5499 calculate D2E/DX2 analytically ! ! D12 D(3,1,4,12) -65.1165 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,9) -54.0214 calculate D2E/DX2 analytically ! ! D14 D(1,3,11,15) 67.3247 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,16) -177.5273 calculate D2E/DX2 analytically ! ! D16 D(7,3,11,9) 67.3247 calculate D2E/DX2 analytically ! ! D17 D(7,3,11,15) -171.3291 calculate D2E/DX2 analytically ! ! D18 D(7,3,11,16) -56.1812 calculate D2E/DX2 analytically ! ! D19 D(8,3,11,9) -177.5273 calculate D2E/DX2 analytically ! ! D20 D(8,3,11,15) -56.1812 calculate D2E/DX2 analytically ! ! D21 D(8,3,11,16) 58.9668 calculate D2E/DX2 analytically ! ! D22 D(1,4,12,9) 54.0214 calculate D2E/DX2 analytically ! ! D23 D(1,4,12,13) -67.3248 calculate D2E/DX2 analytically ! ! D24 D(1,4,12,14) 177.5273 calculate D2E/DX2 analytically ! ! D25 D(5,4,12,9) -67.3248 calculate D2E/DX2 analytically ! ! D26 D(5,4,12,13) 171.3291 calculate D2E/DX2 analytically ! ! D27 D(5,4,12,14) 56.1812 calculate D2E/DX2 analytically ! ! D28 D(6,4,12,9) 177.5273 calculate D2E/DX2 analytically ! ! D29 D(6,4,12,13) 56.1812 calculate D2E/DX2 analytically ! ! D30 D(6,4,12,14) -58.9668 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,3) -89.7564 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,15) 163.565 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,16) 22.677 calculate D2E/DX2 analytically ! ! D34 D(12,9,11,3) 65.1165 calculate D2E/DX2 analytically ! ! D35 D(12,9,11,15) -41.5621 calculate D2E/DX2 analytically ! ! D36 D(12,9,11,16) 177.5499 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,4) 89.7564 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,13) -163.565 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,14) -22.677 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,4) -65.1165 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,13) 41.5621 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,14) -177.5499 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429391 -0.000001 -0.271217 2 1 0 1.813380 -0.000001 -1.291880 3 6 0 0.951334 -1.218590 0.246587 4 6 0 0.951334 1.218588 0.246587 5 1 0 0.824263 1.300126 1.324711 6 1 0 1.309438 2.145203 -0.201805 7 1 0 0.824263 -1.300127 1.324711 8 1 0 1.309438 -2.145205 -0.201805 9 6 0 -1.429391 -0.000001 0.271216 10 1 0 -1.813380 -0.000001 1.291879 11 6 0 -0.951334 -1.218590 -0.246587 12 6 0 -0.951334 1.218588 -0.246587 13 1 0 -0.824263 1.300126 -1.324712 14 1 0 -1.309438 2.145203 0.201805 15 1 0 -0.824263 -1.300127 -1.324712 16 1 0 -1.309438 -2.145205 0.201805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090505 0.000000 3 C 1.407699 2.143586 0.000000 4 C 1.407699 2.143586 2.437178 0.000000 5 H 2.145576 3.084677 2.742704 1.088645 0.000000 6 H 2.149676 2.458479 3.412389 1.089913 1.811023 7 H 2.145576 3.084677 1.088645 2.742704 2.600253 8 H 2.149676 2.458479 1.089912 3.412389 3.799467 9 C 2.909789 3.599838 2.674588 2.674588 2.806980 10 H 3.599838 4.452999 3.197068 3.197068 2.940845 11 C 2.674588 3.197068 1.965545 3.131007 3.459140 12 C 2.674588 3.197068 3.131007 1.965545 2.372419 13 H 2.806980 2.940845 3.459140 2.372419 3.120429 14 H 3.510959 4.072467 4.053172 2.443709 2.554947 15 H 2.806980 2.940845 2.372419 3.459140 4.061822 16 H 3.510959 4.072467 2.443709 4.053172 4.205223 6 7 8 9 10 6 H 0.000000 7 H 3.799467 0.000000 8 H 4.290408 1.811023 0.000000 9 C 3.510959 2.806980 3.510959 0.000000 10 H 4.072467 2.940845 4.072467 1.090505 0.000000 11 C 4.053172 2.372419 2.443709 1.407699 2.143586 12 C 2.443709 3.459140 4.053172 1.407699 2.143586 13 H 2.554947 4.061822 4.205223 2.145576 3.084677 14 H 2.649795 4.205223 5.042719 2.149676 2.458479 15 H 4.205223 3.120430 2.554947 2.145576 3.084677 16 H 5.042719 2.554947 2.649795 2.149676 2.458479 11 12 13 14 15 11 C 0.000000 12 C 2.437178 0.000000 13 H 2.742704 1.088645 0.000000 14 H 3.412389 1.089913 1.811023 0.000000 15 H 1.088645 2.742704 2.600253 3.799467 0.000000 16 H 1.089912 3.412389 3.799467 4.290408 1.811023 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.866258 1.168895 0.000000 2 1 0 0.456030 2.179298 0.000000 3 6 0 0.866258 0.464155 -1.218589 4 6 0 0.866258 0.464155 1.218589 5 1 0 1.504233 -0.414189 1.300126 6 1 0 0.825208 1.036525 2.145204 7 1 0 1.504233 -0.414189 -1.300126 8 1 0 0.825208 1.036525 -2.145204 9 6 0 -0.866258 -1.168895 0.000000 10 1 0 -0.456030 -2.179298 0.000000 11 6 0 -0.866258 -0.464155 -1.218589 12 6 0 -0.866258 -0.464155 1.218589 13 1 0 -1.504233 0.414189 1.300126 14 1 0 -0.825208 -1.036525 2.145204 15 1 0 -1.504233 0.414189 -1.300126 16 1 0 -0.825208 -1.036525 -2.145204 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5152544 4.0742099 2.4604123 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 B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6620006809 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= 3.13D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\Chair\JS_CHAIRBOND_TS_OPTdfreq.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) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (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) = -234.556950485 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -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= 8.06D+01 5.43D+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= 1.70D+01 9.25D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 5.50D-01 1.96D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 4.70D-03 1.09D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 8.19D-06 6.13D-04. 24 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 9.59D-09 2.60D-05. 5 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.08D-11 5.81D-07. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.27D-14 1.99D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 167 with 27 vectors. Isotropic polarizability for W= 0.000000 67.33 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) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18658 -10.18658 -10.18657 -10.18656 -10.16936 Alpha occ. eigenvalues -- -10.16936 -0.80664 -0.74808 -0.69957 -0.62949 Alpha occ. eigenvalues -- -0.55627 -0.54152 -0.46975 -0.44885 -0.43224 Alpha occ. eigenvalues -- -0.40016 -0.37175 -0.36437 -0.35742 -0.34726 Alpha occ. eigenvalues -- -0.33442 -0.26451 -0.19331 Alpha virt. eigenvalues -- -0.01151 0.06409 0.10946 0.11176 0.13034 Alpha virt. eigenvalues -- 0.14665 0.15216 0.15431 0.18920 0.19154 Alpha virt. eigenvalues -- 0.19788 0.19912 0.22334 0.30406 0.31673 Alpha virt. eigenvalues -- 0.35217 0.35261 0.50261 0.51144 0.51632 Alpha virt. eigenvalues -- 0.52422 0.57509 0.57634 0.60944 0.62526 Alpha virt. eigenvalues -- 0.63413 0.64891 0.66895 0.74381 0.74766 Alpha virt. eigenvalues -- 0.79543 0.80620 0.81011 0.83891 0.85948 Alpha virt. eigenvalues -- 0.86116 0.87834 0.90607 0.93802 0.94154 Alpha virt. eigenvalues -- 0.94204 0.96047 0.97657 1.04761 1.16463 Alpha virt. eigenvalues -- 1.18017 1.22311 1.24578 1.37564 1.39589 Alpha virt. eigenvalues -- 1.40557 1.52892 1.56417 1.58506 1.71438 Alpha virt. eigenvalues -- 1.73381 1.74587 1.80069 1.80969 1.89201 Alpha virt. eigenvalues -- 1.95254 2.01558 2.04012 2.08569 2.08578 Alpha virt. eigenvalues -- 2.09204 2.24184 2.24525 2.26490 2.27458 Alpha virt. eigenvalues -- 2.28783 2.29550 2.31051 2.47249 2.51608 Alpha virt. eigenvalues -- 2.58678 2.59426 2.76202 2.79134 2.81257 Alpha virt. eigenvalues -- 2.84643 4.14437 4.25251 4.26655 4.42230 Alpha virt. eigenvalues -- 4.42307 4.50725 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.832566 0.377878 0.552686 0.552686 -0.033064 -0.028109 2 H 0.377878 0.616888 -0.053261 -0.053261 0.005617 -0.007272 3 C 0.552686 -0.053261 5.092174 -0.047660 -0.008038 0.005482 4 C 0.552686 -0.053261 -0.047660 5.092174 0.375426 0.359530 5 H -0.033064 0.005617 -0.008038 0.375426 0.575681 -0.041727 6 H -0.028109 -0.007272 0.005482 0.359530 -0.041727 0.577463 7 H -0.033064 0.005617 0.375426 -0.008038 0.004801 -0.000122 8 H -0.028109 -0.007272 0.359530 0.005482 -0.000122 -0.000204 9 C -0.055424 -0.000551 -0.040188 -0.040188 -0.007701 0.002185 10 H -0.000551 0.000027 -0.001123 -0.001123 0.001526 -0.000049 11 C -0.040188 -0.001123 0.149140 -0.021666 -0.000152 0.000566 12 C -0.040188 -0.001123 -0.021666 0.149140 -0.023518 -0.009439 13 H -0.007701 0.001526 -0.000152 -0.023518 0.002422 -0.002101 14 H 0.002185 -0.000049 0.000566 -0.009439 -0.002101 -0.000793 15 H -0.007701 0.001526 -0.023518 -0.000152 0.000066 -0.000044 16 H 0.002185 -0.000049 -0.009439 0.000566 -0.000044 -0.000002 7 8 9 10 11 12 1 C -0.033064 -0.028109 -0.055424 -0.000551 -0.040188 -0.040188 2 H 0.005617 -0.007272 -0.000551 0.000027 -0.001123 -0.001123 3 C 0.375426 0.359530 -0.040188 -0.001123 0.149140 -0.021666 4 C -0.008038 0.005482 -0.040188 -0.001123 -0.021666 0.149140 5 H 0.004801 -0.000122 -0.007701 0.001526 -0.000152 -0.023518 6 H -0.000122 -0.000204 0.002185 -0.000049 0.000566 -0.009439 7 H 0.575681 -0.041727 -0.007701 0.001526 -0.023518 -0.000152 8 H -0.041727 0.577463 0.002185 -0.000049 -0.009439 0.000566 9 C -0.007701 0.002185 4.832566 0.377878 0.552686 0.552686 10 H 0.001526 -0.000049 0.377878 0.616888 -0.053261 -0.053261 11 C -0.023518 -0.009439 0.552686 -0.053261 5.092174 -0.047660 12 C -0.000152 0.000566 0.552686 -0.053261 -0.047660 5.092174 13 H 0.000066 -0.000044 -0.033064 0.005617 -0.008038 0.375426 14 H -0.000044 -0.000002 -0.028109 -0.007272 0.005482 0.359530 15 H 0.002422 -0.002101 -0.033064 0.005617 0.375426 -0.008038 16 H -0.002101 -0.000793 -0.028109 -0.007272 0.359530 0.005482 13 14 15 16 1 C -0.007701 0.002185 -0.007701 0.002185 2 H 0.001526 -0.000049 0.001526 -0.000049 3 C -0.000152 0.000566 -0.023518 -0.009439 4 C -0.023518 -0.009439 -0.000152 0.000566 5 H 0.002422 -0.002101 0.000066 -0.000044 6 H -0.002101 -0.000793 -0.000044 -0.000002 7 H 0.000066 -0.000044 0.002422 -0.002101 8 H -0.000044 -0.000002 -0.002101 -0.000793 9 C -0.033064 -0.028109 -0.033064 -0.028109 10 H 0.005617 -0.007272 0.005617 -0.007272 11 C -0.008038 0.005482 0.375426 0.359530 12 C 0.375426 0.359530 -0.008038 0.005482 13 H 0.575681 -0.041727 0.004801 -0.000122 14 H -0.041727 0.577463 -0.000122 -0.000204 15 H 0.004801 -0.000122 0.575681 -0.041727 16 H -0.000122 -0.000204 -0.041727 0.577463 Mulliken charges: 1 1 C -0.046087 2 H 0.114881 3 C -0.329960 4 C -0.329960 5 H 0.150928 6 H 0.144635 7 H 0.150928 8 H 0.144635 9 C -0.046087 10 H 0.114881 11 C -0.329960 12 C -0.329960 13 H 0.150928 14 H 0.144635 15 H 0.150928 16 H 0.144635 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068794 3 C -0.034397 4 C -0.034397 9 C 0.068794 11 C -0.034397 12 C -0.034397 APT charges: 1 1 C -0.200424 2 H 0.009373 3 C 0.126725 4 C 0.126725 5 H -0.029405 6 H -0.001795 7 H -0.029405 8 H -0.001795 9 C -0.200424 10 H 0.009373 11 C 0.126725 12 C 0.126725 13 H -0.029405 14 H -0.001795 15 H -0.029405 16 H -0.001795 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.191051 3 C 0.095525 4 C 0.095525 9 C -0.191051 11 C 0.095526 12 C 0.095525 Electronic spatial extent (au): = 570.8669 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.2536 YY= -37.5350 ZZ= -35.5142 XY= -2.8944 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1526 YY= 0.5659 ZZ= 2.5867 XY= -2.8944 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -250.4414 YYYY= -208.4832 ZZZZ= -319.8357 XXXY= -78.0740 XXXZ= 0.0000 YYYX= -68.1267 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -82.1264 XXZZ= -95.6027 YYZZ= -86.4007 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -20.1254 N-N= 2.306620006809D+02 E-N=-1.003458625192D+03 KE= 2.321957222083D+02 Symmetry A KE= 1.166599218506D+02 Symmetry B KE= 1.155358003577D+02 Exact polarizability: 57.674 10.208 68.455 0.000 0.000 75.862 Approx polarizability: 95.253 29.856 120.638 0.000 0.000 119.420 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 --- -568.1347 -0.0004 -0.0003 0.0004 14.9606 16.9454 Low frequencies --- 27.0544 197.2581 263.9280 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.7119972 4.3542601 1.9274291 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 -- -568.1347 197.2581 263.9239 Red. masses -- 10.4976 2.1472 7.9900 Frc consts -- 1.9964 0.0492 0.3279 IR Inten -- 0.0889 0.8698 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.06 0.10 0.09 0.00 2 1 0.00 0.00 -0.03 0.00 0.00 0.21 0.11 0.10 0.00 3 6 0.39 0.25 0.04 -0.07 0.13 -0.03 0.33 0.20 0.00 4 6 -0.39 -0.25 0.04 0.07 -0.13 -0.03 0.33 0.20 0.00 5 1 0.09 0.07 0.03 -0.03 -0.22 -0.20 0.13 0.06 -0.04 6 1 -0.10 -0.10 -0.03 0.22 -0.25 0.05 0.20 0.14 0.02 7 1 -0.09 -0.07 0.03 0.03 0.22 -0.20 0.13 0.06 0.04 8 1 0.10 0.10 -0.03 -0.22 0.25 0.05 0.20 0.14 -0.02 9 6 0.00 0.00 -0.07 0.00 0.00 0.06 -0.10 -0.09 0.00 10 1 0.00 0.00 -0.03 0.00 0.00 0.21 -0.11 -0.10 0.00 11 6 -0.39 -0.25 0.04 0.07 -0.13 -0.03 -0.33 -0.20 0.00 12 6 0.39 0.25 0.04 -0.07 0.13 -0.03 -0.33 -0.20 0.00 13 1 -0.09 -0.07 0.03 0.03 0.22 -0.20 -0.13 -0.06 -0.04 14 1 0.10 0.10 -0.03 -0.22 0.25 0.05 -0.20 -0.14 0.02 15 1 0.09 0.07 0.03 -0.03 -0.22 -0.20 -0.13 -0.06 0.04 16 1 -0.10 -0.10 -0.03 0.22 -0.25 0.05 -0.20 -0.14 -0.02 4 5 6 B B A Frequencies -- 376.1123 387.5768 442.0359 Red. masses -- 1.9686 4.3078 1.7873 Frc consts -- 0.1641 0.3813 0.2058 IR Inten -- 3.5438 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.06 0.00 0.00 0.00 0.12 0.08 -0.07 0.00 2 1 0.42 0.05 0.00 0.00 0.00 0.11 0.22 -0.01 0.00 3 6 -0.07 0.02 -0.06 -0.17 -0.10 0.17 -0.04 0.05 -0.09 4 6 -0.07 0.02 0.06 0.17 0.10 0.17 -0.04 0.05 0.09 5 1 -0.18 -0.04 0.27 0.22 0.14 0.24 -0.03 0.08 0.35 6 1 -0.11 0.15 -0.02 0.06 0.14 0.14 -0.14 0.25 -0.03 7 1 -0.18 -0.04 -0.27 -0.22 -0.14 0.24 -0.03 0.08 -0.35 8 1 -0.11 0.15 0.02 -0.06 -0.14 0.14 -0.14 0.25 0.03 9 6 0.15 -0.06 0.00 0.00 0.00 -0.12 -0.08 0.07 0.00 10 1 0.42 0.05 0.00 0.00 0.00 -0.11 -0.22 0.01 0.00 11 6 -0.07 0.02 0.06 -0.17 -0.10 -0.17 0.04 -0.05 -0.09 12 6 -0.07 0.02 -0.06 0.17 0.10 -0.17 0.04 -0.05 0.09 13 1 -0.18 -0.04 -0.27 0.22 0.14 -0.24 0.03 -0.08 0.35 14 1 -0.11 0.15 0.02 0.06 0.14 -0.14 0.14 -0.25 -0.03 15 1 -0.18 -0.04 0.27 -0.22 -0.14 -0.24 0.03 -0.08 -0.35 16 1 -0.11 0.15 -0.02 -0.06 -0.14 -0.14 0.14 -0.25 0.03 7 8 9 B A A Frequencies -- 488.0570 515.7162 780.8240 Red. masses -- 1.5459 2.7765 1.3896 Frc consts -- 0.2170 0.4351 0.4992 IR Inten -- 1.4796 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 0.00 0.17 0.18 0.00 -0.12 -0.03 0.00 2 1 -0.34 -0.20 0.00 0.50 0.31 0.00 0.46 0.19 0.00 3 6 0.04 0.03 -0.06 -0.08 0.04 0.06 -0.01 0.02 -0.03 4 6 0.04 0.03 0.06 -0.08 0.04 -0.06 -0.01 0.02 0.03 5 1 0.16 0.13 0.26 -0.10 0.01 -0.14 -0.11 -0.06 -0.08 6 1 -0.16 0.17 -0.03 -0.02 -0.06 0.01 0.30 0.07 0.02 7 1 0.16 0.13 -0.26 -0.10 0.01 0.14 -0.11 -0.06 0.08 8 1 -0.16 0.17 0.03 -0.02 -0.06 -0.01 0.30 0.07 -0.02 9 6 -0.05 -0.09 0.00 -0.17 -0.18 0.00 0.12 0.03 0.00 10 1 -0.34 -0.20 0.00 -0.50 -0.31 0.00 -0.46 -0.19 0.00 11 6 0.04 0.03 0.06 0.08 -0.04 0.06 0.01 -0.02 -0.03 12 6 0.04 0.03 -0.06 0.08 -0.04 -0.06 0.01 -0.02 0.03 13 1 0.16 0.13 -0.26 0.10 -0.01 -0.14 0.11 0.06 -0.08 14 1 -0.16 0.17 0.03 0.02 0.06 0.01 -0.30 -0.07 0.02 15 1 0.16 0.13 0.26 0.10 -0.01 0.14 0.11 0.06 0.08 16 1 -0.16 0.17 -0.03 0.02 0.06 -0.01 -0.30 -0.07 -0.02 10 11 12 B B A Frequencies -- 790.2621 828.7296 883.7373 Red. masses -- 1.7324 1.1706 1.1187 Frc consts -- 0.6374 0.4737 0.5148 IR Inten -- 168.7764 0.0000 30.4174 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.09 0.00 0.00 0.00 -0.02 0.00 0.00 0.04 2 1 -0.42 -0.13 0.00 0.00 0.00 0.07 0.00 0.00 0.16 3 6 -0.03 -0.03 0.03 -0.01 0.05 -0.03 -0.01 0.01 -0.04 4 6 -0.03 -0.03 -0.03 0.01 -0.05 -0.03 0.01 -0.01 -0.04 5 1 0.10 0.07 0.04 0.25 0.14 0.21 -0.09 -0.06 0.12 6 1 -0.31 -0.14 0.03 -0.32 0.07 -0.12 -0.44 -0.11 0.00 7 1 0.10 0.07 -0.04 -0.25 -0.14 0.21 0.09 0.06 0.12 8 1 -0.31 -0.14 -0.03 0.32 -0.07 -0.12 0.44 0.11 0.00 9 6 0.14 0.09 0.00 0.00 0.00 0.02 0.00 0.00 0.04 10 1 -0.42 -0.13 0.00 0.00 0.00 -0.07 0.00 0.00 0.16 11 6 -0.03 -0.03 -0.03 -0.01 0.05 0.03 0.01 -0.01 -0.04 12 6 -0.03 -0.03 0.03 0.01 -0.05 0.03 -0.01 0.01 -0.04 13 1 0.10 0.07 -0.04 0.25 0.14 -0.21 0.09 0.06 0.12 14 1 -0.31 -0.14 -0.03 -0.32 0.07 0.12 0.44 0.11 0.00 15 1 0.10 0.07 0.04 -0.25 -0.14 -0.21 -0.09 -0.06 0.12 16 1 -0.31 -0.14 0.03 0.32 -0.07 0.12 -0.44 -0.11 0.00 13 14 15 A A B Frequencies -- 941.3332 988.7203 988.9761 Red. masses -- 1.2602 1.6849 1.1747 Frc consts -- 0.6579 0.9704 0.6770 IR Inten -- 0.8558 0.0000 19.4209 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 -0.08 -0.06 0.00 -0.05 0.02 0.00 2 1 0.00 0.00 -0.19 0.35 0.10 0.00 0.41 0.20 0.00 3 6 0.04 -0.06 0.00 0.04 0.00 0.10 0.01 -0.03 0.04 4 6 -0.04 0.06 0.00 0.04 0.00 -0.10 0.01 -0.03 -0.04 5 1 -0.20 -0.08 -0.29 -0.05 -0.04 0.10 0.22 0.13 0.07 6 1 -0.02 -0.24 0.19 -0.37 0.03 -0.14 -0.27 0.00 -0.07 7 1 0.20 0.08 -0.29 -0.05 -0.04 -0.10 0.22 0.13 -0.07 8 1 0.02 0.24 0.19 -0.37 0.03 0.14 -0.27 0.00 0.07 9 6 0.00 0.00 0.03 0.08 0.06 0.00 -0.05 0.02 0.00 10 1 0.00 0.00 -0.19 -0.35 -0.10 0.00 0.41 0.20 0.00 11 6 -0.04 0.06 0.00 -0.04 0.00 0.10 0.01 -0.03 -0.04 12 6 0.04 -0.06 0.00 -0.04 0.00 -0.10 0.01 -0.03 0.04 13 1 0.20 0.08 -0.29 0.05 0.04 0.10 0.22 0.13 -0.07 14 1 0.02 0.24 0.19 0.37 -0.03 -0.14 -0.27 0.00 0.07 15 1 -0.20 -0.08 -0.29 0.05 0.04 -0.10 0.22 0.13 0.07 16 1 -0.02 -0.24 0.19 0.37 -0.03 0.14 -0.27 0.00 -0.07 16 17 18 B B A Frequencies -- 1001.9707 1036.0361 1052.6814 Red. masses -- 1.0390 1.6574 1.2785 Frc consts -- 0.6146 1.0482 0.8347 IR Inten -- 0.0000 0.2355 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.04 0.00 0.03 -0.02 0.00 2 1 0.00 0.00 -0.28 0.12 0.10 0.00 -0.07 -0.06 0.00 3 6 0.01 -0.02 0.01 0.03 0.01 -0.11 -0.02 -0.01 0.07 4 6 -0.01 0.02 0.01 0.03 0.01 0.11 -0.02 -0.01 -0.07 5 1 0.19 0.14 -0.24 -0.04 -0.06 -0.04 0.15 0.12 0.01 6 1 -0.14 -0.24 0.16 -0.16 -0.32 0.30 0.24 0.29 -0.25 7 1 -0.19 -0.14 -0.24 -0.04 -0.06 0.04 0.15 0.12 -0.01 8 1 0.14 0.24 0.16 -0.16 -0.32 -0.30 0.24 0.29 0.25 9 6 0.00 0.00 0.00 -0.03 0.04 0.00 -0.03 0.02 0.00 10 1 0.00 0.00 0.28 0.12 0.10 0.00 0.07 0.06 0.00 11 6 0.01 -0.02 -0.01 0.03 0.01 0.11 0.02 0.01 0.07 12 6 -0.01 0.02 -0.01 0.03 0.01 -0.11 0.02 0.01 -0.07 13 1 0.19 0.14 0.24 -0.04 -0.06 0.04 -0.15 -0.12 0.01 14 1 -0.14 -0.24 -0.16 -0.16 -0.32 -0.30 -0.24 -0.29 -0.25 15 1 -0.19 -0.14 0.24 -0.04 -0.06 -0.04 -0.15 -0.12 -0.01 16 1 0.14 0.24 -0.16 -0.16 -0.32 0.30 -0.24 -0.29 0.25 19 20 21 A B A Frequencies -- 1056.3909 1127.1624 1127.8829 Red. masses -- 1.0470 1.2299 1.2106 Frc consts -- 0.6884 0.9206 0.9074 IR Inten -- 1.5176 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.03 0.02 -0.03 0.00 2 1 0.00 0.00 0.16 0.00 0.00 -0.03 -0.23 -0.14 0.00 3 6 0.02 -0.01 -0.01 0.06 0.03 0.02 -0.01 0.05 0.03 4 6 -0.02 0.01 -0.01 -0.06 -0.03 0.02 -0.01 0.05 -0.03 5 1 -0.36 -0.21 0.13 0.27 0.19 -0.06 -0.40 -0.21 -0.02 6 1 0.13 0.15 -0.09 0.31 0.17 -0.08 0.05 0.06 -0.04 7 1 0.36 0.21 0.13 -0.27 -0.19 -0.06 -0.40 -0.21 0.02 8 1 -0.13 -0.15 -0.09 -0.31 -0.17 -0.08 0.05 0.06 0.04 9 6 0.00 0.00 0.01 0.00 0.00 -0.03 -0.02 0.03 0.00 10 1 0.00 0.00 0.16 0.00 0.00 0.03 0.23 0.14 0.00 11 6 -0.02 0.01 -0.01 0.06 0.03 -0.02 0.01 -0.05 0.03 12 6 0.02 -0.01 -0.01 -0.06 -0.03 -0.02 0.01 -0.05 -0.03 13 1 0.36 0.21 0.13 0.27 0.19 0.06 0.40 0.21 -0.02 14 1 -0.13 -0.15 -0.09 0.31 0.17 0.08 -0.05 -0.06 -0.04 15 1 -0.36 -0.21 0.13 -0.27 -0.19 0.06 0.40 0.21 0.02 16 1 0.13 0.15 -0.09 -0.31 -0.17 0.08 -0.05 -0.06 0.04 22 23 24 B A A Frequencies -- 1160.0660 1259.6690 1271.9376 Red. masses -- 1.3791 1.4192 1.8612 Frc consts -- 1.0935 1.3268 1.7741 IR Inten -- 0.5294 1.4947 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.00 0.00 0.09 -0.04 0.15 0.00 2 1 -0.04 -0.02 0.00 0.00 0.00 0.54 -0.09 0.14 0.00 3 6 0.07 0.02 0.06 0.04 -0.04 -0.05 0.03 -0.07 -0.01 4 6 0.07 0.02 -0.06 -0.04 0.04 -0.05 0.03 -0.07 0.01 5 1 -0.33 -0.24 0.11 0.11 0.14 -0.21 -0.13 -0.16 0.39 6 1 -0.24 -0.01 -0.06 0.05 0.08 -0.08 0.07 0.11 -0.08 7 1 -0.33 -0.24 -0.11 -0.11 -0.14 -0.21 -0.13 -0.16 -0.39 8 1 -0.24 -0.01 0.06 -0.05 -0.08 -0.08 0.07 0.11 0.08 9 6 -0.03 0.00 0.00 0.00 0.00 0.09 0.04 -0.15 0.00 10 1 -0.04 -0.02 0.00 0.00 0.00 0.54 0.09 -0.14 0.00 11 6 0.07 0.02 -0.06 -0.04 0.04 -0.05 -0.03 0.07 -0.01 12 6 0.07 0.02 0.06 0.04 -0.04 -0.05 -0.03 0.07 0.01 13 1 -0.33 -0.24 -0.11 -0.11 -0.14 -0.21 0.13 0.16 0.39 14 1 -0.24 -0.01 0.06 -0.05 -0.08 -0.08 -0.07 -0.11 -0.08 15 1 -0.33 -0.24 0.11 0.11 0.14 -0.21 0.13 0.16 -0.39 16 1 -0.24 -0.01 -0.06 0.05 0.08 -0.08 -0.07 -0.11 0.08 25 26 27 B B A Frequencies -- 1297.3638 1301.2535 1440.1121 Red. masses -- 1.2938 2.0169 1.4100 Frc consts -- 1.2831 2.0121 1.7229 IR Inten -- 0.0000 1.6697 0.5655 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 -0.04 0.16 0.00 0.00 0.00 0.13 2 1 0.00 0.00 -0.61 -0.08 0.15 0.00 0.00 0.00 -0.46 3 6 -0.01 0.06 0.04 0.01 -0.09 -0.04 0.00 0.03 -0.01 4 6 0.01 -0.06 0.04 0.01 -0.09 0.04 0.00 -0.03 -0.01 5 1 -0.04 -0.09 0.20 -0.03 -0.10 0.38 -0.01 -0.04 -0.17 6 1 0.07 0.00 0.02 0.19 0.12 -0.07 -0.09 0.24 -0.20 7 1 0.04 0.09 0.20 -0.03 -0.10 -0.38 0.01 0.04 -0.17 8 1 -0.07 0.00 0.02 0.19 0.12 0.07 0.09 -0.24 -0.20 9 6 0.00 0.00 0.06 -0.04 0.16 0.00 0.00 0.00 0.13 10 1 0.00 0.00 0.61 -0.08 0.15 0.00 0.00 0.00 -0.46 11 6 -0.01 0.06 -0.04 0.01 -0.09 0.04 0.00 -0.03 -0.01 12 6 0.01 -0.06 -0.04 0.01 -0.09 -0.04 0.00 0.03 -0.01 13 1 -0.04 -0.09 -0.20 -0.03 -0.10 -0.38 0.01 0.04 -0.17 14 1 0.07 0.00 -0.02 0.19 0.12 0.07 0.09 -0.24 -0.20 15 1 0.04 0.09 -0.20 -0.03 -0.10 0.38 -0.01 -0.04 -0.17 16 1 -0.07 0.00 -0.02 0.19 0.12 -0.07 -0.09 0.24 -0.20 28 29 30 B B A Frequencies -- 1473.2540 1550.1081 1550.8909 Red. masses -- 1.2317 1.2587 1.2354 Frc consts -- 1.5751 1.7819 1.7507 IR Inten -- 0.0000 7.3462 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 0.01 0.03 0.00 0.00 -0.03 0.00 2 1 0.00 0.00 0.26 -0.02 0.03 0.00 0.01 -0.03 0.00 3 6 0.02 -0.01 0.00 0.01 -0.03 -0.06 -0.02 0.03 0.06 4 6 -0.02 0.01 0.00 0.01 -0.03 0.06 -0.02 0.03 -0.06 5 1 0.07 0.08 0.27 -0.03 -0.09 -0.32 0.03 0.09 0.32 6 1 0.16 -0.26 0.19 -0.17 0.28 -0.15 0.19 -0.28 0.15 7 1 -0.07 -0.08 0.27 -0.03 -0.09 0.32 0.03 0.09 -0.32 8 1 -0.16 0.26 0.19 -0.17 0.28 0.15 0.19 -0.28 -0.15 9 6 0.00 0.00 0.09 0.01 0.03 0.00 0.00 0.03 0.00 10 1 0.00 0.00 -0.26 -0.02 0.03 0.00 -0.01 0.03 0.00 11 6 0.02 -0.01 0.00 0.01 -0.03 0.06 0.02 -0.03 0.06 12 6 -0.02 0.01 0.00 0.01 -0.03 -0.06 0.02 -0.03 -0.06 13 1 0.07 0.08 -0.27 -0.03 -0.09 0.32 -0.03 -0.09 0.32 14 1 0.16 -0.26 -0.19 -0.17 0.28 0.15 -0.19 0.28 0.15 15 1 -0.07 -0.08 -0.27 -0.03 -0.09 -0.32 -0.03 -0.09 -0.32 16 1 -0.16 0.26 -0.19 -0.17 0.28 -0.15 -0.19 0.28 -0.15 31 32 33 A B B Frequencies -- 1557.2115 1609.9322 3127.5735 Red. masses -- 1.6028 2.8858 1.0584 Frc consts -- 2.2899 4.4068 6.0999 IR Inten -- 0.0011 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 0.00 0.00 -0.22 0.00 0.00 0.00 2 1 0.00 0.00 0.22 0.00 0.00 0.33 0.00 0.00 0.00 3 6 -0.02 0.02 0.08 0.00 0.04 0.13 -0.01 0.01 0.03 4 6 0.02 -0.02 0.08 0.00 -0.04 0.13 0.01 -0.01 0.03 5 1 -0.05 -0.10 -0.34 0.02 -0.08 -0.31 -0.20 0.28 -0.02 6 1 -0.20 0.20 -0.07 -0.12 0.18 -0.01 0.02 -0.19 -0.30 7 1 0.05 0.10 -0.34 -0.02 0.08 -0.31 0.20 -0.28 -0.02 8 1 0.20 -0.20 -0.07 0.12 -0.18 -0.01 -0.02 0.19 -0.30 9 6 0.00 0.00 -0.11 0.00 0.00 0.22 0.00 0.00 0.00 10 1 0.00 0.00 0.22 0.00 0.00 -0.33 0.00 0.00 0.00 11 6 0.02 -0.02 0.08 0.00 0.04 -0.13 -0.01 0.01 -0.03 12 6 -0.02 0.02 0.08 0.00 -0.04 -0.13 0.01 -0.01 -0.03 13 1 0.05 0.10 -0.34 0.02 -0.08 0.31 -0.20 0.28 0.02 14 1 0.20 -0.20 -0.07 -0.12 0.18 0.01 0.02 -0.19 0.30 15 1 -0.05 -0.10 -0.34 -0.02 0.08 0.31 0.20 -0.28 0.02 16 1 -0.20 0.20 -0.07 0.12 -0.18 0.01 -0.02 0.19 0.30 34 35 36 B A A Frequencies -- 3128.6358 3131.7595 3132.4509 Red. masses -- 1.0584 1.0574 1.0597 Frc consts -- 6.1040 6.1101 6.1266 IR Inten -- 25.3387 52.9067 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 2 1 0.07 -0.19 0.00 0.00 0.00 0.00 -0.10 0.26 0.00 3 6 -0.01 0.01 0.03 0.02 -0.01 -0.03 0.01 -0.01 -0.03 4 6 -0.01 0.01 -0.03 -0.02 0.01 -0.03 0.01 -0.01 0.03 5 1 0.17 -0.25 0.02 0.20 -0.29 0.02 -0.16 0.24 -0.01 6 1 -0.02 0.20 0.31 -0.02 0.19 0.29 0.02 -0.19 -0.30 7 1 0.17 -0.25 -0.02 -0.20 0.29 0.02 -0.16 0.24 0.01 8 1 -0.02 0.20 -0.31 0.02 -0.19 0.29 0.02 -0.19 0.30 9 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 10 1 0.07 -0.19 0.00 0.00 0.00 0.00 0.10 -0.26 0.00 11 6 -0.01 0.01 -0.03 -0.02 0.01 -0.03 -0.01 0.01 -0.03 12 6 -0.01 0.01 0.03 0.02 -0.01 -0.03 -0.01 0.01 0.03 13 1 0.17 -0.25 -0.02 -0.20 0.29 0.02 0.16 -0.24 -0.01 14 1 -0.02 0.20 -0.31 0.02 -0.19 0.29 -0.02 0.19 -0.30 15 1 0.17 -0.25 0.02 0.20 -0.29 0.02 0.16 -0.24 0.01 16 1 -0.02 0.20 0.31 -0.02 0.19 0.29 -0.02 0.19 0.30 37 38 39 B A A Frequencies -- 3144.2146 3145.4375 3195.8436 Red. masses -- 1.0888 1.0866 1.1148 Frc consts -- 6.3421 6.3342 6.7083 IR Inten -- 21.6008 0.0000 11.3425 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 2 1 -0.24 0.61 0.00 -0.23 0.58 0.00 0.00 0.00 0.00 3 6 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.02 0.04 -0.02 4 6 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.02 -0.04 -0.02 5 1 0.11 -0.15 0.01 0.12 -0.18 0.02 -0.20 0.28 -0.03 6 1 0.00 0.02 0.02 0.00 0.04 0.06 -0.01 0.18 0.30 7 1 0.11 -0.15 -0.01 0.12 -0.18 -0.02 0.20 -0.28 -0.03 8 1 0.00 0.02 -0.02 0.00 0.04 -0.06 0.01 -0.18 0.30 9 6 0.02 -0.05 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 10 1 -0.24 0.61 0.00 0.23 -0.58 0.00 0.00 0.00 0.00 11 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.02 -0.04 -0.02 12 6 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.04 -0.02 13 1 0.11 -0.15 -0.01 -0.12 0.18 0.02 0.20 -0.28 -0.03 14 1 0.00 0.02 -0.02 0.00 -0.04 0.06 0.01 -0.18 0.30 15 1 0.11 -0.15 0.01 -0.12 0.18 -0.02 -0.20 0.28 -0.03 16 1 0.00 0.02 0.02 0.00 -0.04 -0.06 -0.01 0.18 0.30 40 41 42 A B B Frequencies -- 3199.1576 3199.9712 3202.2124 Red. masses -- 1.1143 1.1139 1.1119 Frc consts -- 6.7193 6.7202 6.7179 IR Inten -- 0.0000 0.0000 62.4847 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 2 1 -0.06 0.15 0.00 0.00 0.00 0.00 0.06 -0.16 0.00 3 6 0.02 -0.04 0.02 0.02 -0.04 0.02 -0.02 0.04 -0.02 4 6 0.02 -0.04 -0.02 -0.02 0.04 0.02 -0.02 0.04 0.02 5 1 -0.19 0.28 -0.03 0.21 -0.29 0.03 0.20 -0.28 0.03 6 1 -0.02 0.18 0.30 0.01 -0.18 -0.30 0.01 -0.17 -0.28 7 1 -0.19 0.28 0.03 -0.21 0.29 0.03 0.20 -0.28 -0.03 8 1 -0.02 0.18 -0.30 -0.01 0.18 -0.30 0.01 -0.17 0.28 9 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 10 1 0.06 -0.15 0.00 0.00 0.00 0.00 0.06 -0.16 0.00 11 6 -0.02 0.04 0.02 0.02 -0.04 -0.02 -0.02 0.04 0.02 12 6 -0.02 0.04 -0.02 -0.02 0.04 -0.02 -0.02 0.04 -0.02 13 1 0.19 -0.28 -0.03 0.21 -0.29 -0.03 0.20 -0.28 -0.03 14 1 0.02 -0.18 0.30 0.01 -0.18 0.30 0.01 -0.17 0.28 15 1 0.19 -0.28 0.03 -0.21 0.29 -0.03 0.20 -0.28 0.03 16 1 0.02 -0.18 -0.30 -0.01 0.18 0.30 0.01 -0.17 -0.28 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 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 -- 399.69867 442.96717 733.51171 X 0.73887 0.00000 -0.67385 Y 0.67385 0.00000 0.73887 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21670 0.19553 0.11808 Rotational constants (GHZ): 4.51525 4.07421 2.46041 1 imaginary frequencies ignored. Zero-point vibrational energy 372962.4 (Joules/Mol) 89.14015 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 283.81 379.73 541.14 557.64 635.99 (Kelvin) 702.20 742.00 1123.43 1137.01 1192.36 1271.50 1354.37 1422.55 1422.91 1441.61 1490.62 1514.57 1519.91 1621.73 1622.77 1669.07 1812.38 1830.03 1866.61 1872.21 2072.00 2119.68 2230.26 2231.38 2240.48 2316.33 4499.88 4501.40 4505.90 4506.89 4523.82 4525.58 4598.10 4602.87 4604.04 4607.26 Zero-point correction= 0.142054 (Hartree/Particle) Thermal correction to Energy= 0.147974 Thermal correction to Enthalpy= 0.148918 Thermal correction to Gibbs Free Energy= 0.113826 Sum of electronic and zero-point Energies= -234.414897 Sum of electronic and thermal Energies= -234.408976 Sum of electronic and thermal Enthalpies= -234.408032 Sum of electronic and thermal Free Energies= -234.443124 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.855 23.279 73.857 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 24.988 Vibrational 91.078 17.318 9.740 Vibration 1 0.637 1.844 2.159 Vibration 2 0.670 1.739 1.636 Vibration 3 0.747 1.521 1.055 Vibration 4 0.756 1.497 1.009 Vibration 5 0.802 1.378 0.820 Vibration 6 0.844 1.277 0.689 Vibration 7 0.871 1.215 0.620 Q Log10(Q) Ln(Q) Total Bot 0.440236D-52 -52.356315 -120.554869 Total V=0 0.963367D+13 12.983792 29.896286 Vib (Bot) 0.233516D-64 -64.631684 -148.819952 Vib (Bot) 1 0.101189D+01 0.005132 0.011818 Vib (Bot) 2 0.734510D+00 -0.134003 -0.308552 Vib (Bot) 3 0.482025D+00 -0.316931 -0.729760 Vib (Bot) 4 0.464016D+00 -0.333467 -0.767836 Vib (Bot) 5 0.390445D+00 -0.408440 -0.940468 Vib (Bot) 6 0.340302D+00 -0.468135 -1.077921 Vib (Bot) 7 0.314217D+00 -0.502770 -1.157670 Vib (V=0) 0.511002D+01 0.708422 1.631203 Vib (V=0) 1 0.162868D+01 0.211836 0.487769 Vib (V=0) 2 0.138854D+01 0.142559 0.328253 Vib (V=0) 3 0.119451D+01 0.077191 0.177738 Vib (V=0) 4 0.118214D+01 0.072668 0.167324 Vib (V=0) 5 0.113439D+01 0.054761 0.126093 Vib (V=0) 6 0.110482D+01 0.043291 0.099681 Vib (V=0) 7 0.109054D+01 0.037640 0.086669 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.645018D+05 4.809572 11.074449 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043531 0.000000007 -0.000005690 2 1 -0.000000618 -0.000000001 0.000002751 3 6 -0.000032562 0.000010771 -0.000012426 4 6 -0.000032561 -0.000010771 -0.000012426 5 1 -0.000000392 0.000006073 0.000007237 6 1 -0.000001749 0.000001347 0.000000834 7 1 -0.000000395 -0.000006074 0.000007239 8 1 -0.000001745 -0.000001352 0.000000834 9 6 -0.000043531 0.000000007 0.000005690 10 1 0.000000618 -0.000000001 -0.000002751 11 6 0.000032562 0.000010771 0.000012426 12 6 0.000032561 -0.000010771 0.000012426 13 1 0.000000392 0.000006073 -0.000007237 14 1 0.000001749 0.000001347 -0.000000834 15 1 0.000000395 -0.000006074 -0.000007239 16 1 0.000001745 -0.000001352 -0.000000834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043531 RMS 0.000014122 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014803 RMS 0.000005324 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 --- -0.04039 0.00468 0.00750 0.00938 0.01144 Eigenvalues --- 0.01544 0.02399 0.02547 0.03872 0.04054 Eigenvalues --- 0.04287 0.04569 0.05233 0.05368 0.05478 Eigenvalues --- 0.05731 0.05805 0.05841 0.06035 0.07174 Eigenvalues --- 0.07337 0.07594 0.08831 0.10555 0.11505 Eigenvalues --- 0.13880 0.15121 0.15240 0.34202 0.34821 Eigenvalues --- 0.34965 0.35047 0.35129 0.35216 0.35266 Eigenvalues --- 0.35519 0.35572 0.35674 0.35870 0.41634 Eigenvalues --- 0.44988 0.46995 Eigenvectors required to have negative eigenvalues: R6 R9 R11 R2 R12 1 0.56546 -0.56546 -0.11375 -0.11375 0.11375 R3 D5 D36 D11 D42 1 0.11375 -0.10837 -0.10837 -0.10837 -0.10837 Angle between quadratic step and forces= 48.12 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023287 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 1.88D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06076 0.00000 0.00000 -0.00001 -0.00001 2.06075 R2 2.66017 0.00001 0.00000 0.00015 0.00015 2.66032 R3 2.66017 0.00001 0.00000 0.00015 0.00015 2.66032 R4 2.05724 0.00001 0.00000 0.00004 0.00004 2.05728 R5 2.05964 0.00000 0.00000 0.00003 0.00003 2.05966 R6 3.71434 -0.00001 0.00000 -0.00169 -0.00169 3.71266 R7 2.05724 0.00001 0.00000 0.00004 0.00004 2.05728 R8 2.05964 0.00000 0.00000 0.00003 0.00003 2.05966 R9 3.71434 -0.00001 0.00000 -0.00169 -0.00169 3.71266 R10 2.06076 0.00000 0.00000 -0.00001 -0.00001 2.06075 R11 2.66017 0.00001 0.00000 0.00015 0.00015 2.66032 R12 2.66017 0.00001 0.00000 0.00015 0.00015 2.66032 R13 2.05724 0.00001 0.00000 0.00004 0.00004 2.05728 R14 2.05964 0.00000 0.00000 0.00003 0.00003 2.05966 R15 2.05724 0.00001 0.00000 0.00004 0.00004 2.05728 R16 2.05964 0.00000 0.00000 0.00003 0.00003 2.05966 A1 2.05314 0.00000 0.00000 -0.00001 -0.00001 2.05314 A2 2.05314 0.00000 0.00000 -0.00001 -0.00001 2.05314 A3 2.09293 -0.00001 0.00000 -0.00026 -0.00026 2.09268 A4 2.05868 0.00000 0.00000 -0.00010 -0.00010 2.05858 A5 2.06355 0.00000 0.00000 -0.00015 -0.00015 2.06340 A6 1.80950 0.00001 0.00000 0.00033 0.00033 1.80983 A7 1.96286 0.00000 0.00000 -0.00021 -0.00021 1.96265 A8 1.70671 0.00000 0.00000 0.00027 0.00027 1.70698 A9 1.78731 0.00000 0.00000 0.00012 0.00012 1.78743 A10 2.05868 0.00000 0.00000 -0.00010 -0.00010 2.05858 A11 2.06355 0.00000 0.00000 -0.00015 -0.00015 2.06339 A12 1.80950 0.00001 0.00000 0.00033 0.00033 1.80983 A13 1.96286 0.00000 0.00000 -0.00021 -0.00021 1.96265 A14 1.70671 0.00000 0.00000 0.00027 0.00027 1.70698 A15 1.78731 0.00000 0.00000 0.00012 0.00012 1.78743 A16 2.05314 0.00000 0.00000 -0.00001 -0.00001 2.05314 A17 2.05314 0.00000 0.00000 -0.00001 -0.00001 2.05314 A18 2.09293 -0.00001 0.00000 -0.00026 -0.00026 2.09268 A19 1.80950 0.00001 0.00000 0.00033 0.00033 1.80983 A20 1.70671 0.00000 0.00000 0.00027 0.00027 1.70698 A21 1.78731 0.00000 0.00000 0.00012 0.00012 1.78743 A22 2.05868 0.00000 0.00000 -0.00010 -0.00010 2.05858 A23 2.06355 0.00000 0.00000 -0.00015 -0.00015 2.06340 A24 1.96286 0.00000 0.00000 -0.00021 -0.00021 1.96265 A25 1.80950 0.00001 0.00000 0.00033 0.00033 1.80983 A26 1.70671 0.00000 0.00000 0.00027 0.00027 1.70698 A27 1.78731 0.00000 0.00000 0.00012 0.00012 1.78743 A28 2.05868 0.00000 0.00000 -0.00010 -0.00010 2.05858 A29 2.06355 0.00000 0.00000 -0.00015 -0.00015 2.06339 A30 1.96286 0.00000 0.00000 -0.00021 -0.00021 1.96265 D1 2.85475 0.00000 0.00000 -0.00034 -0.00034 2.85440 D2 0.39579 0.00000 0.00000 0.00044 0.00044 0.39623 D3 -1.56654 0.00000 0.00000 0.00014 0.00014 -1.56640 D4 -0.72540 -0.00001 0.00000 -0.00101 -0.00101 -0.72641 D5 3.09883 -0.00001 0.00000 -0.00023 -0.00023 3.09860 D6 1.13650 -0.00001 0.00000 -0.00052 -0.00052 1.13598 D7 -2.85475 0.00000 0.00000 0.00034 0.00034 -2.85440 D8 -0.39579 0.00000 0.00000 -0.00044 -0.00044 -0.39623 D9 1.56654 0.00000 0.00000 -0.00014 -0.00014 1.56640 D10 0.72540 0.00001 0.00000 0.00101 0.00101 0.72641 D11 -3.09883 0.00001 0.00000 0.00023 0.00023 -3.09860 D12 -1.13650 0.00001 0.00000 0.00052 0.00052 -1.13598 D13 -0.94285 -0.00001 0.00000 0.00002 0.00002 -0.94283 D14 1.17504 0.00000 0.00000 0.00011 0.00011 1.17515 D15 -3.09844 0.00000 0.00000 0.00000 0.00000 -3.09844 D16 1.17504 0.00000 0.00000 0.00011 0.00011 1.17515 D17 -2.99026 0.00000 0.00000 0.00020 0.00020 -2.99005 D18 -0.98055 0.00000 0.00000 0.00009 0.00009 -0.98045 D19 -3.09844 0.00000 0.00000 0.00000 0.00000 -3.09844 D20 -0.98055 0.00000 0.00000 0.00009 0.00009 -0.98045 D21 1.02917 0.00000 0.00000 -0.00002 -0.00002 1.02915 D22 0.94285 0.00001 0.00000 -0.00002 -0.00002 0.94283 D23 -1.17504 0.00000 0.00000 -0.00011 -0.00011 -1.17515 D24 3.09844 0.00000 0.00000 0.00000 0.00000 3.09844 D25 -1.17504 0.00000 0.00000 -0.00011 -0.00011 -1.17515 D26 2.99026 0.00000 0.00000 -0.00020 -0.00020 2.99005 D27 0.98055 0.00000 0.00000 -0.00009 -0.00009 0.98045 D28 3.09844 0.00000 0.00000 0.00000 0.00000 3.09844 D29 0.98055 0.00000 0.00000 -0.00009 -0.00009 0.98045 D30 -1.02917 0.00000 0.00000 0.00002 0.00002 -1.02915 D31 -1.56654 0.00000 0.00000 0.00014 0.00014 -1.56640 D32 2.85475 0.00000 0.00000 -0.00034 -0.00034 2.85440 D33 0.39579 0.00000 0.00000 0.00044 0.00044 0.39623 D34 1.13650 -0.00001 0.00000 -0.00052 -0.00052 1.13598 D35 -0.72540 -0.00001 0.00000 -0.00101 -0.00101 -0.72641 D36 3.09883 -0.00001 0.00000 -0.00023 -0.00023 3.09860 D37 1.56654 0.00000 0.00000 -0.00014 -0.00014 1.56640 D38 -2.85475 0.00000 0.00000 0.00034 0.00034 -2.85440 D39 -0.39579 0.00000 0.00000 -0.00044 -0.00044 -0.39623 D40 -1.13650 0.00001 0.00000 0.00052 0.00052 -1.13598 D41 0.72540 0.00001 0.00000 0.00101 0.00101 0.72641 D42 -3.09883 0.00001 0.00000 0.00023 0.00023 -3.09860 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000813 0.001800 YES RMS Displacement 0.000233 0.001200 YES Predicted change in Energy=-6.211005D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4077 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4077 -DE/DX = 0.0 ! ! R4 R(3,7) 1.0886 -DE/DX = 0.0 ! ! R5 R(3,8) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,11) 1.9655 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0886 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0899 -DE/DX = 0.0 ! ! R9 R(4,12) 1.9655 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4077 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4077 -DE/DX = 0.0 ! ! R13 R(11,15) 1.0886 -DE/DX = 0.0 ! ! R14 R(11,16) 1.0899 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0886 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6364 -DE/DX = 0.0 ! ! A2 A(2,1,4) 117.6364 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.9163 -DE/DX = 0.0 ! ! A4 A(1,3,7) 117.9537 -DE/DX = 0.0 ! ! A5 A(1,3,8) 118.2326 -DE/DX = 0.0 ! ! A6 A(1,3,11) 103.6768 -DE/DX = 0.0 ! ! A7 A(7,3,8) 112.4639 -DE/DX = 0.0 ! ! A8 A(7,3,11) 97.7872 -DE/DX = 0.0 ! ! A9 A(8,3,11) 102.4054 -DE/DX = 0.0 ! ! A10 A(1,4,5) 117.9537 -DE/DX = 0.0 ! ! A11 A(1,4,6) 118.2326 -DE/DX = 0.0 ! ! A12 A(1,4,12) 103.6768 -DE/DX = 0.0 ! ! A13 A(5,4,6) 112.4639 -DE/DX = 0.0 ! ! A14 A(5,4,12) 97.7872 -DE/DX = 0.0 ! ! A15 A(6,4,12) 102.4054 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.6364 -DE/DX = 0.0 ! ! A17 A(10,9,12) 117.6364 -DE/DX = 0.0 ! ! A18 A(11,9,12) 119.9163 -DE/DX = 0.0 ! ! A19 A(3,11,9) 103.6768 -DE/DX = 0.0 ! ! A20 A(3,11,15) 97.7872 -DE/DX = 0.0 ! ! A21 A(3,11,16) 102.4054 -DE/DX = 0.0 ! ! A22 A(9,11,15) 117.9537 -DE/DX = 0.0 ! ! A23 A(9,11,16) 118.2326 -DE/DX = 0.0 ! ! A24 A(15,11,16) 112.4639 -DE/DX = 0.0 ! ! A25 A(4,12,9) 103.6768 -DE/DX = 0.0 ! ! A26 A(4,12,13) 97.7872 -DE/DX = 0.0 ! ! A27 A(4,12,14) 102.4054 -DE/DX = 0.0 ! ! A28 A(9,12,13) 117.9537 -DE/DX = 0.0 ! ! A29 A(9,12,14) 118.2326 -DE/DX = 0.0 ! ! A30 A(13,12,14) 112.4639 -DE/DX = 0.0 ! ! D1 D(2,1,3,7) 163.565 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 22.677 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -89.7564 -DE/DX = 0.0 ! ! D4 D(4,1,3,7) -41.5621 -DE/DX = 0.0 ! ! D5 D(4,1,3,8) 177.5499 -DE/DX = 0.0 ! ! D6 D(4,1,3,11) 65.1165 -DE/DX = 0.0 ! ! D7 D(2,1,4,5) -163.565 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -22.677 -DE/DX = 0.0 ! ! D9 D(2,1,4,12) 89.7564 -DE/DX = 0.0 ! ! D10 D(3,1,4,5) 41.5621 -DE/DX = 0.0 ! ! D11 D(3,1,4,6) -177.5499 -DE/DX = 0.0 ! ! D12 D(3,1,4,12) -65.1165 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) -54.0214 -DE/DX = 0.0 ! ! D14 D(1,3,11,15) 67.3247 -DE/DX = 0.0 ! ! D15 D(1,3,11,16) -177.5273 -DE/DX = 0.0 ! ! D16 D(7,3,11,9) 67.3247 -DE/DX = 0.0 ! ! D17 D(7,3,11,15) -171.3291 -DE/DX = 0.0 ! ! D18 D(7,3,11,16) -56.1812 -DE/DX = 0.0 ! ! D19 D(8,3,11,9) -177.5273 -DE/DX = 0.0 ! ! D20 D(8,3,11,15) -56.1812 -DE/DX = 0.0 ! ! D21 D(8,3,11,16) 58.9668 -DE/DX = 0.0 ! ! D22 D(1,4,12,9) 54.0214 -DE/DX = 0.0 ! ! D23 D(1,4,12,13) -67.3248 -DE/DX = 0.0 ! ! D24 D(1,4,12,14) 177.5273 -DE/DX = 0.0 ! ! D25 D(5,4,12,9) -67.3248 -DE/DX = 0.0 ! ! D26 D(5,4,12,13) 171.3291 -DE/DX = 0.0 ! ! D27 D(5,4,12,14) 56.1812 -DE/DX = 0.0 ! ! D28 D(6,4,12,9) 177.5273 -DE/DX = 0.0 ! ! D29 D(6,4,12,13) 56.1812 -DE/DX = 0.0 ! ! D30 D(6,4,12,14) -58.9668 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) -89.7564 -DE/DX = 0.0 ! ! D32 D(10,9,11,15) 163.565 -DE/DX = 0.0 ! ! D33 D(10,9,11,16) 22.677 -DE/DX = 0.0 ! ! D34 D(12,9,11,3) 65.1165 -DE/DX = 0.0 ! ! D35 D(12,9,11,15) -41.5621 -DE/DX = 0.0 ! ! D36 D(12,9,11,16) 177.5499 -DE/DX = 0.0 ! ! D37 D(10,9,12,4) 89.7564 -DE/DX = 0.0 ! ! D38 D(10,9,12,13) -163.565 -DE/DX = 0.0 ! ! D39 D(10,9,12,14) -22.677 -DE/DX = 0.0 ! ! D40 D(11,9,12,4) -65.1165 -DE/DX = 0.0 ! ! D41 D(11,9,12,13) 41.5621 -DE/DX = 0.0 ! ! D42 D(11,9,12,14) -177.5499 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RB3LYP|6-31G(d)|C6H10|JS4211|02-De c-2013|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||JS_CHAIR_ts_bond_optdfreq||0,1|C,1.4293911888,-0.0000007974, -0.2712166568|H,1.8133804024,-0.0000007621,-1.2918796625|C,0.951334184 2,-1.218589648,0.2465867689|C,0.9513342046,1.2185881403,0.2465867252|H ,0.8242628959,1.3001257176,1.3247114134|H,1.3094380629,2.1452033432,-0 .2018050352|H,0.82426288,-1.300127141,1.3247114436|H,1.3094379783,-2.1 452048538,-0.2018049537|C,-1.4293911453,-0.0000007973,0.2712163524|H,- 1.8133803589,-0.0000007619,1.2918793582|C,-0.9513341408,-1.218589648,- 0.2465870733|C,-0.9513341611,1.2185881404,-0.2465870296|H,-0.824262852 4,1.3001257177,-1.3247117177|H,-1.3094380192,2.1452033433,0.2018047308 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Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 10:18:10 2013.