Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1264. 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 11-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\chair_ts_opt.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ Chair ts_opt ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 4.02726 -4.23804 -0.10103 H 3.06966 -3.75631 -0.12665 H 4.04283 -5.31178 -0.09933 C 5.20552 -3.50323 -0.07109 C 6.4756 -4.06213 -0.0372 H 7.35514 -3.44939 -0.01494 H 6.61308 -5.12727 -0.03233 H 5.12771 -2.43037 -0.07443 C 6.7343 -4.49832 -2.17795 H 7.67123 -5.01923 -2.15446 H 6.7608 -3.43592 -2.33209 C 5.52951 -5.17002 -2.01537 C 4.28372 -4.55827 -2.03498 H 3.38186 -5.12317 -1.90435 H 4.1882 -3.49869 -2.18203 H 5.56517 -6.23445 -1.86435 Add virtual bond connecting atoms C13 and C1 Dist= 3.74D+00. Add virtual bond connecting atoms H14 and H3 Dist= 3.65D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0723 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3889 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.977 calculate D2E/DX2 analytically ! ! R5 R(3,14) 1.9315 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.388 calculate D2E/DX2 analytically ! ! R7 R(4,8) 1.0757 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.0722 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.074 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0723 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3889 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.388 calculate D2E/DX2 analytically ! ! R14 R(12,16) 1.0757 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.0722 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.5296 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.3621 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 99.5111 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 121.1083 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 80.66 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 89.8127 calculate D2E/DX2 analytically ! ! A7 A(1,3,14) 84.0259 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 124.3148 calculate D2E/DX2 analytically ! ! A9 A(1,4,8) 117.7895 calculate D2E/DX2 analytically ! ! A10 A(5,4,8) 117.8957 calculate D2E/DX2 analytically ! ! A11 A(4,5,6) 121.4011 calculate D2E/DX2 analytically ! ! A12 A(4,5,7) 121.1029 calculate D2E/DX2 analytically ! ! A13 A(6,5,7) 117.496 calculate D2E/DX2 analytically ! ! A14 A(10,9,11) 117.5296 calculate D2E/DX2 analytically ! ! A15 A(10,9,12) 121.3621 calculate D2E/DX2 analytically ! ! A16 A(11,9,12) 121.1083 calculate D2E/DX2 analytically ! ! A17 A(9,12,13) 124.3148 calculate D2E/DX2 analytically ! ! A18 A(9,12,16) 117.7895 calculate D2E/DX2 analytically ! ! A19 A(13,12,16) 117.8957 calculate D2E/DX2 analytically ! ! A20 A(1,13,12) 100.0198 calculate D2E/DX2 analytically ! ! A21 A(1,13,14) 81.781 calculate D2E/DX2 analytically ! ! A22 A(1,13,15) 87.8564 calculate D2E/DX2 analytically ! ! A23 A(12,13,14) 121.4011 calculate D2E/DX2 analytically ! ! A24 A(12,13,15) 121.1029 calculate D2E/DX2 analytically ! ! A25 A(14,13,15) 117.496 calculate D2E/DX2 analytically ! ! A26 A(3,14,13) 82.9611 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,14) 68.466 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,14) -111.5336 calculate D2E/DX2 analytically ! ! D3 D(13,1,3,14) -27.4525 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) -179.9997 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 0.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) -0.0001 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,8) 179.9996 calculate D2E/DX2 analytically ! ! D8 D(13,1,4,5) -78.9583 calculate D2E/DX2 analytically ! ! D9 D(13,1,4,8) 101.0415 calculate D2E/DX2 analytically ! ! D10 D(2,1,13,12) 179.3922 calculate D2E/DX2 analytically ! ! D11 D(2,1,13,14) -60.0061 calculate D2E/DX2 analytically ! ! D12 D(2,1,13,15) 58.1718 calculate D2E/DX2 analytically ! ! D13 D(3,1,13,12) -64.0314 calculate D2E/DX2 analytically ! ! D14 D(3,1,13,14) 56.5703 calculate D2E/DX2 analytically ! ! D15 D(3,1,13,15) 174.7481 calculate D2E/DX2 analytically ! ! D16 D(4,1,13,12) 57.5789 calculate D2E/DX2 analytically ! ! D17 D(4,1,13,14) 178.1806 calculate D2E/DX2 analytically ! ! D18 D(4,1,13,15) -63.6415 calculate D2E/DX2 analytically ! ! D19 D(1,3,14,13) 57.6907 calculate D2E/DX2 analytically ! ! D20 D(1,4,5,6) 179.9999 calculate D2E/DX2 analytically ! ! D21 D(1,4,5,7) 0.0003 calculate D2E/DX2 analytically ! ! D22 D(8,4,5,6) 0.0001 calculate D2E/DX2 analytically ! ! D23 D(8,4,5,7) -179.9995 calculate D2E/DX2 analytically ! ! D24 D(10,9,12,13) -179.9997 calculate D2E/DX2 analytically ! ! D25 D(10,9,12,16) 0.0 calculate D2E/DX2 analytically ! ! D26 D(11,9,12,13) -0.0001 calculate D2E/DX2 analytically ! ! D27 D(11,9,12,16) 179.9996 calculate D2E/DX2 analytically ! ! D28 D(9,12,13,1) -93.5678 calculate D2E/DX2 analytically ! ! D29 D(9,12,13,14) 179.9999 calculate D2E/DX2 analytically ! ! D30 D(9,12,13,15) 0.0003 calculate D2E/DX2 analytically ! ! D31 D(16,12,13,1) 86.4324 calculate D2E/DX2 analytically ! ! D32 D(16,12,13,14) 0.0001 calculate D2E/DX2 analytically ! ! D33 D(16,12,13,15) -179.9995 calculate D2E/DX2 analytically ! ! D34 D(1,13,14,3) -27.4726 calculate D2E/DX2 analytically ! ! D35 D(12,13,14,3) 69.2919 calculate D2E/DX2 analytically ! ! D36 D(15,13,14,3) -110.7084 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 88 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 4.027264 -4.238042 -0.101026 2 1 0 3.069659 -3.756309 -0.126655 3 1 0 4.042831 -5.311783 -0.099328 4 6 0 5.205522 -3.503234 -0.071094 5 6 0 6.475601 -4.062127 -0.037204 6 1 0 7.355141 -3.449389 -0.014940 7 1 0 6.613079 -5.127274 -0.032330 8 1 0 5.127709 -2.430371 -0.074425 9 6 0 6.734297 -4.498322 -2.177954 10 1 0 7.671226 -5.019229 -2.154462 11 1 0 6.760797 -3.435917 -2.332094 12 6 0 5.529507 -5.170017 -2.015366 13 6 0 4.283718 -4.558268 -2.034984 14 1 0 3.381857 -5.123173 -1.904354 15 1 0 4.188202 -3.498686 -2.182032 16 1 0 5.565169 -6.234452 -1.864348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072255 0.000000 3 H 1.073856 1.835024 0.000000 4 C 1.388931 2.151521 2.150231 0.000000 5 C 2.455478 3.420814 2.735666 1.388024 0.000000 6 H 3.421133 4.297911 3.800925 2.151027 1.072163 7 H 2.735304 3.800561 2.577732 2.149471 1.073994 8 H 2.116449 2.448756 3.078979 1.075686 2.116796 9 C 3.421901 4.264737 3.496626 2.786792 2.200000 10 H 4.255034 5.184726 4.180241 3.566281 2.613110 11 H 3.618463 4.311741 3.986409 2.745093 2.395829 12 C 2.605765 3.408321 2.429302 2.581341 2.456754 13 C 1.976995 2.399750 2.091070 2.412401 3.006931 14 H 2.109976 2.264067 1.931471 3.051359 3.766075 15 H 2.214302 2.354163 2.765160 2.343292 3.185898 16 H 3.075730 3.922798 2.506816 3.287044 2.980996 6 7 8 9 10 6 H 0.000000 7 H 1.834736 0.000000 8 H 2.450182 3.079185 0.000000 9 C 2.482808 2.239191 3.358925 0.000000 10 H 2.672426 2.373772 4.183087 1.072255 0.000000 11 H 2.392202 2.858570 2.962291 1.073856 1.835024 12 C 3.208614 2.260174 3.381472 1.388931 2.151521 13 C 3.839770 3.124149 3.013977 2.455478 3.420814 14 H 4.707273 3.734338 3.694295 3.421133 4.297911 15 H 3.837736 3.626781 2.542828 2.735304 3.800561 16 H 3.792214 2.383327 4.226846 2.116449 2.448756 11 12 13 14 15 11 H 0.000000 12 C 2.150231 0.000000 13 C 2.735666 1.388024 0.000000 14 H 3.800925 2.151027 1.072163 0.000000 15 H 2.577732 2.149471 1.073994 1.834736 0.000000 16 H 3.078979 1.075686 2.116796 2.450182 3.079185 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.642808 0.067918 -0.271255 2 1 0 2.538837 -0.243733 0.228482 3 1 0 1.426327 -0.375887 -1.224848 4 6 0 0.791789 1.010424 0.291397 5 6 0 -0.381462 1.457469 -0.300416 6 1 0 -1.004562 2.188070 0.176556 7 1 0 -0.698771 1.082782 -1.255606 8 1 0 1.060413 1.420411 1.248922 9 6 0 -1.725220 -0.185690 0.277807 10 1 0 -2.612091 0.097131 -0.254361 11 1 0 -1.620851 0.161674 1.288555 12 6 0 -0.746030 -0.972038 -0.315465 13 6 0 0.423478 -1.373578 0.315114 14 1 0 1.148999 -1.981775 -0.188126 15 1 0 0.634850 -1.085310 1.327875 16 1 0 -0.905333 -1.290394 -1.330538 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9244356 3.9840524 2.5674488 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.7487595732 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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 canonical form, NReq=4724715. 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(RHF) = -231.549070711 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 2.0007 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4701071. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-02 9.84D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-03 1.43D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-05 8.01D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-07 6.36D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-10 4.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.66D-12 3.39D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-14 1.65D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 300 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17923 -11.17688 -11.16667 -11.15643 -11.15582 Alpha occ. eigenvalues -- -11.15021 -1.11545 -1.02417 -0.96867 -0.86642 Alpha occ. eigenvalues -- -0.77065 -0.75801 -0.65926 -0.64175 -0.62292 Alpha occ. eigenvalues -- -0.58139 -0.54062 -0.51987 -0.50692 -0.49939 Alpha occ. eigenvalues -- -0.47906 -0.29865 -0.27625 Alpha virt. eigenvalues -- 0.14647 0.18915 0.26720 0.27880 0.28871 Alpha virt. eigenvalues -- 0.29076 0.32918 0.35152 0.36264 0.37338 Alpha virt. eigenvalues -- 0.38468 0.39905 0.42565 0.52885 0.55710 Alpha virt. eigenvalues -- 0.57738 0.60653 0.88154 0.89267 0.94035 Alpha virt. eigenvalues -- 0.95146 0.97031 1.00131 1.01843 1.05583 Alpha virt. eigenvalues -- 1.06471 1.08441 1.13283 1.19292 1.20015 Alpha virt. eigenvalues -- 1.23915 1.29097 1.30947 1.31969 1.34437 Alpha virt. eigenvalues -- 1.36529 1.36930 1.41490 1.42444 1.43843 Alpha virt. eigenvalues -- 1.48791 1.56593 1.62045 1.65635 1.72474 Alpha virt. eigenvalues -- 1.78927 1.90449 2.15267 2.21921 2.25247 Alpha virt. eigenvalues -- 2.78803 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.457905 0.391864 0.402786 0.401160 -0.096704 0.002404 2 H 0.391864 0.448807 -0.019383 -0.045162 0.002281 -0.000043 3 H 0.402786 -0.019383 0.465515 -0.046403 0.002584 -0.000006 4 C 0.401160 -0.045162 -0.046403 5.391740 0.502024 -0.046246 5 C -0.096704 0.002281 0.002584 0.502024 5.389886 0.392752 6 H 0.002404 -0.000043 -0.000006 -0.046246 0.392752 0.457701 7 H 0.002188 0.000000 0.001239 -0.052714 0.412244 -0.021146 8 H -0.041590 -0.001157 0.001762 0.406190 -0.035241 -0.001451 9 C -0.007733 0.000003 0.000360 -0.036918 0.000840 -0.002103 10 H 0.000009 0.000000 0.000002 0.000857 -0.002498 -0.000335 11 H 0.000204 0.000001 0.000017 -0.002392 -0.010636 -0.001020 12 C -0.067598 0.002148 -0.009443 -0.096854 -0.089067 0.000783 13 C 0.066970 -0.010389 -0.043537 -0.112848 -0.030236 0.000368 14 H -0.027388 -0.001691 -0.004869 0.002513 0.000638 -0.000001 15 H -0.031804 -0.000895 0.003213 -0.010886 0.001404 -0.000009 16 H 0.000349 -0.000013 0.001594 0.001240 0.000331 -0.000013 7 8 9 10 11 12 1 C 0.002188 -0.041590 -0.007733 0.000009 0.000204 -0.067598 2 H 0.000000 -0.001157 0.000003 0.000000 0.000001 0.002148 3 H 0.001239 0.001762 0.000360 0.000002 0.000017 -0.009443 4 C -0.052714 0.406190 -0.036918 0.000857 -0.002392 -0.096854 5 C 0.412244 -0.035241 0.000840 -0.002498 -0.010636 -0.089067 6 H -0.021146 -0.001451 -0.002103 -0.000335 -0.001020 0.000783 7 H 0.472071 0.001821 -0.025559 -0.000342 0.001236 -0.018107 8 H 0.001821 0.451656 0.000319 -0.000004 0.000330 0.000812 9 C -0.025559 0.000319 5.322986 0.390671 0.397964 0.492992 10 H -0.000342 -0.000004 0.390671 0.455464 -0.020457 -0.048068 11 H 0.001236 0.000330 0.397964 -0.020457 0.446412 -0.049855 12 C -0.018107 0.000812 0.492992 -0.048068 -0.049855 5.416829 13 C 0.001002 0.000583 -0.093803 0.002363 0.001632 0.415044 14 H -0.000041 -0.000057 0.002341 -0.000043 -0.000008 -0.045952 15 H 0.000053 0.000883 0.001890 0.000009 0.001298 -0.047397 16 H 0.000454 -0.000001 -0.037639 -0.001200 0.001795 0.404241 13 14 15 16 1 C 0.066970 -0.027388 -0.031804 0.000349 2 H -0.010389 -0.001691 -0.000895 -0.000013 3 H -0.043537 -0.004869 0.003213 0.001594 4 C -0.112848 0.002513 -0.010886 0.001240 5 C -0.030236 0.000638 0.001404 0.000331 6 H 0.000368 -0.000001 -0.000009 -0.000013 7 H 0.001002 -0.000041 0.000053 0.000454 8 H 0.000583 -0.000057 0.000883 -0.000001 9 C -0.093803 0.002341 0.001890 -0.037639 10 H 0.002363 -0.000043 0.000009 -0.001200 11 H 0.001632 -0.000008 0.001298 0.001795 12 C 0.415044 -0.045952 -0.047397 0.404241 13 C 5.521190 0.393036 0.401785 -0.040663 14 H 0.393036 0.463165 -0.017008 -0.001035 15 H 0.401785 -0.017008 0.454879 0.001810 16 H -0.040663 -0.001035 0.001810 0.451740 Mulliken charges: 1 1 C -0.453022 2 H 0.233629 3 H 0.244568 4 C -0.255300 5 C -0.440602 6 H 0.218365 7 H 0.225602 8 H 0.215145 9 C -0.406613 10 H 0.223572 11 H 0.233480 12 C -0.260509 13 C -0.472498 14 H 0.236399 15 H 0.240775 16 H 0.217009 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025175 4 C -0.040154 5 C 0.003364 9 C 0.050439 12 C -0.043500 13 C 0.004676 APT charges: 1 1 C -0.789152 2 H 0.541051 3 H 0.304420 4 C -0.527212 5 C -0.854933 6 H 0.511362 7 H 0.311422 8 H 0.485047 9 C -0.837638 10 H 0.546226 11 H 0.356293 12 C -0.489415 13 C -0.806001 14 H 0.455348 15 H 0.331775 16 H 0.461408 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.056319 4 C -0.042165 5 C -0.032149 9 C 0.064880 12 C -0.028007 13 C -0.018878 Electronic spatial extent (au): = 553.9959 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0502 Y= -0.2060 Z= 0.0899 Tot= 0.2303 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.1989 YY= -44.0704 ZZ= -37.3533 XY= -4.9983 XZ= 1.7504 YZ= 3.3073 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3420 YY= -4.5295 ZZ= 2.1876 XY= -4.9983 XZ= 1.7504 YZ= 3.3073 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5039 YYY= 1.7454 ZZZ= 0.6394 XYY= 0.3295 XXY= -0.3359 XXZ= 0.8573 XZZ= -0.6276 YZZ= -0.6602 YYZ= 0.4302 XYZ= 0.5954 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -350.9212 YYYY= -326.6876 ZZZZ= -90.8731 XXXY= -20.1512 XXXZ= 11.6012 YYYX= -19.1566 YYYZ= 14.9427 ZZZX= 3.5814 ZZZY= 6.9779 XXYY= -115.4740 XXZZ= -75.8271 YYZZ= -66.9313 XXYZ= 4.8333 YYXZ= 1.1854 ZZXY= -2.1591 N-N= 2.347487595732D+02 E-N=-1.007754468897D+03 KE= 2.313881782256D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 77.615 -4.692 60.223 0.460 2.762 46.263 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 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 0.018344055 -0.010948116 -0.041026991 2 1 -0.000206212 -0.000344481 0.008261327 3 1 -0.003270616 0.004131997 0.038758952 4 6 0.038597113 0.010822119 0.075148073 5 6 -0.024086557 0.012726795 -0.006944257 6 1 -0.000202141 0.000108544 0.007647788 7 1 0.002315364 0.007980305 0.027364928 8 1 -0.000288337 0.000220459 -0.001179022 9 6 -0.040994627 -0.008090343 0.019784027 10 1 -0.000282506 -0.000187746 -0.001817825 11 1 0.000158399 -0.005197624 -0.014483632 12 6 0.023002935 -0.010120905 -0.082883675 13 6 -0.010077265 0.010319640 0.028956402 14 1 -0.001277897 -0.003364648 -0.030748113 15 1 -0.002079240 -0.007645572 -0.028046733 16 1 0.000347533 -0.000410424 0.001208751 ------------------------------------------------------------------- Cartesian Forces: Max 0.082883675 RMS 0.023001542 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.108604207 RMS 0.028848462 Search for a saddle point. Step number 1 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.12505 -0.00552 0.00240 0.00509 0.01445 Eigenvalues --- 0.01902 0.02102 0.02492 0.02994 0.04402 Eigenvalues --- 0.04958 0.05524 0.06345 0.06672 0.07558 Eigenvalues --- 0.09201 0.10359 0.12185 0.12236 0.13449 Eigenvalues --- 0.14044 0.15425 0.15909 0.16755 0.19667 Eigenvalues --- 0.25107 0.32046 0.33881 0.37143 0.38308 Eigenvalues --- 0.39322 0.39557 0.39642 0.39973 0.40304 Eigenvalues --- 0.40409 0.40468 0.41987 0.48933 0.53793 Eigenvalues --- 0.62378 1.44975 Eigenvectors required to have negative eigenvalues: R4 D29 R13 D26 R6 1 -0.45201 -0.31791 0.22649 0.21171 -0.20246 D2 D28 R3 D22 D32 1 -0.19289 -0.19228 0.18471 -0.17883 -0.17697 RFO step: Lambda0=1.125409604D-02 Lambda=-7.40170451D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.752 Iteration 1 RMS(Cart)= 0.11746888 RMS(Int)= 0.00763358 Iteration 2 RMS(Cart)= 0.01622449 RMS(Int)= 0.00225604 Iteration 3 RMS(Cart)= 0.00009042 RMS(Int)= 0.00225522 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00225522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02627 -0.00017 0.00000 -0.00142 -0.00142 2.02485 R2 2.02929 0.01094 0.00000 -0.01222 -0.01334 2.01596 R3 2.62470 0.03291 0.00000 -0.00432 -0.00432 2.62037 R4 3.73598 0.09685 0.00000 0.12915 0.12752 3.86350 R5 3.64995 0.01400 0.00000 0.18679 0.18895 3.83890 R6 2.62299 -0.02780 0.00000 -0.02289 -0.02289 2.60009 R7 2.03275 0.00024 0.00000 0.00213 0.00213 2.03488 R8 2.02610 0.00006 0.00000 0.00001 0.00001 2.02611 R9 2.02955 -0.00749 0.00000 -0.00209 -0.00209 2.02747 R10 2.02627 -0.00020 0.00000 -0.00009 -0.00009 2.02618 R11 2.02929 -0.00306 0.00000 -0.00275 -0.00275 2.02654 R12 2.62470 -0.04259 0.00000 -0.03114 -0.03114 2.59356 R13 2.62299 -0.00647 0.00000 -0.01761 -0.01761 2.60538 R14 2.03275 0.00059 0.00000 -0.00014 -0.00014 2.03261 R15 2.02610 -0.02501 0.00000 0.00179 0.00191 2.02801 R16 2.02955 -0.00352 0.00000 -0.00471 -0.00471 2.02484 A1 2.05128 -0.00827 0.00000 0.03006 0.02789 2.07917 A2 2.11817 -0.01894 0.00000 -0.00862 -0.01202 2.10615 A3 1.73680 -0.04288 0.00000 -0.01134 -0.01186 1.72494 A4 2.11374 0.02722 0.00000 -0.02144 -0.02605 2.08769 A5 1.40778 -0.01273 0.00000 0.02718 0.02488 1.43266 A6 1.56753 0.10860 0.00000 0.11122 0.11593 1.68346 A7 1.46653 0.00960 0.00000 0.06142 0.05620 1.52272 A8 2.16970 0.02407 0.00000 0.01590 0.01492 2.18462 A9 2.05581 -0.01234 0.00000 -0.01060 -0.01157 2.04424 A10 2.05767 -0.01173 0.00000 -0.00529 -0.00628 2.05139 A11 2.11885 -0.00283 0.00000 -0.00069 -0.00607 2.11278 A12 2.11364 0.00550 0.00000 -0.00538 -0.01076 2.10288 A13 2.05069 -0.00267 0.00000 0.00607 0.00059 2.05128 A14 2.05128 -0.00069 0.00000 -0.00189 -0.00561 2.04567 A15 2.11817 -0.00074 0.00000 0.00577 0.00210 2.12026 A16 2.11374 0.00144 0.00000 -0.00387 -0.00754 2.10620 A17 2.16970 -0.01336 0.00000 -0.01682 -0.01883 2.15087 A18 2.05581 0.00641 0.00000 0.01056 0.00853 2.06434 A19 2.05767 0.00695 0.00000 0.00626 0.00425 2.06192 A20 1.74568 0.06132 0.00000 0.02567 0.03023 1.77590 A21 1.42735 -0.02130 0.00000 0.08367 0.08075 1.50809 A22 1.53338 0.00500 0.00000 0.00471 0.00407 1.53745 A23 2.11885 -0.00194 0.00000 -0.04246 -0.04608 2.07277 A24 2.11364 0.00181 0.00000 -0.00621 -0.00775 2.10590 A25 2.05069 0.00013 0.00000 0.04867 0.04700 2.09770 A26 1.44794 0.03299 0.00000 -0.00167 -0.00622 1.44172 D1 1.19496 -0.04136 0.00000 0.06575 0.06669 1.26165 D2 -1.94663 -0.10234 0.00000 -0.08602 -0.08503 -2.03165 D3 -0.47914 0.01276 0.00000 0.06817 0.06984 -0.40930 D4 -3.14159 -0.05251 0.00000 0.04498 0.04543 -3.09616 D5 0.00000 -0.03745 0.00000 -0.03962 -0.03904 -0.03904 D6 0.00000 0.01081 0.00000 0.20259 0.19954 0.19954 D7 3.14159 0.02587 0.00000 0.11800 0.11506 -3.02654 D8 -1.37808 -0.03779 0.00000 0.09963 0.10205 -1.27603 D9 1.76351 -0.02273 0.00000 0.01504 0.01758 1.78108 D10 3.13098 0.00736 0.00000 -0.13098 -0.13108 2.99990 D11 -1.04730 -0.00105 0.00000 -0.16578 -0.16525 -1.21256 D12 1.01529 0.00072 0.00000 -0.12715 -0.12625 0.88904 D13 -1.11756 0.00188 0.00000 -0.09635 -0.09912 -1.21668 D14 0.98734 -0.00652 0.00000 -0.13115 -0.13329 0.85404 D15 3.04993 -0.00476 0.00000 -0.09253 -0.09429 2.95564 D16 1.00494 0.00976 0.00000 -0.14276 -0.14288 0.86206 D17 3.10984 0.00135 0.00000 -0.17756 -0.17705 2.93279 D18 -1.11075 0.00312 0.00000 -0.13893 -0.13805 -1.24880 D19 1.00689 0.01191 0.00000 -0.14682 -0.14782 0.85907 D20 3.14159 0.01415 0.00000 0.04623 0.04573 -3.09587 D21 0.00000 -0.01619 0.00000 -0.15212 -0.15173 -0.15173 D22 0.00000 -0.00092 0.00000 0.13091 0.13051 0.13052 D23 -3.14158 -0.03126 0.00000 -0.06745 -0.06694 3.07466 D24 -3.14159 0.00200 0.00000 0.00208 0.00179 -3.13980 D25 0.00000 0.00118 0.00000 0.12237 0.12216 0.12216 D26 0.00000 -0.01266 0.00000 -0.16212 -0.16191 -0.16191 D27 3.14159 -0.01348 0.00000 -0.04182 -0.04153 3.10006 D28 -1.63307 -0.01648 0.00000 0.20347 0.20128 -1.43178 D29 3.14159 -0.02792 0.00000 0.09524 0.09783 -3.04376 D30 0.00000 0.02759 0.00000 0.22354 0.22284 0.22284 D31 1.50853 -0.01567 0.00000 0.08306 0.08106 1.58960 D32 0.00000 -0.02710 0.00000 -0.02517 -0.02239 -0.02238 D33 -3.14158 0.02841 0.00000 0.10312 0.10262 -3.03896 D34 -0.47949 0.00464 0.00000 0.07233 0.07294 -0.40655 D35 1.20937 0.06404 0.00000 0.15556 0.15453 1.36390 D36 -1.93223 0.01046 0.00000 0.03172 0.03013 -1.90210 Item Value Threshold Converged? Maximum Force 0.108604 0.000450 NO RMS Force 0.028848 0.000300 NO Maximum Displacement 0.344588 0.001800 NO RMS Displacement 0.120114 0.001200 NO Predicted change in Energy=-4.298721D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.056589 -4.154087 -0.116523 2 1 0 3.138097 -3.605375 -0.174950 3 1 0 4.021804 -5.214736 -0.007571 4 6 0 5.269543 -3.492542 0.001291 5 6 0 6.503771 -4.099866 0.032341 6 1 0 7.399305 -3.525997 0.167409 7 1 0 6.583464 -5.167433 0.103329 8 1 0 5.244487 -2.416052 -0.006717 9 6 0 6.664164 -4.443708 -2.188491 10 1 0 7.633768 -4.900924 -2.209693 11 1 0 6.615418 -3.388619 -2.374098 12 6 0 5.518393 -5.195961 -2.118155 13 6 0 4.254186 -4.646529 -2.090942 14 1 0 3.412200 -5.295444 -1.943727 15 1 0 4.102666 -3.612405 -2.327037 16 1 0 5.613726 -6.256916 -1.969059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071506 0.000000 3 H 1.066798 1.843636 0.000000 4 C 1.386643 2.141694 2.126707 0.000000 5 C 2.452305 3.408116 2.721156 1.375909 0.000000 6 H 3.413043 4.275676 3.780208 2.136493 1.072171 7 H 2.731355 3.793153 2.564495 2.131210 1.072888 8 H 2.108061 2.424803 3.054110 1.076812 2.102986 9 C 3.343109 4.146117 3.511831 2.764928 2.253008 10 H 4.211335 5.101929 4.241946 3.530093 2.635395 11 H 3.497169 4.120072 3.957523 2.732152 2.511829 12 C 2.688662 3.460030 2.587410 2.730497 2.607111 13 C 2.044475 2.449629 2.171934 2.596166 3.141306 14 H 2.248691 2.461714 2.031460 3.237788 3.859024 15 H 2.276382 2.358372 2.820270 2.607121 3.401410 16 H 3.206003 4.047003 2.732726 3.412111 3.074190 6 7 8 9 10 6 H 0.000000 7 H 1.834125 0.000000 8 H 2.430131 3.061873 0.000000 9 C 2.633038 2.404730 3.299547 0.000000 10 H 2.756086 2.554259 4.091010 1.072208 0.000000 11 H 2.663195 3.050057 2.903418 1.072400 1.830611 12 C 3.398590 2.463773 3.501584 1.372451 2.137812 13 C 4.030821 3.242175 3.209318 2.420464 3.391223 14 H 4.846116 3.776736 3.924307 3.370554 4.248297 15 H 4.134919 3.805147 2.849369 2.696578 3.760683 16 H 3.900090 2.534196 4.328898 2.106962 2.444829 11 12 13 14 15 11 H 0.000000 12 C 2.129662 0.000000 13 C 2.690341 1.378707 0.000000 14 H 3.752574 2.115743 1.073174 0.000000 15 H 2.523137 2.134377 1.071500 1.859110 0.000000 16 H 3.065057 1.075613 2.111055 2.402455 3.066740 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.590420 -0.370580 -0.195183 2 1 0 2.324281 -0.912582 0.366784 3 1 0 1.367985 -0.678708 -1.191997 4 6 0 1.067621 0.819836 0.286864 5 6 0 0.088190 1.562993 -0.330840 6 1 0 -0.239027 2.497527 0.080408 7 1 0 -0.238181 1.316235 -1.322647 8 1 0 1.403692 1.146804 1.256231 9 6 0 -1.644801 0.285564 0.333211 10 1 0 -2.439500 0.849468 -0.114109 11 1 0 -1.421293 0.485057 1.362913 12 6 0 -1.064851 -0.775236 -0.316393 13 6 0 -0.043089 -1.525925 0.225180 14 1 0 0.419591 -2.281454 -0.380465 15 1 0 0.207532 -1.439322 1.263352 16 1 0 -1.346021 -0.962937 -1.337498 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6056438 3.9621396 2.4673518 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9112758304 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.55D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989221 -0.009501 -0.000932 0.146119 Ang= -16.84 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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 canonical form, NReq=4724617. 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(RHF) = -231.590294302 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.020164431 -0.012122204 -0.035325273 2 1 -0.001729518 -0.002089381 0.007182671 3 1 -0.006576258 0.001052940 0.027002155 4 6 0.016184570 0.012479969 0.042661357 5 6 -0.015728177 0.004501082 -0.010729423 6 1 0.000249376 -0.000553702 0.001410062 7 1 0.002390024 0.004230069 0.013026727 8 1 0.000592103 0.000220536 -0.001312749 9 6 -0.016458335 -0.005270920 0.016242767 10 1 0.000262823 0.000256767 -0.001135616 11 1 0.001493452 -0.002405136 -0.007507724 12 6 0.017400342 -0.006468327 -0.042688796 13 6 -0.009722820 0.010268536 0.032411261 14 1 -0.004206431 0.002525953 -0.022565568 15 1 -0.004718522 -0.006373916 -0.019162406 16 1 0.000402941 -0.000252265 0.000490552 ------------------------------------------------------------------- Cartesian Forces: Max 0.042688796 RMS 0.014763132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040640009 RMS 0.011100068 Search for a saddle point. Step number 2 out of a maximum of 88 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 --- -0.11985 0.00062 0.00357 0.01138 0.01528 Eigenvalues --- 0.01916 0.02079 0.02485 0.02993 0.04394 Eigenvalues --- 0.04931 0.05510 0.06336 0.06635 0.07541 Eigenvalues --- 0.09174 0.10286 0.12185 0.12234 0.13436 Eigenvalues --- 0.14010 0.15384 0.15887 0.16722 0.19640 Eigenvalues --- 0.25111 0.31973 0.33716 0.37042 0.38219 Eigenvalues --- 0.39319 0.39557 0.39641 0.39973 0.40301 Eigenvalues --- 0.40409 0.40463 0.41909 0.48929 0.53898 Eigenvalues --- 0.62392 1.44553 Eigenvectors required to have negative eigenvalues: R4 D29 R13 R6 D26 1 -0.46261 -0.31140 0.22133 -0.20005 0.19890 D2 D35 R3 D32 D28 1 -0.19689 0.18414 0.18111 -0.17852 -0.17738 RFO step: Lambda0=3.602368938D-03 Lambda=-2.93396187D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.877 Iteration 1 RMS(Cart)= 0.05255524 RMS(Int)= 0.00677934 Iteration 2 RMS(Cart)= 0.00755048 RMS(Int)= 0.00196166 Iteration 3 RMS(Cart)= 0.00005336 RMS(Int)= 0.00196114 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00196114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02485 0.00002 0.00000 0.00133 0.00133 2.02618 R2 2.01596 0.00506 0.00000 -0.00258 -0.00283 2.01312 R3 2.62037 0.01701 0.00000 -0.00213 -0.00213 2.61824 R4 3.86350 0.03306 0.00000 0.06403 0.06433 3.92782 R5 3.83890 0.01258 0.00000 0.25380 0.25365 4.09255 R6 2.60009 -0.01527 0.00000 -0.00218 -0.00218 2.59791 R7 2.03488 0.00022 0.00000 -0.00044 -0.00044 2.03444 R8 2.02611 0.00009 0.00000 -0.00003 -0.00003 2.02608 R9 2.02747 -0.00317 0.00000 -0.00014 -0.00014 2.02732 R10 2.02618 0.00015 0.00000 0.00038 0.00038 2.02656 R11 2.02654 -0.00113 0.00000 -0.00121 -0.00121 2.02533 R12 2.59356 -0.01673 0.00000 -0.00242 -0.00242 2.59114 R13 2.60538 0.00916 0.00000 0.00033 0.00033 2.60571 R14 2.03261 0.00035 0.00000 -0.00094 -0.00094 2.03168 R15 2.02801 -0.00974 0.00000 -0.00010 -0.00012 2.02788 R16 2.02484 -0.00126 0.00000 -0.00109 -0.00109 2.02375 A1 2.07917 -0.00489 0.00000 0.00006 -0.00191 2.07726 A2 2.10615 -0.00935 0.00000 -0.02398 -0.02613 2.08003 A3 1.72494 -0.01379 0.00000 0.01800 0.01859 1.74353 A4 2.08769 0.01061 0.00000 0.00693 0.00394 2.09163 A5 1.43266 -0.00245 0.00000 0.03763 0.03739 1.47005 A6 1.68346 0.04064 0.00000 0.05741 0.05734 1.74080 A7 1.52272 0.00133 0.00000 -0.02408 -0.02449 1.49824 A8 2.18462 0.00704 0.00000 -0.01170 -0.01299 2.17163 A9 2.04424 -0.00351 0.00000 -0.00495 -0.00622 2.03803 A10 2.05139 -0.00339 0.00000 0.00995 0.00859 2.05998 A11 2.11278 -0.00165 0.00000 -0.00637 -0.01286 2.09991 A12 2.10288 0.00240 0.00000 -0.02311 -0.02963 2.07325 A13 2.05128 -0.00277 0.00000 -0.00649 -0.01356 2.03773 A14 2.04567 -0.00132 0.00000 -0.01192 -0.01711 2.02856 A15 2.12026 -0.00050 0.00000 -0.00231 -0.00719 2.11307 A16 2.10620 0.00080 0.00000 -0.01160 -0.01650 2.08970 A17 2.15087 -0.00171 0.00000 -0.02704 -0.02958 2.12129 A18 2.06434 0.00059 0.00000 0.00952 0.00690 2.07124 A19 2.06192 0.00085 0.00000 0.00413 0.00159 2.06351 A20 1.77590 0.02183 0.00000 -0.00950 -0.00935 1.76655 A21 1.50809 -0.00505 0.00000 0.06648 0.06691 1.57500 A22 1.53745 0.00498 0.00000 0.05748 0.05766 1.59511 A23 2.07277 -0.00185 0.00000 -0.00330 -0.00501 2.06776 A24 2.10590 0.00084 0.00000 0.00130 -0.00024 2.10566 A25 2.09770 -0.00176 0.00000 -0.01263 -0.01718 2.08052 A26 1.44172 0.00999 0.00000 -0.05075 -0.05091 1.39081 D1 1.26165 -0.01196 0.00000 0.06573 0.06604 1.32769 D2 -2.03165 -0.03963 0.00000 -0.06221 -0.06269 -2.09435 D3 -0.40930 0.00479 0.00000 0.02452 0.02424 -0.38506 D4 -3.09616 -0.01822 0.00000 0.01279 0.01330 -3.08286 D5 -0.03904 -0.01640 0.00000 -0.08321 -0.08231 -0.12136 D6 0.19954 0.00946 0.00000 0.14056 0.14008 0.33962 D7 -3.02654 0.01127 0.00000 0.04456 0.04447 -2.98206 D8 -1.27603 -0.01112 0.00000 0.06464 0.06403 -1.21200 D9 1.78108 -0.00931 0.00000 -0.03136 -0.03158 1.74950 D10 2.99990 0.00322 0.00000 -0.00731 -0.00713 2.99278 D11 -1.21256 0.00123 0.00000 0.00240 0.00146 -1.21110 D12 0.88904 -0.00062 0.00000 -0.02062 -0.01933 0.86971 D13 -1.21668 -0.00096 0.00000 -0.00476 -0.00536 -1.22205 D14 0.85404 -0.00296 0.00000 0.00495 0.00322 0.85726 D15 2.95564 -0.00481 0.00000 -0.01807 -0.01757 2.93807 D16 0.86206 0.00573 0.00000 -0.00131 -0.00111 0.86095 D17 2.93279 0.00374 0.00000 0.00840 0.00747 2.94026 D18 -1.24880 0.00189 0.00000 -0.01462 -0.01331 -1.26212 D19 0.85907 0.00080 0.00000 -0.03255 -0.03233 0.82674 D20 -3.09587 0.00193 0.00000 -0.00172 -0.00310 -3.09897 D21 -0.15173 -0.01048 0.00000 -0.21872 -0.21771 -0.36943 D22 0.13052 0.00011 0.00000 0.09529 0.09428 0.22480 D23 3.07466 -0.01230 0.00000 -0.12171 -0.12032 2.95434 D24 -3.13980 -0.00048 0.00000 -0.02331 -0.02406 3.11932 D25 0.12216 0.00222 0.00000 0.10897 0.10824 0.23040 D26 -0.16191 -0.00812 0.00000 -0.21426 -0.21352 -0.37543 D27 3.10006 -0.00542 0.00000 -0.08197 -0.08122 3.01883 D28 -1.43178 -0.00320 0.00000 0.13957 0.13943 -1.29236 D29 -3.04376 -0.00908 0.00000 0.06825 0.06795 -2.97581 D30 0.22284 0.01632 0.00000 0.20254 0.20241 0.42526 D31 1.58960 -0.00592 0.00000 0.00780 0.00805 1.59764 D32 -0.02238 -0.01179 0.00000 -0.06351 -0.06343 -0.08582 D33 -3.03896 0.01361 0.00000 0.07078 0.07103 -2.96793 D34 -0.40655 0.00214 0.00000 0.02207 0.02098 -0.38557 D35 1.36390 0.02422 0.00000 0.04745 0.04678 1.41068 D36 -1.90210 -0.00086 0.00000 -0.08516 -0.08448 -1.98658 Item Value Threshold Converged? Maximum Force 0.040640 0.000450 NO RMS Force 0.011100 0.000300 NO Maximum Displacement 0.185304 0.001800 NO RMS Displacement 0.056686 0.001200 NO Predicted change in Energy=-1.750833D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.096298 -4.153087 -0.119869 2 1 0 3.184318 -3.589421 -0.134059 3 1 0 4.050368 -5.206576 0.031508 4 6 0 5.300366 -3.485854 0.037188 5 6 0 6.534298 -4.091085 0.004741 6 1 0 7.423598 -3.516311 0.172959 7 1 0 6.597782 -5.145297 0.193245 8 1 0 5.264056 -2.409985 0.022607 9 6 0 6.624153 -4.437276 -2.118378 10 1 0 7.601538 -4.878171 -2.138160 11 1 0 6.568399 -3.397404 -2.371807 12 6 0 5.496021 -5.214070 -2.181794 13 6 0 4.234603 -4.659493 -2.131000 14 1 0 3.391240 -5.315095 -2.028580 15 1 0 4.073182 -3.642473 -2.425095 16 1 0 5.591362 -6.274995 -2.036101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072207 0.000000 3 H 1.065299 1.841913 0.000000 4 C 1.385513 2.125490 2.126831 0.000000 5 C 2.441970 3.390177 2.723040 1.374753 0.000000 6 H 3.400318 4.251012 3.775670 2.127787 1.072156 7 H 2.709233 3.765583 2.553279 2.112201 1.072813 8 H 2.102942 2.396022 3.048612 1.076580 2.107115 9 C 3.234942 4.060645 3.440668 2.702607 2.153034 10 H 4.109252 5.018877 4.174460 3.459203 2.520026 11 H 3.428347 4.061574 3.922945 2.723782 2.475951 12 C 2.708587 3.489509 2.643610 2.819379 2.668342 13 C 2.078515 2.497183 2.238232 2.685949 3.189525 14 H 2.343192 2.570987 2.165684 3.355337 3.938453 15 H 2.361214 2.457995 2.912359 2.755603 3.487470 16 H 3.226399 4.077245 2.791270 3.487480 3.134266 6 7 8 9 10 6 H 0.000000 7 H 1.826467 0.000000 8 H 2.431088 3.047930 0.000000 9 C 2.595672 2.417765 3.247090 0.000000 10 H 2.688419 2.552319 4.027988 1.072410 0.000000 11 H 2.687254 3.104108 2.899918 1.071760 1.820615 12 C 3.484652 2.619049 3.574365 1.371172 2.132589 13 C 4.096924 3.350035 3.279952 2.399893 3.374037 14 H 4.933793 3.904773 4.019263 3.351172 4.234327 15 H 4.241591 3.935453 2.988052 2.689468 3.749477 16 H 3.980876 2.694268 4.391322 2.109653 2.449968 11 12 13 14 15 11 H 0.000000 12 C 2.118106 0.000000 13 C 2.664106 1.378880 0.000000 14 H 3.726886 2.112767 1.073110 0.000000 15 H 2.507789 2.133913 1.070925 1.849307 0.000000 16 H 3.057422 1.075118 2.111787 2.400417 3.063717 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.232194 -1.022764 -0.206779 2 1 0 1.679726 -1.828160 0.341565 3 1 0 0.932102 -1.188297 -1.215444 4 6 0 1.356412 0.271445 0.272012 5 6 0 0.772051 1.373406 -0.306045 6 1 0 0.943925 2.351589 0.097855 7 1 0 0.477380 1.321257 -1.336276 8 1 0 1.805505 0.388066 1.243475 9 6 0 -1.250367 0.983061 0.320860 10 1 0 -1.691852 1.862644 -0.105153 11 1 0 -1.020338 1.027561 1.366697 12 6 0 -1.357444 -0.234471 -0.300638 13 6 0 -0.771674 -1.366654 0.225049 14 1 0 -0.752365 -2.257445 -0.373016 15 1 0 -0.560999 -1.436010 1.272754 16 1 0 -1.700117 -0.265342 -1.319216 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5747517 3.9671911 2.4505482 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5012498276 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.972045 -0.002373 -0.003944 0.234748 Ang= -27.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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 canonical form, NReq=4724589. 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(RHF) = -231.607420691 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.018537295 -0.002455659 -0.020343503 2 1 -0.002646471 -0.003713538 0.004173078 3 1 -0.005736327 -0.000759501 0.018343999 4 6 -0.005186846 0.011230599 0.021679121 5 6 -0.007059945 -0.005129669 -0.009515809 6 1 0.001377340 -0.000397945 -0.000777493 7 1 0.003824871 0.002033854 0.005645841 8 1 0.001305512 0.000388486 -0.001325018 9 6 0.001976604 0.001891079 0.012352421 10 1 0.000814058 -0.000040236 -0.002764989 11 1 0.002106751 -0.000447327 -0.003871653 12 6 0.000166761 -0.004634995 -0.018489680 13 6 -0.002390148 0.002846202 0.019522561 14 1 -0.004069715 0.003201063 -0.015107821 15 1 -0.003543181 -0.003592722 -0.009799244 16 1 0.000523440 -0.000419691 0.000278190 ------------------------------------------------------------------- Cartesian Forces: Max 0.021679121 RMS 0.008343839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009350344 RMS 0.003665101 Search for a saddle point. Step number 3 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.11958 0.00061 0.00255 0.01126 0.01744 Eigenvalues --- 0.02006 0.02362 0.02514 0.02980 0.04370 Eigenvalues --- 0.04841 0.05425 0.06292 0.06489 0.07468 Eigenvalues --- 0.09104 0.10094 0.12181 0.12224 0.13390 Eigenvalues --- 0.13891 0.15261 0.15819 0.16644 0.19546 Eigenvalues --- 0.25171 0.31995 0.33713 0.36948 0.38182 Eigenvalues --- 0.39326 0.39557 0.39639 0.39973 0.40301 Eigenvalues --- 0.40409 0.40466 0.41858 0.48919 0.53992 Eigenvalues --- 0.62521 1.43901 Eigenvectors required to have negative eigenvalues: R4 D29 R13 R6 D2 1 -0.46701 -0.30910 0.21859 -0.20152 -0.19790 D26 R3 D35 D28 D32 1 0.19423 0.18152 0.18010 -0.17790 -0.17672 RFO step: Lambda0=4.673505258D-05 Lambda=-1.50539229D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.617 Iteration 1 RMS(Cart)= 0.04150554 RMS(Int)= 0.00530480 Iteration 2 RMS(Cart)= 0.00416413 RMS(Int)= 0.00096102 Iteration 3 RMS(Cart)= 0.00001255 RMS(Int)= 0.00096094 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00096094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02618 0.00024 0.00000 0.00211 0.00211 2.02828 R2 2.01312 0.00317 0.00000 0.00366 0.00321 2.01634 R3 2.61824 0.00071 0.00000 -0.00550 -0.00550 2.61274 R4 3.92782 0.00884 0.00000 -0.00665 -0.00653 3.92129 R5 4.09255 0.00935 0.00000 0.25003 0.25012 4.34267 R6 2.59791 -0.00002 0.00000 0.01486 0.01486 2.61277 R7 2.03444 0.00036 0.00000 -0.00229 -0.00229 2.03215 R8 2.02608 0.00081 0.00000 0.00300 0.00300 2.02908 R9 2.02732 -0.00078 0.00000 0.00145 0.00145 2.02877 R10 2.02656 0.00081 0.00000 0.00272 0.00272 2.02928 R11 2.02533 0.00037 0.00000 0.00099 0.00099 2.02632 R12 2.59114 0.00509 0.00000 0.02169 0.02169 2.61283 R13 2.60571 0.00704 0.00000 0.00722 0.00722 2.61293 R14 2.03168 0.00050 0.00000 0.00117 0.00117 2.03284 R15 2.02788 -0.00226 0.00000 0.00128 0.00131 2.02919 R16 2.02375 -0.00019 0.00000 -0.00082 -0.00082 2.02294 A1 2.07726 -0.00401 0.00000 -0.03582 -0.03634 2.04091 A2 2.08003 -0.00207 0.00000 0.01781 0.01751 2.09754 A3 1.74353 -0.00242 0.00000 -0.00599 -0.00561 1.73791 A4 2.09163 0.00404 0.00000 0.00370 0.00316 2.09479 A5 1.47005 0.00167 0.00000 0.04635 0.04634 1.51639 A6 1.74080 0.00814 0.00000 0.00777 0.00750 1.74830 A7 1.49824 -0.00202 0.00000 -0.04249 -0.04294 1.45530 A8 2.17163 -0.00504 0.00000 -0.04813 -0.04875 2.12288 A9 2.03803 0.00309 0.00000 0.02298 0.02234 2.06037 A10 2.05998 0.00145 0.00000 0.01560 0.01499 2.07498 A11 2.09991 -0.00081 0.00000 -0.00059 -0.00138 2.09853 A12 2.07325 0.00321 0.00000 -0.00148 -0.00228 2.07097 A13 2.03773 -0.00349 0.00000 -0.02620 -0.02710 2.01063 A14 2.02856 -0.00155 0.00000 -0.01353 -0.01584 2.01272 A15 2.11307 -0.00122 0.00000 -0.01973 -0.02180 2.09127 A16 2.08970 0.00114 0.00000 -0.00328 -0.00536 2.08434 A17 2.12129 0.00428 0.00000 0.00886 0.00851 2.12981 A18 2.07124 -0.00280 0.00000 -0.01441 -0.01474 2.05649 A19 2.06351 -0.00175 0.00000 -0.00536 -0.00574 2.05777 A20 1.76655 0.00644 0.00000 0.00931 0.01054 1.77709 A21 1.57500 -0.00056 0.00000 0.08380 0.08464 1.65964 A22 1.59511 0.00272 0.00000 0.03979 0.03942 1.63453 A23 2.06776 -0.00002 0.00000 -0.03189 -0.03508 2.03268 A24 2.10566 0.00029 0.00000 0.01130 0.00884 2.11450 A25 2.08052 -0.00258 0.00000 -0.01374 -0.01834 2.06218 A26 1.39081 0.00236 0.00000 -0.07206 -0.07199 1.31882 D1 1.32769 -0.00016 0.00000 0.03592 0.03494 1.36263 D2 -2.09435 -0.00864 0.00000 -0.01843 -0.01812 -2.11247 D3 -0.38506 0.00161 0.00000 0.01664 0.01702 -0.36804 D4 -3.08286 -0.00249 0.00000 0.00199 0.00174 -3.08112 D5 -0.12136 -0.00554 0.00000 -0.05878 -0.05908 -0.18044 D6 0.33962 0.00631 0.00000 0.06503 0.06523 0.40484 D7 -2.98206 0.00326 0.00000 0.00426 0.00441 -2.97766 D8 -1.21200 -0.00093 0.00000 0.00605 0.00618 -1.20582 D9 1.74950 -0.00398 0.00000 -0.05472 -0.05464 1.69486 D10 2.99278 0.00236 0.00000 0.06125 0.06078 3.05356 D11 -1.21110 0.00296 0.00000 0.04882 0.04806 -1.16304 D12 0.86971 0.00041 0.00000 0.03834 0.03912 0.90883 D13 -1.22205 -0.00142 0.00000 0.03167 0.03098 -1.19107 D14 0.85726 -0.00083 0.00000 0.01924 0.01826 0.87552 D15 2.93807 -0.00337 0.00000 0.00876 0.00931 2.94738 D16 0.86095 0.00275 0.00000 0.04177 0.04158 0.90253 D17 2.94026 0.00335 0.00000 0.02934 0.02886 2.96912 D18 -1.26212 0.00081 0.00000 0.01886 0.01991 -1.24221 D19 0.82674 -0.00093 0.00000 -0.02781 -0.02743 0.79931 D20 -3.09897 -0.00274 0.00000 -0.02773 -0.02781 -3.12678 D21 -0.36943 -0.00650 0.00000 -0.11054 -0.11026 -0.47969 D22 0.22480 0.00020 0.00000 0.03316 0.03288 0.25768 D23 2.95434 -0.00355 0.00000 -0.04966 -0.04958 2.90476 D24 3.11932 0.00143 0.00000 0.00700 0.00665 3.12597 D25 0.23040 0.00292 0.00000 0.05773 0.05720 0.28760 D26 -0.37543 -0.00423 0.00000 -0.11582 -0.11529 -0.49072 D27 3.01883 -0.00275 0.00000 -0.06509 -0.06474 2.95410 D28 -1.29236 0.00027 0.00000 0.06709 0.06682 -1.22554 D29 -2.97581 -0.00274 0.00000 -0.02768 -0.02742 -3.00324 D30 0.42526 0.00765 0.00000 0.12385 0.12394 0.54920 D31 1.59764 -0.00137 0.00000 0.01531 0.01498 1.61262 D32 -0.08582 -0.00437 0.00000 -0.07947 -0.07927 -0.16508 D33 -2.96793 0.00602 0.00000 0.07206 0.07210 -2.89583 D34 -0.38557 0.00068 0.00000 0.01007 0.00913 -0.37644 D35 1.41068 0.00774 0.00000 0.06334 0.06128 1.47197 D36 -1.98658 -0.00207 0.00000 -0.08211 -0.08114 -2.06772 Item Value Threshold Converged? Maximum Force 0.009350 0.000450 NO RMS Force 0.003665 0.000300 NO Maximum Displacement 0.142950 0.001800 NO RMS Displacement 0.044070 0.001200 NO Predicted change in Energy=-7.867560D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.110625 -4.161540 -0.101908 2 1 0 3.168955 -3.646551 -0.094025 3 1 0 4.088684 -5.211879 0.084622 4 6 0 5.289874 -3.456216 0.051331 5 6 0 6.522163 -4.078587 -0.024533 6 1 0 7.423675 -3.511385 0.111426 7 1 0 6.591495 -5.117157 0.238399 8 1 0 5.246458 -2.382654 0.006677 9 6 0 6.638623 -4.450944 -2.069146 10 1 0 7.598146 -4.929576 -2.127289 11 1 0 6.626110 -3.414009 -2.341900 12 6 0 5.485996 -5.202654 -2.203715 13 6 0 4.227299 -4.636719 -2.118456 14 1 0 3.396684 -5.317107 -2.104226 15 1 0 4.050133 -3.629909 -2.436104 16 1 0 5.566663 -6.269708 -2.093746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073321 0.000000 3 H 1.066999 1.824299 0.000000 4 C 1.382604 2.134398 2.127514 0.000000 5 C 2.414204 3.381640 2.686649 1.382619 0.000000 6 H 3.382973 4.261821 3.743602 2.135360 1.073744 7 H 2.680248 3.739916 2.509318 2.118476 1.073578 8 H 2.113372 2.433844 3.057945 1.075367 2.122401 9 C 3.216295 4.072683 3.423438 2.702782 2.081503 10 H 4.105466 5.039648 4.157952 3.499328 2.510678 11 H 3.450222 4.130247 3.944474 2.741325 2.413018 12 C 2.719036 3.498703 2.681240 2.858976 2.661955 13 C 2.075060 2.489748 2.281134 2.688983 3.156331 14 H 2.419571 2.623646 2.298041 3.419577 3.953185 15 H 2.394736 2.502416 2.976269 2.784684 3.482516 16 H 3.245279 4.077847 2.837025 3.548761 3.161587 6 7 8 9 10 6 H 0.000000 7 H 1.813050 0.000000 8 H 2.454645 3.056195 0.000000 9 C 2.500794 2.402254 3.244224 0.000000 10 H 2.655852 2.577792 4.070757 1.073850 0.000000 11 H 2.581549 3.091902 2.912550 1.072281 1.813245 12 C 3.460472 2.682044 3.591046 1.382652 2.131101 13 C 4.056546 3.372685 3.261240 2.418972 3.383556 14 H 4.938258 3.966697 4.060614 3.355836 4.219359 15 H 4.229035 3.977863 2.992327 2.740262 3.791160 16 H 3.989940 2.795988 4.429842 2.111304 2.433927 11 12 13 14 15 11 H 0.000000 12 C 2.125608 0.000000 13 C 2.701711 1.382703 0.000000 14 H 3.755991 2.094808 1.073802 0.000000 15 H 2.586725 2.142249 1.070493 1.839504 0.000000 16 H 3.055983 1.075735 2.112146 2.369888 3.063595 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.254500 -0.979980 -0.232374 2 1 0 1.729467 -1.805718 0.262178 3 1 0 0.977328 -1.122338 -1.252862 4 6 0 1.372492 0.298536 0.280526 5 6 0 0.715983 1.372661 -0.291217 6 1 0 0.834329 2.358522 0.117437 7 1 0 0.485724 1.336839 -1.339199 8 1 0 1.799746 0.412733 1.260744 9 6 0 -1.243570 0.977639 0.289096 10 1 0 -1.751426 1.815134 -0.151173 11 1 0 -1.037604 1.065777 1.337712 12 6 0 -1.372096 -0.278295 -0.274676 13 6 0 -0.724322 -1.384507 0.243543 14 1 0 -0.779318 -2.286533 -0.336436 15 1 0 -0.526253 -1.469492 1.292114 16 1 0 -1.749916 -0.341240 -1.279910 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907577 3.9721368 2.4506942 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4225871720 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 0.001251 -0.003061 -0.011316 Ang= 1.35 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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 canonical form, NReq=4724562. 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(RHF) = -231.614427930 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.010027235 0.000163384 -0.013657386 2 1 -0.000940251 -0.001498792 0.002955743 3 1 -0.002957709 -0.000741335 0.013333697 4 6 -0.005923837 0.002761751 0.012396869 5 6 0.002167485 -0.004689397 -0.009484849 6 1 0.000247700 0.000373504 0.001055747 7 1 0.001983475 0.001581968 0.003646549 8 1 0.000831403 0.000250277 -0.001021084 9 6 -0.001842330 0.004109876 0.010372269 10 1 0.000793635 0.000382666 -0.000329406 11 1 0.001417612 -0.000251883 -0.003750069 12 6 -0.002347702 0.000125983 -0.008686582 13 6 0.003639377 -0.005980398 0.005296275 14 1 -0.005265511 0.005067415 -0.007825561 15 1 -0.001719254 -0.001392210 -0.004646642 16 1 -0.000111330 -0.000262809 0.000344429 ------------------------------------------------------------------- Cartesian Forces: Max 0.013657386 RMS 0.005136087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007706306 RMS 0.002415408 Search for a saddle point. Step number 4 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.12171 -0.00371 0.00713 0.01548 0.01908 Eigenvalues --- 0.02016 0.02092 0.02628 0.02966 0.04355 Eigenvalues --- 0.04793 0.05371 0.06268 0.06706 0.07426 Eigenvalues --- 0.09052 0.10058 0.12194 0.12224 0.13354 Eigenvalues --- 0.13796 0.15189 0.15744 0.16576 0.19507 Eigenvalues --- 0.25534 0.32016 0.33700 0.36763 0.38219 Eigenvalues --- 0.39327 0.39557 0.39638 0.39974 0.40306 Eigenvalues --- 0.40409 0.40471 0.41971 0.48910 0.53995 Eigenvalues --- 0.62712 1.43290 Eigenvectors required to have negative eigenvalues: R4 D29 D26 R13 R6 1 0.45203 0.28731 -0.23269 -0.21605 0.20580 D28 R5 D21 D2 R3 1 0.20144 0.19847 -0.19289 0.18519 -0.18139 RFO step: Lambda0=1.006432049D-03 Lambda=-1.22233786D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.450 Iteration 1 RMS(Cart)= 0.04741762 RMS(Int)= 0.00270067 Iteration 2 RMS(Cart)= 0.00462462 RMS(Int)= 0.00168129 Iteration 3 RMS(Cart)= 0.00000976 RMS(Int)= 0.00168128 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00168128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02828 0.00013 0.00000 -0.00091 -0.00091 2.02738 R2 2.01634 0.00068 0.00000 0.00971 0.01174 2.02808 R3 2.61274 0.00028 0.00000 0.01503 0.01503 2.62777 R4 3.92129 0.00178 0.00000 -0.07735 -0.07880 3.84249 R5 4.34267 0.00771 0.00000 0.18753 0.18775 4.53042 R6 2.61277 0.00541 0.00000 0.00000 0.00000 2.61277 R7 2.03215 0.00026 0.00000 0.00134 0.00134 2.03349 R8 2.02908 0.00054 0.00000 0.00255 0.00255 2.03163 R9 2.02877 -0.00051 0.00000 -0.00079 -0.00079 2.02798 R10 2.02928 0.00056 0.00000 0.00158 0.00158 2.03086 R11 2.02632 0.00069 0.00000 0.00239 0.00239 2.02871 R12 2.61283 0.00323 0.00000 0.00223 0.00223 2.61507 R13 2.61293 -0.00346 0.00000 0.00812 0.00812 2.62105 R14 2.03284 0.00029 0.00000 -0.00055 -0.00055 2.03230 R15 2.02919 -0.00081 0.00000 -0.00118 -0.00097 2.02822 R16 2.02294 0.00035 0.00000 0.00586 0.00586 2.02880 A1 2.04091 -0.00272 0.00000 0.03321 0.02778 2.06870 A2 2.09754 0.00004 0.00000 -0.03172 -0.03538 2.06215 A3 1.73791 0.00004 0.00000 0.03392 0.03249 1.77040 A4 2.09479 0.00155 0.00000 -0.05440 -0.06048 2.03431 A5 1.51639 0.00221 0.00000 0.08726 0.08723 1.60363 A6 1.74830 0.00106 0.00000 0.03928 0.04398 1.79228 A7 1.45530 -0.00215 0.00000 -0.12638 -0.12508 1.33021 A8 2.12288 0.00052 0.00000 0.01257 0.01189 2.13478 A9 2.06037 0.00012 0.00000 -0.01429 -0.01497 2.04540 A10 2.07498 -0.00109 0.00000 -0.01284 -0.01354 2.06143 A11 2.09853 -0.00179 0.00000 -0.01657 -0.01674 2.08179 A12 2.07097 0.00140 0.00000 0.01157 0.01140 2.08237 A13 2.01063 -0.00129 0.00000 -0.01073 -0.01093 1.99970 A14 2.01272 -0.00121 0.00000 -0.00951 -0.00979 2.00293 A15 2.09127 0.00022 0.00000 0.00121 0.00097 2.09224 A16 2.08434 -0.00030 0.00000 -0.00906 -0.00931 2.07503 A17 2.12981 -0.00660 0.00000 -0.02973 -0.02987 2.09993 A18 2.05649 0.00312 0.00000 0.01282 0.01266 2.06915 A19 2.05777 0.00257 0.00000 0.00917 0.00903 2.06680 A20 1.77709 -0.00505 0.00000 -0.02933 -0.03062 1.74647 A21 1.65964 0.00109 0.00000 0.00080 -0.00013 1.65951 A22 1.63453 0.00313 0.00000 0.05582 0.05838 1.69291 A23 2.03268 0.00476 0.00000 0.06464 0.06593 2.09861 A24 2.11450 -0.00155 0.00000 -0.01903 -0.01902 2.09548 A25 2.06218 -0.00295 0.00000 -0.05863 -0.05952 2.00265 A26 1.31882 -0.00039 0.00000 -0.03595 -0.03767 1.28115 D1 1.36263 0.00184 0.00000 0.05265 0.05600 1.41863 D2 -2.11247 -0.00182 0.00000 -0.12371 -0.12187 -2.23434 D3 -0.36804 0.00075 0.00000 -0.03045 -0.03027 -0.39831 D4 -3.08112 -0.00028 0.00000 -0.02043 -0.01836 -3.09949 D5 -0.18044 -0.00255 0.00000 -0.09145 -0.08929 -0.26973 D6 0.40484 0.00401 0.00000 0.14947 0.14666 0.55150 D7 -2.97766 0.00175 0.00000 0.07846 0.07573 -2.90193 D8 -1.20582 0.00049 0.00000 0.03518 0.03579 -1.17003 D9 1.69486 -0.00178 0.00000 -0.03584 -0.03514 1.65972 D10 3.05356 -0.00170 0.00000 0.01960 0.01941 3.07297 D11 -1.16304 0.00250 0.00000 0.08102 0.08142 -1.08162 D12 0.90883 0.00007 0.00000 0.02945 0.02959 0.93841 D13 -1.19107 -0.00410 0.00000 0.06821 0.06852 -1.12255 D14 0.87552 0.00010 0.00000 0.12962 0.13053 1.00605 D15 2.94738 -0.00232 0.00000 0.07805 0.07870 3.02608 D16 0.90253 -0.00210 0.00000 0.02981 0.03041 0.93294 D17 2.96912 0.00211 0.00000 0.09123 0.09242 3.06154 D18 -1.24221 -0.00032 0.00000 0.03965 0.04059 -1.20162 D19 0.79931 -0.00088 0.00000 0.07591 0.07380 0.87311 D20 -3.12678 -0.00048 0.00000 -0.05890 -0.05892 3.09749 D21 -0.47969 -0.00457 0.00000 -0.09694 -0.09688 -0.57657 D22 0.25768 0.00165 0.00000 0.01284 0.01278 0.27045 D23 2.90476 -0.00245 0.00000 -0.02520 -0.02518 2.87958 D24 3.12597 -0.00133 0.00000 -0.00685 -0.00692 3.11906 D25 0.28760 0.00157 0.00000 0.02048 0.02044 0.30804 D26 -0.49072 -0.00469 0.00000 -0.05016 -0.05012 -0.54084 D27 2.95410 -0.00179 0.00000 -0.02283 -0.02276 2.93133 D28 -1.22554 0.00232 0.00000 -0.01793 -0.01970 -1.24523 D29 -3.00324 0.00232 0.00000 -0.02323 -0.02195 -3.02518 D30 0.54920 0.00226 0.00000 0.02416 0.02458 0.57378 D31 1.61262 -0.00050 0.00000 -0.04468 -0.04640 1.56622 D32 -0.16508 -0.00049 0.00000 -0.04998 -0.04865 -0.21373 D33 -2.89583 -0.00055 0.00000 -0.00259 -0.00212 -2.89795 D34 -0.37644 0.00045 0.00000 -0.03312 -0.02894 -0.40538 D35 1.47197 -0.00360 0.00000 -0.05100 -0.04875 1.42321 D36 -2.06772 -0.00328 0.00000 -0.08840 -0.08502 -2.15274 Item Value Threshold Converged? Maximum Force 0.007706 0.000450 NO RMS Force 0.002415 0.000300 NO Maximum Displacement 0.171470 0.001800 NO RMS Displacement 0.048061 0.001200 NO Predicted change in Energy=-5.449505D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.119639 -4.198460 -0.150346 2 1 0 3.187398 -3.670744 -0.091774 3 1 0 4.136354 -5.239727 0.109019 4 6 0 5.292641 -3.484385 0.068299 5 6 0 6.542426 -4.066792 -0.034052 6 1 0 7.418516 -3.459401 0.105098 7 1 0 6.665795 -5.097263 0.239045 8 1 0 5.228965 -2.410834 0.031257 9 6 0 6.614410 -4.456656 -2.040564 10 1 0 7.579443 -4.928872 -2.066394 11 1 0 6.605118 -3.434465 -2.368498 12 6 0 5.469706 -5.218764 -2.194958 13 6 0 4.218639 -4.622793 -2.136472 14 1 0 3.331237 -5.226369 -2.149101 15 1 0 4.084171 -3.618599 -2.491599 16 1 0 5.537122 -6.282471 -2.051553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072842 0.000000 3 H 1.073213 1.844598 0.000000 4 C 1.390555 2.119529 2.102352 0.000000 5 C 2.429147 3.378817 2.680565 1.382619 0.000000 6 H 3.390288 4.240966 3.733921 2.126341 1.075091 7 H 2.728073 3.774075 2.536784 2.125107 1.073160 8 H 2.111680 2.402188 3.033559 1.076076 2.114626 9 C 3.140616 4.019932 3.372635 2.672019 2.045304 10 H 4.021814 4.977155 4.084595 3.445711 2.439058 11 H 3.417819 4.113406 3.935969 2.768224 2.419381 12 C 2.654079 3.468238 2.662062 2.856879 2.673441 13 C 2.033361 2.480049 2.330151 2.703788 3.182655 14 H 2.381847 2.583264 2.397394 3.434891 4.016191 15 H 2.412253 2.562436 3.064962 2.833989 3.504773 16 H 3.157047 4.022817 2.778046 3.518924 3.160725 6 7 8 9 10 6 H 0.000000 7 H 1.807518 0.000000 8 H 2.428802 3.053614 0.000000 9 C 2.498994 2.368467 3.224483 0.000000 10 H 2.626903 2.485590 4.033039 1.074684 0.000000 11 H 2.604019 3.093195 2.949651 1.073546 1.809373 12 C 3.490484 2.714730 3.591443 1.383833 2.133438 13 C 4.076436 3.443366 3.257694 2.403438 3.375440 14 H 4.990936 4.103558 4.035167 3.373939 4.259414 15 H 4.229189 4.038273 3.022260 2.703310 3.756933 16 H 4.020013 2.815219 4.407112 2.119969 2.450209 11 12 13 14 15 11 H 0.000000 12 C 2.122027 0.000000 13 C 2.676049 1.387000 0.000000 14 H 3.738629 2.138974 1.073288 0.000000 15 H 2.530659 2.137342 1.073593 1.808075 0.000000 16 H 3.058137 1.075445 2.121353 2.447611 3.066092 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708114 -1.379463 -0.243009 2 1 0 0.862310 -2.327595 0.234755 3 1 0 0.478498 -1.365060 -1.291272 4 6 0 1.383743 -0.273371 0.260703 5 6 0 1.211368 0.996940 -0.257210 6 1 0 1.727432 1.824014 0.196051 7 1 0 1.013746 1.114573 -1.305437 8 1 0 1.817843 -0.366693 1.240900 9 6 0 -0.727466 1.364338 0.280575 10 1 0 -0.823449 2.338455 -0.163078 11 1 0 -0.565956 1.367591 1.341897 12 6 0 -1.363518 0.278764 -0.295585 13 6 0 -1.224139 -0.987071 0.253964 14 1 0 -1.628113 -1.843325 -0.251585 15 1 0 -1.112347 -1.103236 1.315383 16 1 0 -1.698573 0.360446 -1.314235 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5884704 4.0371039 2.4733427 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9496289096 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.978889 -0.003759 0.001450 0.204353 Ang= -23.59 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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 canonical form, NReq=4724636. 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(RHF) = -231.616816472 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.015496375 -0.001444447 -0.001775212 2 1 -0.003326573 -0.004457339 0.001588459 3 1 -0.008745096 0.001452925 0.005247056 4 6 -0.006125160 0.008078710 0.002866800 5 6 -0.001936874 -0.003650051 -0.003057351 6 1 0.000357441 -0.000252963 -0.000316686 7 1 0.000791002 0.000558587 0.002891838 8 1 0.001369512 0.000568187 -0.000573487 9 6 0.001779376 -0.000124040 0.002404050 10 1 0.000193244 -0.000163457 -0.002109408 11 1 0.001070562 -0.000123668 -0.000852321 12 6 -0.001126492 0.000368111 -0.008545312 13 6 -0.000427476 0.001636875 0.010523689 14 1 -0.000179235 -0.001776336 -0.006982847 15 1 0.000760014 -0.000575774 -0.001493104 16 1 0.000049381 -0.000095321 0.000183837 ------------------------------------------------------------------- Cartesian Forces: Max 0.015496375 RMS 0.004064650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009703890 RMS 0.002536745 Search for a saddle point. Step number 5 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.12323 0.00166 0.01153 0.01560 0.01865 Eigenvalues --- 0.02021 0.02546 0.02783 0.03012 0.04339 Eigenvalues --- 0.04767 0.05597 0.06250 0.07057 0.07362 Eigenvalues --- 0.09051 0.10259 0.12186 0.12230 0.13311 Eigenvalues --- 0.13704 0.15113 0.15675 0.16543 0.19781 Eigenvalues --- 0.26317 0.32097 0.33672 0.36672 0.38205 Eigenvalues --- 0.39348 0.39563 0.39636 0.39977 0.40310 Eigenvalues --- 0.40410 0.40469 0.41939 0.48906 0.53993 Eigenvalues --- 0.63134 1.42639 Eigenvectors required to have negative eigenvalues: R4 D29 D26 R13 D2 1 0.46240 0.29217 -0.21647 -0.21482 0.20882 R6 D28 R3 R12 D21 1 0.20299 0.20060 -0.18184 0.17089 -0.16478 RFO step: Lambda0=2.616162021D-05 Lambda=-5.77895665D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.819 Iteration 1 RMS(Cart)= 0.05910447 RMS(Int)= 0.00369135 Iteration 2 RMS(Cart)= 0.00406965 RMS(Int)= 0.00114589 Iteration 3 RMS(Cart)= 0.00002500 RMS(Int)= 0.00114579 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00114579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02738 0.00078 0.00000 0.00557 0.00557 2.03295 R2 2.02808 0.00085 0.00000 -0.00188 -0.00306 2.02502 R3 2.62777 -0.00167 0.00000 -0.00162 -0.00162 2.62615 R4 3.84249 0.00370 0.00000 -0.03188 -0.03135 3.81114 R5 4.53042 0.00243 0.00000 0.22412 0.22412 4.75454 R6 2.61277 0.00073 0.00000 0.01601 0.01601 2.62878 R7 2.03349 0.00051 0.00000 -0.00092 -0.00092 2.03257 R8 2.03163 0.00011 0.00000 0.00078 0.00078 2.03241 R9 2.02798 0.00029 0.00000 0.00279 0.00279 2.03077 R10 2.03086 0.00030 0.00000 0.00236 0.00236 2.03321 R11 2.02871 0.00013 0.00000 0.00154 0.00154 2.03025 R12 2.61507 0.00223 0.00000 0.01103 0.01103 2.62610 R13 2.62105 0.00221 0.00000 0.00376 0.00376 2.62481 R14 2.03230 0.00012 0.00000 0.00033 0.00033 2.03263 R15 2.02822 0.00091 0.00000 0.00364 0.00384 2.03206 R16 2.02880 -0.00014 0.00000 -0.00089 -0.00089 2.02791 A1 2.06870 -0.00414 0.00000 -0.08072 -0.08115 1.98754 A2 2.06215 0.00052 0.00000 0.02555 0.02555 2.08770 A3 1.77040 -0.00134 0.00000 -0.00124 -0.00049 1.76992 A4 2.03431 0.00328 0.00000 0.05268 0.05350 2.08781 A5 1.60363 0.00201 0.00000 0.03646 0.03686 1.64048 A6 1.79228 -0.00002 0.00000 -0.03279 -0.03331 1.75897 A7 1.33021 -0.00085 0.00000 -0.02704 -0.02848 1.30173 A8 2.13478 -0.00624 0.00000 -0.03907 -0.03949 2.09529 A9 2.04540 0.00378 0.00000 0.01434 0.01389 2.05929 A10 2.06143 0.00216 0.00000 0.01098 0.01056 2.07199 A11 2.08179 0.00025 0.00000 -0.01035 -0.01187 2.06992 A12 2.08237 -0.00039 0.00000 -0.02808 -0.02961 2.05277 A13 1.99970 -0.00078 0.00000 -0.00870 -0.01055 1.98915 A14 2.00293 -0.00069 0.00000 -0.01495 -0.01616 1.98677 A15 2.09224 -0.00134 0.00000 -0.01563 -0.01664 2.07560 A16 2.07503 0.00092 0.00000 -0.00764 -0.00865 2.06638 A17 2.09993 0.00564 0.00000 -0.00391 -0.00412 2.09581 A18 2.06915 -0.00263 0.00000 -0.00177 -0.00200 2.06715 A19 2.06680 -0.00254 0.00000 -0.00510 -0.00531 2.06149 A20 1.74647 0.00867 0.00000 0.01350 0.01641 1.76288 A21 1.65951 -0.00180 0.00000 0.10094 0.10183 1.76134 A22 1.69291 -0.00089 0.00000 0.02805 0.02666 1.71957 A23 2.09861 -0.00188 0.00000 -0.04519 -0.04951 2.04909 A24 2.09548 -0.00158 0.00000 -0.01722 -0.01956 2.07592 A25 2.00265 0.00069 0.00000 0.00126 -0.00381 1.99885 A26 1.28115 0.00246 0.00000 -0.08323 -0.08297 1.19818 D1 1.41863 -0.00059 0.00000 0.02458 0.02419 1.44281 D2 -2.23434 -0.00108 0.00000 0.02795 0.02694 -2.20740 D3 -0.39831 0.00051 0.00000 0.01902 0.01997 -0.37834 D4 -3.09949 -0.00106 0.00000 -0.00562 -0.00544 -3.10493 D5 -0.26973 -0.00167 0.00000 -0.05327 -0.05308 -0.32281 D6 0.55150 0.00084 0.00000 0.02318 0.02293 0.57443 D7 -2.90193 0.00023 0.00000 -0.02448 -0.02471 -2.92664 D8 -1.17003 -0.00248 0.00000 -0.01736 -0.01731 -1.18735 D9 1.65972 -0.00308 0.00000 -0.06502 -0.06495 1.59477 D10 3.07297 0.00217 0.00000 0.09919 0.09841 -3.11181 D11 -1.08162 0.00161 0.00000 0.08190 0.08167 -0.99995 D12 0.93841 0.00185 0.00000 0.10569 0.10635 1.04477 D13 -1.12255 -0.00180 0.00000 0.02489 0.02386 -1.09869 D14 1.00605 -0.00236 0.00000 0.00760 0.00712 1.01317 D15 3.02608 -0.00212 0.00000 0.03139 0.03180 3.05788 D16 0.93294 0.00214 0.00000 0.08431 0.08331 1.01625 D17 3.06154 0.00158 0.00000 0.06702 0.06657 3.12810 D18 -1.20162 0.00182 0.00000 0.09081 0.09125 -1.11036 D19 0.87311 -0.00179 0.00000 -0.03780 -0.03706 0.83605 D20 3.09749 -0.00057 0.00000 -0.01358 -0.01398 3.08350 D21 -0.57657 -0.00269 0.00000 -0.11314 -0.11262 -0.68919 D22 0.27045 -0.00022 0.00000 0.03404 0.03352 0.30397 D23 2.87958 -0.00234 0.00000 -0.06552 -0.06511 2.81447 D24 3.11906 0.00221 0.00000 -0.00889 -0.00918 3.10987 D25 0.30804 0.00115 0.00000 0.02857 0.02829 0.33633 D26 -0.54084 -0.00034 0.00000 -0.09439 -0.09411 -0.63495 D27 2.93133 -0.00140 0.00000 -0.05693 -0.05663 2.87470 D28 -1.24523 -0.00138 0.00000 0.00775 0.00773 -1.23750 D29 -3.02518 -0.00414 0.00000 -0.10785 -0.10689 -3.13208 D30 0.57378 0.00260 0.00000 0.04443 0.04341 0.61719 D31 1.56622 -0.00034 0.00000 -0.02905 -0.02901 1.53721 D32 -0.21373 -0.00310 0.00000 -0.14465 -0.14363 -0.35737 D33 -2.89795 0.00364 0.00000 0.00764 0.00667 -2.89128 D34 -0.40538 0.00104 0.00000 0.00943 0.00793 -0.39746 D35 1.42321 0.00970 0.00000 0.07753 0.07480 1.49801 D36 -2.15274 0.00278 0.00000 -0.07090 -0.07226 -2.22500 Item Value Threshold Converged? Maximum Force 0.009704 0.000450 NO RMS Force 0.002537 0.000300 NO Maximum Displacement 0.186557 0.001800 NO RMS Displacement 0.060050 0.001200 NO Predicted change in Energy=-3.438378D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.129380 -4.231224 -0.116592 2 1 0 3.161675 -3.769466 -0.029149 3 1 0 4.138739 -5.271136 0.141877 4 6 0 5.274632 -3.466588 0.070474 5 6 0 6.530735 -4.044213 -0.083425 6 1 0 7.400324 -3.418794 0.013420 7 1 0 6.668239 -5.043540 0.287089 8 1 0 5.185108 -2.397223 -0.002571 9 6 0 6.631592 -4.485558 -2.010092 10 1 0 7.575574 -4.999317 -2.060824 11 1 0 6.668666 -3.472992 -2.367282 12 6 0 5.460966 -5.210347 -2.198518 13 6 0 4.227729 -4.578789 -2.100750 14 1 0 3.349677 -5.182425 -2.245535 15 1 0 4.134007 -3.566507 -2.444395 16 1 0 5.494537 -6.278475 -2.076322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075788 0.000000 3 H 1.071592 1.799699 0.000000 4 C 1.389700 2.136878 2.133482 0.000000 5 C 2.408855 3.380680 2.697730 1.391090 0.000000 6 H 3.372836 4.253344 3.753080 2.126995 1.075506 7 H 2.696038 3.744231 2.543867 2.115618 1.074636 8 H 2.119227 2.445002 3.061883 1.075589 2.128339 9 C 3.148188 4.059217 3.385619 2.684845 1.979142 10 H 4.030665 5.012259 4.091163 3.490849 2.431875 11 H 3.476852 4.225370 3.991207 2.808208 2.358246 12 C 2.658237 3.474053 2.688759 2.867708 2.641571 13 C 2.016769 2.466375 2.348752 2.654658 3.107926 14 H 2.458682 2.635179 2.515993 3.466043 4.011157 15 H 2.420855 2.611520 3.097512 2.763255 3.398042 16 H 3.145701 3.991027 2.788069 3.544546 3.168165 6 7 8 9 10 6 H 0.000000 7 H 1.802954 0.000000 8 H 2.439477 3.047388 0.000000 9 C 2.413201 2.364260 3.237839 0.000000 10 H 2.613667 2.517520 4.089209 1.075930 0.000000 11 H 2.491186 3.084203 2.991669 1.074361 1.801685 12 C 3.444336 2.768317 3.579379 1.389672 2.129569 13 C 3.985055 3.445846 3.174611 2.407377 3.374389 14 H 4.961958 4.176881 4.019583 3.363335 4.233894 15 H 4.090416 4.008113 2.904229 2.696517 3.747593 16 H 4.022043 2.913478 4.411384 2.124107 2.442785 11 12 13 14 15 11 H 0.000000 12 C 2.122599 0.000000 13 C 2.692954 1.388991 0.000000 14 H 3.735328 2.111997 1.075322 0.000000 15 H 2.537556 2.126849 1.073122 1.807183 0.000000 16 H 3.055156 1.075619 2.119984 2.414619 3.056353 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.182898 -1.002557 -0.280416 2 1 0 1.690319 -1.855634 0.134437 3 1 0 0.964243 -1.093823 -1.325486 4 6 0 1.392774 0.256074 0.270097 5 6 0 0.708139 1.358530 -0.230898 6 1 0 0.847131 2.311764 0.247369 7 1 0 0.573323 1.419646 -1.295291 8 1 0 1.805114 0.310805 1.262000 9 6 0 -1.184085 1.008896 0.231972 10 1 0 -1.675822 1.838694 -0.244740 11 1 0 -1.074418 1.121548 1.294767 12 6 0 -1.372057 -0.268782 -0.281246 13 6 0 -0.719014 -1.352367 0.292055 14 1 0 -0.888504 -2.320155 -0.144952 15 1 0 -0.565893 -1.363822 1.354135 16 1 0 -1.727421 -0.367788 -1.291628 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6097992 4.0854115 2.4978655 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.5193044885 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.981087 0.004067 -0.002022 -0.193516 Ang= 22.32 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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 canonical form, NReq=4724677. 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(RHF) = -231.618554012 A.U. after 14 cycles NFock= 14 Conv=0.22D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.002824112 0.003689647 0.000391321 2 1 0.000254371 0.000552417 -0.000467522 3 1 0.000260648 -0.000463028 0.004026551 4 6 -0.007019955 -0.000209501 -0.000926226 5 6 0.004195575 -0.002659980 0.001138846 6 1 0.000689460 -0.000167216 0.001843395 7 1 0.001760991 -0.000055553 -0.000275344 8 1 0.000270959 0.000066627 -0.000069236 9 6 0.001074501 0.003214602 0.003491623 10 1 0.000264212 0.000197193 0.000248947 11 1 0.000457698 -0.000146892 -0.001378986 12 6 -0.005085973 0.001613526 -0.002350331 13 6 0.003228181 -0.008060221 -0.007536909 14 1 -0.002668894 0.001836778 0.001426839 15 1 -0.000729755 0.000796494 0.001347952 16 1 0.000223867 -0.000204893 -0.000910919 ------------------------------------------------------------------- Cartesian Forces: Max 0.008060221 RMS 0.002625025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006898658 RMS 0.001895564 Search for a saddle point. Step number 6 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.12214 0.00389 0.01232 0.01618 0.01937 Eigenvalues --- 0.02383 0.02568 0.02755 0.03043 0.04290 Eigenvalues --- 0.04702 0.05471 0.06142 0.07221 0.07405 Eigenvalues --- 0.08955 0.10395 0.12158 0.12212 0.13243 Eigenvalues --- 0.13598 0.15029 0.15596 0.16489 0.19703 Eigenvalues --- 0.26881 0.32120 0.33697 0.36198 0.38211 Eigenvalues --- 0.39350 0.39566 0.39632 0.39978 0.40314 Eigenvalues --- 0.40410 0.40474 0.41948 0.48898 0.53994 Eigenvalues --- 0.63245 1.41880 Eigenvectors required to have negative eigenvalues: R4 D29 D26 R13 D2 1 0.45316 0.26471 -0.23123 -0.21275 0.21167 R6 D28 R5 R3 D21 1 0.20393 0.20150 0.19132 -0.18079 -0.18073 RFO step: Lambda0=2.501836734D-04 Lambda=-1.92981591D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04520080 RMS(Int)= 0.00219897 Iteration 2 RMS(Cart)= 0.00339905 RMS(Int)= 0.00076557 Iteration 3 RMS(Cart)= 0.00000736 RMS(Int)= 0.00076555 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00076555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03295 -0.00003 0.00000 -0.00210 -0.00210 2.03085 R2 2.02502 0.00091 0.00000 0.00347 0.00384 2.02886 R3 2.62615 -0.00152 0.00000 -0.00254 -0.00254 2.62362 R4 3.81114 0.00383 0.00000 -0.01417 -0.01454 3.79660 R5 4.75454 0.00222 0.00000 0.16034 0.16035 4.91489 R6 2.62878 0.00690 0.00000 0.00578 0.00578 2.63456 R7 2.03257 0.00005 0.00000 0.00041 0.00041 2.03298 R8 2.03241 0.00063 0.00000 0.00298 0.00298 2.03540 R9 2.03077 0.00018 0.00000 0.00122 0.00122 2.03199 R10 2.03321 0.00013 0.00000 0.00093 0.00093 2.03414 R11 2.03025 0.00034 0.00000 0.00103 0.00103 2.03128 R12 2.62610 0.00354 0.00000 0.00569 0.00569 2.63179 R13 2.62481 -0.00478 0.00000 0.00285 0.00285 2.62766 R14 2.03263 0.00011 0.00000 0.00103 0.00103 2.03366 R15 2.03206 -0.00052 0.00000 0.00309 0.00339 2.03545 R16 2.02791 0.00038 0.00000 0.00209 0.00209 2.02999 A1 1.98754 0.00042 0.00000 0.02262 0.02122 2.00876 A2 2.08770 0.00006 0.00000 0.01283 0.01150 2.09921 A3 1.76992 -0.00224 0.00000 -0.01327 -0.01441 1.75551 A4 2.08781 -0.00168 0.00000 -0.08389 -0.08648 2.00133 A5 1.64048 0.00032 0.00000 0.07331 0.07482 1.71531 A6 1.75897 0.00404 0.00000 0.03289 0.03581 1.79478 A7 1.30173 -0.00051 0.00000 -0.07142 -0.07153 1.23021 A8 2.09529 0.00343 0.00000 -0.01289 -0.01289 2.08240 A9 2.05929 -0.00115 0.00000 0.02071 0.02071 2.08001 A10 2.07199 -0.00155 0.00000 -0.00665 -0.00665 2.06534 A11 2.06992 -0.00090 0.00000 0.00795 0.00729 2.07721 A12 2.05277 0.00223 0.00000 0.03499 0.03433 2.08710 A13 1.98915 -0.00163 0.00000 -0.00822 -0.00899 1.98016 A14 1.98677 -0.00039 0.00000 -0.00267 -0.00267 1.98411 A15 2.07560 0.00037 0.00000 -0.00248 -0.00247 2.07312 A16 2.06638 -0.00042 0.00000 0.00472 0.00472 2.07110 A17 2.09581 -0.00406 0.00000 0.01192 0.01191 2.10772 A18 2.06715 0.00170 0.00000 -0.00843 -0.00844 2.05872 A19 2.06149 0.00199 0.00000 -0.00143 -0.00143 2.06006 A20 1.76288 -0.00024 0.00000 0.01281 0.01212 1.77500 A21 1.76134 -0.00123 0.00000 0.00878 0.00832 1.76966 A22 1.71957 -0.00063 0.00000 -0.02608 -0.02548 1.69409 A23 2.04909 0.00287 0.00000 0.01566 0.01581 2.06490 A24 2.07592 -0.00145 0.00000 -0.01117 -0.01116 2.06475 A25 1.99885 -0.00024 0.00000 -0.00233 -0.00244 1.99640 A26 1.19818 0.00121 0.00000 -0.01426 -0.01433 1.18385 D1 1.44281 -0.00220 0.00000 0.02203 0.02294 1.46576 D2 -2.20740 -0.00449 0.00000 -0.06659 -0.06426 -2.27167 D3 -0.37834 0.00006 0.00000 -0.00225 -0.00331 -0.38165 D4 -3.10493 -0.00276 0.00000 -0.01739 -0.01707 -3.12200 D5 -0.32281 -0.00087 0.00000 -0.01506 -0.01474 -0.33755 D6 0.57443 -0.00041 0.00000 0.07578 0.07436 0.64878 D7 -2.92664 0.00149 0.00000 0.07811 0.07669 -2.84995 D8 -1.18735 -0.00276 0.00000 -0.00621 -0.00510 -1.19245 D9 1.59477 -0.00087 0.00000 -0.00387 -0.00277 1.59200 D10 -3.11181 -0.00238 0.00000 -0.03226 -0.03220 3.13917 D11 -0.99995 0.00020 0.00000 -0.00805 -0.00783 -1.00778 D12 1.04477 -0.00057 0.00000 -0.01581 -0.01569 1.02907 D13 -1.09869 -0.00226 0.00000 0.00765 0.00705 -1.09164 D14 1.01317 0.00032 0.00000 0.03186 0.03142 1.04459 D15 3.05788 -0.00044 0.00000 0.02410 0.02356 3.08144 D16 1.01625 -0.00312 0.00000 -0.05345 -0.05266 0.96359 D17 3.12810 -0.00054 0.00000 -0.02924 -0.02829 3.09982 D18 -1.11036 -0.00131 0.00000 -0.03700 -0.03615 -1.14651 D19 0.83605 0.00069 0.00000 0.00098 0.00052 0.83657 D20 3.08350 0.00225 0.00000 0.01780 0.01762 3.10112 D21 -0.68919 0.00121 0.00000 0.07179 0.07197 -0.61722 D22 0.30397 0.00025 0.00000 0.00989 0.00972 0.31368 D23 2.81447 -0.00079 0.00000 0.06389 0.06406 2.87853 D24 3.10987 -0.00061 0.00000 0.00987 0.00986 3.11973 D25 0.33633 0.00007 0.00000 0.00402 0.00403 0.34037 D26 -0.63495 -0.00151 0.00000 0.00824 0.00822 -0.62673 D27 2.87470 -0.00084 0.00000 0.00239 0.00240 2.87709 D28 -1.23750 0.00115 0.00000 0.04875 0.04853 -1.18897 D29 -3.13208 0.00167 0.00000 0.02454 0.02464 -3.10744 D30 0.61719 -0.00028 0.00000 0.02151 0.02161 0.63880 D31 1.53721 0.00042 0.00000 0.05312 0.05291 1.59012 D32 -0.35737 0.00094 0.00000 0.02890 0.02902 -0.32835 D33 -2.89128 -0.00101 0.00000 0.02588 0.02599 -2.86529 D34 -0.39746 0.00013 0.00000 0.00491 0.00611 -0.39135 D35 1.49801 0.00018 0.00000 0.03141 0.03211 1.53012 D36 -2.22500 0.00157 0.00000 0.03091 0.03171 -2.19329 Item Value Threshold Converged? Maximum Force 0.006899 0.000450 NO RMS Force 0.001896 0.000300 NO Maximum Displacement 0.161469 0.001800 NO RMS Displacement 0.045196 0.001200 NO Predicted change in Energy=-9.342219D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.127449 -4.204881 -0.141003 2 1 0 3.158670 -3.744176 -0.076573 3 1 0 4.178066 -5.212078 0.227322 4 6 0 5.275496 -3.452849 0.068690 5 6 0 6.522741 -4.065673 -0.043004 6 1 0 7.410904 -3.469607 0.083431 7 1 0 6.643231 -5.085929 0.274468 8 1 0 5.223489 -2.381644 -0.016000 9 6 0 6.626562 -4.465941 -2.021368 10 1 0 7.577792 -4.964411 -2.094646 11 1 0 6.648135 -3.443715 -2.353055 12 6 0 5.464107 -5.207473 -2.217313 13 6 0 4.212898 -4.611036 -2.106737 14 1 0 3.339605 -5.228435 -2.234612 15 1 0 4.097297 -3.601549 -2.455358 16 1 0 5.525138 -6.277198 -2.116835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074678 0.000000 3 H 1.073625 1.812803 0.000000 4 C 1.388357 2.141711 2.079519 0.000000 5 C 2.401335 3.379565 2.623894 1.394148 0.000000 6 H 3.372251 4.264092 3.675344 2.135524 1.077086 7 H 2.697781 3.750426 2.468841 2.140092 1.075281 8 H 2.130991 2.474599 3.027122 1.075806 2.127143 9 C 3.138390 4.040971 3.407119 2.687020 2.021118 10 H 4.037137 5.009015 4.124441 3.502200 2.475904 11 H 3.438954 4.177201 3.985811 2.783715 2.395598 12 C 2.665128 3.469732 2.762275 2.887921 2.674329 13 C 2.009073 2.446305 2.410456 2.683839 3.145122 14 H 2.459992 2.625433 2.600847 3.493649 4.035780 15 H 2.391894 2.561246 3.130032 2.789460 3.452194 16 H 3.186211 4.022318 2.905883 3.579915 3.191682 6 7 8 9 10 6 H 0.000000 7 H 1.799532 0.000000 8 H 2.445063 3.068094 0.000000 9 C 2.457245 2.378135 3.214717 0.000000 10 H 2.646943 2.549681 4.066226 1.076421 0.000000 11 H 2.553223 3.098510 2.935887 1.074908 1.800987 12 C 3.479025 2.759362 3.590123 1.392683 2.131148 13 C 4.040660 3.435430 3.219109 2.419527 3.383420 14 H 5.004226 4.150872 4.071299 3.380970 4.248710 15 H 4.176464 4.017103 2.950753 2.707896 3.755177 16 H 4.034830 2.896133 4.436197 2.122005 2.436657 11 12 13 14 15 11 H 0.000000 12 C 2.128659 0.000000 13 C 2.711768 1.390499 0.000000 14 H 3.761067 2.124676 1.077114 0.000000 15 H 2.557763 2.122222 1.074227 1.808199 0.000000 16 H 3.057049 1.076166 2.120889 2.427000 3.051627 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.942044 -1.221797 -0.254713 2 1 0 1.240130 -2.165865 0.163394 3 1 0 0.822809 -1.213658 -1.321665 4 6 0 1.421107 -0.035217 0.283861 5 6 0 1.002864 1.178763 -0.259253 6 1 0 1.347773 2.096808 0.186106 7 1 0 0.829713 1.255170 -1.317747 8 1 0 1.822747 -0.036737 1.281880 9 6 0 -0.949896 1.228835 0.259538 10 1 0 -1.272017 2.153396 -0.187795 11 1 0 -0.793860 1.294153 1.321052 12 6 0 -1.411455 0.028613 -0.275248 13 6 0 -1.001340 -1.190138 0.253843 14 1 0 -1.357561 -2.094391 -0.210493 15 1 0 -0.861040 -1.262723 1.316392 16 1 0 -1.798638 0.039490 -1.279292 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6010761 4.0280886 2.4734217 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7572032966 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994455 -0.002876 0.000986 0.105122 Ang= -12.07 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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 canonical form, NReq=4724622. 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(RHF) = -231.618526747 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.002502387 -0.003288855 0.003057773 2 1 -0.000104339 0.000253059 0.000640968 3 1 -0.006678794 -0.002937253 -0.003263521 4 6 0.006791486 0.001479126 -0.002988516 5 6 -0.000522305 0.003068955 0.000807795 6 1 -0.000689146 -0.000136592 -0.000053542 7 1 -0.001507247 0.001177228 0.001080266 8 1 0.000172610 -0.000145944 -0.000537506 9 6 -0.004471828 -0.000901778 -0.003613178 10 1 -0.000105890 0.000134769 0.001696859 11 1 -0.000001170 -0.000302558 0.000407032 12 6 0.004520587 0.000756595 0.000836815 13 6 0.001541032 -0.000899100 0.001100833 14 1 -0.000162319 0.001561432 0.000648651 15 1 -0.001323831 0.000132437 0.000558173 16 1 0.000038766 0.000048480 -0.000378901 ------------------------------------------------------------------- Cartesian Forces: Max 0.006791486 RMS 0.002199885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006203275 RMS 0.001642748 Search for a saddle point. Step number 7 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.12299 0.00270 0.01020 0.01644 0.01945 Eigenvalues --- 0.02559 0.02738 0.02942 0.03522 0.04323 Eigenvalues --- 0.04731 0.05657 0.06152 0.07129 0.07508 Eigenvalues --- 0.08955 0.10720 0.12173 0.12260 0.13326 Eigenvalues --- 0.13601 0.15040 0.15584 0.16524 0.19820 Eigenvalues --- 0.26962 0.32047 0.34027 0.35932 0.38330 Eigenvalues --- 0.39356 0.39576 0.39631 0.39979 0.40317 Eigenvalues --- 0.40409 0.40491 0.41946 0.48957 0.54019 Eigenvalues --- 0.63629 1.41106 Eigenvectors required to have negative eigenvalues: R4 D29 D26 R13 D2 1 0.45484 0.26693 -0.22661 -0.21350 0.21054 R6 D28 D21 R3 R12 1 0.20504 0.19545 -0.18572 -0.18241 0.17215 RFO step: Lambda0=1.572704251D-05 Lambda=-1.40917541D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02371068 RMS(Int)= 0.00057806 Iteration 2 RMS(Cart)= 0.00060235 RMS(Int)= 0.00014987 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00014987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03085 0.00024 0.00000 0.00240 0.00240 2.03324 R2 2.02886 0.00191 0.00000 0.00281 0.00292 2.03178 R3 2.62362 0.00620 0.00000 0.00703 0.00703 2.63064 R4 3.79660 -0.00007 0.00000 0.00141 0.00130 3.79790 R5 4.91489 -0.00149 0.00000 -0.02096 -0.02096 4.89393 R6 2.63456 -0.00439 0.00000 -0.00829 -0.00829 2.62626 R7 2.03298 -0.00011 0.00000 0.00034 0.00034 2.03332 R8 2.03540 -0.00065 0.00000 -0.00129 -0.00129 2.03411 R9 2.03199 -0.00097 0.00000 -0.00171 -0.00171 2.03028 R10 2.03414 -0.00027 0.00000 -0.00032 -0.00032 2.03382 R11 2.03128 -0.00041 0.00000 -0.00062 -0.00062 2.03066 R12 2.63179 -0.00460 0.00000 -0.00646 -0.00646 2.62533 R13 2.62766 0.00018 0.00000 0.00387 0.00387 2.63153 R14 2.03366 -0.00008 0.00000 -0.00086 -0.00086 2.03280 R15 2.03545 -0.00021 0.00000 -0.00070 -0.00060 2.03485 R16 2.02999 0.00009 0.00000 0.00078 0.00078 2.03078 A1 2.00876 -0.00176 0.00000 -0.02371 -0.02359 1.98517 A2 2.09921 -0.00163 0.00000 -0.02302 -0.02306 2.07614 A3 1.75551 0.00015 0.00000 0.01639 0.01600 1.77151 A4 2.00133 0.00442 0.00000 0.06007 0.05995 2.06128 A5 1.71531 -0.00070 0.00000 -0.02162 -0.02142 1.69389 A6 1.79478 -0.00110 0.00000 -0.01694 -0.01639 1.77839 A7 1.23021 0.00060 0.00000 0.02645 0.02628 1.25649 A8 2.08240 0.00385 0.00000 0.01840 0.01841 2.10081 A9 2.08001 -0.00197 0.00000 -0.01674 -0.01674 2.06327 A10 2.06534 -0.00153 0.00000 -0.00247 -0.00246 2.06288 A11 2.07721 0.00042 0.00000 -0.00254 -0.00260 2.07461 A12 2.08710 -0.00248 0.00000 -0.01087 -0.01093 2.07617 A13 1.98016 0.00113 0.00000 0.00440 0.00434 1.98450 A14 1.98411 -0.00002 0.00000 -0.00247 -0.00249 1.98161 A15 2.07312 0.00080 0.00000 0.00734 0.00732 2.08044 A16 2.07110 0.00020 0.00000 0.00087 0.00085 2.07195 A17 2.10772 -0.00312 0.00000 -0.01337 -0.01337 2.09435 A18 2.05872 0.00166 0.00000 0.00929 0.00929 2.06801 A19 2.06006 0.00132 0.00000 0.00521 0.00521 2.06527 A20 1.77500 -0.00008 0.00000 -0.00506 -0.00533 1.76968 A21 1.76966 0.00012 0.00000 0.02071 0.02066 1.79032 A22 1.69409 -0.00032 0.00000 0.00446 0.00473 1.69882 A23 2.06490 0.00122 0.00000 0.00584 0.00588 2.07078 A24 2.06475 0.00001 0.00000 0.00054 0.00050 2.06525 A25 1.99640 -0.00111 0.00000 -0.01820 -0.01834 1.97807 A26 1.18385 0.00060 0.00000 -0.00699 -0.00697 1.17688 D1 1.46576 -0.00036 0.00000 0.01122 0.01146 1.47722 D2 -2.27167 0.00061 0.00000 0.02321 0.02360 -2.24806 D3 -0.38165 0.00033 0.00000 0.01069 0.01065 -0.37100 D4 -3.12200 -0.00063 0.00000 -0.00426 -0.00432 -3.12632 D5 -0.33755 0.00015 0.00000 -0.00728 -0.00735 -0.34490 D6 0.64878 -0.00177 0.00000 -0.01882 -0.01904 0.62974 D7 -2.84995 -0.00099 0.00000 -0.02184 -0.02207 -2.87202 D8 -1.19245 -0.00198 0.00000 -0.00647 -0.00616 -1.19861 D9 1.59200 -0.00119 0.00000 -0.00949 -0.00919 1.58281 D10 3.13917 -0.00070 0.00000 -0.01466 -0.01463 3.12455 D11 -1.00778 0.00064 0.00000 -0.00246 -0.00242 -1.01020 D12 1.02907 -0.00058 0.00000 -0.01528 -0.01520 1.01387 D13 -1.09164 -0.00271 0.00000 -0.04148 -0.04153 -1.13317 D14 1.04459 -0.00137 0.00000 -0.02928 -0.02932 1.01527 D15 3.08144 -0.00259 0.00000 -0.04210 -0.04210 3.03934 D16 0.96359 0.00145 0.00000 0.01041 0.01052 0.97411 D17 3.09982 0.00280 0.00000 0.02261 0.02273 3.12255 D18 -1.14651 0.00157 0.00000 0.00979 0.00995 -1.13656 D19 0.83657 -0.00098 0.00000 -0.02208 -0.02227 0.81430 D20 3.10112 0.00058 0.00000 -0.00266 -0.00267 3.09845 D21 -0.61722 -0.00081 0.00000 -0.01829 -0.01827 -0.63548 D22 0.31368 -0.00010 0.00000 0.00329 0.00327 0.31695 D23 2.87853 -0.00148 0.00000 -0.01233 -0.01233 2.86620 D24 3.11973 -0.00153 0.00000 -0.02218 -0.02219 3.09755 D25 0.34037 -0.00139 0.00000 -0.02685 -0.02686 0.31351 D26 -0.62673 0.00018 0.00000 -0.01293 -0.01292 -0.63965 D27 2.87709 0.00032 0.00000 -0.01760 -0.01759 2.85950 D28 -1.18897 0.00013 0.00000 -0.00786 -0.00795 -1.19693 D29 -3.10744 -0.00047 0.00000 -0.03206 -0.03201 -3.13946 D30 0.63880 -0.00030 0.00000 -0.00545 -0.00540 0.63339 D31 1.59012 0.00006 0.00000 -0.00236 -0.00246 1.58766 D32 -0.32835 -0.00054 0.00000 -0.02656 -0.02652 -0.35487 D33 -2.86529 -0.00037 0.00000 0.00004 0.00009 -2.86520 D34 -0.39135 -0.00013 0.00000 0.00221 0.00253 -0.38882 D35 1.53012 0.00036 0.00000 0.01191 0.01215 1.54228 D36 -2.19329 0.00053 0.00000 -0.00779 -0.00737 -2.20066 Item Value Threshold Converged? Maximum Force 0.006203 0.000450 NO RMS Force 0.001643 0.000300 NO Maximum Displacement 0.092047 0.001800 NO RMS Displacement 0.023646 0.001200 NO Predicted change in Energy=-7.110500D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.130856 -4.219246 -0.132255 2 1 0 3.173849 -3.734551 -0.049373 3 1 0 4.129357 -5.240586 0.203680 4 6 0 5.286204 -3.467097 0.060933 5 6 0 6.537960 -4.059227 -0.057051 6 1 0 7.415531 -3.446544 0.057568 7 1 0 6.669401 -5.069895 0.282893 8 1 0 5.218782 -2.397468 -0.034436 9 6 0 6.617244 -4.467480 -2.009793 10 1 0 7.574264 -4.957647 -2.056298 11 1 0 6.639611 -3.449085 -2.351976 12 6 0 5.462931 -5.213947 -2.210802 13 6 0 4.214017 -4.607613 -2.102380 14 1 0 3.333635 -5.207108 -2.260571 15 1 0 4.107057 -3.595172 -2.446439 16 1 0 5.520883 -6.283930 -2.116294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075947 0.000000 3 H 1.075170 1.801436 0.000000 4 C 1.392077 2.132075 2.122247 0.000000 5 C 2.413589 3.379751 2.695358 1.389759 0.000000 6 H 3.379673 4.252793 3.746848 2.129428 1.076405 7 H 2.709273 3.756651 2.547005 2.128722 1.074378 8 H 2.124153 2.443311 3.053992 1.075987 2.121835 9 C 3.125522 4.029565 3.418587 2.657129 1.996536 10 H 4.013008 4.988724 4.129762 3.455376 2.424474 11 H 3.437173 4.170729 4.005275 2.766616 2.376823 12 C 2.661618 3.478546 2.758415 2.871149 2.669777 13 C 2.009760 2.461509 2.392851 2.670260 3.144012 14 H 2.478137 2.661457 2.589754 3.497077 4.054729 15 H 2.396973 2.576088 3.119457 2.773753 3.440030 16 H 3.183003 4.034856 2.899516 3.567904 3.197535 6 7 8 9 10 6 H 0.000000 7 H 1.800763 0.000000 8 H 2.436130 3.057263 0.000000 9 C 2.439990 2.371082 3.184757 0.000000 10 H 2.603278 2.510615 4.023771 1.076250 0.000000 11 H 2.531396 3.093614 2.914729 1.074578 1.799100 12 C 3.475897 2.773957 3.567735 1.389265 2.132438 13 C 4.032760 3.454293 3.189152 2.409089 3.378744 14 H 5.013504 4.197066 4.050128 3.375207 4.252868 15 H 4.151884 4.023638 2.913449 2.693068 3.745674 16 H 4.045507 2.923879 4.419274 2.124344 2.445199 11 12 13 14 15 11 H 0.000000 12 C 2.125851 0.000000 13 C 2.699628 1.392545 0.000000 14 H 3.745461 2.129888 1.076797 0.000000 15 H 2.538521 2.124700 1.074641 1.797517 0.000000 16 H 3.056704 1.075711 2.125590 2.442215 3.055702 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.819193 -1.308748 -0.264160 2 1 0 1.051375 -2.265352 0.170190 3 1 0 0.662121 -1.342684 -1.327253 4 6 0 1.398614 -0.164452 0.276892 5 6 0 1.105093 1.087804 -0.249541 6 1 0 1.535043 1.959633 0.212741 7 1 0 0.964501 1.186250 -1.310121 8 1 0 1.787732 -0.216275 1.278715 9 6 0 -0.815136 1.304915 0.252198 10 1 0 -1.017303 2.258857 -0.203255 11 1 0 -0.663680 1.360093 1.314617 12 6 0 -1.398931 0.162263 -0.280329 13 6 0 -1.107417 -1.086353 0.262956 14 1 0 -1.570522 -1.957728 -0.168008 15 1 0 -0.968207 -1.160071 1.325989 16 1 0 -1.789555 0.204701 -1.281711 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5949935 4.0695364 2.4872432 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.1400785433 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998839 0.000885 -0.000325 0.048156 Ang= 5.52 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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 canonical form, NReq=4724663. 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(RHF) = -231.619069273 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.001514919 0.000057281 0.002034413 2 1 -0.000113355 0.000118717 -0.001044371 3 1 -0.000901188 0.000236507 -0.000774666 4 6 -0.001928376 0.000162436 0.000412629 5 6 -0.000567292 0.000197950 0.000876453 6 1 -0.000129964 -0.000123570 -0.000009717 7 1 -0.000257480 0.000183623 0.000531565 8 1 0.000006525 -0.000095448 0.000174950 9 6 0.002372216 -0.000068689 -0.001447467 10 1 -0.000293576 -0.000488301 -0.001026587 11 1 -0.000136004 -0.000113578 0.000023214 12 6 -0.001411904 0.000962942 -0.000525994 13 6 0.002124888 -0.001544182 -0.002989958 14 1 -0.000167027 0.000097253 0.002681553 15 1 -0.000160234 0.000355502 0.001064173 16 1 0.000047852 0.000061556 0.000019809 ------------------------------------------------------------------- Cartesian Forces: Max 0.002989958 RMS 0.001032954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006296978 RMS 0.001643025 Search for a saddle point. Step number 8 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12717 0.00309 0.01051 0.01640 0.01933 Eigenvalues --- 0.02600 0.02790 0.03051 0.03325 0.04353 Eigenvalues --- 0.04717 0.05713 0.06405 0.07184 0.07662 Eigenvalues --- 0.09001 0.10293 0.12187 0.12356 0.13380 Eigenvalues --- 0.13664 0.15165 0.15681 0.16578 0.19705 Eigenvalues --- 0.27821 0.32293 0.34155 0.36098 0.38306 Eigenvalues --- 0.39399 0.39569 0.39632 0.39986 0.40321 Eigenvalues --- 0.40410 0.40488 0.42035 0.48950 0.54015 Eigenvalues --- 0.64804 1.42404 Eigenvectors required to have negative eigenvalues: R4 D29 R13 R6 D26 1 0.44487 0.30941 -0.21568 0.20772 -0.20170 D2 D25 D28 R3 D21 1 0.19672 0.19384 0.18715 -0.17990 -0.17397 RFO step: Lambda0=9.176466308D-05 Lambda=-7.20645282D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03566766 RMS(Int)= 0.00091201 Iteration 2 RMS(Cart)= 0.00141936 RMS(Int)= 0.00030316 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00030316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03324 0.00007 0.00000 0.00077 0.00077 2.03401 R2 2.03178 0.00097 0.00000 -0.00362 -0.00321 2.02856 R3 2.63064 -0.00194 0.00000 -0.00937 -0.00937 2.62127 R4 3.79790 0.00388 0.00000 0.04104 0.04069 3.83858 R5 4.89393 -0.00191 0.00000 -0.05836 -0.05830 4.83562 R6 2.62626 -0.00109 0.00000 0.00007 0.00007 2.62633 R7 2.03332 -0.00011 0.00000 -0.00026 -0.00026 2.03306 R8 2.03411 -0.00018 0.00000 -0.00134 -0.00134 2.03277 R9 2.03028 -0.00004 0.00000 0.00009 0.00009 2.03037 R10 2.03382 0.00001 0.00000 -0.00014 -0.00014 2.03368 R11 2.03066 -0.00012 0.00000 -0.00037 -0.00037 2.03028 R12 2.62533 0.00090 0.00000 0.00562 0.00562 2.63095 R13 2.63153 0.00060 0.00000 -0.00833 -0.00833 2.62320 R14 2.03280 -0.00006 0.00000 0.00118 0.00118 2.03398 R15 2.03485 0.00008 0.00000 0.00017 0.00028 2.03513 R16 2.03078 0.00001 0.00000 -0.00099 -0.00099 2.02979 A1 1.98517 0.00065 0.00000 -0.00319 -0.00297 1.98220 A2 2.07614 -0.00086 0.00000 -0.01633 -0.01643 2.05971 A3 1.77151 -0.00166 0.00000 0.00484 0.00452 1.77603 A4 2.06128 -0.00048 0.00000 0.02768 0.02756 2.08884 A5 1.69389 -0.00013 0.00000 -0.02090 -0.02136 1.67252 A6 1.77839 0.00289 0.00000 0.00239 0.00316 1.78155 A7 1.25649 0.00002 0.00000 0.04728 0.04712 1.30361 A8 2.10081 -0.00003 0.00000 0.00553 0.00546 2.10627 A9 2.06327 -0.00006 0.00000 -0.01260 -0.01266 2.05061 A10 2.06288 0.00031 0.00000 -0.00017 -0.00026 2.06262 A11 2.07461 0.00018 0.00000 -0.00136 -0.00149 2.07311 A12 2.07617 -0.00065 0.00000 -0.01449 -0.01463 2.06154 A13 1.98450 0.00016 0.00000 0.00067 0.00051 1.98501 A14 1.98161 0.00044 0.00000 0.00730 0.00727 1.98888 A15 2.08044 -0.00116 0.00000 -0.01482 -0.01485 2.06560 A16 2.07195 0.00011 0.00000 0.00092 0.00089 2.07284 A17 2.09435 0.00472 0.00000 0.03091 0.03075 2.12510 A18 2.06801 -0.00198 0.00000 -0.01331 -0.01349 2.05452 A19 2.06527 -0.00207 0.00000 -0.00783 -0.00798 2.05729 A20 1.76968 0.00630 0.00000 0.01870 0.01837 1.78804 A21 1.79032 -0.00319 0.00000 0.00288 0.00261 1.79293 A22 1.69882 -0.00097 0.00000 -0.03479 -0.03421 1.66461 A23 2.07078 -0.00183 0.00000 -0.02176 -0.02145 2.04933 A24 2.06525 -0.00055 0.00000 0.01819 0.01827 2.08352 A25 1.97807 0.00095 0.00000 0.01133 0.01113 1.98920 A26 1.17688 0.00272 0.00000 0.02577 0.02520 1.20209 D1 1.47722 -0.00219 0.00000 0.01752 0.01788 1.49510 D2 -2.24806 -0.00360 0.00000 0.02467 0.02528 -2.22278 D3 -0.37100 -0.00043 0.00000 0.02321 0.02395 -0.34705 D4 -3.12632 -0.00118 0.00000 0.02974 0.02974 -3.09658 D5 -0.34490 -0.00044 0.00000 0.00730 0.00736 -0.33754 D6 0.62974 -0.00021 0.00000 0.01673 0.01658 0.64632 D7 -2.87202 0.00053 0.00000 -0.00571 -0.00579 -2.87782 D8 -1.19861 -0.00165 0.00000 0.03021 0.03026 -1.16835 D9 1.58281 -0.00091 0.00000 0.00777 0.00788 1.59069 D10 3.12455 0.00045 0.00000 -0.06619 -0.06615 3.05840 D11 -1.01020 -0.00027 0.00000 -0.08146 -0.08130 -1.09150 D12 1.01387 -0.00038 0.00000 -0.07960 -0.07939 0.93448 D13 -1.13317 0.00070 0.00000 -0.07438 -0.07429 -1.20746 D14 1.01527 -0.00002 0.00000 -0.08965 -0.08944 0.92583 D15 3.03934 -0.00013 0.00000 -0.08779 -0.08753 2.95181 D16 0.97411 0.00093 0.00000 -0.05115 -0.05116 0.92295 D17 3.12255 0.00020 0.00000 -0.06642 -0.06631 3.05623 D18 -1.13656 0.00010 0.00000 -0.06456 -0.06441 -1.20097 D19 0.81430 0.00104 0.00000 -0.06045 -0.06080 0.75350 D20 3.09845 0.00038 0.00000 0.00675 0.00668 3.10513 D21 -0.63548 -0.00013 0.00000 -0.02050 -0.02050 -0.65598 D22 0.31695 -0.00028 0.00000 0.03170 0.03170 0.34865 D23 2.86620 -0.00080 0.00000 0.00445 0.00452 2.87072 D24 3.09755 0.00171 0.00000 0.01693 0.01689 3.11444 D25 0.31351 0.00010 0.00000 -0.01159 -0.01158 0.30193 D26 -0.63965 0.00073 0.00000 0.00749 0.00747 -0.63217 D27 2.85950 -0.00088 0.00000 -0.02103 -0.02100 2.83850 D28 -1.19693 -0.00268 0.00000 0.01788 0.01740 -1.17953 D29 -3.13946 -0.00220 0.00000 0.01127 0.01156 -3.12790 D30 0.63339 -0.00018 0.00000 -0.00567 -0.00558 0.62782 D31 1.58766 -0.00106 0.00000 0.04523 0.04482 1.63248 D32 -0.35487 -0.00058 0.00000 0.03862 0.03897 -0.31589 D33 -2.86520 0.00145 0.00000 0.02168 0.02184 -2.84336 D34 -0.38882 0.00011 0.00000 0.02197 0.02320 -0.36562 D35 1.54228 0.00487 0.00000 0.03711 0.03771 1.57999 D36 -2.20066 0.00248 0.00000 0.05638 0.05723 -2.14343 Item Value Threshold Converged? Maximum Force 0.006297 0.000450 NO RMS Force 0.001643 0.000300 NO Maximum Displacement 0.117920 0.001800 NO RMS Displacement 0.035835 0.001200 NO Predicted change in Energy=-3.434232D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.121680 -4.197692 -0.115458 2 1 0 3.181335 -3.678211 -0.048928 3 1 0 4.072848 -5.217863 0.215000 4 6 0 5.284678 -3.467349 0.079819 5 6 0 6.530406 -4.070547 -0.046049 6 1 0 7.412637 -3.467821 0.078498 7 1 0 6.642516 -5.079259 0.306550 8 1 0 5.224274 -2.398756 -0.029313 9 6 0 6.639854 -4.457094 -2.034748 10 1 0 7.586785 -4.961754 -2.117169 11 1 0 6.659595 -3.435579 -2.367028 12 6 0 5.476725 -5.199502 -2.219936 13 6 0 4.217742 -4.627558 -2.098417 14 1 0 3.365315 -5.269509 -2.243599 15 1 0 4.064110 -3.616874 -2.428030 16 1 0 5.551080 -6.271228 -2.153786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076353 0.000000 3 H 1.073469 1.798606 0.000000 4 C 1.387119 2.117803 2.133332 0.000000 5 C 2.413077 3.371975 2.724715 1.389795 0.000000 6 H 3.376496 4.238445 3.772992 2.127959 1.075697 7 H 2.703676 3.750877 2.575032 2.119761 1.074427 8 H 2.111707 2.410600 3.054969 1.075848 2.121591 9 C 3.176816 4.063434 3.497092 2.699535 2.028872 10 H 4.074014 5.033200 4.225205 3.515637 2.489925 11 H 3.477268 4.186974 4.066284 2.806860 2.409734 12 C 2.696034 3.506626 2.810716 2.885500 2.666565 13 C 2.031290 2.485117 2.391935 2.688707 3.141797 14 H 2.499973 2.717105 2.558902 3.511411 4.035410 15 H 2.385090 2.538343 3.090121 2.793108 3.458652 16 H 3.239987 4.095102 2.984275 3.594676 3.200723 6 7 8 9 10 6 H 0.000000 7 H 1.800507 0.000000 8 H 2.437920 3.051117 0.000000 9 C 2.457979 2.422556 3.203497 0.000000 10 H 2.661413 2.603818 4.063196 1.076176 0.000000 11 H 2.559044 3.138470 2.932586 1.074380 1.803142 12 C 3.468324 2.785078 3.564652 1.392240 2.125897 13 C 4.036248 3.444914 3.203413 2.428937 3.385630 14 H 5.001902 4.156862 4.074311 3.380272 4.234561 15 H 4.185395 4.032949 2.929784 2.737717 3.783461 16 H 4.038264 2.943684 4.429021 2.119122 2.420776 11 12 13 14 15 11 H 0.000000 12 C 2.128906 0.000000 13 C 2.730497 1.388137 0.000000 14 H 3.772376 2.112703 1.076945 0.000000 15 H 2.602525 2.131548 1.074118 1.803755 0.000000 16 H 3.052078 1.076337 2.117193 2.406050 3.054813 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.151086 -1.064061 -0.242980 2 1 0 1.614371 -1.910212 0.234442 3 1 0 1.018138 -1.187739 -1.300980 4 6 0 1.407964 0.197133 0.274225 5 6 0 0.797080 1.322803 -0.265420 6 1 0 0.991842 2.281925 0.180981 7 1 0 0.657206 1.361707 -1.329993 8 1 0 1.778377 0.254343 1.282675 9 6 0 -1.145980 1.071602 0.261590 10 1 0 -1.618278 1.923579 -0.195823 11 1 0 -1.008400 1.166660 1.322875 12 6 0 -1.399057 -0.189653 -0.270877 13 6 0 -0.802741 -1.332891 0.243262 14 1 0 -1.038248 -2.270926 -0.230485 15 1 0 -0.633624 -1.408648 1.301274 16 1 0 -1.811499 -0.240288 -1.263766 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5788139 3.9976911 2.4499922 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2161311872 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.15D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991756 0.001773 0.001346 -0.128124 Ang= 14.72 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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 canonical form, NReq=4724608. 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(RHF) = -231.618705123 A.U. after 13 cycles NFock= 13 Conv=0.70D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001946165 -0.000889171 0.002362277 2 1 -0.000775787 -0.001071714 -0.001914887 3 1 0.001161133 -0.000483536 0.000406218 4 6 0.000312951 0.000712721 -0.005286061 5 6 0.002305527 0.000233913 0.001232402 6 1 0.000429623 0.000028366 0.000021207 7 1 0.000934589 -0.000797348 -0.002156466 8 1 0.000673730 0.000417772 0.001052746 9 6 -0.005262329 -0.000654934 0.002154243 10 1 0.000334512 0.000685057 0.001593715 11 1 0.000131634 0.000415168 0.001422289 12 6 0.001645446 -0.000573819 -0.000687430 13 6 0.001131590 -0.000004367 -0.003388354 14 1 -0.001342323 0.001888817 0.002699592 15 1 0.000451639 -0.000083797 -0.000238620 16 1 -0.000185770 0.000176871 0.000727129 ------------------------------------------------------------------- Cartesian Forces: Max 0.005286061 RMS 0.001637632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009388879 RMS 0.002702728 Search for a saddle point. Step number 9 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13413 -0.00394 0.01102 0.01616 0.01969 Eigenvalues --- 0.02539 0.02922 0.03089 0.03841 0.04506 Eigenvalues --- 0.04711 0.05726 0.06373 0.07148 0.07642 Eigenvalues --- 0.09071 0.10526 0.12197 0.12404 0.13426 Eigenvalues --- 0.13740 0.15200 0.15764 0.16651 0.20058 Eigenvalues --- 0.28240 0.32486 0.34159 0.36407 0.38324 Eigenvalues --- 0.39419 0.39568 0.39633 0.39988 0.40331 Eigenvalues --- 0.40410 0.40491 0.42137 0.48963 0.54015 Eigenvalues --- 0.65565 1.43715 Eigenvectors required to have negative eigenvalues: R4 D29 D26 D28 R13 1 0.44215 0.27719 -0.21902 0.21715 -0.21542 R6 D2 D21 R5 R3 1 0.20870 0.20402 -0.18821 0.18175 -0.17830 RFO step: Lambda0=3.142347831D-04 Lambda=-4.01996718D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11402465 RMS(Int)= 0.00860365 Iteration 2 RMS(Cart)= 0.00890245 RMS(Int)= 0.00178929 Iteration 3 RMS(Cart)= 0.00007176 RMS(Int)= 0.00178775 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00178775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03401 0.00004 0.00000 0.00328 0.00328 2.03730 R2 2.02856 -0.00122 0.00000 0.01516 0.01673 2.04529 R3 2.62127 0.00349 0.00000 0.02720 0.02720 2.64847 R4 3.83858 -0.00528 0.00000 -0.06555 -0.06614 3.77244 R5 4.83562 0.00116 0.00000 0.00865 0.00821 4.84383 R6 2.62633 0.00360 0.00000 -0.02531 -0.02531 2.60102 R7 2.03306 0.00027 0.00000 0.00214 0.00214 2.03520 R8 2.03277 0.00037 0.00000 0.00323 0.00323 2.03600 R9 2.03037 0.00014 0.00000 -0.00473 -0.00473 2.02564 R10 2.03368 -0.00015 0.00000 0.00097 0.00097 2.03464 R11 2.03028 -0.00004 0.00000 -0.00315 -0.00315 2.02713 R12 2.63095 -0.00308 0.00000 -0.03262 -0.03262 2.59833 R13 2.62320 -0.00350 0.00000 0.02304 0.02304 2.64624 R14 2.03398 -0.00014 0.00000 -0.00325 -0.00325 2.03073 R15 2.03513 -0.00038 0.00000 -0.01036 -0.00978 2.02536 R16 2.02979 -0.00007 0.00000 0.00307 0.00307 2.03286 A1 1.98220 -0.00100 0.00000 -0.06189 -0.05998 1.92222 A2 2.05971 0.00172 0.00000 0.00453 0.00519 2.06490 A3 1.77603 0.00071 0.00000 -0.06966 -0.06965 1.70638 A4 2.08884 0.00101 0.00000 0.02905 0.02523 2.11407 A5 1.67252 0.00102 0.00000 0.07084 0.06740 1.73992 A6 1.78155 -0.00459 0.00000 0.04469 0.04436 1.82592 A7 1.30361 -0.00105 0.00000 -0.01407 -0.01590 1.28772 A8 2.10627 0.00168 0.00000 0.02929 0.02929 2.13556 A9 2.05061 0.00050 0.00000 0.01224 0.01229 2.06290 A10 2.06262 -0.00210 0.00000 -0.03995 -0.03999 2.02262 A11 2.07311 -0.00019 0.00000 0.01962 0.01476 2.08787 A12 2.06154 0.00238 0.00000 0.08557 0.08074 2.14228 A13 1.98501 -0.00077 0.00000 -0.01211 -0.01745 1.96756 A14 1.98888 -0.00063 0.00000 -0.01417 -0.01723 1.97165 A15 2.06560 0.00161 0.00000 0.02870 0.02594 2.09154 A16 2.07284 0.00073 0.00000 0.05308 0.05034 2.12318 A17 2.12510 -0.00855 0.00000 -0.02351 -0.02350 2.10160 A18 2.05452 0.00343 0.00000 0.00894 0.00895 2.06346 A19 2.05729 0.00389 0.00000 0.01378 0.01378 2.07108 A20 1.78804 -0.00939 0.00000 0.04223 0.03936 1.82741 A21 1.79293 0.00235 0.00000 0.02971 0.02770 1.82064 A22 1.66461 0.00105 0.00000 -0.00612 -0.00352 1.66110 A23 2.04933 0.00416 0.00000 0.02333 0.02213 2.07146 A24 2.08352 0.00080 0.00000 -0.00581 -0.00648 2.07704 A25 1.98920 -0.00133 0.00000 -0.05897 -0.05905 1.93015 A26 1.20209 -0.00230 0.00000 0.03136 0.02820 1.23028 D1 1.49510 0.00110 0.00000 -0.00735 -0.00677 1.48833 D2 -2.22278 0.00456 0.00000 -0.05568 -0.05459 -2.27737 D3 -0.34705 0.00004 0.00000 0.05026 0.05438 -0.29266 D4 -3.09658 0.00285 0.00000 0.09610 0.09598 -3.00060 D5 -0.33754 0.00260 0.00000 0.09173 0.09177 -0.24577 D6 0.64632 0.00012 0.00000 0.16730 0.16749 0.81382 D7 -2.87782 -0.00013 0.00000 0.16294 0.16328 -2.71454 D8 -1.16835 0.00147 0.00000 0.04266 0.04235 -1.12600 D9 1.59069 0.00123 0.00000 0.03830 0.03814 1.62883 D10 3.05840 -0.00036 0.00000 -0.16701 -0.16676 2.89163 D11 -1.09150 0.00136 0.00000 -0.11218 -0.11161 -1.20311 D12 0.93448 0.00078 0.00000 -0.16937 -0.16885 0.76563 D13 -1.20746 -0.00097 0.00000 -0.22660 -0.22809 -1.43555 D14 0.92583 0.00075 0.00000 -0.17177 -0.17294 0.75289 D15 2.95181 0.00017 0.00000 -0.22896 -0.23018 2.72163 D16 0.92295 -0.00075 0.00000 -0.16220 -0.16097 0.76197 D17 3.05623 0.00096 0.00000 -0.10737 -0.10582 2.95041 D18 -1.20097 0.00038 0.00000 -0.16456 -0.16306 -1.36403 D19 0.75350 -0.00048 0.00000 -0.15976 -0.15673 0.59676 D20 3.10513 -0.00002 0.00000 -0.00125 -0.00232 3.10281 D21 -0.65598 0.00212 0.00000 0.15228 0.15311 -0.50287 D22 0.34865 -0.00033 0.00000 -0.00811 -0.00894 0.33971 D23 2.87072 0.00180 0.00000 0.14542 0.14649 3.01721 D24 3.11444 -0.00312 0.00000 -0.05352 -0.05409 3.06035 D25 0.30193 0.00029 0.00000 -0.05366 -0.05424 0.24769 D26 -0.63217 -0.00035 0.00000 0.05953 0.06012 -0.57205 D27 2.83850 0.00306 0.00000 0.05940 0.05997 2.89847 D28 -1.17953 0.00483 0.00000 0.12434 0.12361 -1.05592 D29 -3.12790 0.00620 0.00000 0.05077 0.05119 -3.07671 D30 0.62782 0.00045 0.00000 0.14156 0.14189 0.76971 D31 1.63248 0.00133 0.00000 0.12359 0.12285 1.75533 D32 -0.31589 0.00270 0.00000 0.05003 0.05044 -0.26546 D33 -2.84336 -0.00306 0.00000 0.14082 0.14113 -2.70223 D34 -0.36562 -0.00019 0.00000 0.05470 0.05891 -0.30671 D35 1.57999 -0.00820 0.00000 0.13550 0.13769 1.71768 D36 -2.14343 -0.00214 0.00000 0.06590 0.06938 -2.07405 Item Value Threshold Converged? Maximum Force 0.009389 0.000450 NO RMS Force 0.002703 0.000300 NO Maximum Displacement 0.297482 0.001800 NO RMS Displacement 0.113705 0.001200 NO Predicted change in Energy=-1.981322D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.123748 -4.147101 -0.151087 2 1 0 3.221683 -3.559304 -0.206348 3 1 0 3.917324 -5.103798 0.311018 4 6 0 5.337628 -3.482469 0.070265 5 6 0 6.553133 -4.123776 -0.005577 6 1 0 7.461437 -3.562218 0.137381 7 1 0 6.672750 -5.166923 0.210199 8 1 0 5.361865 -2.412791 -0.052597 9 6 0 6.586464 -4.398501 -2.029175 10 1 0 7.578960 -4.811120 -2.092044 11 1 0 6.556360 -3.346810 -2.238343 12 6 0 5.494709 -5.207468 -2.239428 13 6 0 4.198179 -4.707762 -2.065581 14 1 0 3.369231 -5.377779 -2.177909 15 1 0 3.956051 -3.736861 -2.460477 16 1 0 5.642058 -6.271914 -2.232890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078091 0.000000 3 H 1.082322 1.771170 0.000000 4 C 1.401513 2.135332 2.168856 0.000000 5 C 2.433850 3.384892 2.829870 1.376401 0.000000 6 H 3.400804 4.253666 3.868767 2.126365 1.077405 7 H 2.769111 3.829858 2.757993 2.153954 1.071925 8 H 2.133181 2.432799 3.075781 1.076983 2.085377 9 C 3.107311 3.917742 3.619151 2.608899 2.042433 10 H 4.018298 4.910066 4.389527 3.385921 2.424481 11 H 3.303740 3.910784 4.068263 2.614074 2.364093 12 C 2.713868 3.466483 3.000611 2.887037 2.699027 13 C 1.996288 2.393585 2.425685 2.713214 3.182839 14 H 2.488347 2.686200 2.563245 3.538513 4.053243 15 H 2.351531 2.377376 3.090502 2.894499 3.594589 16 H 3.339760 4.162131 3.287959 3.630180 3.225753 6 7 8 9 10 6 H 0.000000 7 H 1.789527 0.000000 8 H 2.401141 3.061490 0.000000 9 C 2.481715 2.369116 3.057702 0.000000 10 H 2.558105 2.499626 3.850562 1.076687 0.000000 11 H 2.551398 3.053148 2.660206 1.072712 1.792015 12 C 3.496297 2.718474 3.551070 1.374978 2.126715 13 C 4.100508 3.393155 3.266980 2.408500 3.382464 14 H 5.040137 4.081759 4.156765 3.366259 4.248564 15 H 4.366588 4.069157 3.086641 2.746427 3.796741 16 H 4.033705 2.872632 4.441285 2.107862 2.430092 11 12 13 14 15 11 H 0.000000 12 C 2.142231 0.000000 13 C 2.728196 1.400328 0.000000 14 H 3.779720 2.133178 1.071772 0.000000 15 H 2.638766 2.139864 1.075741 1.765451 0.000000 16 H 3.064672 1.074616 2.135263 2.442998 3.053016 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.470819 -1.486499 -0.186371 2 1 0 0.399734 -2.388181 0.400311 3 1 0 0.378441 -1.718907 -1.239403 4 6 0 1.326391 -0.469608 0.258790 5 6 0 1.361200 0.774091 -0.329835 6 1 0 2.010325 1.534967 0.070797 7 1 0 1.124858 0.933274 -1.363192 8 1 0 1.697569 -0.522557 1.268401 9 6 0 -0.455888 1.434318 0.328822 10 1 0 -0.379757 2.438451 -0.052197 11 1 0 -0.182331 1.357252 1.363201 12 6 0 -1.327072 0.545230 -0.255238 13 6 0 -1.366306 -0.789555 0.166340 14 1 0 -2.012226 -1.472784 -0.348132 15 1 0 -1.350858 -1.004360 1.220303 16 1 0 -1.740621 0.794987 -1.215132 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5796756 4.0216503 2.4556847 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4827891203 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.967533 -0.002740 -0.002994 0.252711 Ang= -29.28 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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 canonical form, NReq=4724610. 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(RHF) = -231.614868312 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.012160222 -0.009588558 -0.009822557 2 1 0.002307566 0.003530147 0.003923849 3 1 0.008701657 0.001578193 -0.004081841 4 6 0.002599535 -0.000816514 0.002112174 5 6 -0.000795288 0.000193010 0.007275734 6 1 -0.001687785 0.001335770 -0.002233957 7 1 -0.005167105 -0.000356795 0.004557394 8 1 -0.002785880 -0.000186010 0.001255398 9 6 0.010800446 -0.001759165 -0.010798670 10 1 -0.000803523 -0.001327571 -0.003140112 11 1 -0.002941014 -0.001050038 -0.003003764 12 6 0.003073164 0.001223057 0.002035398 13 6 -0.003177361 0.011208484 0.006708464 14 1 -0.001791097 -0.005050964 0.002543922 15 1 0.004199147 0.001694962 0.000247003 16 1 -0.000372241 -0.000628008 0.002421563 ------------------------------------------------------------------- Cartesian Forces: Max 0.012160222 RMS 0.004834334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025601772 RMS 0.007526537 Search for a saddle point. Step number 10 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14548 0.00004 0.01475 0.01620 0.01970 Eigenvalues --- 0.02569 0.02943 0.03167 0.03933 0.04515 Eigenvalues --- 0.04888 0.05705 0.06518 0.07089 0.07830 Eigenvalues --- 0.09091 0.10448 0.12248 0.12525 0.13488 Eigenvalues --- 0.13854 0.15222 0.15910 0.16859 0.20175 Eigenvalues --- 0.28381 0.32550 0.34183 0.36314 0.38308 Eigenvalues --- 0.39428 0.39568 0.39631 0.39991 0.40335 Eigenvalues --- 0.40409 0.40490 0.42123 0.48965 0.54016 Eigenvalues --- 0.66194 1.43557 Eigenvectors required to have negative eigenvalues: R4 D29 D26 D21 R13 1 0.43201 0.25146 -0.22696 -0.22694 -0.21691 R6 D2 D23 D25 R5 1 0.21130 0.20719 -0.18478 0.18012 0.17855 RFO step: Lambda0=4.928855079D-03 Lambda=-1.03087542D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05146469 RMS(Int)= 0.00235055 Iteration 2 RMS(Cart)= 0.00303825 RMS(Int)= 0.00086157 Iteration 3 RMS(Cart)= 0.00000538 RMS(Int)= 0.00086156 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00086156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03730 -0.00021 0.00000 -0.00299 -0.00299 2.03431 R2 2.04529 -0.00066 0.00000 -0.01720 -0.01655 2.02874 R3 2.64847 -0.00466 0.00000 -0.02594 -0.02594 2.62253 R4 3.77244 0.01000 0.00000 0.08019 0.08052 3.85296 R5 4.84383 -0.00869 0.00000 -0.09565 -0.09611 4.74773 R6 2.60102 -0.00783 0.00000 0.02465 0.02465 2.62567 R7 2.03520 -0.00039 0.00000 -0.00130 -0.00130 2.03390 R8 2.03600 -0.00102 0.00000 -0.00337 -0.00337 2.03263 R9 2.02564 0.00069 0.00000 0.00435 0.00435 2.03000 R10 2.03464 -0.00005 0.00000 -0.00198 -0.00198 2.03266 R11 2.02713 -0.00036 0.00000 0.00197 0.00197 2.02910 R12 2.59833 0.00058 0.00000 0.02281 0.02281 2.62114 R13 2.64624 0.01185 0.00000 -0.02206 -0.02206 2.62418 R14 2.03073 0.00059 0.00000 0.00296 0.00296 2.03369 R15 2.02536 0.00597 0.00000 0.01315 0.01292 2.03827 R16 2.03286 0.00049 0.00000 -0.00246 -0.00246 2.03040 A1 1.92222 0.00660 0.00000 0.05116 0.05188 1.97410 A2 2.06490 -0.00322 0.00000 -0.00230 -0.00217 2.06273 A3 1.70638 -0.00358 0.00000 0.04016 0.04127 1.74764 A4 2.11407 -0.01024 0.00000 -0.02210 -0.02393 2.09014 A5 1.73992 -0.00003 0.00000 -0.05919 -0.05981 1.68012 A6 1.82592 0.01421 0.00000 -0.01699 -0.01913 1.80679 A7 1.28772 0.00147 0.00000 0.04673 0.04655 1.33427 A8 2.13556 -0.00235 0.00000 -0.01802 -0.01808 2.11748 A9 2.06290 -0.00247 0.00000 -0.00335 -0.00344 2.05946 A10 2.02262 0.00614 0.00000 0.02902 0.02900 2.05162 A11 2.08787 0.00107 0.00000 -0.00682 -0.00902 2.07885 A12 2.14228 -0.00757 0.00000 -0.06239 -0.06458 2.07769 A13 1.96756 0.00498 0.00000 0.02460 0.02204 1.98960 A14 1.97165 0.00335 0.00000 0.01711 0.01540 1.98705 A15 2.09154 -0.00138 0.00000 -0.01156 -0.01301 2.07853 A16 2.12318 -0.00467 0.00000 -0.04427 -0.04572 2.07746 A17 2.10160 0.02099 0.00000 0.02281 0.02276 2.12436 A18 2.06346 -0.00706 0.00000 -0.00874 -0.00880 2.05467 A19 2.07108 -0.01095 0.00000 -0.02041 -0.02045 2.05063 A20 1.82741 0.02560 0.00000 -0.01515 -0.01712 1.81029 A21 1.82064 -0.01135 0.00000 -0.04830 -0.04839 1.77224 A22 1.66110 -0.00047 0.00000 -0.00525 -0.00394 1.65716 A23 2.07146 -0.01087 0.00000 -0.01859 -0.02055 2.05092 A24 2.07704 -0.00437 0.00000 0.01258 0.01214 2.08918 A25 1.93015 0.00553 0.00000 0.05451 0.05429 1.98444 A26 1.23028 0.00789 0.00000 0.02456 0.02375 1.25403 D1 1.48833 -0.00482 0.00000 0.00917 0.00802 1.49635 D2 -2.27737 -0.01570 0.00000 0.05137 0.05032 -2.22705 D3 -0.29266 -0.00256 0.00000 -0.02337 -0.02338 -0.31604 D4 -3.00060 -0.01142 0.00000 -0.04304 -0.04314 -3.04374 D5 -0.24577 -0.00614 0.00000 -0.01377 -0.01397 -0.25974 D6 0.81382 -0.00269 0.00000 -0.10567 -0.10527 0.70855 D7 -2.71454 0.00258 0.00000 -0.07640 -0.07610 -2.79063 D8 -1.12600 -0.00803 0.00000 -0.00609 -0.00624 -1.13224 D9 1.62883 -0.00275 0.00000 0.02318 0.02293 1.65176 D10 2.89163 0.00062 0.00000 0.05263 0.05248 2.94412 D11 -1.20311 -0.00478 0.00000 -0.00059 -0.00049 -1.20360 D12 0.76563 -0.00144 0.00000 0.04519 0.04545 0.81108 D13 -1.43555 0.00660 0.00000 0.10250 0.10148 -1.33407 D14 0.75289 0.00120 0.00000 0.04929 0.04851 0.80140 D15 2.72163 0.00454 0.00000 0.09507 0.09446 2.81609 D16 0.76197 0.00092 0.00000 0.04485 0.04510 0.80707 D17 2.95041 -0.00449 0.00000 -0.00836 -0.00788 2.94253 D18 -1.36403 -0.00114 0.00000 0.03741 0.03807 -1.32596 D19 0.59676 0.00367 0.00000 0.06369 0.06511 0.66187 D20 3.10281 0.00050 0.00000 0.02474 0.02425 3.12706 D21 -0.50287 -0.00205 0.00000 -0.08289 -0.08223 -0.58510 D22 0.33971 -0.00294 0.00000 0.00248 0.00182 0.34153 D23 3.01721 -0.00549 0.00000 -0.10516 -0.10466 2.91255 D24 3.06035 0.00703 0.00000 0.04121 0.04079 3.10114 D25 0.24769 -0.00090 0.00000 0.06666 0.06630 0.31398 D26 -0.57205 0.00154 0.00000 -0.04598 -0.04562 -0.61767 D27 2.89847 -0.00639 0.00000 -0.02053 -0.02012 2.87835 D28 -1.05592 -0.01697 0.00000 -0.04441 -0.04431 -1.10023 D29 -3.07671 -0.01534 0.00000 0.03831 0.03808 -3.03863 D30 0.76971 -0.00293 0.00000 -0.05529 -0.05523 0.71448 D31 1.75533 -0.00824 0.00000 -0.06776 -0.06762 1.68771 D32 -0.26546 -0.00662 0.00000 0.01495 0.01477 -0.25069 D33 -2.70223 0.00579 0.00000 -0.07864 -0.07854 -2.78076 D34 -0.30671 0.00001 0.00000 -0.02070 -0.02017 -0.32688 D35 1.71768 0.01812 0.00000 -0.08552 -0.08471 1.63297 D36 -2.07405 0.00360 0.00000 -0.01212 -0.01050 -2.08455 Item Value Threshold Converged? Maximum Force 0.025602 0.000450 NO RMS Force 0.007527 0.000300 NO Maximum Displacement 0.175662 0.001800 NO RMS Displacement 0.051196 0.001200 NO Predicted change in Energy=-3.240113D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.120742 -4.149750 -0.130171 2 1 0 3.206180 -3.581906 -0.129127 3 1 0 3.999364 -5.144705 0.254373 4 6 0 5.313574 -3.471658 0.077899 5 6 0 6.539241 -4.118081 -0.024271 6 1 0 7.442398 -3.554892 0.130942 7 1 0 6.611267 -5.148865 0.269430 8 1 0 5.307409 -2.399146 -0.012036 9 6 0 6.619377 -4.408310 -2.041710 10 1 0 7.592612 -4.858185 -2.127860 11 1 0 6.591677 -3.374716 -2.331299 12 6 0 5.493451 -5.193511 -2.240848 13 6 0 4.211008 -4.680765 -2.096636 14 1 0 3.386644 -5.372296 -2.171503 15 1 0 3.985600 -3.698213 -2.468397 16 1 0 5.611039 -6.261596 -2.181381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076508 0.000000 3 H 1.073565 1.794032 0.000000 4 C 1.387786 2.120406 2.134801 0.000000 5 C 2.421024 3.377539 2.753647 1.389446 0.000000 6 H 3.384588 4.244279 3.794367 2.131111 1.075624 7 H 2.713048 3.769459 2.611949 2.129252 1.074227 8 H 2.118194 2.414082 3.052875 1.076294 2.114781 9 C 3.156583 3.998853 3.560722 2.659921 2.039783 10 H 4.067742 4.986442 4.320712 3.461480 2.466259 11 H 3.398701 4.044018 4.066773 2.728953 2.424401 12 C 2.725569 3.505459 2.908746 2.893738 2.676460 13 C 2.038899 2.467440 2.405675 2.721432 3.167330 14 H 2.490091 2.722014 2.512388 3.519274 4.015286 15 H 2.385257 2.468442 3.083181 2.880706 3.559652 16 H 3.299749 4.144373 3.126953 3.602302 3.179518 6 7 8 9 10 6 H 0.000000 7 H 1.802973 0.000000 8 H 2.431947 3.056178 0.000000 9 C 2.475096 2.426902 3.142860 0.000000 10 H 2.612149 2.606633 3.968089 1.075637 0.000000 11 H 2.611287 3.148299 2.824900 1.073753 1.801094 12 C 3.479778 2.748272 3.579202 1.387050 2.128776 13 C 4.083084 3.402739 3.279243 2.424354 3.386399 14 H 5.005332 4.050464 4.146354 3.375896 4.237496 15 H 4.327419 4.061307 3.077087 2.760993 3.804213 16 H 4.003368 2.871428 4.440356 2.114456 2.428798 11 12 13 14 15 11 H 0.000000 12 C 2.126570 0.000000 13 C 2.725512 1.388656 0.000000 14 H 3.779960 2.115516 1.078608 0.000000 15 H 2.629655 2.135722 1.074441 1.802622 0.000000 16 H 3.052573 1.076182 2.113361 2.395597 3.048829 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.947241 -1.258064 -0.194751 2 1 0 1.208804 -2.147426 0.352505 3 1 0 0.856639 -1.424906 -1.251395 4 6 0 1.417896 -0.038884 0.272189 5 6 0 1.027229 1.158692 -0.314115 6 1 0 1.403378 2.083950 0.085105 7 1 0 0.836968 1.184227 -1.371051 8 1 0 1.808712 0.001615 1.274203 9 6 0 -0.913182 1.241693 0.309285 10 1 0 -1.200021 2.195379 -0.097167 11 1 0 -0.718526 1.260531 1.365078 12 6 0 -1.423708 0.084697 -0.260477 13 6 0 -1.053371 -1.175652 0.189788 14 1 0 -1.414730 -2.028305 -0.363203 15 1 0 -0.952578 -1.355896 1.244195 16 1 0 -1.841280 0.155938 -1.249783 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5715364 3.9777824 2.4414249 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.9703134230 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.15D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986617 0.001976 0.002873 -0.163016 Ang= 18.77 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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 canonical form, NReq=4724636. 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(RHF) = -231.617815135 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.003187618 -0.002045254 -0.000319030 2 1 -0.000061110 -0.000246994 0.000631308 3 1 0.002230788 -0.001642562 -0.001447841 4 6 0.002326558 0.000917322 -0.001614844 5 6 -0.002686366 0.001653366 -0.001018161 6 1 0.000128486 0.000193602 -0.000631769 7 1 0.000155560 -0.000122594 -0.000957239 8 1 -0.000100767 -0.000109737 -0.000328271 9 6 0.000853214 -0.000444707 0.000104923 10 1 0.000084471 -0.000319320 -0.000548223 11 1 0.000163674 0.000676527 0.001453119 12 6 0.000376899 -0.003315888 0.003342660 13 6 -0.002045207 0.001832310 -0.000936114 14 1 0.000062999 0.002464585 0.000196101 15 1 0.001171212 0.000541755 0.000909317 16 1 0.000527207 -0.000032410 0.001164064 ------------------------------------------------------------------- Cartesian Forces: Max 0.003342660 RMS 0.001376737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005545582 RMS 0.001881303 Search for a saddle point. Step number 11 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15259 0.00126 0.01171 0.01631 0.01970 Eigenvalues --- 0.02577 0.02950 0.03139 0.03899 0.04533 Eigenvalues --- 0.04852 0.05776 0.06419 0.07131 0.08023 Eigenvalues --- 0.09334 0.10588 0.12233 0.12569 0.13573 Eigenvalues --- 0.13928 0.15233 0.16013 0.17666 0.20312 Eigenvalues --- 0.28424 0.32810 0.34246 0.36656 0.38377 Eigenvalues --- 0.39435 0.39572 0.39634 0.39999 0.40337 Eigenvalues --- 0.40411 0.40492 0.42190 0.49017 0.54029 Eigenvalues --- 0.66173 1.46216 Eigenvectors required to have negative eigenvalues: R4 D29 D21 D26 D2 1 0.42633 0.25779 -0.22494 -0.21792 0.21457 R13 R6 D23 D25 R12 1 -0.21427 0.20714 -0.18521 0.18268 0.17653 RFO step: Lambda0=2.004410304D-05 Lambda=-4.76952968D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11938811 RMS(Int)= 0.01145582 Iteration 2 RMS(Cart)= 0.02299336 RMS(Int)= 0.00196745 Iteration 3 RMS(Cart)= 0.00021712 RMS(Int)= 0.00196266 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00196266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03431 -0.00008 0.00000 -0.00181 -0.00181 2.03249 R2 2.02874 0.00012 0.00000 0.00593 0.00726 2.03600 R3 2.62253 0.00040 0.00000 0.02028 0.02028 2.64281 R4 3.85296 -0.00540 0.00000 -0.08874 -0.09169 3.76127 R5 4.74773 -0.00043 0.00000 -0.06447 -0.06286 4.68487 R6 2.62567 -0.00273 0.00000 -0.02127 -0.02127 2.60440 R7 2.03390 -0.00008 0.00000 -0.00120 -0.00120 2.03270 R8 2.03263 0.00012 0.00000 0.00186 0.00186 2.03449 R9 2.03000 -0.00013 0.00000 -0.00218 -0.00218 2.02781 R10 2.03266 0.00025 0.00000 0.00188 0.00188 2.03454 R11 2.02910 0.00026 0.00000 0.00078 0.00078 2.02988 R12 2.62114 0.00099 0.00000 -0.00572 -0.00572 2.61542 R13 2.62418 0.00255 0.00000 0.01928 0.01928 2.64346 R14 2.03369 0.00015 0.00000 -0.00048 -0.00048 2.03321 R15 2.03827 -0.00075 0.00000 -0.01784 -0.01742 2.02085 R16 2.03040 -0.00006 0.00000 -0.00086 -0.00086 2.02954 A1 1.97410 -0.00035 0.00000 0.02864 0.02926 2.00337 A2 2.06273 -0.00077 0.00000 -0.00134 -0.00170 2.06103 A3 1.74764 0.00281 0.00000 0.03197 0.03053 1.77817 A4 2.09014 0.00280 0.00000 -0.00934 -0.00940 2.08074 A5 1.68012 0.00021 0.00000 -0.01993 -0.02549 1.65463 A6 1.80679 -0.00555 0.00000 -0.03921 -0.03473 1.77205 A7 1.33427 -0.00088 0.00000 -0.05398 -0.05877 1.27549 A8 2.11748 -0.00038 0.00000 -0.00687 -0.00690 2.11058 A9 2.05946 0.00011 0.00000 -0.00275 -0.00279 2.05667 A10 2.05162 -0.00025 0.00000 0.01441 0.01440 2.06602 A11 2.07885 0.00001 0.00000 0.00284 0.00273 2.08158 A12 2.07769 0.00075 0.00000 0.01614 0.01603 2.09372 A13 1.98960 -0.00002 0.00000 -0.00648 -0.00661 1.98299 A14 1.98705 -0.00007 0.00000 0.00302 0.00291 1.98997 A15 2.07853 -0.00079 0.00000 -0.00625 -0.00634 2.07219 A16 2.07746 0.00134 0.00000 0.01615 0.01606 2.09352 A17 2.12436 0.00132 0.00000 -0.01445 -0.01448 2.10988 A18 2.05467 -0.00155 0.00000 0.00232 0.00229 2.05696 A19 2.05063 0.00007 0.00000 0.01665 0.01663 2.06726 A20 1.81029 -0.00448 0.00000 -0.04487 -0.04487 1.76542 A21 1.77224 0.00197 0.00000 -0.04512 -0.04887 1.72337 A22 1.65716 -0.00022 0.00000 0.05414 0.05727 1.71443 A23 2.05092 0.00030 0.00000 0.03343 0.03274 2.08366 A24 2.08918 0.00218 0.00000 -0.01164 -0.01193 2.07724 A25 1.98444 -0.00075 0.00000 -0.00068 0.00044 1.98488 A26 1.25403 -0.00194 0.00000 -0.02466 -0.03122 1.22281 D1 1.49635 0.00284 0.00000 -0.05109 -0.04957 1.44678 D2 -2.22705 0.00531 0.00000 -0.02078 -0.01792 -2.24497 D3 -0.31604 -0.00030 0.00000 -0.08349 -0.07761 -0.39366 D4 -3.04374 0.00323 0.00000 -0.08476 -0.08464 -3.12838 D5 -0.25974 0.00153 0.00000 -0.06669 -0.06662 -0.32636 D6 0.70855 0.00042 0.00000 -0.12606 -0.12725 0.58131 D7 -2.79063 -0.00128 0.00000 -0.10800 -0.10922 -2.89985 D8 -1.13224 0.00268 0.00000 -0.07203 -0.07090 -1.20314 D9 1.65176 0.00098 0.00000 -0.05396 -0.05287 1.59889 D10 2.94412 0.00178 0.00000 0.20424 0.20406 -3.13501 D11 -1.20360 0.00116 0.00000 0.20444 0.20544 -0.99816 D12 0.81108 0.00070 0.00000 0.20950 0.20999 1.02107 D13 -1.33407 0.00205 0.00000 0.23549 0.23391 -1.10016 D14 0.80140 0.00142 0.00000 0.23569 0.23529 1.03669 D15 2.81609 0.00096 0.00000 0.24076 0.23983 3.05592 D16 0.80707 0.00353 0.00000 0.20726 0.20701 1.01408 D17 2.94253 0.00290 0.00000 0.20746 0.20839 -3.13226 D18 -1.32596 0.00244 0.00000 0.21252 0.21294 -1.11303 D19 0.66187 0.00038 0.00000 0.19580 0.19648 0.85835 D20 3.12706 -0.00140 0.00000 -0.06097 -0.06096 3.06610 D21 -0.58510 -0.00001 0.00000 -0.03935 -0.03928 -0.62438 D22 0.34153 0.00022 0.00000 -0.07562 -0.07568 0.26584 D23 2.91255 0.00161 0.00000 -0.05399 -0.05400 2.85855 D24 3.10114 0.00014 0.00000 0.01894 0.01890 3.12004 D25 0.31398 0.00065 0.00000 0.00103 0.00103 0.31501 D26 -0.61767 0.00103 0.00000 0.04411 0.04411 -0.57356 D27 2.87835 0.00154 0.00000 0.02620 0.02624 2.90459 D28 -1.10023 0.00157 0.00000 -0.15146 -0.15467 -1.25490 D29 -3.03863 0.00196 0.00000 -0.08266 -0.08001 -3.11864 D30 0.71448 -0.00074 0.00000 -0.11928 -0.11877 0.59571 D31 1.68771 0.00075 0.00000 -0.13634 -0.13951 1.54820 D32 -0.25069 0.00114 0.00000 -0.06754 -0.06486 -0.31555 D33 -2.78076 -0.00156 0.00000 -0.10416 -0.10362 -2.88438 D34 -0.32688 -0.00073 0.00000 -0.08647 -0.08084 -0.40772 D35 1.63297 -0.00474 0.00000 -0.15535 -0.15349 1.47948 D36 -2.08455 -0.00122 0.00000 -0.12556 -0.12170 -2.20625 Item Value Threshold Converged? Maximum Force 0.005546 0.000450 NO RMS Force 0.001881 0.000300 NO Maximum Displacement 0.400492 0.001800 NO RMS Displacement 0.129492 0.001200 NO Predicted change in Energy=-4.007785D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.122190 -4.240026 -0.138430 2 1 0 3.164990 -3.758339 -0.045960 3 1 0 4.131955 -5.281819 0.136118 4 6 0 5.270232 -3.468693 0.068668 5 6 0 6.526636 -4.022509 -0.050265 6 1 0 7.392113 -3.389398 0.045648 7 1 0 6.697810 -5.034824 0.261830 8 1 0 5.174958 -2.399136 0.005320 9 6 0 6.639697 -4.503409 -2.035062 10 1 0 7.576857 -5.029330 -2.100410 11 1 0 6.691971 -3.476620 -2.346191 12 6 0 5.464333 -5.215785 -2.198015 13 6 0 4.221021 -4.582776 -2.096582 14 1 0 3.327677 -5.160364 -2.205772 15 1 0 4.123769 -3.568261 -2.435328 16 1 0 5.505373 -6.285304 -2.088161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075548 0.000000 3 H 1.077406 1.813605 0.000000 4 C 1.398515 2.128163 2.141880 0.000000 5 C 2.415874 3.372013 2.712029 1.378190 0.000000 6 H 3.383763 4.244181 3.770686 2.123487 1.076605 7 H 2.725019 3.768947 2.580779 2.127922 1.073073 8 H 2.125526 2.426939 3.068359 1.075660 2.113165 9 C 3.162977 4.072498 3.407156 2.715097 2.045352 10 H 4.050567 5.029985 4.114992 3.530015 2.513910 11 H 3.472863 4.220193 3.996784 2.802312 2.365715 12 C 2.644872 3.470226 2.688451 2.868424 2.676794 13 C 1.990379 2.449480 2.341270 2.651478 3.133237 14 H 2.398370 2.580103 2.479125 3.436328 4.021724 15 H 2.393118 2.581563 3.090095 2.755774 3.415939 16 H 3.146079 4.004189 2.800121 3.555348 3.211891 6 7 8 9 10 6 H 0.000000 7 H 1.798949 0.000000 8 H 2.428585 3.054787 0.000000 9 C 2.477198 2.358281 3.276673 0.000000 10 H 2.707227 2.520503 4.137770 1.076630 0.000000 11 H 2.493733 3.038060 2.998651 1.074165 1.803979 12 C 3.476500 2.757725 3.587748 1.384020 2.122981 13 C 4.008632 3.449773 3.177464 2.420759 3.385418 14 H 4.972409 4.178829 3.990709 3.380858 4.252505 15 H 4.107227 4.006389 2.903208 2.713781 3.764400 16 H 4.061921 2.916859 4.426527 2.112974 2.422533 11 12 13 14 15 11 H 0.000000 12 C 2.133951 0.000000 13 C 2.718728 1.398861 0.000000 14 H 3.764729 2.137388 1.069389 0.000000 15 H 2.571382 2.137233 1.073987 1.794784 0.000000 16 H 3.059951 1.075929 2.132658 2.453911 3.067846 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.157695 -1.018391 -0.282909 2 1 0 1.674203 -1.859359 0.144638 3 1 0 0.946275 -1.105859 -1.335742 4 6 0 1.395297 0.247135 0.262831 5 6 0 0.753201 1.362783 -0.229562 6 1 0 0.902110 2.312542 0.255064 7 1 0 0.548561 1.443478 -1.279846 8 1 0 1.822960 0.296851 1.248568 9 6 0 -1.208528 1.015905 0.233862 10 1 0 -1.715660 1.836333 -0.244519 11 1 0 -1.050238 1.154256 1.287253 12 6 0 -1.375810 -0.259000 -0.278141 13 6 0 -0.718016 -1.353920 0.292184 14 1 0 -0.847940 -2.325282 -0.135799 15 1 0 -0.553302 -1.367785 1.353375 16 1 0 -1.750006 -0.352253 -1.282583 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5818677 4.0532963 2.4743292 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8989371301 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993552 0.000951 -0.003429 -0.113319 Ang= 13.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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 canonical form, NReq=4724636. 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(RHF) = -231.618552808 A.U. after 14 cycles NFock= 14 Conv=0.52D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.003226720 -0.002190325 -0.009068930 2 1 -0.001141996 -0.001696070 0.000266289 3 1 -0.001040575 0.004079080 0.004491397 4 6 0.000115692 -0.000184364 0.000925281 5 6 0.004745200 -0.001655265 0.008438007 6 1 -0.000520113 -0.000103885 -0.000016630 7 1 -0.001048309 0.000169152 0.001927453 8 1 -0.000220472 0.000045797 -0.000224194 9 6 -0.005636777 -0.000727294 -0.008377575 10 1 -0.000037967 0.000994037 0.003434340 11 1 -0.000960006 -0.001231889 -0.002287074 12 6 0.002847951 0.003693875 -0.004852423 13 6 0.003172462 0.002633473 0.010740660 14 1 -0.003209735 -0.003653467 -0.003447610 15 1 0.000780023 -0.000211083 -0.001406037 16 1 -0.001072098 0.000038228 -0.000542953 ------------------------------------------------------------------- Cartesian Forces: Max 0.010740660 RMS 0.003483297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015506862 RMS 0.004535568 Search for a saddle point. Step number 12 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17172 0.00535 0.01447 0.01599 0.01998 Eigenvalues --- 0.02483 0.03049 0.03387 0.03853 0.04445 Eigenvalues --- 0.05015 0.05811 0.06455 0.07290 0.08278 Eigenvalues --- 0.09400 0.10599 0.12234 0.12545 0.13792 Eigenvalues --- 0.14245 0.15279 0.15983 0.17835 0.20401 Eigenvalues --- 0.28476 0.32955 0.34557 0.36794 0.38495 Eigenvalues --- 0.39445 0.39574 0.39639 0.39993 0.40339 Eigenvalues --- 0.40412 0.40496 0.42496 0.49087 0.54304 Eigenvalues --- 0.66701 1.48756 Eigenvectors required to have negative eigenvalues: R4 D29 D2 D21 R6 1 0.43577 0.25635 0.22998 -0.21942 0.21091 D26 R13 R12 D25 R5 1 -0.20835 -0.20230 0.19456 0.19313 0.18337 RFO step: Lambda0=1.226636572D-03 Lambda=-2.36413912D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03683621 RMS(Int)= 0.00066438 Iteration 2 RMS(Cart)= 0.00092645 RMS(Int)= 0.00014289 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00014289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03249 0.00028 0.00000 0.00036 0.00036 2.03286 R2 2.03600 -0.00099 0.00000 -0.00438 -0.00458 2.03142 R3 2.64281 0.00320 0.00000 -0.01451 -0.01451 2.62830 R4 3.76127 0.00677 0.00000 0.05061 0.05057 3.81184 R5 4.68487 0.00000 0.00000 0.14385 0.14399 4.82886 R6 2.60440 0.00264 0.00000 0.01845 0.01845 2.62285 R7 2.03270 0.00008 0.00000 0.00033 0.00033 2.03303 R8 2.03449 -0.00048 0.00000 -0.00132 -0.00132 2.03317 R9 2.02781 0.00023 0.00000 0.00276 0.00276 2.03057 R10 2.03454 -0.00073 0.00000 -0.00123 -0.00123 2.03331 R11 2.02988 -0.00056 0.00000 0.00030 0.00030 2.03018 R12 2.61542 -0.00698 0.00000 0.00680 0.00680 2.62222 R13 2.64346 -0.00466 0.00000 -0.01625 -0.01625 2.62721 R14 2.03321 -0.00013 0.00000 -0.00039 -0.00039 2.03282 R15 2.02085 0.00205 0.00000 0.01205 0.01197 2.03282 R16 2.02954 0.00017 0.00000 0.00028 0.00028 2.02982 A1 2.00337 0.00091 0.00000 -0.00826 -0.00830 1.99507 A2 2.06103 0.00035 0.00000 0.01991 0.01983 2.08086 A3 1.77817 -0.00720 0.00000 -0.01391 -0.01378 1.76439 A4 2.08074 -0.00576 0.00000 -0.01986 -0.01978 2.06096 A5 1.65463 0.00131 0.00000 0.02783 0.02781 1.68244 A6 1.77205 0.01347 0.00000 -0.00017 -0.00005 1.77201 A7 1.27549 -0.00002 0.00000 -0.01265 -0.01305 1.26245 A8 2.11058 0.00383 0.00000 -0.01066 -0.01070 2.09988 A9 2.05667 -0.00252 0.00000 0.00474 0.00469 2.06136 A10 2.06602 0.00024 0.00000 0.00125 0.00121 2.06723 A11 2.08158 0.00034 0.00000 -0.00110 -0.00130 2.08027 A12 2.09372 -0.00227 0.00000 -0.02007 -0.02028 2.07344 A13 1.98299 0.00091 0.00000 0.00439 0.00415 1.98714 A14 1.98997 0.00032 0.00000 -0.00474 -0.00488 1.98508 A15 2.07219 0.00314 0.00000 0.00836 0.00824 2.08043 A16 2.09352 -0.00309 0.00000 -0.01782 -0.01794 2.07558 A17 2.10988 -0.00506 0.00000 -0.01024 -0.01027 2.09961 A18 2.05696 0.00502 0.00000 0.01004 0.01000 2.06696 A19 2.06726 0.00046 0.00000 -0.00356 -0.00358 2.06368 A20 1.76542 0.01111 0.00000 0.00132 0.00151 1.76692 A21 1.72337 -0.00448 0.00000 0.03104 0.03093 1.75430 A22 1.71443 0.00089 0.00000 -0.02719 -0.02733 1.68710 A23 2.08366 -0.00198 0.00000 -0.00434 -0.00464 2.07902 A24 2.07724 -0.00434 0.00000 -0.00071 -0.00083 2.07641 A25 1.98488 0.00201 0.00000 0.00222 0.00261 1.98749 A26 1.22281 0.00375 0.00000 -0.02009 -0.02030 1.20251 D1 1.44678 -0.00758 0.00000 0.01021 0.00996 1.45673 D2 -2.24497 -0.01551 0.00000 0.00189 0.00201 -2.24296 D3 -0.39366 -0.00036 0.00000 0.01362 0.01339 -0.38027 D4 -3.12838 -0.00990 0.00000 0.00353 0.00348 -3.12490 D5 -0.32636 -0.00478 0.00000 -0.01151 -0.01156 -0.33792 D6 0.58131 -0.00180 0.00000 0.02141 0.02137 0.60267 D7 -2.89985 0.00332 0.00000 0.00637 0.00632 -2.89354 D8 -1.20314 -0.00976 0.00000 -0.00511 -0.00500 -1.20814 D9 1.59889 -0.00464 0.00000 -0.02015 -0.02005 1.57884 D10 -3.13501 -0.00115 0.00000 -0.01446 -0.01447 3.13371 D11 -0.99816 -0.00132 0.00000 -0.00839 -0.00832 -1.00648 D12 1.02107 -0.00008 0.00000 -0.00534 -0.00546 1.01561 D13 -1.10016 -0.00126 0.00000 -0.01811 -0.01835 -1.11851 D14 1.03669 -0.00144 0.00000 -0.01205 -0.01220 1.02449 D15 3.05592 -0.00020 0.00000 -0.00899 -0.00934 3.04658 D16 1.01408 -0.00392 0.00000 -0.03085 -0.03085 0.98323 D17 -3.13226 -0.00410 0.00000 -0.02479 -0.02471 3.12622 D18 -1.11303 -0.00286 0.00000 -0.02173 -0.02184 -1.13487 D19 0.85835 0.00020 0.00000 -0.02356 -0.02323 0.83511 D20 3.06610 0.00250 0.00000 0.03309 0.03304 3.09915 D21 -0.62438 0.00072 0.00000 0.00059 0.00066 -0.62372 D22 0.26584 -0.00212 0.00000 0.04756 0.04750 0.31334 D23 2.85855 -0.00390 0.00000 0.01506 0.01511 2.87366 D24 3.12004 -0.00203 0.00000 -0.02168 -0.02175 3.09829 D25 0.31501 -0.00355 0.00000 -0.00865 -0.00865 0.30637 D26 -0.57356 -0.00119 0.00000 -0.05122 -0.05122 -0.62479 D27 2.90459 -0.00272 0.00000 -0.03819 -0.03812 2.86647 D28 -1.25490 -0.00625 0.00000 0.04698 0.04693 -1.20796 D29 -3.11864 -0.00729 0.00000 0.01028 0.01032 -3.10832 D30 0.59571 0.00027 0.00000 0.01493 0.01487 0.61059 D31 1.54820 -0.00387 0.00000 0.03641 0.03641 1.58460 D32 -0.31555 -0.00491 0.00000 -0.00029 -0.00021 -0.31576 D33 -2.88438 0.00265 0.00000 0.00436 0.00435 -2.88003 D34 -0.40772 0.00121 0.00000 0.01513 0.01480 -0.39292 D35 1.47948 0.01096 0.00000 0.03516 0.03497 1.51445 D36 -2.20625 0.00188 0.00000 0.02997 0.02971 -2.17654 Item Value Threshold Converged? Maximum Force 0.015507 0.000450 NO RMS Force 0.004536 0.000300 NO Maximum Displacement 0.113407 0.001800 NO RMS Displacement 0.036715 0.001200 NO Predicted change in Energy=-6.140710D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.131243 -4.221928 -0.128901 2 1 0 3.170488 -3.744150 -0.052107 3 1 0 4.142041 -5.248054 0.191309 4 6 0 5.282928 -3.465179 0.059178 5 6 0 6.534549 -4.054236 -0.054282 6 1 0 7.413694 -3.443858 0.055795 7 1 0 6.662975 -5.066140 0.283613 8 1 0 5.208801 -2.396410 -0.039073 9 6 0 6.622127 -4.472499 -2.017610 10 1 0 7.575470 -4.969318 -2.062807 11 1 0 6.649915 -3.452111 -2.352590 12 6 0 5.463806 -5.211372 -2.212155 13 6 0 4.218029 -4.603115 -2.107796 14 1 0 3.331899 -5.200271 -2.231718 15 1 0 4.106426 -3.586329 -2.435606 16 1 0 5.517188 -6.281623 -2.117845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075741 0.000000 3 H 1.074982 1.806902 0.000000 4 C 1.390835 2.133685 2.120784 0.000000 5 C 2.410305 3.378323 2.685072 1.387954 0.000000 6 H 3.378459 4.255186 3.738609 2.130875 1.075906 7 H 2.700468 3.749377 2.529173 2.125552 1.074530 8 H 2.121724 2.443623 3.053346 1.075832 2.122787 9 C 3.136002 4.038255 3.410518 2.668556 2.009296 10 H 4.020110 4.994779 4.116693 3.467131 2.440300 11 H 3.446900 4.181378 3.998282 2.772264 2.378672 12 C 2.663582 3.475321 2.743182 2.870689 2.672428 13 C 2.017141 2.461914 2.389059 2.669210 3.143955 14 H 2.453149 2.626222 2.555322 3.473508 4.038761 15 H 2.392799 2.565532 3.108582 2.760938 3.432990 16 H 3.181051 4.026543 2.879495 3.567445 3.202276 6 7 8 9 10 6 H 0.000000 7 H 1.802021 0.000000 8 H 2.442887 3.057156 0.000000 9 C 2.446158 2.376911 3.197224 0.000000 10 H 2.615659 2.519466 4.039366 1.075981 0.000000 11 H 2.526607 3.091088 2.922957 1.074325 1.800706 12 C 3.474157 2.772716 3.565294 1.387619 2.130732 13 C 4.029550 3.451230 3.182890 2.409332 3.377653 14 H 4.997874 4.176235 4.023939 3.376550 4.253206 15 H 4.143114 4.014963 2.893874 2.699771 3.753119 16 H 4.046524 2.925274 4.417157 2.122231 2.441659 11 12 13 14 15 11 H 0.000000 12 C 2.126400 0.000000 13 C 2.701630 1.390262 0.000000 14 H 3.752319 2.132026 1.075722 0.000000 15 H 2.548380 2.129125 1.074136 1.801741 0.000000 16 H 3.056847 1.075723 2.122570 2.440856 3.058730 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.920348 -1.241945 -0.268023 2 1 0 1.216948 -2.181571 0.163661 3 1 0 0.750489 -1.276339 -1.328942 4 6 0 1.407024 -0.059510 0.279166 5 6 0 1.023457 1.166065 -0.247388 6 1 0 1.379520 2.070205 0.214481 7 1 0 0.873886 1.249736 -1.308163 8 1 0 1.795622 -0.087342 1.281977 9 6 0 -0.922113 1.242561 0.248771 10 1 0 -1.198770 2.173852 -0.213714 11 1 0 -0.768647 1.315312 1.309586 12 6 0 -1.406523 0.054287 -0.279283 13 6 0 -1.022658 -1.164593 0.268264 14 1 0 -1.385126 -2.075095 -0.175335 15 1 0 -0.862152 -1.231284 1.328244 16 1 0 -1.798978 0.061343 -1.280836 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5968594 4.0584771 2.4845280 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.1038946362 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993736 -0.001316 0.002607 0.111715 Ang= -12.83 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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 canonical form, NReq=4724663. 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(RHF) = -231.619201465 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.002829918 0.000022938 0.000953984 2 1 -0.000068225 -0.000218584 -0.000502392 3 1 -0.001648620 0.000646164 0.000255955 4 6 -0.002766221 0.000645090 0.000852444 5 6 0.000718415 -0.001090397 0.000063577 6 1 -0.000108664 0.000121734 0.000292478 7 1 0.000083311 0.000454870 0.000693244 8 1 0.000353959 0.000079351 0.000349513 9 6 0.001996399 0.001045494 -0.000139145 10 1 -0.000136503 -0.000262864 -0.000679180 11 1 -0.000088723 -0.000220289 -0.000553186 12 6 -0.001960857 0.000088334 -0.002093169 13 6 0.000765407 -0.001047691 0.000822107 14 1 -0.000071384 -0.000178366 -0.000143892 15 1 0.000048350 -0.000127129 -0.000318056 16 1 0.000053439 0.000041345 0.000145718 ------------------------------------------------------------------- Cartesian Forces: Max 0.002829918 RMS 0.000921899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004322972 RMS 0.001218392 Search for a saddle point. Step number 13 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16132 0.00390 0.01387 0.01861 0.02047 Eigenvalues --- 0.02488 0.02986 0.03489 0.03828 0.04508 Eigenvalues --- 0.04952 0.05785 0.06432 0.07229 0.08157 Eigenvalues --- 0.09299 0.10361 0.12221 0.12580 0.13769 Eigenvalues --- 0.14267 0.15252 0.15972 0.17632 0.20401 Eigenvalues --- 0.28921 0.33031 0.34614 0.36851 0.38489 Eigenvalues --- 0.39485 0.39567 0.39643 0.39995 0.40346 Eigenvalues --- 0.40412 0.40497 0.42742 0.49070 0.54341 Eigenvalues --- 0.68194 1.47856 Eigenvectors required to have negative eigenvalues: R4 D29 D21 D2 R6 1 -0.43932 -0.26186 0.22165 -0.21937 -0.21528 D25 R13 R12 D26 R3 1 -0.21139 0.20672 -0.19850 0.19719 0.18179 RFO step: Lambda0=1.547335001D-05 Lambda=-2.67137717D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02088326 RMS(Int)= 0.00033512 Iteration 2 RMS(Cart)= 0.00056089 RMS(Int)= 0.00009104 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00009104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03286 -0.00007 0.00000 0.00036 0.00036 2.03322 R2 2.03142 0.00032 0.00000 -0.00186 -0.00175 2.02967 R3 2.62830 -0.00100 0.00000 -0.00237 -0.00237 2.62593 R4 3.81184 0.00349 0.00000 0.01049 0.01038 3.82222 R5 4.82886 -0.00061 0.00000 -0.01602 -0.01599 4.81287 R6 2.62285 0.00076 0.00000 0.00228 0.00228 2.62513 R7 2.03303 0.00002 0.00000 0.00038 0.00038 2.03341 R8 2.03317 0.00001 0.00000 0.00022 0.00022 2.03338 R9 2.03057 -0.00020 0.00000 -0.00080 -0.00080 2.02977 R10 2.03331 0.00003 0.00000 -0.00008 -0.00008 2.03323 R11 2.03018 -0.00004 0.00000 -0.00025 -0.00025 2.02993 R12 2.62222 0.00159 0.00000 0.00193 0.00193 2.62415 R13 2.62721 -0.00018 0.00000 -0.00152 -0.00152 2.62570 R14 2.03282 -0.00003 0.00000 0.00016 0.00016 2.03298 R15 2.03282 -0.00007 0.00000 0.00048 0.00053 2.03335 R16 2.02982 -0.00003 0.00000 0.00018 0.00018 2.03001 A1 1.99507 0.00010 0.00000 -0.00795 -0.00792 1.98715 A2 2.08086 -0.00059 0.00000 -0.00320 -0.00320 2.07766 A3 1.76439 -0.00151 0.00000 -0.00751 -0.00763 1.75677 A4 2.06096 -0.00030 0.00000 0.01322 0.01321 2.07416 A5 1.68244 -0.00022 0.00000 -0.00139 -0.00161 1.68082 A6 1.77201 0.00303 0.00000 0.00509 0.00528 1.77729 A7 1.26245 0.00035 0.00000 0.01828 0.01817 1.28062 A8 2.09988 0.00041 0.00000 0.00774 0.00774 2.10762 A9 2.06136 0.00011 0.00000 0.00069 0.00069 2.06204 A10 2.06723 -0.00027 0.00000 -0.00798 -0.00798 2.05924 A11 2.08027 -0.00039 0.00000 -0.00391 -0.00391 2.07637 A12 2.07344 -0.00016 0.00000 0.00402 0.00402 2.07746 A13 1.98714 0.00003 0.00000 0.00004 0.00004 1.98718 A14 1.98508 0.00028 0.00000 0.00259 0.00259 1.98767 A15 2.08043 -0.00061 0.00000 -0.00425 -0.00426 2.07617 A16 2.07558 -0.00034 0.00000 -0.00094 -0.00095 2.07463 A17 2.09961 0.00188 0.00000 0.00669 0.00669 2.10630 A18 2.06696 -0.00065 0.00000 -0.00380 -0.00380 2.06315 A19 2.06368 -0.00088 0.00000 -0.00258 -0.00258 2.06110 A20 1.76692 0.00432 0.00000 0.01297 0.01290 1.77983 A21 1.75430 -0.00178 0.00000 0.00750 0.00740 1.76170 A22 1.68710 -0.00008 0.00000 -0.00631 -0.00612 1.68098 A23 2.07902 -0.00102 0.00000 -0.00677 -0.00680 2.07222 A24 2.07641 -0.00093 0.00000 -0.00266 -0.00269 2.07372 A25 1.98749 0.00050 0.00000 0.00141 0.00139 1.98887 A26 1.20251 0.00171 0.00000 0.01011 0.00989 1.21240 D1 1.45673 -0.00179 0.00000 0.00264 0.00278 1.45951 D2 -2.24296 -0.00333 0.00000 0.00489 0.00503 -2.23792 D3 -0.38027 0.00000 0.00000 0.01367 0.01398 -0.36629 D4 -3.12490 -0.00137 0.00000 0.02470 0.02471 -3.10018 D5 -0.33792 -0.00065 0.00000 0.02444 0.02446 -0.31346 D6 0.60267 0.00003 0.00000 0.02350 0.02348 0.62615 D7 -2.89354 0.00074 0.00000 0.02324 0.02323 -2.87031 D8 -1.20814 -0.00143 0.00000 0.01760 0.01759 -1.19055 D9 1.57884 -0.00071 0.00000 0.01734 0.01734 1.59618 D10 3.13371 0.00002 0.00000 -0.03978 -0.03979 3.09392 D11 -1.00648 -0.00020 0.00000 -0.03988 -0.03982 -1.04630 D12 1.01561 -0.00009 0.00000 -0.03841 -0.03839 0.97723 D13 -1.11851 -0.00028 0.00000 -0.05012 -0.05013 -1.16864 D14 1.02449 -0.00050 0.00000 -0.05022 -0.05017 0.97432 D15 3.04658 -0.00039 0.00000 -0.04875 -0.04873 2.99785 D16 0.98323 0.00010 0.00000 -0.03538 -0.03540 0.94782 D17 3.12622 -0.00012 0.00000 -0.03548 -0.03543 3.09079 D18 -1.13487 -0.00001 0.00000 -0.03402 -0.03400 -1.16887 D19 0.83511 0.00036 0.00000 -0.03914 -0.03910 0.79602 D20 3.09915 0.00064 0.00000 0.00680 0.00680 3.10594 D21 -0.62372 -0.00033 0.00000 0.00711 0.00710 -0.61662 D22 0.31334 -0.00015 0.00000 0.00532 0.00533 0.31867 D23 2.87366 -0.00112 0.00000 0.00563 0.00563 2.87929 D24 3.09829 0.00108 0.00000 0.00334 0.00334 3.10163 D25 0.30637 0.00014 0.00000 0.00293 0.00293 0.30930 D26 -0.62479 -0.00006 0.00000 -0.00065 -0.00065 -0.62544 D27 2.86647 -0.00101 0.00000 -0.00106 -0.00106 2.86541 D28 -1.20796 -0.00195 0.00000 0.01880 0.01867 -1.18929 D29 -3.10832 -0.00223 0.00000 0.00389 0.00400 -3.10432 D30 0.61059 0.00032 0.00000 0.01841 0.01842 0.62901 D31 1.58460 -0.00097 0.00000 0.01896 0.01883 1.60344 D32 -0.31576 -0.00124 0.00000 0.00405 0.00416 -0.31159 D33 -2.88003 0.00131 0.00000 0.01857 0.01858 -2.86145 D34 -0.39292 0.00027 0.00000 0.01321 0.01357 -0.37935 D35 1.51445 0.00394 0.00000 0.03117 0.03132 1.54577 D36 -2.17654 0.00109 0.00000 0.01624 0.01645 -2.16009 Item Value Threshold Converged? Maximum Force 0.004323 0.000450 NO RMS Force 0.001218 0.000300 NO Maximum Displacement 0.074583 0.001800 NO RMS Displacement 0.020930 0.001200 NO Predicted change in Energy=-1.291388D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.126349 -4.207969 -0.124575 2 1 0 3.174306 -3.709897 -0.068237 3 1 0 4.102574 -5.229264 0.207072 4 6 0 5.287032 -3.468121 0.066148 5 6 0 6.536451 -4.064679 -0.047161 6 1 0 7.416650 -3.457640 0.073565 7 1 0 6.660803 -5.080130 0.280099 8 1 0 5.228059 -2.397871 -0.028389 9 6 0 6.624660 -4.461219 -2.025904 10 1 0 7.579478 -4.953642 -2.084938 11 1 0 6.641523 -3.438741 -2.354761 12 6 0 5.469947 -5.208266 -2.217935 13 6 0 4.216920 -4.618948 -2.102941 14 1 0 3.342761 -5.234593 -2.223802 15 1 0 4.087740 -3.607115 -2.439813 16 1 0 5.536329 -6.278500 -2.131023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075934 0.000000 3 H 1.074057 1.801653 0.000000 4 C 1.389582 2.130757 2.127070 0.000000 5 C 2.415599 3.380877 2.710102 1.389161 0.000000 6 H 3.380582 4.252202 3.760263 2.129656 1.076021 7 H 2.710698 3.762251 2.563612 2.128754 1.074106 8 H 2.121197 2.437397 3.055970 1.076034 2.119078 9 C 3.149721 4.037559 3.454995 2.674355 2.020012 10 H 4.040192 5.001952 4.173505 3.476960 2.455748 11 H 3.448412 4.162128 4.026813 2.774223 2.393294 12 C 2.681046 3.483716 2.784028 2.877255 2.675347 13 C 2.022632 2.460373 2.392012 2.678524 3.148598 14 H 2.464694 2.645663 2.546859 3.484894 4.038083 15 H 2.392247 2.543482 3.104448 2.781630 3.454032 16 H 3.209513 4.053635 2.936535 3.576023 3.200583 6 7 8 9 10 6 H 0.000000 7 H 1.801787 0.000000 8 H 2.433810 3.056539 0.000000 9 C 2.458086 2.387887 3.193425 0.000000 10 H 2.631287 2.540347 4.036153 1.075938 0.000000 11 H 2.549107 3.104354 2.914327 1.074194 1.802078 12 C 3.479269 2.770330 3.570846 1.388638 2.129000 13 C 4.040307 3.444434 3.203023 2.414130 3.379221 14 H 5.003201 4.159660 4.052306 3.377592 4.248292 15 H 4.173853 4.023474 2.928749 2.708648 3.759162 16 H 4.043892 2.917882 4.424408 2.120854 2.435535 11 12 13 14 15 11 H 0.000000 12 C 2.126624 0.000000 13 C 2.708320 1.389458 0.000000 14 H 3.758199 2.127356 1.076002 0.000000 15 H 2.560740 2.126831 1.074233 1.802870 0.000000 16 H 3.055444 1.075807 2.120316 2.431067 3.054514 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982601 -1.206703 -0.253016 2 1 0 1.308483 -2.122795 0.207647 3 1 0 0.830605 -1.283858 -1.313461 4 6 0 1.411702 0.004354 0.276276 5 6 0 0.973943 1.208871 -0.259702 6 1 0 1.298215 2.129371 0.193452 7 1 0 0.811918 1.279680 -1.319153 8 1 0 1.802487 0.010147 1.278825 9 6 0 -0.978239 1.204383 0.259350 10 1 0 -1.304208 2.123509 -0.195176 11 1 0 -0.822818 1.274814 1.319904 12 6 0 -1.412036 -0.001220 -0.276056 13 6 0 -0.975749 -1.209737 0.252843 14 1 0 -1.304292 -2.124762 -0.208208 15 1 0 -0.823647 -1.285918 1.313522 16 1 0 -1.810077 0.000119 -1.275518 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5859308 4.0335551 2.4689752 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7085582053 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999769 0.000566 0.000432 -0.021477 Ang= 2.46 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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 canonical form, NReq=4724635. 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(RHF) = -231.619302995 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000929438 -0.000452739 -0.000281322 2 1 0.000061524 0.000039060 -0.000040704 3 1 -0.000074773 -0.000121962 0.000095010 4 6 -0.000371501 0.000578038 0.000181857 5 6 -0.000342559 -0.000328823 -0.000389872 6 1 -0.000016423 -0.000064189 -0.000110106 7 1 -0.000115497 0.000093677 0.000498506 8 1 -0.000151649 -0.000046513 0.000150540 9 6 0.000182411 0.000271224 -0.000047286 10 1 0.000084896 0.000095385 -0.000146618 11 1 0.000116585 0.000060803 0.000117237 12 6 -0.000607715 -0.000600729 -0.000231790 13 6 0.000730984 0.000112097 -0.000540756 14 1 -0.000326780 0.000398526 0.000341512 15 1 -0.000232744 0.000012972 0.000111065 16 1 0.000133803 -0.000046827 0.000292730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929438 RMS 0.000314839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000933179 RMS 0.000231789 Search for a saddle point. Step number 14 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16304 0.00497 0.01728 0.01887 0.02050 Eigenvalues --- 0.02573 0.03085 0.03488 0.03700 0.04215 Eigenvalues --- 0.04964 0.05861 0.06433 0.07195 0.08158 Eigenvalues --- 0.09202 0.10326 0.12223 0.12586 0.13820 Eigenvalues --- 0.14293 0.15215 0.15944 0.17405 0.20469 Eigenvalues --- 0.29119 0.33149 0.34621 0.36969 0.38475 Eigenvalues --- 0.39502 0.39569 0.39644 0.39996 0.40348 Eigenvalues --- 0.40412 0.40496 0.42764 0.49088 0.54362 Eigenvalues --- 0.69031 1.46924 Eigenvectors required to have negative eigenvalues: R4 D29 D21 D2 R6 1 0.43891 0.25117 -0.22629 0.21852 0.21727 D25 R13 D26 R12 R3 1 0.20928 -0.20700 -0.20044 0.19937 -0.18189 RFO step: Lambda0=1.922907791D-07 Lambda=-2.85590676D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00368043 RMS(Int)= 0.00001253 Iteration 2 RMS(Cart)= 0.00002062 RMS(Int)= 0.00000317 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03322 -0.00004 0.00000 -0.00006 -0.00006 2.03317 R2 2.02967 0.00015 0.00000 0.00088 0.00088 2.03055 R3 2.62593 -0.00066 0.00000 0.00000 0.00000 2.62593 R4 3.82222 0.00016 0.00000 -0.00242 -0.00242 3.81980 R5 4.81287 -0.00011 0.00000 -0.00046 -0.00046 4.81241 R6 2.62513 -0.00030 0.00000 -0.00118 -0.00118 2.62396 R7 2.03341 -0.00005 0.00000 -0.00031 -0.00031 2.03310 R8 2.03338 -0.00006 0.00000 -0.00032 -0.00032 2.03307 R9 2.02977 0.00005 0.00000 0.00044 0.00044 2.03020 R10 2.03323 0.00004 0.00000 0.00012 0.00012 2.03335 R11 2.02993 0.00002 0.00000 0.00009 0.00009 2.03003 R12 2.62415 0.00054 0.00000 0.00033 0.00033 2.62447 R13 2.62570 0.00001 0.00000 0.00031 0.00031 2.62601 R14 2.03298 0.00008 0.00000 0.00014 0.00014 2.03312 R15 2.03335 0.00003 0.00000 -0.00001 -0.00001 2.03334 R16 2.03001 0.00001 0.00000 0.00006 0.00006 2.03007 A1 1.98715 0.00002 0.00000 0.00156 0.00156 1.98870 A2 2.07766 -0.00014 0.00000 -0.00124 -0.00124 2.07642 A3 1.75677 -0.00016 0.00000 -0.00031 -0.00031 1.75646 A4 2.07416 0.00005 0.00000 -0.00168 -0.00168 2.07249 A5 1.68082 0.00013 0.00000 0.00280 0.00280 1.68362 A6 1.77729 0.00014 0.00000 0.00009 0.00010 1.77739 A7 1.28062 -0.00017 0.00000 -0.00488 -0.00489 1.27573 A8 2.10762 -0.00093 0.00000 -0.00465 -0.00465 2.10297 A9 2.06204 0.00022 0.00000 -0.00028 -0.00028 2.06177 A10 2.05924 0.00069 0.00000 0.00436 0.00436 2.06361 A11 2.07637 0.00017 0.00000 0.00230 0.00230 2.07867 A12 2.07746 -0.00043 0.00000 -0.00497 -0.00497 2.07249 A13 1.98718 0.00006 0.00000 0.00062 0.00062 1.98780 A14 1.98767 -0.00017 0.00000 -0.00077 -0.00077 1.98690 A15 2.07617 0.00004 0.00000 0.00097 0.00097 2.07714 A16 2.07463 0.00016 0.00000 0.00147 0.00147 2.07610 A17 2.10630 -0.00026 0.00000 -0.00025 -0.00026 2.10605 A18 2.06315 0.00000 0.00000 -0.00083 -0.00083 2.06232 A19 2.06110 0.00026 0.00000 0.00011 0.00011 2.06122 A20 1.77983 0.00024 0.00000 -0.00180 -0.00179 1.77804 A21 1.76170 -0.00035 0.00000 -0.00483 -0.00483 1.75686 A22 1.68098 0.00002 0.00000 0.00081 0.00081 1.68179 A23 2.07222 0.00015 0.00000 0.00366 0.00365 2.07587 A24 2.07372 0.00003 0.00000 0.00196 0.00195 2.07567 A25 1.98887 -0.00015 0.00000 -0.00242 -0.00242 1.98645 A26 1.21240 0.00027 0.00000 0.00173 0.00172 1.21412 D1 1.45951 -0.00019 0.00000 -0.00145 -0.00145 1.45807 D2 -2.23792 -0.00035 0.00000 -0.00417 -0.00417 -2.24209 D3 -0.36629 -0.00008 0.00000 -0.00282 -0.00282 -0.36911 D4 -3.10018 -0.00015 0.00000 -0.00200 -0.00201 -3.10219 D5 -0.31346 -0.00009 0.00000 -0.00287 -0.00286 -0.31633 D6 0.62615 -0.00005 0.00000 -0.00002 -0.00002 0.62613 D7 -2.87031 0.00002 0.00000 -0.00088 -0.00088 -2.87119 D8 -1.19055 -0.00031 0.00000 -0.00284 -0.00284 -1.19338 D9 1.59618 -0.00025 0.00000 -0.00370 -0.00369 1.59248 D10 3.09392 -0.00005 0.00000 0.00341 0.00340 3.09733 D11 -1.04630 0.00007 0.00000 0.00490 0.00490 -1.04140 D12 0.97723 -0.00015 0.00000 0.00155 0.00155 0.97878 D13 -1.16864 -0.00003 0.00000 0.00570 0.00569 -1.16295 D14 0.97432 0.00010 0.00000 0.00719 0.00719 0.98151 D15 2.99785 -0.00013 0.00000 0.00384 0.00384 3.00169 D16 0.94782 0.00011 0.00000 0.00483 0.00483 0.95265 D17 3.09079 0.00023 0.00000 0.00632 0.00632 3.09711 D18 -1.16887 0.00000 0.00000 0.00298 0.00298 -1.16590 D19 0.79602 0.00013 0.00000 0.00590 0.00590 0.80192 D20 3.10594 -0.00009 0.00000 -0.00167 -0.00167 3.10427 D21 -0.61662 -0.00044 0.00000 -0.00526 -0.00527 -0.62189 D22 0.31867 -0.00006 0.00000 0.00011 0.00011 0.31878 D23 2.87929 -0.00041 0.00000 -0.00349 -0.00349 2.87580 D24 3.10163 0.00012 0.00000 -0.00054 -0.00054 3.10109 D25 0.30930 0.00009 0.00000 0.00256 0.00256 0.31185 D26 -0.62544 0.00013 0.00000 0.00228 0.00228 -0.62316 D27 2.86541 0.00010 0.00000 0.00537 0.00537 2.87079 D28 -1.18929 -0.00023 0.00000 -0.00208 -0.00208 -1.19138 D29 -3.10432 -0.00002 0.00000 0.00344 0.00344 -3.10088 D30 0.62901 -0.00004 0.00000 -0.00153 -0.00153 0.62747 D31 1.60344 -0.00025 0.00000 -0.00536 -0.00536 1.59808 D32 -0.31159 -0.00005 0.00000 0.00016 0.00017 -0.31142 D33 -2.86145 -0.00006 0.00000 -0.00480 -0.00481 -2.86626 D34 -0.37935 -0.00002 0.00000 -0.00177 -0.00176 -0.38111 D35 1.54577 0.00011 0.00000 -0.00563 -0.00563 1.54014 D36 -2.16009 0.00017 0.00000 0.00041 0.00040 -2.15969 Item Value Threshold Converged? Maximum Force 0.000933 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.013304 0.001800 NO RMS Displacement 0.003677 0.001200 NO Predicted change in Energy=-1.419523D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.128345 -4.210340 -0.125884 2 1 0 3.175356 -3.714333 -0.067924 3 1 0 4.109283 -5.231810 0.207029 4 6 0 5.286743 -3.466879 0.064680 5 6 0 6.534608 -4.065106 -0.049326 6 1 0 7.417104 -3.461127 0.068448 7 1 0 6.653763 -5.079350 0.284310 8 1 0 5.224442 -2.397113 -0.031296 9 6 0 6.625457 -4.461232 -2.026066 10 1 0 7.580515 -4.953489 -2.083742 11 1 0 6.643826 -3.438157 -2.353144 12 6 0 5.470220 -5.207791 -2.218083 13 6 0 4.217512 -4.617258 -2.103844 14 1 0 3.340587 -5.229707 -2.220802 15 1 0 4.087627 -3.605088 -2.439530 16 1 0 5.536193 -6.277814 -2.127419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075905 0.000000 3 H 1.074520 1.802929 0.000000 4 C 1.389581 2.129970 2.126418 0.000000 5 C 2.411857 3.377568 2.703538 1.388538 0.000000 6 H 3.378612 4.251487 3.754491 2.130372 1.075853 7 H 2.702068 3.753219 2.550214 2.125333 1.074338 8 H 2.120889 2.436220 3.055468 1.075869 2.121099 9 C 3.147889 4.036753 3.451323 2.674343 2.018086 10 H 4.037691 5.000445 4.168278 3.476653 2.453975 11 H 3.447405 4.162787 4.024374 2.772792 2.390099 12 C 2.678214 3.481379 2.780988 2.876707 2.672482 13 C 2.021350 2.458929 2.393642 2.677522 3.145608 14 H 2.459339 2.637905 2.546617 3.481166 4.034027 15 H 2.391850 2.543362 3.106600 2.779937 3.451435 16 H 3.203533 4.048025 2.929137 3.573357 3.195525 6 7 8 9 10 6 H 0.000000 7 H 1.802202 0.000000 8 H 2.439230 3.055644 0.000000 9 C 2.452326 2.391800 3.194141 0.000000 10 H 2.624075 2.546052 4.037161 1.076002 0.000000 11 H 2.542163 3.106409 2.913658 1.074244 1.801720 12 C 3.474107 2.771145 3.569644 1.388810 2.129803 13 C 4.036444 3.442691 3.199751 2.414247 3.379828 14 H 4.998653 4.156360 4.045545 3.379178 4.251126 15 H 4.170863 4.022164 2.924234 2.710076 3.760989 16 H 4.036506 2.915770 4.421625 2.120552 2.436184 11 12 13 14 15 11 H 0.000000 12 C 2.127722 0.000000 13 C 2.709138 1.389624 0.000000 14 H 3.760127 2.129747 1.075998 0.000000 15 H 2.563100 2.128206 1.074264 1.801471 0.000000 16 H 3.056380 1.075882 2.120595 2.434735 3.056014 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.991624 -1.196298 -0.254527 2 1 0 1.326065 -2.110444 0.203792 3 1 0 0.841482 -1.270122 -1.315942 4 6 0 1.411331 0.016515 0.278263 5 6 0 0.961837 1.215371 -0.259081 6 1 0 1.273586 2.140704 0.192618 7 1 0 0.806202 1.279845 -1.320129 8 1 0 1.800373 0.022430 1.281311 9 6 0 -0.988636 1.196296 0.258568 10 1 0 -1.321311 2.112769 -0.196607 11 1 0 -0.832516 1.269783 1.318863 12 6 0 -1.411219 -0.013636 -0.276486 13 6 0 -0.964577 -1.217827 0.254070 14 1 0 -1.279698 -2.138143 -0.205809 15 1 0 -0.810966 -1.293223 1.314618 16 1 0 -1.805379 -0.016129 -1.277562 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5893079 4.0379233 2.4726320 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7943463403 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000021 0.000139 -0.004394 Ang= 0.50 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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(RHF) = -231.619314096 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000715516 -0.000118569 0.000228797 2 1 -0.000097975 -0.000159127 -0.000045807 3 1 -0.000277241 0.000159857 -0.000155946 4 6 -0.000995682 0.000494582 -0.000025006 5 6 0.000428560 -0.000337523 0.000062287 6 1 0.000013013 0.000054028 0.000198843 7 1 0.000264221 0.000085205 0.000006464 8 1 0.000109150 0.000036231 0.000092009 9 6 0.000060551 0.000212065 0.000309398 10 1 -0.000032937 -0.000003836 -0.000172525 11 1 -0.000026320 -0.000052965 -0.000113297 12 6 -0.000809525 -0.000500401 -0.000517660 13 6 0.000531583 0.000085029 -0.000052512 14 1 -0.000021810 0.000040630 0.000042013 15 1 0.000066809 0.000005155 0.000024897 16 1 0.000072088 -0.000000362 0.000118044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000995682 RMS 0.000292532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000754709 RMS 0.000256491 Search for a saddle point. Step number 15 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16131 -0.00603 0.01065 0.01840 0.02068 Eigenvalues --- 0.02588 0.03035 0.03559 0.03872 0.04072 Eigenvalues --- 0.04961 0.05905 0.07045 0.07194 0.08211 Eigenvalues --- 0.09062 0.10482 0.12236 0.12629 0.13866 Eigenvalues --- 0.14422 0.15153 0.16079 0.17477 0.20455 Eigenvalues --- 0.29533 0.33214 0.34944 0.37035 0.38527 Eigenvalues --- 0.39513 0.39589 0.39652 0.39997 0.40351 Eigenvalues --- 0.40414 0.40497 0.43225 0.49111 0.54449 Eigenvalues --- 0.69746 1.47226 Eigenvectors required to have negative eigenvalues: R4 D29 D21 D2 R6 1 -0.44084 -0.25165 0.22733 -0.22056 -0.21666 D25 R13 R12 D26 R3 1 -0.20994 0.20661 -0.20052 0.19456 0.18247 RFO step: Lambda0=1.749262887D-09 Lambda=-6.04653005D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11871100 RMS(Int)= 0.00840264 Iteration 2 RMS(Cart)= 0.01562470 RMS(Int)= 0.00191307 Iteration 3 RMS(Cart)= 0.00010735 RMS(Int)= 0.00191222 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00191222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03317 0.00001 0.00000 -0.00046 -0.00046 2.03271 R2 2.03055 -0.00003 0.00000 -0.00846 -0.00580 2.02475 R3 2.62593 0.00007 0.00000 -0.00364 -0.00364 2.62229 R4 3.81980 0.00057 0.00000 -0.02586 -0.02838 3.79141 R5 4.81241 -0.00017 0.00000 0.05337 0.05363 4.86603 R6 2.62396 0.00070 0.00000 0.02435 0.02435 2.64831 R7 2.03310 0.00002 0.00000 0.00117 0.00117 2.03427 R8 2.03307 0.00006 0.00000 0.00340 0.00340 2.03647 R9 2.03020 -0.00005 0.00000 -0.00290 -0.00290 2.02730 R10 2.03335 -0.00002 0.00000 -0.00142 -0.00142 2.03192 R11 2.03003 -0.00002 0.00000 -0.00020 -0.00020 2.02983 R12 2.62447 0.00009 0.00000 0.00844 0.00844 2.63291 R13 2.62601 -0.00049 0.00000 -0.01055 -0.01055 2.61546 R14 2.03312 0.00001 0.00000 -0.00082 -0.00082 2.03230 R15 2.03334 -0.00010 0.00000 0.00451 0.00596 2.03930 R16 2.03007 -0.00001 0.00000 -0.00179 -0.00179 2.02828 A1 1.98870 -0.00001 0.00000 0.02554 0.02615 2.01486 A2 2.07642 -0.00028 0.00000 0.01464 0.01410 2.09052 A3 1.75646 -0.00027 0.00000 -0.00487 -0.00672 1.74973 A4 2.07249 0.00012 0.00000 -0.02631 -0.02610 2.04639 A5 1.68362 -0.00021 0.00000 0.01045 0.00643 1.69005 A6 1.77739 0.00075 0.00000 -0.02887 -0.02467 1.75272 A7 1.27573 0.00021 0.00000 -0.07716 -0.08000 1.19573 A8 2.10297 0.00070 0.00000 0.01334 0.01329 2.11626 A9 2.06177 -0.00019 0.00000 0.00264 0.00260 2.06437 A10 2.06361 -0.00041 0.00000 -0.01055 -0.01062 2.05299 A11 2.07867 -0.00028 0.00000 -0.03071 -0.03073 2.04794 A12 2.07249 0.00038 0.00000 0.02394 0.02392 2.09641 A13 1.98780 -0.00017 0.00000 -0.00411 -0.00413 1.98367 A14 1.98690 0.00003 0.00000 0.00376 0.00274 1.98964 A15 2.07714 -0.00007 0.00000 -0.00731 -0.00814 2.06901 A16 2.07610 -0.00011 0.00000 -0.03310 -0.03393 2.04217 A17 2.10605 -0.00022 0.00000 -0.03754 -0.03791 2.06813 A18 2.06232 0.00005 0.00000 0.01293 0.01252 2.07484 A19 2.06122 0.00017 0.00000 0.00992 0.00955 2.07076 A20 1.77804 0.00051 0.00000 -0.03465 -0.03713 1.74091 A21 1.75686 -0.00012 0.00000 -0.05310 -0.05469 1.70217 A22 1.68179 -0.00008 0.00000 0.00850 0.01258 1.69437 A23 2.07587 -0.00031 0.00000 0.02292 0.02153 2.09740 A24 2.07567 0.00006 0.00000 0.00895 0.00788 2.08355 A25 1.98645 0.00007 0.00000 0.01291 0.01219 1.99864 A26 1.21412 0.00015 0.00000 -0.02895 -0.03281 1.18131 D1 1.45807 -0.00037 0.00000 -0.06070 -0.05835 1.39972 D2 -2.24209 -0.00075 0.00000 -0.03110 -0.02811 -2.27019 D3 -0.36911 0.00004 0.00000 -0.06632 -0.06035 -0.42946 D4 -3.10219 -0.00029 0.00000 -0.05185 -0.05155 3.12945 D5 -0.31633 -0.00009 0.00000 -0.03710 -0.03674 -0.35306 D6 0.62613 0.00002 0.00000 -0.08549 -0.08621 0.53991 D7 -2.87119 0.00022 0.00000 -0.07074 -0.07140 -2.94260 D8 -1.19338 -0.00024 0.00000 -0.07074 -0.07041 -1.26379 D9 1.59248 -0.00004 0.00000 -0.05600 -0.05560 1.53688 D10 3.09733 0.00025 0.00000 0.19883 0.19901 -2.98685 D11 -1.04140 0.00005 0.00000 0.19143 0.19233 -0.84906 D12 0.97878 0.00008 0.00000 0.19569 0.19649 1.17526 D13 -1.16295 0.00012 0.00000 0.22710 0.22644 -0.93651 D14 0.98151 -0.00008 0.00000 0.21970 0.21976 1.20128 D15 3.00169 -0.00005 0.00000 0.22396 0.22392 -3.05758 D16 0.95265 0.00038 0.00000 0.19515 0.19479 1.14744 D17 3.09711 0.00018 0.00000 0.18775 0.18811 -2.99797 D18 -1.16590 0.00021 0.00000 0.19201 0.19226 -0.97364 D19 0.80192 0.00007 0.00000 0.17785 0.17871 0.98063 D20 3.10427 0.00025 0.00000 0.01032 0.01027 3.11454 D21 -0.62189 0.00007 0.00000 -0.01093 -0.01097 -0.63286 D22 0.31878 0.00000 0.00000 -0.00708 -0.00704 0.31173 D23 2.87580 -0.00017 0.00000 -0.02833 -0.02828 2.84752 D24 3.10109 0.00017 0.00000 0.00425 0.00398 3.10508 D25 0.31185 0.00014 0.00000 0.04852 0.04826 0.36011 D26 -0.62316 -0.00009 0.00000 -0.06224 -0.06198 -0.68514 D27 2.87079 -0.00012 0.00000 -0.01797 -0.01770 2.85308 D28 -1.19138 -0.00015 0.00000 -0.10089 -0.10332 -1.29470 D29 -3.10088 -0.00020 0.00000 -0.02297 -0.02102 -3.12190 D30 0.62747 0.00010 0.00000 -0.10912 -0.10878 0.51869 D31 1.59808 -0.00014 0.00000 -0.14454 -0.14688 1.45120 D32 -0.31142 -0.00019 0.00000 -0.06662 -0.06458 -0.37600 D33 -2.86626 0.00011 0.00000 -0.15277 -0.15234 -3.01859 D34 -0.38111 0.00002 0.00000 -0.05659 -0.04842 -0.42953 D35 1.54014 0.00043 0.00000 -0.12426 -0.12097 1.41917 D36 -2.15969 0.00015 0.00000 -0.04381 -0.03883 -2.19852 Item Value Threshold Converged? Maximum Force 0.000755 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.365835 0.001800 NO RMS Displacement 0.124525 0.001200 NO Predicted change in Energy=-1.934145D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.144450 -4.290859 -0.137715 2 1 0 3.152269 -3.886921 -0.040447 3 1 0 4.247509 -5.325634 0.120399 4 6 0 5.245332 -3.471771 0.069010 5 6 0 6.551399 -3.969024 -0.035478 6 1 0 7.359713 -3.271837 0.112495 7 1 0 6.776168 -4.964915 0.294046 8 1 0 5.109399 -2.406442 -0.004647 9 6 0 6.623560 -4.555415 -2.029225 10 1 0 7.543366 -5.110889 -2.068772 11 1 0 6.692875 -3.565701 -2.440849 12 6 0 5.424550 -5.238339 -2.222121 13 6 0 4.238918 -4.530608 -2.127428 14 1 0 3.293918 -5.036115 -2.253931 15 1 0 4.225147 -3.489231 -2.386960 16 1 0 5.403009 -6.302895 -2.070971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075662 0.000000 3 H 1.071449 1.815300 0.000000 4 C 1.387654 2.136643 2.105968 0.000000 5 C 2.430521 3.400124 2.678170 1.401423 0.000000 6 H 3.382149 4.254915 3.728802 2.124258 1.077654 7 H 2.750765 3.795602 2.560154 2.150251 1.072802 8 H 2.121287 2.454273 3.046337 1.076489 2.126494 9 C 3.129503 4.056104 3.295412 2.734298 2.079445 10 H 3.994253 4.989381 3.962481 3.540872 2.534194 11 H 3.510662 4.289638 3.954386 2.898895 2.443050 12 C 2.623189 3.427724 2.623061 2.898648 2.768096 13 C 2.006330 2.439391 2.384296 2.637867 3.168469 14 H 2.399412 2.498044 2.574995 3.413392 4.083062 15 H 2.389188 2.610622 3.108010 2.659487 3.342323 16 H 3.061002 3.876310 2.663141 3.552414 3.302875 6 7 8 9 10 6 H 0.000000 7 H 1.800000 0.000000 8 H 2.413823 3.068080 0.000000 9 C 2.603164 2.364015 3.318085 0.000000 10 H 2.858980 2.488535 4.183161 1.075248 0.000000 11 H 2.655296 3.073172 3.128315 1.074138 1.802604 12 C 3.614197 2.869273 3.610561 1.393276 2.128178 13 C 4.042415 3.534090 3.126662 2.386792 3.355524 14 H 5.024275 4.315474 3.907740 3.371658 4.254136 15 H 4.014978 3.984112 2.762200 2.648983 3.706966 16 H 4.217052 3.044513 4.420208 2.131941 2.449900 11 12 13 14 15 11 H 0.000000 12 C 2.110499 0.000000 13 C 2.655406 1.384042 0.000000 14 H 3.708094 2.140443 1.079150 0.000000 15 H 2.469501 2.127233 1.073319 1.810452 0.000000 16 H 3.048408 1.075449 2.121154 2.467076 3.066580 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.783849 -1.293347 -0.334133 2 1 0 0.990319 -2.288479 0.018188 3 1 0 0.553691 -1.212936 -1.377476 4 6 0 1.406195 -0.207256 0.264762 5 6 0 1.170919 1.101124 -0.178831 6 1 0 1.667651 1.899202 0.348111 7 1 0 1.029507 1.297921 -1.223904 8 1 0 1.812311 -0.333642 1.253663 9 6 0 -0.864181 1.314702 0.191099 10 1 0 -1.092102 2.232935 -0.319839 11 1 0 -0.780213 1.417118 1.257041 12 6 0 -1.418987 0.130238 -0.288958 13 6 0 -1.089999 -1.056548 0.342609 14 1 0 -1.489781 -1.991804 -0.017997 15 1 0 -0.852528 -1.047778 1.389291 16 1 0 -1.765628 0.093977 -1.306364 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6085466 3.9695919 2.4627742 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3115525816 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997832 -0.002062 -0.002028 0.065753 Ang= -7.55 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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 canonical form, NReq=4724607. 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(RHF) = -231.615307912 A.U. after 14 cycles NFock= 14 Conv=0.78D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.002196244 0.001098613 -0.003897817 2 1 0.000425952 -0.000462516 0.001161551 3 1 -0.004326404 -0.001478068 0.002240762 4 6 0.015770444 -0.001515738 0.000312616 5 6 -0.015250043 0.001678890 0.002201216 6 1 0.001139963 -0.001872667 -0.006180180 7 1 -0.002248843 -0.000129280 0.002862330 8 1 -0.000186364 -0.000394922 0.000809305 9 6 -0.002477231 -0.001249971 -0.010242913 10 1 0.001266847 0.001002256 0.003068351 11 1 0.001890258 0.001416860 0.002907256 12 6 0.012465109 0.005618765 0.005621793 13 6 -0.012803864 -0.003415661 0.008517821 14 1 0.002747271 0.000967843 -0.003122707 15 1 -0.000308949 -0.001044283 -0.003709144 16 1 -0.000300390 -0.000220122 -0.002550238 ------------------------------------------------------------------- Cartesian Forces: Max 0.015770444 RMS 0.005087859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018599821 RMS 0.004360860 Search for a saddle point. Step number 16 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16139 0.00256 0.01306 0.01842 0.02063 Eigenvalues --- 0.02579 0.03039 0.03627 0.03914 0.04070 Eigenvalues --- 0.04938 0.06007 0.07066 0.07312 0.08290 Eigenvalues --- 0.09078 0.10593 0.12272 0.12677 0.13742 Eigenvalues --- 0.14484 0.15130 0.16134 0.17611 0.20474 Eigenvalues --- 0.30020 0.33104 0.35395 0.37039 0.38547 Eigenvalues --- 0.39514 0.39613 0.39668 0.39997 0.40351 Eigenvalues --- 0.40415 0.40497 0.43689 0.49159 0.54563 Eigenvalues --- 0.70071 1.47798 Eigenvectors required to have negative eigenvalues: R4 D29 D21 D2 R6 1 -0.44091 -0.25232 0.22882 -0.22483 -0.21632 R13 D25 R12 D26 R3 1 0.20643 -0.20541 -0.20000 0.18858 0.18231 RFO step: Lambda0=8.194852434D-05 Lambda=-6.64685227D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08455948 RMS(Int)= 0.00302000 Iteration 2 RMS(Cart)= 0.00484046 RMS(Int)= 0.00043325 Iteration 3 RMS(Cart)= 0.00001177 RMS(Int)= 0.00043320 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03271 -0.00046 0.00000 -0.00035 -0.00035 2.03236 R2 2.02475 0.00029 0.00000 0.00511 0.00538 2.03013 R3 2.62229 -0.00193 0.00000 -0.00086 -0.00086 2.62143 R4 3.79141 -0.00301 0.00000 0.04558 0.04523 3.83665 R5 4.86603 0.00169 0.00000 0.07619 0.07628 4.94232 R6 2.64831 -0.01505 0.00000 -0.02159 -0.02159 2.62672 R7 2.03427 -0.00042 0.00000 -0.00214 -0.00214 2.03212 R8 2.03647 -0.00121 0.00000 -0.00315 -0.00315 2.03332 R9 2.02730 0.00053 0.00000 0.00360 0.00360 2.03091 R10 2.03192 0.00045 0.00000 0.00184 0.00184 2.03376 R11 2.02983 0.00031 0.00000 0.00119 0.00119 2.03101 R12 2.63291 0.00057 0.00000 -0.00019 -0.00019 2.63272 R13 2.61546 0.00773 0.00000 0.00696 0.00696 2.62242 R14 2.03230 -0.00013 0.00000 0.00055 0.00055 2.03286 R15 2.03930 -0.00104 0.00000 -0.00701 -0.00687 2.03243 R16 2.02828 -0.00011 0.00000 0.00189 0.00189 2.03017 A1 2.01486 -0.00250 0.00000 -0.02718 -0.02715 1.98770 A2 2.09052 0.00540 0.00000 0.01393 0.01381 2.10432 A3 1.74973 0.00143 0.00000 0.00049 0.00041 1.75014 A4 2.04639 -0.00134 0.00000 0.00666 0.00686 2.05325 A5 1.69005 0.00340 0.00000 0.01160 0.01076 1.70081 A6 1.75272 -0.00769 0.00000 -0.00027 0.00029 1.75301 A7 1.19573 -0.00246 0.00000 0.02578 0.02444 1.22017 A8 2.11626 -0.01860 0.00000 -0.03791 -0.03798 2.07828 A9 2.06437 0.00753 0.00000 0.01109 0.01104 2.07541 A10 2.05299 0.00977 0.00000 0.02072 0.02063 2.07362 A11 2.04794 0.00667 0.00000 0.03843 0.03844 2.08638 A12 2.09641 -0.00554 0.00000 -0.02765 -0.02763 2.06877 A13 1.98367 0.00046 0.00000 -0.00116 -0.00114 1.98252 A14 1.98964 -0.00223 0.00000 -0.00586 -0.00656 1.98307 A15 2.06901 0.00234 0.00000 0.00964 0.00904 2.07805 A16 2.04217 0.00407 0.00000 0.03042 0.02982 2.07199 A17 2.06813 -0.00062 0.00000 0.02511 0.02489 2.09302 A18 2.07484 0.00085 0.00000 -0.00944 -0.00969 2.06515 A19 2.07076 0.00025 0.00000 -0.00277 -0.00297 2.06779 A20 1.74091 -0.00078 0.00000 0.01941 0.01855 1.75946 A21 1.70217 -0.00009 0.00000 0.05018 0.04944 1.75161 A22 1.69437 0.00231 0.00000 -0.00741 -0.00651 1.68786 A23 2.09740 0.00554 0.00000 0.00840 0.00689 2.10429 A24 2.08355 -0.00556 0.00000 -0.03218 -0.03246 2.05109 A25 1.99864 -0.00065 0.00000 -0.00604 -0.00638 1.99226 A26 1.18131 0.00085 0.00000 -0.00278 -0.00366 1.17765 D1 1.39972 0.00295 0.00000 0.03204 0.03201 1.43172 D2 -2.27019 0.00749 0.00000 0.02415 0.02447 -2.24573 D3 -0.42946 0.00018 0.00000 0.03220 0.03289 -0.39657 D4 3.12945 0.00163 0.00000 0.01730 0.01722 -3.13652 D5 -0.35306 -0.00065 0.00000 0.00133 0.00133 -0.35174 D6 0.53991 -0.00052 0.00000 0.03850 0.03822 0.57813 D7 -2.94260 -0.00280 0.00000 0.02253 0.02233 -2.92027 D8 -1.26379 0.00033 0.00000 0.02304 0.02328 -1.24051 D9 1.53688 -0.00195 0.00000 0.00707 0.00739 1.54427 D10 -2.98685 -0.00553 0.00000 -0.09219 -0.09243 -3.07928 D11 -0.84906 0.00006 0.00000 -0.06378 -0.06356 -0.91263 D12 1.17526 -0.00016 0.00000 -0.06136 -0.06123 1.11403 D13 -0.93651 -0.00690 0.00000 -0.11730 -0.11778 -1.05428 D14 1.20128 -0.00132 0.00000 -0.08889 -0.08891 1.11236 D15 -3.05758 -0.00153 0.00000 -0.08648 -0.08658 3.13903 D16 1.14744 -0.00921 0.00000 -0.10718 -0.10747 1.03997 D17 -2.99797 -0.00363 0.00000 -0.07877 -0.07860 -3.07657 D18 -0.97364 -0.00384 0.00000 -0.07635 -0.07627 -1.04991 D19 0.98063 -0.00213 0.00000 -0.08226 -0.08163 0.89900 D20 3.11454 -0.00633 0.00000 -0.01612 -0.01616 3.09838 D21 -0.63286 -0.00328 0.00000 0.00103 0.00098 -0.63187 D22 0.31173 -0.00369 0.00000 0.00146 0.00150 0.31324 D23 2.84752 -0.00064 0.00000 0.01861 0.01865 2.86616 D24 3.10508 -0.00237 0.00000 -0.01348 -0.01368 3.09140 D25 0.36011 -0.00373 0.00000 -0.04801 -0.04814 0.31197 D26 -0.68514 0.00338 0.00000 0.03809 0.03822 -0.64692 D27 2.85308 0.00202 0.00000 0.00356 0.00376 2.85684 D28 -1.29470 -0.00035 0.00000 0.06640 0.06613 -1.22857 D29 -3.12190 -0.00157 0.00000 -0.00926 -0.00889 -3.13079 D30 0.51869 0.00015 0.00000 0.05949 0.05925 0.57794 D31 1.45120 0.00114 0.00000 0.09929 0.09911 1.55031 D32 -0.37600 -0.00007 0.00000 0.02362 0.02409 -0.35191 D33 -3.01859 0.00165 0.00000 0.09238 0.09223 -2.92636 D34 -0.42953 0.00067 0.00000 0.02190 0.02302 -0.40651 D35 1.41917 0.00136 0.00000 0.07989 0.08077 1.49994 D36 -2.19852 -0.00173 0.00000 0.00691 0.00752 -2.19101 Item Value Threshold Converged? Maximum Force 0.018600 0.000450 NO RMS Force 0.004361 0.000300 NO Maximum Displacement 0.293639 0.001800 NO RMS Displacement 0.084705 0.001200 NO Predicted change in Energy=-3.747177D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.137794 -4.243190 -0.112352 2 1 0 3.154512 -3.814885 -0.032579 3 1 0 4.193202 -5.267662 0.206243 4 6 0 5.266577 -3.454730 0.056484 5 6 0 6.522362 -4.039275 -0.059328 6 1 0 7.402747 -3.427224 0.030450 7 1 0 6.657075 -5.042225 0.302534 8 1 0 5.178381 -2.389172 -0.058379 9 6 0 6.626685 -4.487390 -2.018410 10 1 0 7.572545 -4.999413 -2.056265 11 1 0 6.671230 -3.473708 -2.372793 12 6 0 5.454997 -5.214727 -2.216074 13 6 0 4.223080 -4.584396 -2.111924 14 1 0 3.311794 -5.138000 -2.252703 15 1 0 4.164260 -3.556076 -2.417303 16 1 0 5.494339 -6.284522 -2.110193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075478 0.000000 3 H 1.074298 1.801797 0.000000 4 C 1.387201 2.144404 2.112175 0.000000 5 C 2.393858 3.375423 2.646591 1.390000 0.000000 6 H 3.368399 4.266352 3.703956 2.136505 1.075986 7 H 2.675326 3.726475 2.476038 2.124657 1.074709 8 H 2.126762 2.475757 3.053900 1.075354 2.128174 9 C 3.144404 4.056079 3.388178 2.687279 2.012385 10 H 4.018481 5.001743 4.075642 3.488157 2.452041 11 H 3.481378 4.237961 4.001290 2.806206 2.386241 12 C 2.665437 3.466906 2.731767 2.880557 2.678153 13 C 2.030267 2.461231 2.416950 2.658388 3.130017 14 H 2.462532 2.589270 2.615361 3.462213 4.040524 15 H 2.405333 2.602591 3.132628 2.710165 3.369595 16 H 3.162060 3.986274 2.844792 3.571287 3.209986 6 7 8 9 10 6 H 0.000000 7 H 1.799524 0.000000 8 H 2.456267 3.058674 0.000000 9 C 2.433937 2.386535 3.215871 0.000000 10 H 2.618204 2.530583 4.066562 1.076221 0.000000 11 H 2.512539 3.101261 2.959954 1.074766 1.800093 12 C 3.469260 2.796093 3.565939 1.393178 2.134457 13 C 4.004884 3.458836 3.154149 2.407379 3.375537 14 H 4.987528 4.210619 3.981866 3.386250 4.267527 15 H 4.061514 3.977471 2.820396 2.662705 3.718868 16 H 4.048274 2.952373 4.414014 2.126103 2.444044 11 12 13 14 15 11 H 0.000000 12 C 2.129537 0.000000 13 C 2.700948 1.387726 0.000000 14 H 3.751012 2.144888 1.075517 0.000000 15 H 2.508718 2.111307 1.074317 1.804514 0.000000 16 H 3.058546 1.075742 2.122859 2.469478 3.050875 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.058678 -1.123489 -0.288758 2 1 0 1.441365 -2.049486 0.102050 3 1 0 0.890617 -1.135487 -1.349762 4 6 0 1.407677 0.086048 0.293950 5 6 0 0.890204 1.263774 -0.232626 6 1 0 1.123780 2.202862 0.237800 7 1 0 0.759949 1.336536 -1.296928 8 1 0 1.779424 0.088926 1.303000 9 6 0 -1.064540 1.137395 0.228565 10 1 0 -1.441445 2.022362 -0.254164 11 1 0 -0.945832 1.243991 1.291423 12 6 0 -1.407214 -0.111601 -0.284783 13 6 0 -0.883294 -1.262442 0.286932 14 1 0 -1.133010 -2.231468 -0.107235 15 1 0 -0.701343 -1.252196 1.345679 16 1 0 -1.782574 -0.164149 -1.291541 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6136045 4.0343533 2.4878116 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0467874061 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995397 0.002528 0.003257 -0.095745 Ang= 11.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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 canonical form, NReq=4724663. 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(RHF) = -231.618714380 A.U. after 14 cycles NFock= 14 Conv=0.26D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000328938 0.001615358 0.001626339 2 1 0.000652595 0.001521924 -0.000393380 3 1 -0.001673235 -0.000436909 -0.000990041 4 6 -0.001467304 -0.001308299 0.000748196 5 6 0.004301529 -0.000369799 -0.002398116 6 1 -0.000538586 0.000642976 0.001261807 7 1 -0.000096066 0.000245650 0.000185506 8 1 -0.000112012 0.000016154 0.000420844 9 6 -0.001292965 0.000159817 0.001720293 10 1 -0.000303861 -0.000227667 -0.000232930 11 1 -0.000295096 -0.000214872 -0.000054023 12 6 -0.000608229 -0.000125628 -0.000053052 13 6 0.002419528 -0.000089958 -0.001526228 14 1 0.001019007 -0.001267012 0.000124330 15 1 -0.002344182 -0.000077773 0.000139966 16 1 0.000009939 -0.000083962 -0.000579511 ------------------------------------------------------------------- Cartesian Forces: Max 0.004301529 RMS 0.001170198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004737364 RMS 0.001079604 Search for a saddle point. Step number 17 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16029 0.00467 0.01135 0.01845 0.02107 Eigenvalues --- 0.02581 0.03064 0.03621 0.03990 0.04099 Eigenvalues --- 0.04980 0.06163 0.07104 0.07413 0.08275 Eigenvalues --- 0.09132 0.10658 0.12359 0.12900 0.13833 Eigenvalues --- 0.14423 0.15144 0.16147 0.17684 0.20486 Eigenvalues --- 0.30402 0.33134 0.35596 0.36994 0.38600 Eigenvalues --- 0.39524 0.39626 0.39695 0.40000 0.40351 Eigenvalues --- 0.40415 0.40500 0.44131 0.49209 0.54607 Eigenvalues --- 0.70898 1.47299 Eigenvectors required to have negative eigenvalues: R4 D29 D21 D2 R6 1 -0.44814 -0.25035 0.22465 -0.22085 -0.21533 R13 D25 R12 D26 R3 1 0.20665 -0.20066 -0.19992 0.18491 0.18205 RFO step: Lambda0=3.675683580D-05 Lambda=-1.59682845D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05508619 RMS(Int)= 0.00227997 Iteration 2 RMS(Cart)= 0.00408867 RMS(Int)= 0.00074154 Iteration 3 RMS(Cart)= 0.00000628 RMS(Int)= 0.00074153 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03236 -0.00002 0.00000 0.00101 0.00101 2.03336 R2 2.03013 0.00023 0.00000 0.00038 0.00137 2.03150 R3 2.62143 0.00129 0.00000 0.00887 0.00887 2.63030 R4 3.83665 0.00089 0.00000 -0.02209 -0.02299 3.81366 R5 4.94232 -0.00008 0.00000 -0.05973 -0.05966 4.88265 R6 2.62672 0.00317 0.00000 -0.00257 -0.00257 2.62415 R7 2.03212 -0.00002 0.00000 0.00199 0.00199 2.03411 R8 2.03332 0.00003 0.00000 -0.00077 -0.00077 2.03255 R9 2.03091 -0.00018 0.00000 -0.00247 -0.00247 2.02844 R10 2.03376 -0.00015 0.00000 -0.00053 -0.00053 2.03323 R11 2.03101 -0.00020 0.00000 -0.00239 -0.00239 2.02862 R12 2.63272 -0.00154 0.00000 -0.01417 -0.01417 2.61856 R13 2.62242 -0.00205 0.00000 0.00726 0.00726 2.62968 R14 2.03286 0.00003 0.00000 0.00020 0.00020 2.03305 R15 2.03243 -0.00055 0.00000 0.00325 0.00378 2.03622 R16 2.03017 0.00001 0.00000 0.00013 0.00013 2.03030 A1 1.98770 0.00030 0.00000 0.00453 0.00470 1.99241 A2 2.10432 -0.00108 0.00000 -0.03933 -0.03956 2.06477 A3 1.75014 -0.00006 0.00000 0.00631 0.00581 1.75596 A4 2.05325 0.00066 0.00000 0.01627 0.01593 2.06919 A5 1.70081 -0.00144 0.00000 -0.00131 -0.00280 1.69800 A6 1.75301 0.00166 0.00000 0.02914 0.03083 1.78384 A7 1.22017 0.00140 0.00000 0.04515 0.04444 1.26462 A8 2.07828 0.00474 0.00000 0.04316 0.04317 2.12145 A9 2.07541 -0.00210 0.00000 -0.02069 -0.02068 2.05473 A10 2.07362 -0.00237 0.00000 -0.02076 -0.02074 2.05288 A11 2.08638 -0.00160 0.00000 -0.02178 -0.02179 2.06459 A12 2.06877 0.00017 0.00000 0.00257 0.00255 2.07132 A13 1.98252 0.00053 0.00000 0.01484 0.01482 1.99734 A14 1.98307 0.00042 0.00000 0.00757 0.00750 1.99057 A15 2.07805 -0.00042 0.00000 -0.00442 -0.00448 2.07357 A16 2.07199 -0.00028 0.00000 0.00815 0.00809 2.08009 A17 2.09302 -0.00176 0.00000 0.01639 0.01613 2.10916 A18 2.06515 0.00060 0.00000 0.00027 0.00002 2.06517 A19 2.06779 0.00096 0.00000 -0.00387 -0.00414 2.06366 A20 1.75946 -0.00123 0.00000 0.02071 0.01996 1.77942 A21 1.75161 0.00139 0.00000 0.03337 0.03314 1.78474 A22 1.68786 -0.00063 0.00000 -0.02671 -0.02549 1.66237 A23 2.10429 -0.00066 0.00000 -0.03433 -0.03433 2.06996 A24 2.05109 0.00140 0.00000 0.03867 0.03844 2.08953 A25 1.99226 -0.00046 0.00000 -0.01960 -0.01943 1.97283 A26 1.17765 -0.00070 0.00000 0.01600 0.01454 1.19219 D1 1.43172 -0.00010 0.00000 0.03860 0.03989 1.47161 D2 -2.24573 -0.00068 0.00000 -0.00680 -0.00568 -2.25141 D3 -0.39657 0.00060 0.00000 0.03102 0.03356 -0.36301 D4 -3.13652 0.00003 0.00000 0.03540 0.03583 -3.10068 D5 -0.35174 0.00037 0.00000 0.03636 0.03679 -0.31494 D6 0.57813 0.00017 0.00000 0.06845 0.06827 0.64640 D7 -2.92027 0.00050 0.00000 0.06941 0.06923 -2.85104 D8 -1.24051 0.00067 0.00000 0.04764 0.04739 -1.19312 D9 1.54427 0.00101 0.00000 0.04860 0.04835 1.59262 D10 -3.07928 -0.00011 0.00000 -0.11997 -0.11988 3.08403 D11 -0.91263 -0.00076 0.00000 -0.13784 -0.13730 -1.04993 D12 1.11403 -0.00110 0.00000 -0.15785 -0.15745 0.95658 D13 -1.05428 -0.00020 0.00000 -0.11412 -0.11436 -1.16864 D14 1.11236 -0.00084 0.00000 -0.13199 -0.13178 0.98058 D15 3.13903 -0.00118 0.00000 -0.15200 -0.15193 2.98710 D16 1.03997 0.00050 0.00000 -0.08994 -0.09012 0.94985 D17 -3.07657 -0.00015 0.00000 -0.10781 -0.10754 3.09908 D18 -1.04991 -0.00049 0.00000 -0.12782 -0.12769 -1.17759 D19 0.89900 -0.00057 0.00000 -0.11053 -0.10955 0.78945 D20 3.09838 0.00132 0.00000 0.02092 0.02091 3.11929 D21 -0.63187 -0.00014 0.00000 0.01785 0.01786 -0.61402 D22 0.31324 0.00093 0.00000 0.01996 0.01996 0.33319 D23 2.86616 -0.00052 0.00000 0.01690 0.01690 2.88307 D24 3.09140 0.00005 0.00000 0.00695 0.00697 3.09837 D25 0.31197 0.00046 0.00000 -0.03110 -0.03116 0.28082 D26 -0.64692 -0.00032 0.00000 0.02977 0.02983 -0.61709 D27 2.85684 0.00009 0.00000 -0.00827 -0.00830 2.84854 D28 -1.22857 0.00147 0.00000 0.03753 0.03639 -1.19219 D29 -3.13079 0.00087 0.00000 -0.00391 -0.00325 -3.13405 D30 0.57794 0.00047 0.00000 0.03069 0.03119 0.60913 D31 1.55031 0.00098 0.00000 0.07649 0.07533 1.62564 D32 -0.35191 0.00039 0.00000 0.03505 0.03569 -0.31622 D33 -2.92636 -0.00001 0.00000 0.06964 0.07014 -2.85623 D34 -0.40651 -0.00008 0.00000 0.02554 0.02856 -0.37795 D35 1.49994 -0.00089 0.00000 0.06026 0.06102 1.56096 D36 -2.19101 0.00006 0.00000 0.04472 0.04695 -2.14405 Item Value Threshold Converged? Maximum Force 0.004737 0.000450 NO RMS Force 0.001080 0.000300 NO Maximum Displacement 0.210956 0.001800 NO RMS Displacement 0.055620 0.001200 NO Predicted change in Energy=-9.595893D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.129107 -4.213025 -0.128573 2 1 0 3.183238 -3.703252 -0.071471 3 1 0 4.102553 -5.229856 0.219320 4 6 0 5.290924 -3.472381 0.068895 5 6 0 6.548592 -4.051491 -0.037070 6 1 0 7.411656 -3.425654 0.105453 7 1 0 6.677411 -5.066380 0.287890 8 1 0 5.224732 -2.402178 -0.025599 9 6 0 6.623111 -4.474178 -2.036244 10 1 0 7.573633 -4.974737 -2.096164 11 1 0 6.646951 -3.450061 -2.357216 12 6 0 5.466133 -5.213715 -2.222242 13 6 0 4.213111 -4.620190 -2.103386 14 1 0 3.337271 -5.230832 -2.248534 15 1 0 4.073436 -3.602896 -2.419469 16 1 0 5.529721 -6.285767 -2.158185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076010 0.000000 3 H 1.075025 1.805607 0.000000 4 C 1.391893 2.124934 2.126869 0.000000 5 C 2.426597 3.383498 2.727157 1.388641 0.000000 6 H 3.383763 4.241213 3.770713 2.121562 1.075577 7 H 2.719469 3.767825 2.580953 2.123944 1.073403 8 H 2.119001 2.421279 3.052054 1.076404 2.114940 9 C 3.150788 4.035763 3.465809 2.685131 2.044728 10 H 4.039354 4.999162 4.180305 3.486447 2.478499 11 H 3.447971 4.157649 4.034869 2.779447 2.398847 12 C 2.678147 3.481224 2.796576 2.883097 2.701381 13 C 2.018100 2.455625 2.403930 2.682900 3.169787 14 H 2.481364 2.663988 2.583788 3.504196 4.073573 15 H 2.371405 2.513089 3.100170 2.773314 3.464601 16 H 3.221383 4.065678 2.967202 3.596116 3.244875 6 7 8 9 10 6 H 0.000000 7 H 1.806760 0.000000 8 H 2.418123 3.050660 0.000000 9 C 2.511588 2.399011 3.208012 0.000000 10 H 2.696852 2.548593 4.052485 1.075938 0.000000 11 H 2.578781 3.100000 2.925271 1.073502 1.803198 12 C 3.521419 2.790997 3.576067 1.385680 2.124750 13 C 4.066519 3.462666 3.203147 2.415352 3.379180 14 H 5.039895 4.197264 4.062663 3.378511 4.246830 15 H 4.189315 4.031410 2.915102 2.721550 3.773308 16 H 4.104386 2.964351 4.441082 2.119487 2.429038 11 12 13 14 15 11 H 0.000000 12 C 2.126740 0.000000 13 C 2.712418 1.391568 0.000000 14 H 3.759912 2.129093 1.077519 0.000000 15 H 2.578801 2.138514 1.074386 1.794807 0.000000 16 H 3.054349 1.075845 2.123820 2.434725 3.063794 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.859764 -1.291778 -0.257543 2 1 0 1.104725 -2.228707 0.211450 3 1 0 0.715972 -1.356436 -1.320945 4 6 0 1.408284 -0.126383 0.270044 5 6 0 1.099775 1.122914 -0.251878 6 1 0 1.537289 1.990389 0.209570 7 1 0 0.941873 1.214587 -1.309638 8 1 0 1.799172 -0.165899 1.272187 9 6 0 -0.873777 1.288519 0.256631 10 1 0 -1.116979 2.230423 -0.203053 11 1 0 -0.702758 1.349272 1.314680 12 6 0 -1.411375 0.127407 -0.275267 13 6 0 -1.084740 -1.117601 0.253626 14 1 0 -1.518272 -1.997391 -0.192543 15 1 0 -0.918214 -1.220509 1.310027 16 1 0 -1.830396 0.165804 -1.265413 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5765919 4.0019721 2.4509449 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2450580482 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.14D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996707 -0.001396 -0.001519 0.081057 Ang= -9.30 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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 canonical form, NReq=4724608. 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(RHF) = -231.619001131 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000689245 -0.002649970 -0.001809087 2 1 -0.000456901 -0.000895179 0.000338168 3 1 -0.000688874 0.000248766 -0.000785916 4 6 0.002805646 0.001941671 -0.001628101 5 6 -0.007226351 -0.000166835 0.004176244 6 1 0.001340651 -0.001093666 -0.002714442 7 1 0.001056403 -0.000350827 0.000012216 8 1 -0.000122655 0.000057268 0.000296573 9 6 0.000836125 -0.000359729 -0.001920446 10 1 0.000261712 0.000507755 0.000226085 11 1 -0.000003105 0.000215381 0.000202565 12 6 0.001693459 0.001156546 -0.001146084 13 6 -0.002470437 0.001330966 0.003507461 14 1 0.000553975 0.000173151 0.002008023 15 1 0.002034442 -0.000331573 -0.001659488 16 1 -0.000303333 0.000216276 0.000896229 ------------------------------------------------------------------- Cartesian Forces: Max 0.007226351 RMS 0.001777922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007394597 RMS 0.001551569 Search for a saddle point. Step number 18 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 11 12 13 14 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15815 0.00596 0.00620 0.01864 0.02134 Eigenvalues --- 0.02427 0.03065 0.03605 0.03809 0.04252 Eigenvalues --- 0.05103 0.06276 0.07015 0.07401 0.08210 Eigenvalues --- 0.09026 0.10588 0.12601 0.12971 0.13944 Eigenvalues --- 0.14487 0.15190 0.16184 0.17748 0.20549 Eigenvalues --- 0.30920 0.33172 0.35700 0.37055 0.38716 Eigenvalues --- 0.39543 0.39637 0.39759 0.40022 0.40354 Eigenvalues --- 0.40416 0.40504 0.44836 0.49191 0.54825 Eigenvalues --- 0.71727 1.47027 Eigenvectors required to have negative eigenvalues: R4 D29 D21 R6 D2 1 0.44372 0.24846 -0.23361 0.21849 0.21209 R13 D25 R12 D23 R3 1 -0.20476 0.20378 0.20282 -0.19139 -0.18000 RFO step: Lambda0=7.075340044D-05 Lambda=-6.86080502D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01836436 RMS(Int)= 0.00021670 Iteration 2 RMS(Cart)= 0.00022441 RMS(Int)= 0.00007638 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03336 0.00000 0.00000 -0.00016 -0.00016 2.03320 R2 2.03150 -0.00033 0.00000 -0.00211 -0.00214 2.02937 R3 2.63030 -0.00157 0.00000 -0.00438 -0.00438 2.62592 R4 3.81366 -0.00121 0.00000 0.00351 0.00352 3.81718 R5 4.88265 -0.00163 0.00000 -0.08134 -0.08135 4.80130 R6 2.62415 -0.00381 0.00000 0.00111 0.00111 2.62526 R7 2.03411 0.00004 0.00000 -0.00093 -0.00093 2.03318 R8 2.03255 0.00008 0.00000 0.00073 0.00073 2.03328 R9 2.02844 0.00046 0.00000 0.00162 0.00162 2.03006 R10 2.03323 -0.00002 0.00000 0.00017 0.00017 2.03339 R11 2.02862 0.00014 0.00000 0.00139 0.00139 2.03001 R12 2.61856 0.00091 0.00000 0.00623 0.00623 2.62479 R13 2.62968 0.00165 0.00000 -0.00380 -0.00380 2.62588 R14 2.03305 -0.00018 0.00000 0.00005 0.00005 2.03311 R15 2.03622 0.00043 0.00000 -0.00295 -0.00293 2.03329 R16 2.03030 -0.00009 0.00000 -0.00037 -0.00037 2.02993 A1 1.99241 -0.00066 0.00000 -0.00426 -0.00440 1.98800 A2 2.06477 0.00161 0.00000 0.01174 0.01170 2.07647 A3 1.75596 0.00010 0.00000 0.00136 0.00134 1.75730 A4 2.06919 -0.00059 0.00000 0.00519 0.00508 2.07427 A5 1.69800 0.00176 0.00000 -0.01794 -0.01796 1.68005 A6 1.78384 -0.00243 0.00000 -0.00591 -0.00586 1.77798 A7 1.26462 -0.00135 0.00000 0.01347 0.01333 1.27795 A8 2.12145 -0.00739 0.00000 -0.01621 -0.01621 2.10523 A9 2.05473 0.00300 0.00000 0.00630 0.00630 2.06103 A10 2.05288 0.00399 0.00000 0.00909 0.00909 2.06197 A11 2.06459 0.00287 0.00000 0.01163 0.01162 2.07621 A12 2.07132 0.00066 0.00000 0.00270 0.00269 2.07401 A13 1.99734 -0.00163 0.00000 -0.01016 -0.01018 1.98716 A14 1.99057 -0.00039 0.00000 -0.00444 -0.00446 1.98612 A15 2.07357 0.00089 0.00000 0.00369 0.00368 2.07725 A16 2.08009 -0.00017 0.00000 -0.00416 -0.00417 2.07592 A17 2.10916 0.00048 0.00000 -0.00590 -0.00607 2.10309 A18 2.06517 0.00025 0.00000 -0.00270 -0.00287 2.06229 A19 2.06366 -0.00063 0.00000 -0.00078 -0.00095 2.06270 A20 1.77942 0.00158 0.00000 -0.00196 -0.00195 1.77747 A21 1.78474 -0.00210 0.00000 -0.02999 -0.02994 1.75480 A22 1.66237 0.00164 0.00000 0.02134 0.02144 1.68381 A23 2.06996 0.00109 0.00000 0.00495 0.00471 2.07466 A24 2.08953 -0.00239 0.00000 -0.01441 -0.01445 2.07508 A25 1.97283 0.00057 0.00000 0.01561 0.01585 1.98869 A26 1.19219 0.00155 0.00000 0.02249 0.02242 1.21461 D1 1.47161 0.00031 0.00000 -0.01603 -0.01595 1.45566 D2 -2.25141 0.00145 0.00000 0.00886 0.00886 -2.24256 D3 -0.36301 -0.00052 0.00000 -0.00752 -0.00754 -0.37055 D4 -3.10068 0.00005 0.00000 -0.00180 -0.00176 -3.10244 D5 -0.31494 -0.00035 0.00000 -0.00240 -0.00235 -0.31729 D6 0.64640 -0.00036 0.00000 -0.02232 -0.02236 0.62404 D7 -2.85104 -0.00075 0.00000 -0.02291 -0.02295 -2.87400 D8 -1.19312 -0.00073 0.00000 0.00093 0.00093 -1.19220 D9 1.59262 -0.00112 0.00000 0.00033 0.00034 1.59295 D10 3.08403 -0.00089 0.00000 0.01969 0.01963 3.10366 D11 -1.04993 0.00010 0.00000 0.01251 0.01259 -1.03734 D12 0.95658 0.00073 0.00000 0.02874 0.02866 0.98525 D13 -1.16864 -0.00108 0.00000 0.01067 0.01054 -1.15811 D14 0.98058 -0.00008 0.00000 0.00349 0.00350 0.98408 D15 2.98710 0.00055 0.00000 0.01972 0.01957 3.00667 D16 0.94985 -0.00181 0.00000 0.00857 0.00855 0.95840 D17 3.09908 -0.00081 0.00000 0.00139 0.00151 3.10059 D18 -1.17759 -0.00018 0.00000 0.01762 0.01759 -1.16001 D19 0.78945 0.00000 0.00000 0.01565 0.01586 0.80531 D20 3.11929 -0.00287 0.00000 -0.01697 -0.01698 3.10232 D21 -0.61402 -0.00003 0.00000 -0.01291 -0.01291 -0.62692 D22 0.33319 -0.00228 0.00000 -0.01584 -0.01584 0.31736 D23 2.88307 0.00056 0.00000 -0.01178 -0.01177 2.87130 D24 3.09837 -0.00008 0.00000 0.00383 0.00384 3.10222 D25 0.28082 -0.00031 0.00000 0.03658 0.03655 0.31737 D26 -0.61709 0.00042 0.00000 -0.00681 -0.00678 -0.62387 D27 2.84854 0.00019 0.00000 0.02594 0.02593 2.87447 D28 -1.19219 -0.00202 0.00000 -0.00221 -0.00221 -1.19440 D29 -3.13405 -0.00099 0.00000 0.03353 0.03353 -3.10052 D30 0.60913 0.00012 0.00000 0.01717 0.01717 0.62630 D31 1.62564 -0.00163 0.00000 -0.03528 -0.03528 1.59036 D32 -0.31622 -0.00060 0.00000 0.00046 0.00047 -0.31575 D33 -2.85623 0.00051 0.00000 -0.01590 -0.01589 -2.87212 D34 -0.37795 0.00029 0.00000 -0.00449 -0.00463 -0.38258 D35 1.56096 0.00130 0.00000 -0.02473 -0.02481 1.53615 D36 -2.14405 -0.00073 0.00000 -0.01906 -0.01901 -2.16306 Item Value Threshold Converged? Maximum Force 0.007395 0.000450 NO RMS Force 0.001552 0.000300 NO Maximum Displacement 0.070502 0.001800 NO RMS Displacement 0.018376 0.001200 NO Predicted change in Energy=-3.149003D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.128928 -4.212512 -0.126521 2 1 0 3.175306 -3.718016 -0.065781 3 1 0 4.110246 -5.235429 0.199883 4 6 0 5.286516 -3.468339 0.066134 5 6 0 6.537043 -4.062097 -0.050418 6 1 0 7.416031 -3.452983 0.068145 7 1 0 6.662476 -5.075513 0.283190 8 1 0 5.222166 -2.398355 -0.026495 9 6 0 6.623776 -4.464846 -2.026106 10 1 0 7.578277 -4.958182 -2.084237 11 1 0 6.643804 -3.442078 -2.354017 12 6 0 5.467432 -5.209883 -2.218583 13 6 0 4.217361 -4.613973 -2.104211 14 1 0 3.338555 -5.223739 -2.220803 15 1 0 4.092672 -3.600978 -2.439144 16 1 0 5.530991 -6.279672 -2.123629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075923 0.000000 3 H 1.073894 1.802008 0.000000 4 C 1.389576 2.130011 2.126995 0.000000 5 C 2.414008 3.379335 2.707158 1.389227 0.000000 6 H 3.379324 4.251109 3.758016 2.129571 1.075963 7 H 2.707674 3.758315 2.558592 2.126826 1.074263 8 H 2.120458 2.435711 3.055586 1.075912 2.120734 9 C 3.145848 4.036406 3.444801 2.675585 2.018185 10 H 4.035677 4.999833 4.161887 3.477915 2.454293 11 H 3.446725 4.164450 4.019630 2.774896 2.387967 12 C 2.676390 3.480526 2.773370 2.878478 2.676270 13 C 2.019963 2.458417 2.388834 2.676932 3.146991 14 H 2.456275 2.634003 2.540741 3.479377 4.036125 15 H 2.392387 2.547176 3.104223 2.778358 3.448709 16 H 3.198026 4.043027 2.916790 3.571894 3.198122 6 7 8 9 10 6 H 0.000000 7 H 1.801858 0.000000 8 H 2.436030 3.055744 0.000000 9 C 2.457116 2.388987 3.198959 0.000000 10 H 2.631482 2.541096 4.042063 1.076026 0.000000 11 H 2.542306 3.102147 2.920235 1.074235 1.801275 12 C 3.480354 2.775798 3.573527 1.388978 2.130040 13 C 4.037142 3.448375 3.199297 2.412296 3.378554 14 H 5.000067 4.164181 4.042991 3.377351 4.250224 15 H 4.165708 4.023587 2.922830 2.706170 3.757313 16 H 4.043195 2.919424 4.422439 2.120680 2.437061 11 12 13 14 15 11 H 0.000000 12 C 2.127752 0.000000 13 C 2.706172 1.389556 0.000000 14 H 3.757224 2.128923 1.075969 0.000000 15 H 2.557494 2.127719 1.074191 1.802697 0.000000 16 H 3.056693 1.075874 2.121451 2.435407 3.056749 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.968338 -1.213343 -0.256839 2 1 0 1.288241 -2.134187 0.198485 3 1 0 0.809849 -1.283993 -1.316621 4 6 0 1.412461 -0.009208 0.275827 5 6 0 0.984060 1.200614 -0.255921 6 1 0 1.315911 2.116832 0.200275 7 1 0 0.829106 1.274526 -1.316377 8 1 0 1.805256 -0.012589 1.277469 9 6 0 -0.967952 1.212274 0.256506 10 1 0 -1.285050 2.134130 -0.198973 11 1 0 -0.810946 1.284220 1.316767 12 6 0 -1.412359 0.009333 -0.277064 13 6 0 -0.984983 -1.199962 0.257560 14 1 0 -1.315366 -2.115986 -0.200103 15 1 0 -0.831439 -1.273192 1.318195 16 1 0 -1.802946 0.011997 -1.279530 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5897683 4.0372176 2.4720422 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7875471188 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999110 0.000752 0.000261 -0.042164 Ang= 4.83 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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 canonical form, NReq=4724635. 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(RHF) = -231.619316877 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000716908 0.000068507 0.000051220 2 1 -0.000061072 -0.000081972 -0.000061872 3 1 -0.000164233 -0.000158612 0.000300800 4 6 -0.000534193 0.000391807 -0.000233630 5 6 -0.000279845 -0.000504273 0.000249523 6 1 0.000067130 -0.000063814 -0.000084908 7 1 0.000105169 0.000055765 0.000142631 8 1 0.000043516 0.000033658 0.000110325 9 6 0.000518353 0.000414939 0.000077659 10 1 -0.000025033 -0.000008993 -0.000069253 11 1 -0.000072695 -0.000092049 -0.000306009 12 6 -0.000374509 0.000128713 0.000121302 13 6 0.000377526 -0.000383909 -0.000074856 14 1 -0.000186048 0.000244148 -0.000062600 15 1 -0.000089838 -0.000044675 -0.000048154 16 1 -0.000041136 0.000000760 -0.000112178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000716908 RMS 0.000240816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000805506 RMS 0.000230983 Search for a saddle point. Step number 19 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 12 13 14 15 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15782 0.00540 0.01350 0.01803 0.01995 Eigenvalues --- 0.02306 0.02931 0.03586 0.04055 0.04178 Eigenvalues --- 0.05205 0.06232 0.06988 0.07240 0.08234 Eigenvalues --- 0.09023 0.10408 0.12636 0.13045 0.13953 Eigenvalues --- 0.14489 0.15109 0.16198 0.17813 0.20589 Eigenvalues --- 0.31295 0.33256 0.35851 0.37215 0.38776 Eigenvalues --- 0.39560 0.39642 0.39796 0.40039 0.40358 Eigenvalues --- 0.40416 0.40510 0.45760 0.49205 0.54930 Eigenvalues --- 0.72696 1.46344 Eigenvectors required to have negative eigenvalues: R4 D29 D21 R6 D2 1 0.44823 0.24657 -0.22831 0.21857 0.21675 R13 R12 D25 D23 R3 1 -0.20542 0.20301 0.19971 -0.18746 -0.18064 RFO step: Lambda0=3.959589046D-10 Lambda=-1.34943969D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00260763 RMS(Int)= 0.00000489 Iteration 2 RMS(Cart)= 0.00000487 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03320 0.00001 0.00000 0.00013 0.00013 2.03333 R2 2.02937 0.00023 0.00000 0.00076 0.00076 2.03012 R3 2.62592 -0.00052 0.00000 -0.00062 -0.00062 2.62530 R4 3.81718 0.00037 0.00000 0.00180 0.00180 3.81897 R5 4.80130 0.00005 0.00000 0.00762 0.00762 4.80892 R6 2.62526 0.00010 0.00000 -0.00012 -0.00012 2.62514 R7 2.03318 0.00002 0.00000 -0.00009 -0.00009 2.03309 R8 2.03328 0.00001 0.00000 0.00004 0.00004 2.03332 R9 2.03006 0.00000 0.00000 0.00005 0.00005 2.03011 R10 2.03339 -0.00001 0.00000 -0.00019 -0.00019 2.03321 R11 2.03001 0.00000 0.00000 0.00002 0.00002 2.03003 R12 2.62479 0.00048 0.00000 0.00035 0.00035 2.62514 R13 2.62588 -0.00016 0.00000 -0.00066 -0.00066 2.62522 R14 2.03311 -0.00001 0.00000 -0.00002 -0.00002 2.03308 R15 2.03329 0.00001 0.00000 0.00014 0.00014 2.03343 R16 2.02993 -0.00002 0.00000 0.00007 0.00007 2.03000 A1 1.98800 -0.00005 0.00000 -0.00103 -0.00103 1.98697 A2 2.07647 0.00014 0.00000 0.00036 0.00036 2.07683 A3 1.75730 -0.00023 0.00000 -0.00285 -0.00284 1.75445 A4 2.07427 -0.00016 0.00000 0.00120 0.00120 2.07547 A5 1.68005 0.00016 0.00000 0.00294 0.00294 1.68298 A6 1.77798 0.00017 0.00000 -0.00098 -0.00098 1.77700 A7 1.27795 -0.00017 0.00000 -0.00224 -0.00224 1.27571 A8 2.10523 -0.00081 0.00000 -0.00186 -0.00186 2.10337 A9 2.06103 0.00040 0.00000 0.00150 0.00150 2.06252 A10 2.06197 0.00042 0.00000 0.00103 0.00103 2.06300 A11 2.07621 0.00010 0.00000 0.00160 0.00160 2.07781 A12 2.07401 0.00003 0.00000 0.00085 0.00085 2.07486 A13 1.98716 -0.00013 0.00000 -0.00050 -0.00051 1.98666 A14 1.98612 0.00008 0.00000 0.00122 0.00122 1.98733 A15 2.07725 0.00000 0.00000 -0.00010 -0.00010 2.07715 A16 2.07592 -0.00029 0.00000 -0.00265 -0.00265 2.07327 A17 2.10309 0.00005 0.00000 0.00079 0.00079 2.10388 A18 2.06229 0.00012 0.00000 0.00077 0.00077 2.06306 A19 2.06270 -0.00010 0.00000 -0.00090 -0.00090 2.06180 A20 1.77747 0.00044 0.00000 0.00012 0.00012 1.77759 A21 1.75480 -0.00037 0.00000 0.00049 0.00049 1.75529 A22 1.68381 0.00012 0.00000 -0.00193 -0.00193 1.68188 A23 2.07466 0.00019 0.00000 0.00200 0.00200 2.07666 A24 2.07508 -0.00026 0.00000 0.00134 0.00134 2.07642 A25 1.98869 -0.00006 0.00000 -0.00271 -0.00271 1.98597 A26 1.21461 0.00034 0.00000 0.00005 0.00005 1.21466 D1 1.45566 -0.00024 0.00000 -0.00144 -0.00145 1.45422 D2 -2.24256 -0.00030 0.00000 -0.00044 -0.00045 -2.24300 D3 -0.37055 -0.00004 0.00000 0.00054 0.00054 -0.37001 D4 -3.10244 -0.00024 0.00000 0.00192 0.00192 -3.10052 D5 -0.31729 -0.00010 0.00000 0.00421 0.00422 -0.31308 D6 0.62404 -0.00011 0.00000 0.00129 0.00129 0.62533 D7 -2.87400 0.00003 0.00000 0.00358 0.00358 -2.87041 D8 -1.19220 -0.00035 0.00000 -0.00204 -0.00204 -1.19424 D9 1.59295 -0.00021 0.00000 0.00026 0.00026 1.59321 D10 3.10366 -0.00018 0.00000 -0.00218 -0.00218 3.10148 D11 -1.03734 0.00005 0.00000 0.00020 0.00021 -1.03713 D12 0.98525 -0.00006 0.00000 -0.00302 -0.00302 0.98223 D13 -1.15811 -0.00023 0.00000 -0.00309 -0.00309 -1.16120 D14 0.98408 0.00000 0.00000 -0.00070 -0.00070 0.98338 D15 3.00667 -0.00011 0.00000 -0.00393 -0.00393 3.00274 D16 0.95840 -0.00031 0.00000 -0.00116 -0.00116 0.95724 D17 3.10059 -0.00008 0.00000 0.00122 0.00122 3.10182 D18 -1.16001 -0.00019 0.00000 -0.00200 -0.00200 -1.16201 D19 0.80531 0.00006 0.00000 -0.00140 -0.00140 0.80391 D20 3.10232 -0.00002 0.00000 0.00016 0.00016 3.10247 D21 -0.62692 -0.00006 0.00000 0.00355 0.00355 -0.62337 D22 0.31736 -0.00016 0.00000 -0.00223 -0.00223 0.31512 D23 2.87130 -0.00019 0.00000 0.00116 0.00116 2.87246 D24 3.10222 0.00019 0.00000 0.00013 0.00013 3.10234 D25 0.31737 -0.00004 0.00000 -0.00174 -0.00174 0.31562 D26 -0.62387 -0.00015 0.00000 -0.00230 -0.00230 -0.62617 D27 2.87447 -0.00038 0.00000 -0.00417 -0.00417 2.87030 D28 -1.19440 -0.00048 0.00000 -0.00064 -0.00064 -1.19504 D29 -3.10052 -0.00040 0.00000 -0.00214 -0.00214 -3.10266 D30 0.62630 -0.00015 0.00000 -0.00239 -0.00239 0.62391 D31 1.59036 -0.00021 0.00000 0.00157 0.00157 1.59193 D32 -0.31575 -0.00013 0.00000 0.00006 0.00006 -0.31569 D33 -2.87212 0.00012 0.00000 -0.00019 -0.00019 -2.87231 D34 -0.38258 0.00002 0.00000 0.00081 0.00081 -0.38177 D35 1.53615 0.00039 0.00000 0.00208 0.00208 1.53823 D36 -2.16306 0.00008 0.00000 0.00353 0.00352 -2.15954 Item Value Threshold Converged? Maximum Force 0.000806 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.009069 0.001800 NO RMS Displacement 0.002608 0.001200 NO Predicted change in Energy=-6.747399D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.129099 -4.212162 -0.125466 2 1 0 3.175299 -3.717414 -0.068497 3 1 0 4.108564 -5.234285 0.204610 4 6 0 5.286342 -3.467671 0.065678 5 6 0 6.535721 -4.064047 -0.049033 6 1 0 7.416830 -3.457638 0.067827 7 1 0 6.659299 -5.077860 0.284148 8 1 0 5.223210 -2.397714 -0.027562 9 6 0 6.624960 -4.462600 -2.026806 10 1 0 7.579706 -4.955241 -2.084961 11 1 0 6.642025 -3.441088 -2.358816 12 6 0 5.468983 -5.208927 -2.217838 13 6 0 4.218312 -4.615029 -2.103806 14 1 0 3.339141 -5.224281 -2.221034 15 1 0 4.091046 -3.601906 -2.437499 16 1 0 5.533044 -6.278731 -2.123538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075990 0.000000 3 H 1.074294 1.801797 0.000000 4 C 1.389249 2.129995 2.127766 0.000000 5 C 2.412387 3.378309 2.706452 1.389162 0.000000 6 H 3.378735 4.251666 3.757634 2.130514 1.075985 7 H 2.705389 3.756785 2.556764 2.127311 1.074289 8 H 2.121057 2.436642 3.056546 1.075865 2.121276 9 C 3.147561 4.036142 3.450646 2.675869 2.019503 10 H 4.037138 4.999715 4.167593 3.478166 2.455430 11 H 3.449232 4.164145 4.025559 2.777905 2.394676 12 C 2.677098 3.479262 2.778423 2.877460 2.674396 13 C 2.020914 2.456842 2.392552 2.676524 3.145800 14 H 2.457606 2.632661 2.544771 3.479414 4.035078 15 H 2.391518 2.542460 3.105754 2.777165 3.448880 16 H 3.199073 4.042586 2.922376 3.571497 3.195896 6 7 8 9 10 6 H 0.000000 7 H 1.801602 0.000000 8 H 2.438136 3.056582 0.000000 9 C 2.454485 2.391701 3.197754 0.000000 10 H 2.627516 2.544576 4.040657 1.075927 0.000000 11 H 2.547389 3.108790 2.921713 1.074248 1.801916 12 C 3.476404 2.773800 3.572203 1.389165 2.130062 13 C 4.035600 3.446006 3.199546 2.412700 3.378620 14 H 4.998746 4.161830 4.043577 3.378534 4.251270 15 H 4.166330 4.022651 2.922271 2.707431 3.758530 16 H 4.038477 2.916761 4.421697 2.121313 2.437609 11 12 13 14 15 11 H 0.000000 12 C 2.126301 0.000000 13 C 2.705097 1.389208 0.000000 14 H 3.756036 2.129901 1.076044 0.000000 15 H 2.557253 2.128257 1.074228 1.801199 0.000000 16 H 3.055717 1.075861 2.120570 2.436100 3.056685 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.988654 -1.197797 -0.255864 2 1 0 1.319583 -2.113622 0.201853 3 1 0 0.836009 -1.272844 -1.316607 4 6 0 1.411802 0.013016 0.277888 5 6 0 0.965151 1.214475 -0.257623 6 1 0 1.279052 2.137847 0.196902 7 1 0 0.809536 1.283782 -1.318320 8 1 0 1.803077 0.017318 1.280071 9 6 0 -0.987436 1.197720 0.257662 10 1 0 -1.318564 2.114581 -0.197681 11 1 0 -0.836566 1.269191 1.318859 12 6 0 -1.411374 -0.011948 -0.277836 13 6 0 -0.966338 -1.214886 0.255810 14 1 0 -1.281945 -2.136529 -0.201178 15 1 0 -0.811243 -1.287936 1.316270 16 1 0 -1.801694 -0.015269 -1.280391 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5897389 4.0363108 2.4725296 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7810536405 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.000069 0.000363 -0.007882 Ang= 0.90 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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(RHF) = -231.619320039 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000164338 0.000099167 0.000052534 2 1 -0.000009335 -0.000043821 0.000072580 3 1 0.000023722 0.000056891 -0.000015259 4 6 -0.000321521 0.000081095 0.000190298 5 6 0.000269760 0.000008808 -0.000332995 6 1 -0.000053995 0.000038739 0.000167751 7 1 0.000005885 0.000053189 0.000041616 8 1 0.000036229 -0.000012526 -0.000009399 9 6 -0.000132152 -0.000024037 0.000109976 10 1 0.000039367 0.000010685 -0.000087876 11 1 0.000142094 0.000081533 0.000205582 12 6 -0.000410102 -0.000223567 -0.000209982 13 6 0.000010839 -0.000118606 -0.000116119 14 1 0.000022802 0.000009407 0.000038215 15 1 0.000152129 -0.000007645 -0.000085856 16 1 0.000059940 -0.000009312 -0.000021068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410102 RMS 0.000133451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000408205 RMS 0.000125627 Search for a saddle point. Step number 20 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 12 13 14 15 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15629 0.00423 0.00722 0.01725 0.01961 Eigenvalues --- 0.02369 0.02912 0.03552 0.03737 0.04704 Eigenvalues --- 0.05478 0.06372 0.07019 0.07124 0.08260 Eigenvalues --- 0.09000 0.10695 0.12953 0.13139 0.14181 Eigenvalues --- 0.14494 0.15092 0.16244 0.18273 0.20569 Eigenvalues --- 0.31520 0.33275 0.35999 0.37257 0.38871 Eigenvalues --- 0.39568 0.39646 0.39838 0.40079 0.40361 Eigenvalues --- 0.40419 0.40519 0.47779 0.49274 0.55300 Eigenvalues --- 0.73700 1.45423 Eigenvectors required to have negative eigenvalues: R4 D29 D21 R6 D2 1 -0.45339 -0.23730 0.21766 -0.21719 -0.21328 R13 R12 D25 R5 D23 1 0.20690 -0.20201 -0.19696 -0.18897 0.18833 RFO step: Lambda0=3.607261736D-07 Lambda=-4.96917517D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00175461 RMS(Int)= 0.00000213 Iteration 2 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 -0.00001 0.00000 0.00003 0.00003 2.03336 R2 2.03012 -0.00003 0.00000 -0.00012 -0.00012 2.03001 R3 2.62530 0.00005 0.00000 0.00021 0.00021 2.62551 R4 3.81897 0.00018 0.00000 -0.00106 -0.00106 3.81792 R5 4.80892 0.00003 0.00000 0.00499 0.00499 4.81391 R6 2.62514 0.00017 0.00000 -0.00010 -0.00010 2.62504 R7 2.03309 -0.00001 0.00000 -0.00002 -0.00002 2.03307 R8 2.03332 0.00000 0.00000 -0.00004 -0.00004 2.03327 R9 2.03011 -0.00004 0.00000 -0.00012 -0.00012 2.03000 R10 2.03321 0.00003 0.00000 0.00016 0.00016 2.03336 R11 2.03003 0.00002 0.00000 -0.00003 -0.00003 2.03000 R12 2.62514 0.00011 0.00000 0.00003 0.00003 2.62517 R13 2.62522 -0.00020 0.00000 0.00026 0.00026 2.62548 R14 2.03308 0.00001 0.00000 0.00001 0.00001 2.03310 R15 2.03343 -0.00008 0.00000 0.00001 0.00001 2.03343 R16 2.03000 0.00000 0.00000 0.00004 0.00004 2.03003 A1 1.98697 0.00001 0.00000 -0.00025 -0.00025 1.98673 A2 2.07683 -0.00018 0.00000 -0.00056 -0.00056 2.07627 A3 1.75445 0.00003 0.00000 -0.00013 -0.00013 1.75432 A4 2.07547 0.00012 0.00000 -0.00037 -0.00037 2.07510 A5 1.68298 -0.00014 0.00000 0.00197 0.00197 1.68495 A6 1.77700 0.00020 0.00000 0.00032 0.00032 1.77733 A7 1.27571 0.00011 0.00000 -0.00220 -0.00220 1.27350 A8 2.10337 0.00041 0.00000 0.00025 0.00025 2.10362 A9 2.06252 -0.00014 0.00000 0.00024 0.00024 2.06276 A10 2.06300 -0.00025 0.00000 -0.00021 -0.00021 2.06279 A11 2.07781 -0.00016 0.00000 -0.00060 -0.00060 2.07720 A12 2.07486 0.00001 0.00000 -0.00036 -0.00036 2.07450 A13 1.98666 0.00003 0.00000 0.00023 0.00023 1.98689 A14 1.98733 -0.00013 0.00000 -0.00091 -0.00091 1.98642 A15 2.07715 -0.00009 0.00000 -0.00020 -0.00020 2.07695 A16 2.07327 0.00031 0.00000 0.00218 0.00218 2.07545 A17 2.10388 -0.00001 0.00000 -0.00015 -0.00015 2.10373 A18 2.06306 -0.00013 0.00000 -0.00067 -0.00067 2.06239 A19 2.06180 0.00011 0.00000 0.00078 0.00078 2.06259 A20 1.77759 0.00005 0.00000 0.00072 0.00072 1.77831 A21 1.75529 0.00008 0.00000 0.00063 0.00063 1.75592 A22 1.68188 -0.00008 0.00000 -0.00003 -0.00003 1.68184 A23 2.07666 -0.00013 0.00000 0.00038 0.00038 2.07704 A24 2.07642 0.00004 0.00000 -0.00136 -0.00136 2.07506 A25 1.98597 0.00007 0.00000 0.00022 0.00022 1.98619 A26 1.21466 -0.00006 0.00000 -0.00108 -0.00108 1.21358 D1 1.45422 0.00000 0.00000 0.00045 0.00045 1.45467 D2 -2.24300 -0.00015 0.00000 -0.00178 -0.00178 -2.24478 D3 -0.37001 0.00003 0.00000 -0.00030 -0.00030 -0.37031 D4 -3.10052 -0.00002 0.00000 -0.00048 -0.00048 -3.10100 D5 -0.31308 -0.00002 0.00000 0.00038 0.00038 -0.31270 D6 0.62533 0.00007 0.00000 0.00176 0.00176 0.62709 D7 -2.87041 0.00007 0.00000 0.00263 0.00263 -2.86779 D8 -1.19424 0.00007 0.00000 -0.00066 -0.00066 -1.19489 D9 1.59321 0.00007 0.00000 0.00021 0.00021 1.59341 D10 3.10148 0.00013 0.00000 0.00076 0.00076 3.10224 D11 -1.03713 0.00003 0.00000 0.00166 0.00166 -1.03547 D12 0.98223 0.00010 0.00000 0.00202 0.00202 0.98425 D13 -1.16120 0.00011 0.00000 0.00099 0.00099 -1.16021 D14 0.98338 0.00001 0.00000 0.00189 0.00189 0.98527 D15 3.00274 0.00008 0.00000 0.00225 0.00225 3.00499 D16 0.95724 0.00024 0.00000 0.00130 0.00130 0.95854 D17 3.10182 0.00015 0.00000 0.00220 0.00220 3.10402 D18 -1.16201 0.00021 0.00000 0.00256 0.00256 -1.15944 D19 0.80391 0.00004 0.00000 0.00070 0.00070 0.80462 D20 3.10247 0.00016 0.00000 0.00131 0.00131 3.10379 D21 -0.62337 -0.00005 0.00000 0.00005 0.00005 -0.62332 D22 0.31512 0.00014 0.00000 0.00036 0.00036 0.31549 D23 2.87246 -0.00007 0.00000 -0.00090 -0.00090 2.87156 D24 3.10234 0.00002 0.00000 -0.00066 -0.00066 3.10169 D25 0.31562 0.00008 0.00000 -0.00070 -0.00070 0.31493 D26 -0.62617 0.00014 0.00000 0.00100 0.00100 -0.62517 D27 2.87030 0.00020 0.00000 0.00096 0.00096 2.87126 D28 -1.19504 0.00026 0.00000 0.00133 0.00133 -1.19371 D29 -3.10266 0.00018 0.00000 -0.00008 -0.00008 -3.10274 D30 0.62391 0.00020 0.00000 0.00125 0.00125 0.62516 D31 1.59193 0.00015 0.00000 0.00108 0.00108 1.59301 D32 -0.31569 0.00007 0.00000 -0.00032 -0.00032 -0.31602 D33 -2.87231 0.00010 0.00000 0.00100 0.00100 -2.87131 D34 -0.38177 -0.00001 0.00000 -0.00014 -0.00014 -0.38191 D35 1.53823 0.00005 0.00000 0.00130 0.00130 1.53953 D36 -2.15954 0.00002 0.00000 -0.00047 -0.00047 -2.16001 Item Value Threshold Converged? Maximum Force 0.000408 0.000450 YES RMS Force 0.000126 0.000300 YES Maximum Displacement 0.005983 0.001800 NO RMS Displacement 0.001755 0.001200 NO Predicted change in Energy=-2.304371D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.129401 -4.212850 -0.125721 2 1 0 3.175445 -3.718412 -0.068344 3 1 0 4.109477 -5.234351 0.206117 4 6 0 5.286125 -3.467339 0.065398 5 6 0 6.536097 -4.062403 -0.049048 6 1 0 7.416163 -3.454774 0.069132 7 1 0 6.660307 -5.075998 0.284362 8 1 0 5.222226 -2.397380 -0.027174 9 6 0 6.624631 -4.464314 -2.027253 10 1 0 7.579049 -4.957698 -2.086039 11 1 0 6.644005 -3.441761 -2.355853 12 6 0 5.468185 -5.209700 -2.219208 13 6 0 4.217830 -4.615105 -2.103651 14 1 0 3.337970 -5.223220 -2.221631 15 1 0 4.092244 -3.601631 -2.436977 16 1 0 5.532428 -6.279657 -2.126704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076008 0.000000 3 H 1.074233 1.801615 0.000000 4 C 1.389361 2.129764 2.127589 0.000000 5 C 2.412612 3.378266 2.706853 1.389110 0.000000 6 H 3.378676 4.251128 3.757636 2.130078 1.075962 7 H 2.705305 3.756555 2.556937 2.126994 1.074228 8 H 2.121299 2.436418 3.056311 1.075855 2.121093 9 C 3.147257 4.036159 3.450637 2.676703 2.020561 10 H 4.037043 4.999865 4.167546 3.479562 2.457364 11 H 3.448377 4.164150 4.025035 2.776139 2.391274 12 C 2.677450 3.479485 2.780089 2.878957 2.676999 13 C 2.020355 2.456237 2.393791 2.676452 3.146623 14 H 2.457652 2.632017 2.547413 3.479789 4.036785 15 H 2.390998 2.542554 3.106769 2.775836 3.447743 16 H 3.200642 4.043785 2.925664 3.574229 3.200035 6 7 8 9 10 6 H 0.000000 7 H 1.801669 0.000000 8 H 2.437358 3.056162 0.000000 9 C 2.457747 2.391441 3.199886 0.000000 10 H 2.632504 2.544972 4.043361 1.076010 0.000000 11 H 2.544985 3.105114 2.921461 1.074229 1.801436 12 C 3.480070 2.776129 3.574164 1.389178 2.130020 13 C 4.036915 3.446842 3.199824 2.412729 3.378679 14 H 5.000666 4.164084 4.043691 3.378737 4.251546 15 H 4.165403 4.021739 2.921340 2.706488 3.757643 16 H 4.043528 2.921326 4.424514 2.120912 2.436778 11 12 13 14 15 11 H 0.000000 12 C 2.127637 0.000000 13 C 2.706782 1.389346 0.000000 14 H 3.757857 2.130259 1.076047 0.000000 15 H 2.558051 2.127562 1.074247 1.801348 0.000000 16 H 3.056431 1.075868 2.121186 2.437359 3.056504 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980949 -1.203412 -0.256762 2 1 0 1.306821 -2.121325 0.200444 3 1 0 0.829065 -1.276968 -1.317656 4 6 0 1.412190 0.004434 0.277526 5 6 0 0.973306 1.209188 -0.256868 6 1 0 1.294837 2.129786 0.197899 7 1 0 0.817772 1.279944 -1.317419 8 1 0 1.804700 0.005758 1.279223 9 6 0 -0.980878 1.203407 0.256746 10 1 0 -1.307576 2.121799 -0.198910 11 1 0 -0.825598 1.276595 1.317170 12 6 0 -1.412830 -0.004183 -0.277070 13 6 0 -0.973134 -1.209310 0.256426 14 1 0 -1.294714 -2.129727 -0.198873 15 1 0 -0.817498 -1.281443 1.316889 16 1 0 -1.805421 -0.005166 -1.278751 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5901222 4.0337538 2.4712418 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7533819559 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000028 -0.000189 0.002977 Ang= 0.34 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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(RHF) = -231.619321467 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000008475 0.000105901 -0.000119854 2 1 -0.000022281 -0.000055074 0.000085414 3 1 0.000030017 -0.000040691 -0.000118168 4 6 -0.000003348 0.000056786 0.000121003 5 6 -0.000082000 -0.000144042 0.000117485 6 1 0.000020093 -0.000009051 -0.000040957 7 1 0.000046895 0.000016144 0.000062928 8 1 -0.000001308 -0.000004569 -0.000064249 9 6 0.000020034 0.000106607 -0.000067270 10 1 -0.000010743 0.000007153 0.000000090 11 1 -0.000037939 -0.000028802 -0.000077469 12 6 0.000014492 -0.000065485 0.000084337 13 6 -0.000045895 0.000076912 0.000084748 14 1 0.000041012 0.000003756 0.000028672 15 1 0.000040509 -0.000025753 -0.000077456 16 1 -0.000018014 0.000000205 -0.000019254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144042 RMS 0.000062574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177083 RMS 0.000072428 Search for a saddle point. Step number 21 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 12 13 14 15 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.15889 0.00335 0.01308 0.01815 0.01875 Eigenvalues --- 0.02282 0.02862 0.03570 0.04167 0.05005 Eigenvalues --- 0.05528 0.06372 0.06978 0.07161 0.08250 Eigenvalues --- 0.09041 0.10871 0.13081 0.13180 0.14308 Eigenvalues --- 0.14494 0.15098 0.16280 0.18474 0.20533 Eigenvalues --- 0.31648 0.33281 0.36125 0.37328 0.38918 Eigenvalues --- 0.39580 0.39651 0.39858 0.40103 0.40365 Eigenvalues --- 0.40420 0.40523 0.48926 0.49549 0.55861 Eigenvalues --- 0.74564 1.45521 Eigenvectors required to have negative eigenvalues: R4 D29 D2 D21 R6 1 -0.45378 -0.23601 -0.22558 0.21948 -0.21641 R13 D25 R12 D23 D26 1 0.20674 -0.20078 -0.20075 0.18786 0.18395 RFO step: Lambda0=5.626123985D-08 Lambda=-1.71480486D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00123997 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03336 0.00000 0.00000 -0.00003 -0.00003 2.03333 R2 2.03001 0.00002 0.00000 0.00006 0.00006 2.03007 R3 2.62551 -0.00003 0.00000 -0.00011 -0.00011 2.62540 R4 3.81792 0.00011 0.00000 -0.00028 -0.00028 3.81764 R5 4.81391 -0.00008 0.00000 -0.00063 -0.00063 4.81329 R6 2.62504 0.00003 0.00000 0.00031 0.00031 2.62535 R7 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R8 2.03327 0.00001 0.00000 0.00005 0.00005 2.03332 R9 2.03000 0.00001 0.00000 0.00008 0.00008 2.03008 R10 2.03336 -0.00001 0.00000 -0.00004 -0.00004 2.03333 R11 2.03000 0.00000 0.00000 0.00004 0.00004 2.03004 R12 2.62517 0.00000 0.00000 0.00021 0.00021 2.62538 R13 2.62548 -0.00003 0.00000 -0.00008 -0.00008 2.62540 R14 2.03310 0.00000 0.00000 -0.00002 -0.00002 2.03307 R15 2.03343 -0.00003 0.00000 -0.00006 -0.00006 2.03337 R16 2.03003 0.00000 0.00000 0.00001 0.00001 2.03004 A1 1.98673 0.00001 0.00000 -0.00009 -0.00009 1.98664 A2 2.07627 0.00005 0.00000 0.00085 0.00085 2.07711 A3 1.75432 -0.00006 0.00000 0.00056 0.00056 1.75488 A4 2.07510 -0.00011 0.00000 -0.00063 -0.00063 2.07446 A5 1.68495 -0.00002 0.00000 -0.00077 -0.00077 1.68418 A6 1.77733 0.00015 0.00000 -0.00007 -0.00007 1.77725 A7 1.27350 0.00002 0.00000 -0.00016 -0.00016 1.27334 A8 2.10362 -0.00014 0.00000 -0.00051 -0.00051 2.10311 A9 2.06276 0.00003 0.00000 -0.00022 -0.00022 2.06254 A10 2.06279 0.00011 0.00000 0.00024 0.00024 2.06303 A11 2.07720 0.00002 0.00000 -0.00017 -0.00017 2.07703 A12 2.07450 0.00002 0.00000 -0.00009 -0.00009 2.07441 A13 1.98689 -0.00004 0.00000 -0.00026 -0.00026 1.98663 A14 1.98642 0.00003 0.00000 0.00009 0.00009 1.98651 A15 2.07695 0.00003 0.00000 0.00006 0.00005 2.07700 A16 2.07545 -0.00010 0.00000 -0.00098 -0.00099 2.07446 A17 2.10373 -0.00014 0.00000 -0.00073 -0.00073 2.10300 A18 2.06239 0.00012 0.00000 0.00045 0.00045 2.06284 A19 2.06259 0.00003 0.00000 0.00013 0.00013 2.06272 A20 1.77831 0.00010 0.00000 -0.00077 -0.00077 1.77754 A21 1.75592 -0.00008 0.00000 -0.00036 -0.00036 1.75556 A22 1.68184 0.00009 0.00000 0.00124 0.00124 1.68308 A23 2.07704 0.00001 0.00000 0.00033 0.00033 2.07738 A24 2.07506 -0.00009 0.00000 -0.00068 -0.00068 2.07437 A25 1.98619 0.00002 0.00000 0.00032 0.00032 1.98652 A26 1.21358 0.00008 0.00000 -0.00047 -0.00047 1.21311 D1 1.45467 -0.00007 0.00000 -0.00047 -0.00047 1.45420 D2 -2.24478 -0.00013 0.00000 0.00004 0.00004 -2.24474 D3 -0.37031 0.00000 0.00000 -0.00070 -0.00070 -0.37101 D4 -3.10100 -0.00016 0.00000 -0.00106 -0.00106 -3.10206 D5 -0.31270 -0.00013 0.00000 -0.00257 -0.00257 -0.31526 D6 0.62709 -0.00007 0.00000 -0.00126 -0.00126 0.62583 D7 -2.86779 -0.00005 0.00000 -0.00277 -0.00277 -2.87056 D8 -1.19489 -0.00010 0.00000 -0.00007 -0.00007 -1.19496 D9 1.59341 -0.00007 0.00000 -0.00158 -0.00158 1.59183 D10 3.10224 -0.00003 0.00000 0.00261 0.00261 3.10485 D11 -1.03547 -0.00001 0.00000 0.00256 0.00256 -1.03291 D12 0.98425 0.00002 0.00000 0.00314 0.00314 0.98739 D13 -1.16021 -0.00003 0.00000 0.00244 0.00244 -1.15777 D14 0.98527 -0.00001 0.00000 0.00239 0.00239 0.98766 D15 3.00499 0.00001 0.00000 0.00297 0.00297 3.00796 D16 0.95854 -0.00012 0.00000 0.00151 0.00151 0.96005 D17 3.10402 -0.00010 0.00000 0.00146 0.00146 3.10549 D18 -1.15944 -0.00007 0.00000 0.00204 0.00204 -1.15740 D19 0.80462 0.00002 0.00000 0.00210 0.00210 0.80672 D20 3.10379 -0.00004 0.00000 -0.00097 -0.00097 3.10282 D21 -0.62332 -0.00005 0.00000 -0.00201 -0.00201 -0.62533 D22 0.31549 -0.00005 0.00000 0.00063 0.00063 0.31612 D23 2.87156 -0.00006 0.00000 -0.00041 -0.00041 2.87115 D24 3.10169 0.00004 0.00000 0.00073 0.00073 3.10242 D25 0.31493 -0.00003 0.00000 0.00114 0.00114 0.31607 D26 -0.62517 -0.00003 0.00000 -0.00078 -0.00078 -0.62594 D27 2.87126 -0.00010 0.00000 -0.00037 -0.00037 2.87089 D28 -1.19371 -0.00018 0.00000 -0.00144 -0.00144 -1.19515 D29 -3.10274 -0.00015 0.00000 -0.00063 -0.00063 -3.10336 D30 0.62516 -0.00004 0.00000 -0.00068 -0.00068 0.62448 D31 1.59301 -0.00009 0.00000 -0.00179 -0.00179 1.59122 D32 -0.31602 -0.00007 0.00000 -0.00097 -0.00097 -0.31699 D33 -2.87131 0.00004 0.00000 -0.00103 -0.00103 -2.87233 D34 -0.38191 0.00000 0.00000 -0.00081 -0.00081 -0.38271 D35 1.53953 0.00008 0.00000 -0.00185 -0.00185 1.53768 D36 -2.16001 -0.00006 0.00000 -0.00212 -0.00212 -2.16213 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.003809 0.001800 NO RMS Displacement 0.001240 0.001200 NO Predicted change in Energy=-8.293161D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.129565 -4.213283 -0.125788 2 1 0 3.174950 -3.720289 -0.067243 3 1 0 4.111169 -5.235296 0.204658 4 6 0 5.285928 -3.467393 0.065625 5 6 0 6.535992 -4.062530 -0.049431 6 1 0 7.416029 -3.454677 0.068045 7 1 0 6.660584 -5.075740 0.285150 8 1 0 5.221609 -2.397537 -0.027791 9 6 0 6.624418 -4.464272 -2.026647 10 1 0 7.578871 -4.957575 -2.085202 11 1 0 6.643259 -3.442308 -2.357177 12 6 0 5.467924 -5.209825 -2.218478 13 6 0 4.218032 -4.614185 -2.103839 14 1 0 3.337561 -5.221310 -2.222060 15 1 0 4.094187 -3.600678 -2.437728 16 1 0 5.531503 -6.279698 -2.124689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 H 1.074264 1.801578 0.000000 4 C 1.389304 2.130220 2.127174 0.000000 5 C 2.412353 3.378469 2.705496 1.389275 0.000000 6 H 3.378446 4.251541 3.756510 2.130140 1.075988 7 H 2.705320 3.756470 2.555671 2.127122 1.074273 8 H 2.121108 2.437221 3.056140 1.075852 2.121384 9 C 3.146514 4.036286 3.448133 2.676364 2.019554 10 H 4.036209 4.999756 4.164799 3.479121 2.456230 11 H 3.448500 4.165362 4.023591 2.777219 2.392044 12 C 2.676499 3.479118 2.777233 2.878596 2.676158 13 C 2.020206 2.456582 2.392982 2.676212 3.146086 14 H 2.457182 2.631111 2.547082 3.479348 4.036465 15 H 2.391987 2.545290 3.107164 2.775750 3.446691 16 H 3.198609 4.041906 2.921298 3.573071 3.198676 6 7 8 9 10 6 H 0.000000 7 H 1.801575 0.000000 8 H 2.437664 3.056362 0.000000 9 C 2.456352 2.391569 3.199170 0.000000 10 H 2.630911 2.544756 4.042699 1.075991 0.000000 11 H 2.545394 3.106491 2.922101 1.074251 1.801492 12 C 3.479058 2.776430 3.573338 1.389290 2.130139 13 C 4.035929 3.447660 3.198542 2.412286 3.378388 14 H 4.999947 4.165306 4.042048 3.378568 4.251706 15 H 4.163514 4.021972 2.920004 2.704968 3.756124 16 H 4.042309 2.920900 4.423142 2.121284 2.437475 11 12 13 14 15 11 H 0.000000 12 C 2.127150 0.000000 13 C 2.705402 1.389302 0.000000 14 H 3.756427 2.130397 1.076015 0.000000 15 H 2.555257 2.127106 1.074251 1.801512 0.000000 16 H 3.056278 1.075856 2.121220 2.437837 3.056308 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979663 -1.204000 -0.257054 2 1 0 1.305152 -2.122939 0.198323 3 1 0 0.826369 -1.275863 -1.317894 4 6 0 1.412226 0.003108 0.277686 5 6 0 0.973837 1.208346 -0.256448 6 1 0 1.295492 2.128591 0.199005 7 1 0 0.819768 1.279799 -1.317211 8 1 0 1.803761 0.003542 1.279763 9 6 0 -0.979486 1.204019 0.256493 10 1 0 -1.305110 2.122777 -0.199149 11 1 0 -0.826315 1.276320 1.317307 12 6 0 -1.412267 -0.003212 -0.277755 13 6 0 -0.974040 -1.208262 0.257009 14 1 0 -1.296016 -2.128919 -0.197446 15 1 0 -0.819264 -1.278927 1.317700 16 1 0 -1.803432 -0.004372 -1.279981 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907469 4.0352898 2.4723220 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7768707291 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000030 0.000073 0.000409 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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(RHF) = -231.619322231 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000080251 0.000056781 0.000080828 2 1 0.000004025 -0.000001532 0.000031205 3 1 -0.000026144 -0.000011811 -0.000076948 4 6 -0.000151600 0.000060494 0.000011504 5 6 0.000025806 -0.000042360 0.000007777 6 1 0.000006631 -0.000006848 0.000015612 7 1 0.000028275 0.000022331 0.000011929 8 1 0.000036011 0.000005580 -0.000000217 9 6 0.000021839 0.000025606 0.000000504 10 1 0.000004212 0.000001378 -0.000018519 11 1 0.000017136 0.000007833 0.000018008 12 6 -0.000132185 -0.000064139 0.000012564 13 6 0.000081155 -0.000036081 -0.000081076 14 1 0.000027967 -0.000006507 0.000029751 15 1 -0.000029138 -0.000008474 -0.000008940 16 1 0.000005758 -0.000002251 -0.000033980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151600 RMS 0.000045327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119071 RMS 0.000032566 Search for a saddle point. Step number 22 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 12 13 14 15 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.15760 0.00455 0.01442 0.01727 0.02057 Eigenvalues --- 0.02286 0.02845 0.03605 0.04264 0.04995 Eigenvalues --- 0.05512 0.06374 0.06938 0.07181 0.08223 Eigenvalues --- 0.09088 0.10876 0.13093 0.13225 0.14317 Eigenvalues --- 0.14501 0.15112 0.16303 0.18513 0.20527 Eigenvalues --- 0.31739 0.33278 0.36153 0.37373 0.38939 Eigenvalues --- 0.39587 0.39656 0.39863 0.40116 0.40368 Eigenvalues --- 0.40421 0.40526 0.49079 0.49981 0.56165 Eigenvalues --- 0.75129 1.45235 Eigenvectors required to have negative eigenvalues: R4 D29 D2 D21 R6 1 -0.45314 -0.22944 -0.22158 0.22137 -0.21777 R13 D25 R12 D26 D23 1 0.20649 -0.20627 -0.20095 0.19282 0.18659 RFO step: Lambda0=1.567999397D-08 Lambda=-2.25844355D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023580 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R2 2.03007 0.00002 0.00000 -0.00006 -0.00006 2.03000 R3 2.62540 -0.00002 0.00000 -0.00001 -0.00001 2.62539 R4 3.81764 0.00012 0.00000 -0.00003 -0.00003 3.81761 R5 4.81329 -0.00003 0.00000 -0.00159 -0.00159 4.81170 R6 2.62535 0.00006 0.00000 -0.00001 -0.00001 2.62534 R7 2.03306 0.00000 0.00000 0.00000 0.00000 2.03307 R8 2.03332 0.00000 0.00000 0.00000 0.00000 2.03333 R9 2.03008 -0.00001 0.00000 -0.00003 -0.00003 2.03006 R10 2.03333 0.00000 0.00000 0.00001 0.00001 2.03334 R11 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R12 2.62538 0.00005 0.00000 -0.00004 -0.00004 2.62534 R13 2.62540 -0.00006 0.00000 -0.00003 -0.00003 2.62537 R14 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03307 R15 2.03337 -0.00003 0.00000 0.00001 0.00001 2.03338 R16 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 A1 1.98664 0.00001 0.00000 0.00010 0.00010 1.98674 A2 2.07711 -0.00004 0.00000 -0.00020 -0.00020 2.07691 A3 1.75488 -0.00001 0.00000 0.00017 0.00017 1.75505 A4 2.07446 0.00001 0.00000 0.00022 0.00022 2.07469 A5 1.68418 -0.00006 0.00000 -0.00048 -0.00048 1.68370 A6 1.77725 0.00010 0.00000 0.00009 0.00009 1.77735 A7 1.27334 0.00005 0.00000 0.00051 0.00051 1.27385 A8 2.10311 0.00003 0.00000 0.00006 0.00006 2.10318 A9 2.06254 0.00002 0.00000 0.00015 0.00015 2.06269 A10 2.06303 -0.00004 0.00000 -0.00012 -0.00012 2.06291 A11 2.07703 -0.00001 0.00000 0.00010 0.00010 2.07713 A12 2.07441 0.00003 0.00000 0.00019 0.00019 2.07460 A13 1.98663 -0.00003 0.00000 -0.00005 -0.00005 1.98658 A14 1.98651 -0.00002 0.00000 -0.00004 -0.00004 1.98648 A15 2.07700 -0.00001 0.00000 0.00007 0.00007 2.07707 A16 2.07446 0.00003 0.00000 0.00026 0.00026 2.07472 A17 2.10300 0.00001 0.00000 0.00008 0.00008 2.10308 A18 2.06284 -0.00001 0.00000 -0.00004 -0.00004 2.06280 A19 2.06272 0.00001 0.00000 0.00003 0.00003 2.06275 A20 1.77754 0.00007 0.00000 0.00005 0.00005 1.77759 A21 1.75556 -0.00001 0.00000 -0.00024 -0.00024 1.75532 A22 1.68308 -0.00002 0.00000 -0.00007 -0.00007 1.68301 A23 2.07738 -0.00005 0.00000 -0.00020 -0.00020 2.07718 A24 2.07437 0.00002 0.00000 0.00030 0.00030 2.07467 A25 1.98652 0.00000 0.00000 0.00005 0.00005 1.98656 A26 1.21311 0.00002 0.00000 0.00028 0.00028 1.21339 D1 1.45420 -0.00003 0.00000 -0.00002 -0.00002 1.45419 D2 -2.24474 -0.00007 0.00000 0.00013 0.00013 -2.24461 D3 -0.37101 0.00001 0.00000 0.00001 0.00000 -0.37100 D4 -3.10206 -0.00005 0.00000 -0.00028 -0.00028 -3.10234 D5 -0.31526 -0.00003 0.00000 -0.00002 -0.00002 -0.31528 D6 0.62583 -0.00002 0.00000 -0.00054 -0.00054 0.62529 D7 -2.87056 0.00000 0.00000 -0.00028 -0.00028 -2.87084 D8 -1.19496 -0.00001 0.00000 -0.00010 -0.00010 -1.19506 D9 1.59183 0.00000 0.00000 0.00016 0.00016 1.59199 D10 3.10485 0.00003 0.00000 -0.00008 -0.00008 3.10477 D11 -1.03291 0.00000 0.00000 -0.00037 -0.00037 -1.03327 D12 0.98739 -0.00001 0.00000 -0.00039 -0.00039 0.98701 D13 -1.15777 0.00002 0.00000 -0.00007 -0.00007 -1.15784 D14 0.98766 -0.00001 0.00000 -0.00035 -0.00035 0.98731 D15 3.00796 -0.00001 0.00000 -0.00038 -0.00038 3.00759 D16 0.96005 0.00004 0.00000 0.00004 0.00004 0.96009 D17 3.10549 0.00001 0.00000 -0.00025 -0.00025 3.10524 D18 -1.15740 0.00001 0.00000 -0.00027 -0.00027 -1.15767 D19 0.80672 0.00002 0.00000 -0.00007 -0.00007 0.80665 D20 3.10282 0.00002 0.00000 -0.00011 -0.00011 3.10271 D21 -0.62533 0.00000 0.00000 0.00029 0.00029 -0.62504 D22 0.31612 -0.00001 0.00000 -0.00043 -0.00043 0.31569 D23 2.87115 -0.00003 0.00000 -0.00003 -0.00003 2.87113 D24 3.10242 0.00002 0.00000 -0.00002 -0.00002 3.10240 D25 0.31607 0.00000 0.00000 -0.00022 -0.00022 0.31586 D26 -0.62594 0.00003 0.00000 0.00051 0.00051 -0.62544 D27 2.87089 0.00000 0.00000 0.00031 0.00031 2.87120 D28 -1.19515 0.00000 0.00000 -0.00006 -0.00006 -1.19521 D29 -3.10336 -0.00001 0.00000 0.00028 0.00028 -3.10308 D30 0.62448 0.00003 0.00000 -0.00001 -0.00001 0.62447 D31 1.59122 0.00002 0.00000 0.00013 0.00013 1.59135 D32 -0.31699 0.00000 0.00000 0.00047 0.00047 -0.31652 D33 -2.87233 0.00004 0.00000 0.00018 0.00018 -2.87216 D34 -0.38271 0.00000 0.00000 -0.00001 -0.00001 -0.38272 D35 1.53768 0.00006 0.00000 -0.00018 -0.00018 1.53750 D36 -2.16213 0.00003 0.00000 0.00018 0.00018 -2.16195 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.001013 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-1.050839D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,13) 2.0202 -DE/DX = 0.0001 ! ! R5 R(3,14) 2.5471 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3893 -DE/DX = 0.0001 ! ! R7 R(4,8) 1.0759 -DE/DX = 0.0 ! ! R8 R(5,6) 1.076 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0743 -DE/DX = 0.0 ! ! R10 R(9,10) 1.076 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0743 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3893 -DE/DX = 0.0001 ! ! R13 R(12,13) 1.3893 -DE/DX = -0.0001 ! ! R14 R(12,16) 1.0759 -DE/DX = 0.0 ! ! R15 R(13,14) 1.076 -DE/DX = 0.0 ! ! R16 R(13,15) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.826 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0097 -DE/DX = 0.0 ! ! A3 A(2,1,13) 100.5474 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.8579 -DE/DX = 0.0 ! ! A5 A(3,1,13) 96.4964 -DE/DX = -0.0001 ! ! A6 A(4,1,13) 101.8292 -DE/DX = 0.0001 ! ! A7 A(1,3,14) 72.957 -DE/DX = 0.0001 ! ! A8 A(1,4,5) 120.4995 -DE/DX = 0.0 ! ! A9 A(1,4,8) 118.1749 -DE/DX = 0.0 ! ! A10 A(5,4,8) 118.2028 -DE/DX = 0.0 ! ! A11 A(4,5,6) 119.0051 -DE/DX = 0.0 ! ! A12 A(4,5,7) 118.8549 -DE/DX = 0.0 ! ! A13 A(6,5,7) 113.8256 -DE/DX = 0.0 ! ! A14 A(10,9,11) 113.8189 -DE/DX = 0.0 ! ! A15 A(10,9,12) 119.0035 -DE/DX = 0.0 ! ! A16 A(11,9,12) 118.8579 -DE/DX = 0.0 ! ! A17 A(9,12,13) 120.4931 -DE/DX = 0.0 ! ! A18 A(9,12,16) 118.192 -DE/DX = 0.0 ! ! A19 A(13,12,16) 118.1851 -DE/DX = 0.0 ! ! A20 A(1,13,12) 101.8453 -DE/DX = 0.0001 ! ! A21 A(1,13,14) 100.5861 -DE/DX = 0.0 ! ! A22 A(1,13,15) 96.4336 -DE/DX = 0.0 ! ! A23 A(12,13,14) 119.0249 -DE/DX = 0.0 ! ! A24 A(12,13,15) 118.8528 -DE/DX = 0.0 ! ! A25 A(14,13,15) 113.8189 -DE/DX = 0.0 ! ! A26 A(3,14,13) 69.5062 -DE/DX = 0.0 ! ! D1 D(2,1,3,14) 83.3198 -DE/DX = 0.0 ! ! D2 D(4,1,3,14) -128.6143 -DE/DX = -0.0001 ! ! D3 D(13,1,3,14) -21.2573 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) -177.7348 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) -18.0631 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) 35.8575 -DE/DX = 0.0 ! ! D7 D(3,1,4,8) -164.4708 -DE/DX = 0.0 ! ! D8 D(13,1,4,5) -68.4664 -DE/DX = 0.0 ! ! D9 D(13,1,4,8) 91.2053 -DE/DX = 0.0 ! ! D10 D(2,1,13,12) 177.8947 -DE/DX = 0.0 ! ! D11 D(2,1,13,14) -59.1811 -DE/DX = 0.0 ! ! D12 D(2,1,13,15) 56.5735 -DE/DX = 0.0 ! ! D13 D(3,1,13,12) -66.3351 -DE/DX = 0.0 ! ! D14 D(3,1,13,14) 56.589 -DE/DX = 0.0 ! ! D15 D(3,1,13,15) 172.3437 -DE/DX = 0.0 ! ! D16 D(4,1,13,12) 55.0071 -DE/DX = 0.0 ! ! D17 D(4,1,13,14) 177.9312 -DE/DX = 0.0 ! ! D18 D(4,1,13,15) -66.3141 -DE/DX = 0.0 ! ! D19 D(1,3,14,13) 46.2217 -DE/DX = 0.0 ! ! D20 D(1,4,5,6) 177.7785 -DE/DX = 0.0 ! ! D21 D(1,4,5,7) -35.829 -DE/DX = 0.0 ! ! D22 D(8,4,5,6) 18.1123 -DE/DX = 0.0 ! ! D23 D(8,4,5,7) 164.5048 -DE/DX = 0.0 ! ! D24 D(10,9,12,13) 177.7555 -DE/DX = 0.0 ! ! D25 D(10,9,12,16) 18.1095 -DE/DX = 0.0 ! ! D26 D(11,9,12,13) -35.8639 -DE/DX = 0.0 ! ! D27 D(11,9,12,16) 164.4901 -DE/DX = 0.0 ! ! D28 D(9,12,13,1) -68.4771 -DE/DX = 0.0 ! ! D29 D(9,12,13,14) -177.8095 -DE/DX = 0.0 ! ! D30 D(9,12,13,15) 35.78 -DE/DX = 0.0 ! ! D31 D(16,12,13,1) 91.1703 -DE/DX = 0.0 ! ! D32 D(16,12,13,14) -18.1621 -DE/DX = 0.0 ! ! D33 D(16,12,13,15) -164.5727 -DE/DX = 0.0 ! ! D34 D(1,13,14,3) -21.9278 -DE/DX = 0.0 ! ! D35 D(12,13,14,3) 88.1028 -DE/DX = 0.0001 ! ! D36 D(15,13,14,3) -123.8808 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.129565 -4.213283 -0.125788 2 1 0 3.174950 -3.720289 -0.067243 3 1 0 4.111169 -5.235296 0.204658 4 6 0 5.285928 -3.467393 0.065625 5 6 0 6.535992 -4.062530 -0.049431 6 1 0 7.416029 -3.454677 0.068045 7 1 0 6.660584 -5.075740 0.285150 8 1 0 5.221609 -2.397537 -0.027791 9 6 0 6.624418 -4.464272 -2.026647 10 1 0 7.578871 -4.957575 -2.085202 11 1 0 6.643259 -3.442308 -2.357177 12 6 0 5.467924 -5.209825 -2.218478 13 6 0 4.218032 -4.614185 -2.103839 14 1 0 3.337561 -5.221310 -2.222060 15 1 0 4.094187 -3.600678 -2.437728 16 1 0 5.531503 -6.279698 -2.124689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 H 1.074264 1.801578 0.000000 4 C 1.389304 2.130220 2.127174 0.000000 5 C 2.412353 3.378469 2.705496 1.389275 0.000000 6 H 3.378446 4.251541 3.756510 2.130140 1.075988 7 H 2.705320 3.756470 2.555671 2.127122 1.074273 8 H 2.121108 2.437221 3.056140 1.075852 2.121384 9 C 3.146514 4.036286 3.448133 2.676364 2.019554 10 H 4.036209 4.999756 4.164799 3.479121 2.456230 11 H 3.448500 4.165362 4.023591 2.777219 2.392044 12 C 2.676499 3.479118 2.777233 2.878596 2.676158 13 C 2.020206 2.456582 2.392982 2.676212 3.146086 14 H 2.457182 2.631111 2.547082 3.479348 4.036465 15 H 2.391987 2.545290 3.107164 2.775750 3.446691 16 H 3.198609 4.041906 2.921298 3.573071 3.198676 6 7 8 9 10 6 H 0.000000 7 H 1.801575 0.000000 8 H 2.437664 3.056362 0.000000 9 C 2.456352 2.391569 3.199170 0.000000 10 H 2.630911 2.544756 4.042699 1.075991 0.000000 11 H 2.545394 3.106491 2.922101 1.074251 1.801492 12 C 3.479058 2.776430 3.573338 1.389290 2.130139 13 C 4.035929 3.447660 3.198542 2.412286 3.378388 14 H 4.999947 4.165306 4.042048 3.378568 4.251706 15 H 4.163514 4.021972 2.920004 2.704968 3.756124 16 H 4.042309 2.920900 4.423142 2.121284 2.437475 11 12 13 14 15 11 H 0.000000 12 C 2.127150 0.000000 13 C 2.705402 1.389302 0.000000 14 H 3.756427 2.130397 1.076015 0.000000 15 H 2.555257 2.127106 1.074251 1.801512 0.000000 16 H 3.056278 1.075856 2.121220 2.437837 3.056308 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979663 -1.204000 -0.257054 2 1 0 1.305152 -2.122939 0.198323 3 1 0 0.826369 -1.275863 -1.317894 4 6 0 1.412226 0.003108 0.277686 5 6 0 0.973837 1.208346 -0.256448 6 1 0 1.295492 2.128591 0.199005 7 1 0 0.819768 1.279799 -1.317211 8 1 0 1.803761 0.003542 1.279763 9 6 0 -0.979486 1.204019 0.256493 10 1 0 -1.305110 2.122777 -0.199149 11 1 0 -0.826315 1.276320 1.317307 12 6 0 -1.412267 -0.003212 -0.277755 13 6 0 -0.974040 -1.208262 0.257009 14 1 0 -1.296016 -2.128919 -0.197446 15 1 0 -0.819264 -1.278927 1.317700 16 1 0 -1.803432 -0.004372 -1.279981 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907469 4.0352898 2.4723220 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17063 -11.17000 -11.16992 -11.16971 -11.15033 Alpha occ. eigenvalues -- -11.15032 -1.10060 -1.03223 -0.95528 -0.87200 Alpha occ. eigenvalues -- -0.76461 -0.74767 -0.65471 -0.63081 -0.60683 Alpha occ. eigenvalues -- -0.57217 -0.52890 -0.50790 -0.50761 -0.50297 Alpha occ. eigenvalues -- -0.47900 -0.33725 -0.28097 Alpha virt. eigenvalues -- 0.14407 0.20695 0.28003 0.28799 0.30972 Alpha virt. eigenvalues -- 0.32778 0.33096 0.34112 0.37756 0.38020 Alpha virt. eigenvalues -- 0.38454 0.38825 0.41868 0.53027 0.53980 Alpha virt. eigenvalues -- 0.57310 0.57349 0.88003 0.88850 0.89365 Alpha virt. eigenvalues -- 0.93605 0.97945 0.98259 1.06966 1.07135 Alpha virt. eigenvalues -- 1.07488 1.09165 1.12117 1.14704 1.20030 Alpha virt. eigenvalues -- 1.26127 1.28945 1.29567 1.31546 1.33175 Alpha virt. eigenvalues -- 1.34288 1.38373 1.40631 1.41954 1.43380 Alpha virt. eigenvalues -- 1.45978 1.48860 1.61257 1.62749 1.67694 Alpha virt. eigenvalues -- 1.77714 1.95875 2.00088 2.28238 2.30852 Alpha virt. eigenvalues -- 2.75459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373364 0.387633 0.397078 0.438554 -0.112878 0.003386 2 H 0.387633 0.471724 -0.024068 -0.044473 0.003386 -0.000062 3 H 0.397078 -0.024068 0.474418 -0.049754 0.000553 -0.000042 4 C 0.438554 -0.044473 -0.049754 5.303972 0.438321 -0.044466 5 C -0.112878 0.003386 0.000553 0.438321 5.373514 0.387647 6 H 0.003386 -0.000062 -0.000042 -0.044466 0.387647 0.471706 7 H 0.000558 -0.000042 0.001858 -0.049754 0.397088 -0.024055 8 H -0.042407 -0.002379 0.002276 0.407691 -0.042369 -0.002378 9 C -0.018453 0.000187 0.000459 -0.055909 0.093399 -0.010589 10 H 0.000187 0.000000 -0.000011 0.001087 -0.010588 -0.000294 11 H 0.000460 -0.000011 -0.000005 -0.006385 -0.021029 -0.000565 12 C -0.055854 0.001085 -0.006390 -0.052749 -0.055940 0.001086 13 C 0.093173 -0.010566 -0.020966 -0.055904 -0.018456 0.000187 14 H -0.010544 -0.000294 -0.000562 0.001082 0.000187 0.000000 15 H -0.021031 -0.000562 0.000959 -0.006400 0.000463 -0.000011 16 H 0.000213 -0.000016 0.000399 0.000011 0.000221 -0.000016 7 8 9 10 11 12 1 C 0.000558 -0.042407 -0.018453 0.000187 0.000460 -0.055854 2 H -0.000042 -0.002379 0.000187 0.000000 -0.000011 0.001085 3 H 0.001858 0.002276 0.000459 -0.000011 -0.000005 -0.006390 4 C -0.049754 0.407691 -0.055909 0.001087 -0.006385 -0.052749 5 C 0.397088 -0.042369 0.093399 -0.010588 -0.021029 -0.055940 6 H -0.024055 -0.002378 -0.010589 -0.000294 -0.000565 0.001086 7 H 0.474448 0.002275 -0.021070 -0.000566 0.000961 -0.006397 8 H 0.002275 0.468781 0.000216 -0.000016 0.000398 0.000010 9 C -0.021070 0.000216 5.373568 0.387644 0.397079 0.438344 10 H -0.000566 -0.000016 0.387644 0.471739 -0.024068 -0.044475 11 H 0.000961 0.000398 0.397079 -0.024068 0.474423 -0.049739 12 C -0.006397 0.000010 0.438344 -0.044475 -0.049739 5.303880 13 C 0.000462 0.000218 -0.112890 0.003388 0.000548 0.438563 14 H -0.000011 -0.000016 0.003383 -0.000062 -0.000042 -0.044431 15 H -0.000005 0.000400 0.000557 -0.000042 0.001859 -0.049771 16 H 0.000399 0.000004 -0.042386 -0.002380 0.002276 0.407681 13 14 15 16 1 C 0.093173 -0.010544 -0.021031 0.000213 2 H -0.010566 -0.000294 -0.000562 -0.000016 3 H -0.020966 -0.000562 0.000959 0.000399 4 C -0.055904 0.001082 -0.006400 0.000011 5 C -0.018456 0.000187 0.000463 0.000221 6 H 0.000187 0.000000 -0.000011 -0.000016 7 H 0.000462 -0.000011 -0.000005 0.000399 8 H 0.000218 -0.000016 0.000400 0.000004 9 C -0.112890 0.003383 0.000557 -0.042386 10 H 0.003388 -0.000062 -0.000042 -0.002380 11 H 0.000548 -0.000042 0.001859 0.002276 12 C 0.438563 -0.044431 -0.049771 0.407681 13 C 5.373319 0.387646 0.397079 -0.042395 14 H 0.387646 0.471655 -0.024073 -0.002375 15 H 0.397079 -0.024073 0.474481 0.002277 16 H -0.042395 -0.002375 0.002277 0.468802 Mulliken charges: 1 1 C -0.433438 2 H 0.218458 3 H 0.223798 4 C -0.224923 5 C -0.433519 6 H 0.218465 7 H 0.223851 8 H 0.207296 9 C -0.433539 10 H 0.218458 11 H 0.223840 12 C -0.224903 13 C -0.433406 14 H 0.218455 15 H 0.223821 16 H 0.207286 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008817 4 C -0.017627 5 C 0.008797 9 C 0.008760 12 C -0.017616 13 C 0.008870 Electronic spatial extent (au): = 569.7811 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0005 Z= 0.0001 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3801 YY= -35.6410 ZZ= -36.8764 XY= -0.0200 XZ= 2.0223 YZ= 0.0039 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4143 YY= 3.3248 ZZ= 2.0895 XY= -0.0200 XZ= 2.0223 YZ= 0.0039 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0020 YYY= -0.0056 ZZZ= -0.0017 XYY= -0.0024 XXY= -0.0034 XXZ= 0.0006 XZZ= 0.0019 YZZ= 0.0014 YYZ= 0.0017 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5180 YYYY= -308.1908 ZZZZ= -86.5059 XXXY= -0.1328 XXXZ= 13.2119 YYYX= -0.0319 YYYZ= 0.0235 ZZZX= 2.6490 ZZZY= 0.0089 XXYY= -111.4568 XXZZ= -73.4425 YYZZ= -68.8306 XXYZ= 0.0147 YYXZ= 4.0253 ZZXY= -0.0127 N-N= 2.317768707291D+02 E-N=-1.001894795542D+03 KE= 2.312272529979D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FTS|RHF|3-21G|C6H10|JCW311|11-Mar-2014| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Chair ts _opt||0,1|C,4.1295651777,-4.2132832857,-0.1257884591|H,3.1749500187,-3 .7202886538,-0.0672428467|H,4.1111687958,-5.2352961557,0.2046582041|C, 5.2859283101,-3.4673932727,0.0656250991|C,6.5359920784,-4.0625295682,- 0.0494310245|H,7.4160286274,-3.4546774578,0.0680453543|H,6.6605837326, -5.0757395214,0.2851497548|H,5.2216094708,-2.3975366398,-0.0277911398| C,6.6244179173,-4.464272174,-2.026646652|H,7.5788712034,-4.9575745159, -2.0852016874|H,6.6432590872,-3.4423080988,-2.357177038|C,5.4679239477 ,-5.209824931,-2.2184776051|C,4.2180319561,-4.6141845651,-2.1038394066 |H,3.3375605315,-5.2213099649,-2.2220597145|H,4.094187074,-3.600677642 4,-2.4377279901|H,5.5315031313,-6.2796978129,-2.1246885984||Version=EM 64W-G09RevD.01|State=1-A|HF=-231.6193222|RMSD=4.222e-009|RMSF=4.533e-0 05|Dipole=-0.0001863,0.0000688,0.0000513|Quadrupole=2.4569284,1.659870 4,-4.1167989,0.0914708,0.2913109,-1.2889471|PG=C01 [X(C6H10)]||@ EVERY WORD THAT YOU WRITE IS A BLOW THAT SMITES THE DEVIL. -- ST. BERNARD OF CLAIRVAUX Job cpu time: 0 days 0 hours 1 minutes 31.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 11 12:29:34 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\chair_ts_opt.chk" ------------ Chair ts_opt ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,4.1295651777,-4.2132832857,-0.1257884591 H,0,3.1749500187,-3.7202886538,-0.0672428467 H,0,4.1111687958,-5.2352961557,0.2046582041 C,0,5.2859283101,-3.4673932727,0.0656250991 C,0,6.5359920784,-4.0625295682,-0.0494310245 H,0,7.4160286274,-3.4546774578,0.0680453543 H,0,6.6605837326,-5.0757395214,0.2851497548 H,0,5.2216094708,-2.3975366398,-0.0277911398 C,0,6.6244179173,-4.464272174,-2.026646652 H,0,7.5788712034,-4.9575745159,-2.0852016874 H,0,6.6432590872,-3.4423080988,-2.357177038 C,0,5.4679239477,-5.209824931,-2.2184776051 C,0,4.2180319561,-4.6141845651,-2.1038394066 H,0,3.3375605315,-5.2213099649,-2.2220597145 H,0,4.094187074,-3.6006776424,-2.4377279901 H,0,5.5315031313,-6.2796978129,-2.1246885984 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.0202 calculate D2E/DX2 analytically ! ! R5 R(3,14) 2.5471 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.3893 calculate D2E/DX2 analytically ! ! R7 R(4,8) 1.0759 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.076 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(12,16) 1.0759 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.076 calculate D2E/DX2 analytically ! ! R16 R(13,15) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.826 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0097 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 100.5474 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.8579 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 96.4964 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 101.8292 calculate D2E/DX2 analytically ! ! A7 A(1,3,14) 72.957 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 120.4995 calculate D2E/DX2 analytically ! ! A9 A(1,4,8) 118.1749 calculate D2E/DX2 analytically ! ! A10 A(5,4,8) 118.2028 calculate D2E/DX2 analytically ! ! A11 A(4,5,6) 119.0051 calculate D2E/DX2 analytically ! ! A12 A(4,5,7) 118.8549 calculate D2E/DX2 analytically ! ! A13 A(6,5,7) 113.8256 calculate D2E/DX2 analytically ! ! A14 A(10,9,11) 113.8189 calculate D2E/DX2 analytically ! ! A15 A(10,9,12) 119.0035 calculate D2E/DX2 analytically ! ! A16 A(11,9,12) 118.8579 calculate D2E/DX2 analytically ! ! A17 A(9,12,13) 120.4931 calculate D2E/DX2 analytically ! ! A18 A(9,12,16) 118.192 calculate D2E/DX2 analytically ! ! A19 A(13,12,16) 118.1851 calculate D2E/DX2 analytically ! ! A20 A(1,13,12) 101.8453 calculate D2E/DX2 analytically ! ! A21 A(1,13,14) 100.5861 calculate D2E/DX2 analytically ! ! A22 A(1,13,15) 96.4336 calculate D2E/DX2 analytically ! ! A23 A(12,13,14) 119.0249 calculate D2E/DX2 analytically ! ! A24 A(12,13,15) 118.8528 calculate D2E/DX2 analytically ! ! A25 A(14,13,15) 113.8189 calculate D2E/DX2 analytically ! ! A26 A(3,14,13) 69.5062 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,14) 83.3198 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,14) -128.6143 calculate D2E/DX2 analytically ! ! D3 D(13,1,3,14) -21.2573 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) -177.7348 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) -18.0631 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) 35.8575 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,8) -164.4708 calculate D2E/DX2 analytically ! ! D8 D(13,1,4,5) -68.4664 calculate D2E/DX2 analytically ! ! D9 D(13,1,4,8) 91.2053 calculate D2E/DX2 analytically ! ! D10 D(2,1,13,12) 177.8947 calculate D2E/DX2 analytically ! ! D11 D(2,1,13,14) -59.1811 calculate D2E/DX2 analytically ! ! D12 D(2,1,13,15) 56.5735 calculate D2E/DX2 analytically ! ! D13 D(3,1,13,12) -66.3351 calculate D2E/DX2 analytically ! ! D14 D(3,1,13,14) 56.589 calculate D2E/DX2 analytically ! ! D15 D(3,1,13,15) 172.3437 calculate D2E/DX2 analytically ! ! D16 D(4,1,13,12) 55.0071 calculate D2E/DX2 analytically ! ! D17 D(4,1,13,14) 177.9312 calculate D2E/DX2 analytically ! ! D18 D(4,1,13,15) -66.3141 calculate D2E/DX2 analytically ! ! D19 D(1,3,14,13) 46.2217 calculate D2E/DX2 analytically ! ! D20 D(1,4,5,6) 177.7785 calculate D2E/DX2 analytically ! ! D21 D(1,4,5,7) -35.829 calculate D2E/DX2 analytically ! ! D22 D(8,4,5,6) 18.1123 calculate D2E/DX2 analytically ! ! D23 D(8,4,5,7) 164.5048 calculate D2E/DX2 analytically ! ! D24 D(10,9,12,13) 177.7555 calculate D2E/DX2 analytically ! ! D25 D(10,9,12,16) 18.1095 calculate D2E/DX2 analytically ! ! D26 D(11,9,12,13) -35.8639 calculate D2E/DX2 analytically ! ! D27 D(11,9,12,16) 164.4901 calculate D2E/DX2 analytically ! ! D28 D(9,12,13,1) -68.4771 calculate D2E/DX2 analytically ! ! D29 D(9,12,13,14) -177.8095 calculate D2E/DX2 analytically ! ! D30 D(9,12,13,15) 35.78 calculate D2E/DX2 analytically ! ! D31 D(16,12,13,1) 91.1703 calculate D2E/DX2 analytically ! ! D32 D(16,12,13,14) -18.1621 calculate D2E/DX2 analytically ! ! D33 D(16,12,13,15) -164.5727 calculate D2E/DX2 analytically ! ! D34 D(1,13,14,3) -21.9278 calculate D2E/DX2 analytically ! ! D35 D(12,13,14,3) 88.1028 calculate D2E/DX2 analytically ! ! D36 D(15,13,14,3) -123.8808 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 4.129565 -4.213283 -0.125788 2 1 0 3.174950 -3.720289 -0.067243 3 1 0 4.111169 -5.235296 0.204658 4 6 0 5.285928 -3.467393 0.065625 5 6 0 6.535992 -4.062530 -0.049431 6 1 0 7.416029 -3.454677 0.068045 7 1 0 6.660584 -5.075740 0.285150 8 1 0 5.221609 -2.397537 -0.027791 9 6 0 6.624418 -4.464272 -2.026647 10 1 0 7.578871 -4.957575 -2.085202 11 1 0 6.643259 -3.442308 -2.357177 12 6 0 5.467924 -5.209825 -2.218478 13 6 0 4.218032 -4.614185 -2.103839 14 1 0 3.337561 -5.221310 -2.222060 15 1 0 4.094187 -3.600678 -2.437728 16 1 0 5.531503 -6.279698 -2.124689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 H 1.074264 1.801578 0.000000 4 C 1.389304 2.130220 2.127174 0.000000 5 C 2.412353 3.378469 2.705496 1.389275 0.000000 6 H 3.378446 4.251541 3.756510 2.130140 1.075988 7 H 2.705320 3.756470 2.555671 2.127122 1.074273 8 H 2.121108 2.437221 3.056140 1.075852 2.121384 9 C 3.146514 4.036286 3.448133 2.676364 2.019554 10 H 4.036209 4.999756 4.164799 3.479121 2.456230 11 H 3.448500 4.165362 4.023591 2.777219 2.392044 12 C 2.676499 3.479118 2.777233 2.878596 2.676158 13 C 2.020206 2.456582 2.392982 2.676212 3.146086 14 H 2.457182 2.631111 2.547082 3.479348 4.036465 15 H 2.391987 2.545290 3.107164 2.775750 3.446691 16 H 3.198609 4.041906 2.921298 3.573071 3.198676 6 7 8 9 10 6 H 0.000000 7 H 1.801575 0.000000 8 H 2.437664 3.056362 0.000000 9 C 2.456352 2.391569 3.199170 0.000000 10 H 2.630911 2.544756 4.042699 1.075991 0.000000 11 H 2.545394 3.106491 2.922101 1.074251 1.801492 12 C 3.479058 2.776430 3.573338 1.389290 2.130139 13 C 4.035929 3.447660 3.198542 2.412286 3.378388 14 H 4.999947 4.165306 4.042048 3.378568 4.251706 15 H 4.163514 4.021972 2.920004 2.704968 3.756124 16 H 4.042309 2.920900 4.423142 2.121284 2.437475 11 12 13 14 15 11 H 0.000000 12 C 2.127150 0.000000 13 C 2.705402 1.389302 0.000000 14 H 3.756427 2.130397 1.076015 0.000000 15 H 2.555257 2.127106 1.074251 1.801512 0.000000 16 H 3.056278 1.075856 2.121220 2.437837 3.056308 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979663 -1.204000 -0.257054 2 1 0 1.305152 -2.122939 0.198323 3 1 0 0.826369 -1.275863 -1.317894 4 6 0 1.412226 0.003108 0.277686 5 6 0 0.973837 1.208346 -0.256448 6 1 0 1.295492 2.128591 0.199005 7 1 0 0.819768 1.279799 -1.317211 8 1 0 1.803761 0.003542 1.279763 9 6 0 -0.979486 1.204019 0.256493 10 1 0 -1.305110 2.122777 -0.199149 11 1 0 -0.826315 1.276320 1.317307 12 6 0 -1.412267 -0.003212 -0.277755 13 6 0 -0.974040 -1.208262 0.257009 14 1 0 -1.296016 -2.128919 -0.197446 15 1 0 -0.819264 -1.278927 1.317700 16 1 0 -1.803432 -0.004372 -1.279981 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907469 4.0352898 2.4723220 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7768707291 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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(RHF) = -231.619322231 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.37D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.73D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.10D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.67D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.79D-08 6.71D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 1.09D-09 1.02D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.52D-10 3.03D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.69D-12 5.44D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 8.43D-14 9.29D-08. InvSVY: IOpt=1 It= 1 EMax= 3.10D-16 Solved reduced A of dimension 30 with 3 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.46D+00 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 canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.18D-05 8.37D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.25D-10 6.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-12 3.91D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 301 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17063 -11.17000 -11.16992 -11.16971 -11.15033 Alpha occ. eigenvalues -- -11.15032 -1.10060 -1.03223 -0.95528 -0.87200 Alpha occ. eigenvalues -- -0.76461 -0.74767 -0.65471 -0.63081 -0.60683 Alpha occ. eigenvalues -- -0.57217 -0.52890 -0.50790 -0.50761 -0.50297 Alpha occ. eigenvalues -- -0.47900 -0.33725 -0.28097 Alpha virt. eigenvalues -- 0.14407 0.20695 0.28003 0.28799 0.30972 Alpha virt. eigenvalues -- 0.32778 0.33096 0.34112 0.37756 0.38020 Alpha virt. eigenvalues -- 0.38454 0.38825 0.41868 0.53027 0.53980 Alpha virt. eigenvalues -- 0.57310 0.57349 0.88003 0.88850 0.89365 Alpha virt. eigenvalues -- 0.93605 0.97945 0.98259 1.06966 1.07135 Alpha virt. eigenvalues -- 1.07488 1.09165 1.12117 1.14704 1.20030 Alpha virt. eigenvalues -- 1.26127 1.28945 1.29567 1.31546 1.33175 Alpha virt. eigenvalues -- 1.34288 1.38373 1.40631 1.41954 1.43380 Alpha virt. eigenvalues -- 1.45978 1.48860 1.61257 1.62749 1.67694 Alpha virt. eigenvalues -- 1.77714 1.95875 2.00088 2.28238 2.30852 Alpha virt. eigenvalues -- 2.75459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373364 0.387633 0.397078 0.438554 -0.112878 0.003386 2 H 0.387633 0.471724 -0.024068 -0.044473 0.003386 -0.000062 3 H 0.397078 -0.024068 0.474418 -0.049754 0.000553 -0.000042 4 C 0.438554 -0.044473 -0.049754 5.303972 0.438321 -0.044466 5 C -0.112878 0.003386 0.000553 0.438321 5.373514 0.387647 6 H 0.003386 -0.000062 -0.000042 -0.044466 0.387647 0.471706 7 H 0.000558 -0.000042 0.001858 -0.049754 0.397088 -0.024055 8 H -0.042407 -0.002379 0.002276 0.407691 -0.042369 -0.002378 9 C -0.018453 0.000187 0.000459 -0.055909 0.093399 -0.010589 10 H 0.000187 0.000000 -0.000011 0.001087 -0.010588 -0.000294 11 H 0.000460 -0.000011 -0.000005 -0.006385 -0.021029 -0.000565 12 C -0.055854 0.001085 -0.006390 -0.052749 -0.055940 0.001086 13 C 0.093173 -0.010566 -0.020966 -0.055904 -0.018456 0.000187 14 H -0.010544 -0.000294 -0.000562 0.001082 0.000187 0.000000 15 H -0.021031 -0.000562 0.000959 -0.006400 0.000463 -0.000011 16 H 0.000213 -0.000016 0.000399 0.000011 0.000221 -0.000016 7 8 9 10 11 12 1 C 0.000558 -0.042407 -0.018453 0.000187 0.000460 -0.055854 2 H -0.000042 -0.002379 0.000187 0.000000 -0.000011 0.001085 3 H 0.001858 0.002276 0.000459 -0.000011 -0.000005 -0.006390 4 C -0.049754 0.407691 -0.055909 0.001087 -0.006385 -0.052749 5 C 0.397088 -0.042369 0.093399 -0.010588 -0.021029 -0.055940 6 H -0.024055 -0.002378 -0.010589 -0.000294 -0.000565 0.001086 7 H 0.474448 0.002275 -0.021070 -0.000566 0.000961 -0.006397 8 H 0.002275 0.468781 0.000216 -0.000016 0.000398 0.000010 9 C -0.021070 0.000216 5.373568 0.387644 0.397079 0.438344 10 H -0.000566 -0.000016 0.387644 0.471739 -0.024068 -0.044475 11 H 0.000961 0.000398 0.397079 -0.024068 0.474423 -0.049739 12 C -0.006397 0.000010 0.438344 -0.044475 -0.049739 5.303880 13 C 0.000462 0.000218 -0.112890 0.003388 0.000548 0.438563 14 H -0.000011 -0.000016 0.003383 -0.000062 -0.000042 -0.044431 15 H -0.000005 0.000400 0.000557 -0.000042 0.001859 -0.049771 16 H 0.000399 0.000004 -0.042386 -0.002380 0.002276 0.407681 13 14 15 16 1 C 0.093173 -0.010544 -0.021031 0.000213 2 H -0.010566 -0.000294 -0.000562 -0.000016 3 H -0.020966 -0.000562 0.000959 0.000399 4 C -0.055904 0.001082 -0.006400 0.000011 5 C -0.018456 0.000187 0.000463 0.000221 6 H 0.000187 0.000000 -0.000011 -0.000016 7 H 0.000462 -0.000011 -0.000005 0.000399 8 H 0.000218 -0.000016 0.000400 0.000004 9 C -0.112890 0.003383 0.000557 -0.042386 10 H 0.003388 -0.000062 -0.000042 -0.002380 11 H 0.000548 -0.000042 0.001859 0.002276 12 C 0.438563 -0.044431 -0.049771 0.407681 13 C 5.373319 0.387646 0.397079 -0.042395 14 H 0.387646 0.471655 -0.024073 -0.002375 15 H 0.397079 -0.024073 0.474481 0.002277 16 H -0.042395 -0.002375 0.002277 0.468802 Mulliken charges: 1 1 C -0.433438 2 H 0.218458 3 H 0.223798 4 C -0.224923 5 C -0.433519 6 H 0.218465 7 H 0.223851 8 H 0.207296 9 C -0.433539 10 H 0.218458 11 H 0.223840 12 C -0.224903 13 C -0.433406 14 H 0.218456 15 H 0.223821 16 H 0.207286 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008817 4 C -0.017627 5 C 0.008797 9 C 0.008760 12 C -0.017616 13 C 0.008870 APT charges: 1 1 C 0.084297 2 H 0.018115 3 H -0.009753 4 C -0.212754 5 C 0.084322 6 H 0.018074 7 H -0.009741 8 H 0.027445 9 C 0.084275 10 H 0.018061 11 H -0.009749 12 C -0.212766 13 C 0.084295 14 H 0.018174 15 H -0.009761 16 H 0.027467 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092659 4 C -0.185308 5 C 0.092655 9 C 0.092587 12 C -0.185300 13 C 0.092707 Electronic spatial extent (au): = 569.7811 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0005 Z= 0.0001 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3801 YY= -35.6410 ZZ= -36.8764 XY= -0.0200 XZ= 2.0223 YZ= 0.0039 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4143 YY= 3.3248 ZZ= 2.0895 XY= -0.0200 XZ= 2.0223 YZ= 0.0039 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0020 YYY= -0.0056 ZZZ= -0.0017 XYY= -0.0024 XXY= -0.0034 XXZ= 0.0006 XZZ= 0.0019 YZZ= 0.0014 YYZ= 0.0017 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5180 YYYY= -308.1908 ZZZZ= -86.5059 XXXY= -0.1328 XXXZ= 13.2119 YYYX= -0.0319 YYYZ= 0.0235 ZZZX= 2.6490 ZZZY= 0.0089 XXYY= -111.4568 XXZZ= -73.4425 YYZZ= -68.8306 XXYZ= 0.0147 YYXZ= 4.0253 ZZXY= -0.0127 N-N= 2.317768707291D+02 E-N=-1.001894795874D+03 KE= 2.312272531026D+02 Exact polarizability: 64.153 -0.020 70.926 5.808 0.014 49.769 Approx polarizability: 63.870 -0.017 69.173 7.401 0.017 45.886 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.8313 -5.4056 -4.3845 -0.0007 0.0000 0.0004 Low frequencies --- 3.6503 209.6202 396.3810 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0665059 2.5603047 0.4530293 Diagonal vibrational hyperpolarizability: 0.0234690 0.0531239 0.0101194 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 -- -817.8313 209.6202 396.3810 Red. masses -- 9.8923 2.2188 6.7686 Frc consts -- 3.8983 0.0574 0.6266 IR Inten -- 5.8886 1.5799 0.0000 Raman Activ -- 0.0004 0.0000 16.8718 Depolar (P) -- 0.3028 0.3737 0.3866 Depolar (U) -- 0.4649 0.5441 0.5576 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 2 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 3 1 -0.20 0.04 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 4 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 5 6 -0.43 0.06 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 6 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.24 0.01 -0.02 7 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 8 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.03 9 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 10 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 11 1 -0.20 0.04 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 12 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 13 6 -0.43 0.06 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 14 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 15 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 16 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 4 5 6 A A A Frequencies -- 419.3311 422.0525 497.1624 Red. masses -- 4.3759 1.9982 1.8039 Frc consts -- 0.4534 0.2097 0.2627 IR Inten -- 0.0005 6.3628 0.0000 Raman Activ -- 17.1914 0.0010 3.8752 Depolar (P) -- 0.7500 0.7103 0.5414 Depolar (U) -- 0.8571 0.8306 0.7025 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 2 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 3 1 -0.26 0.23 0.04 0.18 0.24 -0.09 0.03 -0.36 0.08 4 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 5 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 6 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 7 1 0.25 0.23 -0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 8 1 0.00 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 9 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 10 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 11 1 0.25 -0.23 -0.04 0.18 0.24 -0.09 -0.03 0.36 -0.08 12 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 13 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 14 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.03 -0.28 15 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 16 1 0.00 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 7 8 9 A A A Frequencies -- 528.1545 574.9161 876.3029 Red. masses -- 1.5775 2.6366 1.6031 Frc consts -- 0.2593 0.5135 0.7253 IR Inten -- 1.2962 0.0000 172.2332 Raman Activ -- 0.0000 36.2684 0.0130 Depolar (P) -- 0.7042 0.7496 0.7175 Depolar (U) -- 0.8264 0.8569 0.8355 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.00 -0.06 0.05 0.09 0.04 -0.02 0.01 2 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 0.35 0.03 -0.11 3 1 -0.19 0.27 0.01 -0.11 0.11 0.09 -0.14 0.03 0.03 4 6 0.10 0.00 0.05 0.22 0.00 0.02 -0.14 0.00 0.01 5 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 0.04 0.02 0.01 6 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 0.35 -0.03 -0.11 7 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 -0.13 -0.03 0.03 8 1 0.36 0.00 -0.06 0.58 0.00 -0.13 0.31 0.00 -0.17 9 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 0.04 -0.02 0.01 10 1 0.00 -0.03 -0.24 0.06 0.01 0.02 0.37 0.03 -0.12 11 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 -0.15 0.03 0.03 12 6 0.10 0.00 0.05 -0.22 0.00 -0.02 -0.15 0.00 0.02 13 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 0.04 0.03 0.01 14 1 0.00 0.03 -0.24 0.06 -0.01 0.02 0.37 -0.03 -0.12 15 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 -0.15 -0.03 0.03 16 1 0.36 0.00 -0.06 -0.58 0.00 0.13 0.35 0.00 -0.18 10 11 12 A A A Frequencies -- 876.8171 905.4314 909.7868 Red. masses -- 1.3918 1.1816 1.1449 Frc consts -- 0.6304 0.5707 0.5583 IR Inten -- 0.2294 30.2247 0.0116 Raman Activ -- 9.7236 0.0004 0.7412 Depolar (P) -- 0.7218 0.6238 0.7500 Depolar (U) -- 0.8384 0.7683 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 2 1 -0.32 0.02 0.16 -0.42 -0.02 0.16 0.21 -0.11 -0.26 3 1 0.14 -0.06 -0.04 -0.18 -0.03 0.05 -0.28 0.20 0.07 4 6 0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.01 0.00 5 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 6 1 -0.32 -0.02 0.16 0.42 -0.02 -0.16 -0.22 -0.11 0.26 7 1 0.14 0.06 -0.04 0.18 -0.02 -0.05 0.28 0.20 -0.07 8 1 -0.43 0.00 0.17 0.00 -0.11 0.00 0.00 0.07 0.00 9 6 0.01 -0.03 0.02 -0.02 0.04 0.01 -0.02 0.02 -0.04 10 1 0.29 -0.02 -0.15 -0.42 -0.02 0.17 -0.20 0.11 0.25 11 1 -0.13 0.06 0.04 -0.17 -0.03 0.05 0.29 -0.19 -0.07 12 6 -0.10 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 13 6 0.01 0.03 0.02 0.02 0.04 -0.01 0.02 0.03 0.04 14 1 0.29 0.02 -0.15 0.42 -0.02 -0.17 0.20 0.11 -0.25 15 1 -0.13 -0.06 0.04 0.17 -0.03 -0.05 -0.29 -0.20 0.07 16 1 0.40 0.00 -0.15 0.00 -0.11 0.00 0.00 -0.06 0.00 13 14 15 A A A Frequencies -- 1019.3053 1087.0920 1097.1048 Red. masses -- 1.2973 1.9473 1.2733 Frc consts -- 0.7941 1.3558 0.9030 IR Inten -- 3.4558 0.0004 38.2590 Raman Activ -- 0.0000 36.6038 0.0003 Depolar (P) -- 0.4330 0.1282 0.1597 Depolar (U) -- 0.6043 0.2273 0.2754 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 2 1 0.01 -0.15 -0.23 -0.14 0.22 0.28 0.12 -0.14 -0.20 3 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 -0.25 0.08 0.05 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 5 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 6 1 -0.01 -0.15 0.23 -0.14 -0.22 0.28 0.11 0.14 -0.20 7 1 0.23 0.29 -0.10 -0.03 0.09 0.01 -0.24 -0.08 0.05 8 1 0.00 0.20 0.00 0.33 0.00 -0.18 -0.42 0.00 0.16 9 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 10 1 0.01 -0.15 -0.23 0.14 -0.22 -0.28 0.12 -0.14 -0.20 11 1 -0.24 0.29 0.10 0.02 0.09 -0.01 -0.25 0.08 0.05 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 13 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 0.01 0.06 0.02 14 1 -0.01 -0.15 0.23 0.14 0.22 -0.28 0.11 0.14 -0.20 15 1 0.23 0.29 -0.10 0.02 -0.09 -0.01 -0.24 -0.08 0.05 16 1 0.00 0.20 0.00 -0.33 0.00 0.19 -0.42 0.00 0.16 16 17 18 A A A Frequencies -- 1107.5502 1135.3178 1137.6014 Red. masses -- 1.0523 1.7021 1.0263 Frc consts -- 0.7605 1.2926 0.7825 IR Inten -- 0.0000 4.3122 2.7832 Raman Activ -- 3.5663 0.0000 0.0000 Depolar (P) -- 0.7500 0.5561 0.2535 Depolar (U) -- 0.8571 0.7147 0.4045 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 2 1 -0.26 -0.16 -0.10 0.32 0.27 0.10 -0.23 -0.12 -0.05 3 1 0.23 0.25 -0.02 -0.05 -0.02 0.04 0.35 0.18 -0.08 4 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 5 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 -0.02 -0.01 0.01 6 1 0.26 -0.16 0.10 0.31 -0.26 0.09 0.24 -0.12 0.06 7 1 -0.23 0.25 0.02 -0.03 0.02 0.04 -0.36 0.18 0.08 8 1 0.00 0.26 0.00 -0.32 0.00 0.06 -0.01 0.16 0.00 9 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 10 1 0.26 0.16 0.10 0.32 0.27 0.10 -0.23 -0.12 -0.05 11 1 -0.23 -0.25 0.02 -0.05 -0.03 0.04 0.35 0.18 -0.08 12 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 13 6 0.01 0.01 0.03 -0.02 -0.11 0.02 -0.02 -0.01 0.01 14 1 -0.26 0.16 -0.10 0.31 -0.26 0.09 0.24 -0.12 0.06 15 1 0.23 -0.25 -0.02 -0.03 0.02 0.04 -0.36 0.18 0.08 16 1 0.00 -0.26 0.00 -0.32 -0.01 0.06 -0.01 0.16 0.00 19 20 21 A A A Frequencies -- 1165.0354 1222.2122 1247.5768 Red. masses -- 1.2571 1.1711 1.2330 Frc consts -- 1.0053 1.0307 1.1307 IR Inten -- 0.0000 0.0000 0.0003 Raman Activ -- 21.0262 12.6965 7.6996 Depolar (P) -- 0.6662 0.0869 0.7500 Depolar (U) -- 0.7997 0.1600 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 2 1 0.40 0.20 0.00 -0.03 -0.02 -0.01 -0.35 -0.07 0.09 3 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 4 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 5 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 6 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 7 1 0.16 0.00 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 8 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 9 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.06 -0.01 0.02 10 1 -0.40 -0.20 0.00 0.03 0.02 0.01 0.34 0.07 -0.09 11 1 -0.16 -0.01 0.01 -0.44 0.03 0.12 0.33 0.05 -0.05 12 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 13 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 14 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 15 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.34 0.05 0.05 16 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 1267.3810 1367.8691 1391.6197 Red. masses -- 1.3422 1.4595 1.8714 Frc consts -- 1.2702 1.6089 2.1353 IR Inten -- 6.2015 2.9461 0.0000 Raman Activ -- 0.0005 0.0000 23.9058 Depolar (P) -- 0.7440 0.1505 0.2112 Depolar (U) -- 0.8532 0.2616 0.3487 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 2 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 3 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 4 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 5 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 6 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 7 1 -0.40 0.08 0.07 0.20 -0.19 0.02 -0.19 0.39 -0.03 8 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 9 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 10 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 11 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 12 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 13 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 14 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 15 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 16 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 25 26 27 A A A Frequencies -- 1411.8829 1414.4942 1575.1648 Red. masses -- 1.3657 1.9618 1.4004 Frc consts -- 1.6040 2.3126 2.0472 IR Inten -- 0.0001 1.1725 4.9001 Raman Activ -- 26.1026 0.0023 0.0000 Depolar (P) -- 0.7500 0.7499 0.2908 Depolar (U) -- 0.8571 0.8571 0.4506 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 2 1 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 3 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 4 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 5 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 6 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 7 1 0.07 -0.19 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 8 1 0.00 0.62 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 9 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 10 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 11 1 0.07 0.19 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 12 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 13 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 14 1 0.05 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 15 1 -0.08 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 16 1 0.00 -0.62 0.00 0.03 0.01 0.17 0.00 -0.50 0.00 28 29 30 A A A Frequencies -- 1605.9143 1677.6950 1679.4018 Red. masses -- 1.2441 1.4323 1.2230 Frc consts -- 1.8904 2.3752 2.0323 IR Inten -- 0.0000 0.1989 11.5427 Raman Activ -- 18.2853 0.0000 0.0049 Depolar (P) -- 0.7500 0.4077 0.7465 Depolar (U) -- 0.8571 0.5792 0.8549 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 2 1 0.07 0.19 0.29 0.01 -0.08 -0.29 0.07 0.15 0.32 3 1 -0.08 0.26 -0.02 0.11 -0.34 0.03 -0.08 0.33 -0.05 4 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 5 6 0.00 0.00 0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 6 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 0.07 -0.15 0.33 7 1 0.08 0.26 0.02 -0.11 -0.34 -0.03 -0.07 -0.33 -0.05 8 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 9 6 0.00 0.00 0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 10 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.29 0.07 0.15 0.31 11 1 0.08 -0.26 0.02 0.11 -0.34 0.03 -0.07 0.32 -0.04 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 13 6 0.00 0.00 -0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 14 1 0.07 -0.19 0.29 -0.01 -0.08 0.29 0.07 -0.15 0.32 15 1 -0.08 -0.26 -0.01 -0.11 -0.34 -0.03 -0.07 -0.32 -0.04 16 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 31 32 33 A A A Frequencies -- 1680.6497 1731.9199 3299.1067 Red. masses -- 1.2185 2.5160 1.0604 Frc consts -- 2.0277 4.4464 6.7999 IR Inten -- 0.0032 0.0000 19.0664 Raman Activ -- 18.7462 3.2928 0.0791 Depolar (P) -- 0.7470 0.7500 0.7499 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.03 -0.02 -0.11 -0.03 -0.01 0.03 0.01 2 1 -0.05 -0.15 -0.32 0.03 0.02 0.22 0.11 -0.33 0.17 3 1 0.07 -0.32 0.05 -0.04 0.32 -0.06 -0.05 -0.01 -0.27 4 6 -0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 0.02 5 6 0.01 -0.05 0.03 0.02 -0.11 0.03 0.00 -0.03 0.01 6 1 -0.06 0.15 -0.32 -0.03 0.02 -0.22 0.10 0.31 0.16 7 1 0.07 0.32 0.05 0.04 0.32 0.06 -0.04 0.01 -0.24 8 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 -0.10 0.00 -0.26 9 6 -0.01 -0.06 -0.03 0.02 0.12 0.03 0.00 0.03 0.01 10 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 0.10 -0.31 0.16 11 1 -0.08 0.33 -0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.24 12 6 0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 0.02 13 6 -0.01 0.06 -0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 14 1 0.06 -0.15 0.33 0.03 -0.02 0.22 0.11 0.34 0.17 15 1 -0.07 -0.33 -0.05 -0.04 -0.32 -0.06 -0.05 0.01 -0.27 16 1 0.02 0.00 0.03 0.00 0.34 0.00 -0.10 0.00 -0.26 34 35 36 A A A Frequencies -- 3299.5609 3303.9177 3305.9241 Red. masses -- 1.0588 1.0633 1.0571 Frc consts -- 6.7920 6.8386 6.8068 IR Inten -- 0.0314 0.0043 42.0944 Raman Activ -- 48.5453 149.4874 0.0153 Depolar (P) -- 0.7499 0.2665 0.2949 Depolar (U) -- 0.8571 0.4208 0.4555 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 2 1 0.10 -0.31 0.16 -0.10 0.30 -0.16 -0.11 0.31 -0.16 3 1 -0.05 -0.01 -0.31 0.04 0.01 0.24 0.05 0.02 0.33 4 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 5 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 6 1 -0.11 -0.34 -0.18 -0.10 -0.29 -0.15 0.11 0.31 0.16 7 1 0.06 -0.01 0.33 0.04 -0.01 0.23 -0.06 0.02 -0.34 8 1 0.00 0.00 0.01 0.14 0.00 0.36 0.00 0.00 0.00 9 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 10 1 -0.11 0.33 -0.17 0.10 -0.29 0.15 -0.11 0.31 -0.16 11 1 0.05 0.01 0.33 -0.04 -0.01 -0.23 0.06 0.02 0.34 12 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 13 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 14 1 0.10 0.31 0.16 0.10 0.30 0.15 0.11 0.31 0.16 15 1 -0.05 0.01 -0.31 -0.04 0.01 -0.23 -0.05 0.01 -0.33 16 1 0.00 0.00 0.01 -0.14 0.00 -0.36 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 3316.8038 3319.3730 3372.3777 Red. masses -- 1.0878 1.0837 1.1146 Frc consts -- 7.0506 7.0350 7.4688 IR Inten -- 26.5148 0.0002 6.2653 Raman Activ -- 0.0014 319.4454 0.0008 Depolar (P) -- 0.5045 0.1422 0.6073 Depolar (U) -- 0.6707 0.2490 0.7557 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 2 1 -0.02 0.07 -0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 3 1 0.04 0.01 0.21 -0.04 -0.01 -0.26 0.06 0.03 0.36 4 6 0.02 0.00 0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 5 6 0.00 0.01 -0.02 0.00 -0.01 0.02 0.01 0.02 0.04 6 1 -0.02 -0.07 -0.04 0.04 0.12 0.06 -0.10 -0.29 -0.14 7 1 0.04 -0.01 0.21 -0.04 0.01 -0.26 -0.06 0.03 -0.36 8 1 -0.23 0.00 -0.58 0.21 0.00 0.52 0.00 0.00 0.00 9 6 0.00 -0.01 -0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 10 1 -0.02 0.07 -0.04 -0.04 0.12 -0.06 0.10 -0.29 0.14 11 1 0.04 0.01 0.21 0.04 0.02 0.26 0.06 0.03 0.36 12 6 0.02 0.00 0.05 0.02 0.00 0.05 0.00 0.00 0.00 13 6 0.00 0.01 -0.02 0.00 0.01 -0.02 0.01 0.02 0.04 14 1 -0.02 -0.07 -0.04 -0.04 -0.12 -0.06 -0.10 -0.29 -0.14 15 1 0.04 -0.01 0.21 0.04 -0.01 0.26 -0.06 0.03 -0.36 16 1 -0.23 0.00 -0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3378.0132 3378.3651 3382.8882 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4934 7.4884 7.4991 IR Inten -- 0.0002 0.0004 43.2906 Raman Activ -- 124.7511 93.5069 0.0016 Depolar (P) -- 0.6430 0.7487 0.7022 Depolar (U) -- 0.7827 0.8563 0.8250 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 -0.01 0.02 -0.05 0.01 -0.02 0.04 2 1 0.09 -0.26 0.12 0.10 -0.30 0.15 -0.09 0.27 -0.13 3 1 0.05 0.03 0.31 0.06 0.03 0.40 -0.06 -0.03 -0.36 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 6 1 0.10 0.31 0.15 -0.08 -0.25 -0.12 -0.09 -0.27 -0.13 7 1 0.06 -0.03 0.38 -0.05 0.02 -0.34 -0.06 0.03 -0.36 8 1 0.06 0.00 0.16 0.01 0.00 0.02 -0.06 0.00 -0.16 9 6 0.01 -0.02 0.04 0.01 -0.02 0.05 0.01 -0.02 0.04 10 1 -0.09 0.26 -0.12 -0.10 0.30 -0.15 -0.09 0.27 -0.13 11 1 -0.05 -0.03 -0.31 -0.06 -0.03 -0.40 -0.06 -0.03 -0.37 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 14 1 -0.10 -0.31 -0.15 0.09 0.25 0.12 -0.09 -0.27 -0.13 15 1 -0.06 0.03 -0.38 0.05 -0.02 0.34 -0.06 0.03 -0.36 16 1 -0.06 0.00 -0.16 -0.01 0.00 -0.01 -0.06 0.00 -0.16 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 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 -- 393.12584 447.23955 729.97823 X 0.99990 -0.00146 0.01380 Y 0.00146 1.00000 0.00002 Z -0.01380 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19366 0.11865 Rotational constants (GHZ): 4.59075 4.03529 2.47232 1 imaginary frequencies ignored. Zero-point vibrational energy 400719.5 (Joules/Mol) 95.77427 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.60 570.30 603.32 607.24 715.30 (Kelvin) 759.90 827.18 1260.80 1261.54 1302.71 1308.98 1466.55 1564.08 1578.49 1593.52 1633.47 1636.75 1676.22 1758.49 1794.98 1823.48 1968.06 2002.23 2031.38 2035.14 2266.31 2310.55 2413.83 2416.28 2418.08 2491.84 4746.67 4747.33 4753.59 4756.48 4772.13 4775.83 4852.09 4860.20 4860.71 4867.22 Zero-point correction= 0.152626 (Hartree/Particle) Thermal correction to Energy= 0.157984 Thermal correction to Enthalpy= 0.158929 Thermal correction to Gibbs Free Energy= 0.124121 Sum of electronic and zero-point Energies= -231.466696 Sum of electronic and thermal Energies= -231.461338 Sum of electronic and thermal Enthalpies= -231.460394 Sum of electronic and thermal Free Energies= -231.495201 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.137 20.845 73.258 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.359 14.883 7.775 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.478 0.976 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.809718D-57 -57.091666 -131.458419 Total V=0 0.129204D+14 13.111275 30.189827 Vib (Bot) 0.216023D-69 -69.665501 -160.410743 Vib (Bot) 1 0.947649D+00 -0.023352 -0.053771 Vib (Bot) 2 0.450847D+00 -0.345971 -0.796627 Vib (Bot) 3 0.418951D+00 -0.377837 -0.870002 Vib (Bot) 4 0.415383D+00 -0.381551 -0.878553 Vib (Bot) 5 0.331414D+00 -0.479629 -1.104387 Vib (Bot) 6 0.303327D+00 -0.518088 -1.192942 Vib (Bot) 7 0.266399D+00 -0.574467 -1.322759 Vib (V=0) 0.344700D+01 0.537441 1.237503 Vib (V=0) 1 0.157147D+01 0.196305 0.452009 Vib (V=0) 2 0.117325D+01 0.069390 0.159776 Vib (V=0) 3 0.115232D+01 0.061573 0.141776 Vib (V=0) 4 0.115003D+01 0.060710 0.139791 Vib (V=0) 5 0.109986D+01 0.041338 0.095185 Vib (V=0) 6 0.108481D+01 0.035355 0.081409 Vib (V=0) 7 0.106654D+01 0.027978 0.064421 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128244D+06 5.108037 11.761690 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080254 0.000056786 0.000080825 2 1 0.000004025 -0.000001533 0.000031206 3 1 -0.000026144 -0.000011816 -0.000076947 4 6 -0.000151597 0.000060497 0.000011503 5 6 0.000025802 -0.000042358 0.000007773 6 1 0.000006631 -0.000006849 0.000015610 7 1 0.000028275 0.000022328 0.000011930 8 1 0.000036011 0.000005578 -0.000000217 9 6 0.000021840 0.000025608 0.000000507 10 1 0.000004211 0.000001377 -0.000018518 11 1 0.000017135 0.000007832 0.000018008 12 6 -0.000132182 -0.000064135 0.000012565 13 6 0.000081153 -0.000036082 -0.000081074 14 1 0.000027966 -0.000006508 0.000029750 15 1 -0.000029138 -0.000008473 -0.000008939 16 1 0.000005758 -0.000002253 -0.000033982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151597 RMS 0.000045326 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000119064 RMS 0.000032564 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 --- -0.16648 0.00596 0.01424 0.01753 0.01936 Eigenvalues --- 0.02255 0.03162 0.03509 0.04037 0.04234 Eigenvalues --- 0.04770 0.05297 0.05605 0.06354 0.06815 Eigenvalues --- 0.07924 0.09538 0.12441 0.12773 0.13773 Eigenvalues --- 0.14707 0.15158 0.16275 0.18450 0.20438 Eigenvalues --- 0.31560 0.32736 0.35203 0.37342 0.38939 Eigenvalues --- 0.39229 0.39271 0.39382 0.39614 0.39640 Eigenvalues --- 0.39841 0.40120 0.51211 0.52293 0.61594 Eigenvalues --- 0.82649 0.95808 Eigenvectors required to have negative eigenvalues: R4 R6 R12 D2 D21 1 0.38327 0.25146 0.25063 0.23797 -0.20952 R3 R13 D29 D26 D25 1 -0.20764 -0.20668 0.20182 -0.20159 0.19685 Angle between quadratic step and forces= 70.39 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056744 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R2 2.03007 0.00002 0.00000 -0.00005 -0.00005 2.03002 R3 2.62540 -0.00002 0.00000 -0.00007 -0.00007 2.62534 R4 3.81764 0.00012 0.00000 0.00042 0.00042 3.81806 R5 4.81329 -0.00003 0.00000 -0.00268 -0.00268 4.81060 R6 2.62535 0.00006 0.00000 -0.00001 -0.00001 2.62534 R7 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R8 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R9 2.03008 -0.00001 0.00000 -0.00006 -0.00006 2.03002 R10 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R11 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 R12 2.62538 0.00005 0.00000 -0.00004 -0.00004 2.62534 R13 2.62540 -0.00006 0.00000 -0.00006 -0.00006 2.62534 R14 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R15 2.03337 -0.00003 0.00000 -0.00004 -0.00004 2.03333 R16 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 A1 1.98664 0.00001 0.00000 -0.00013 -0.00013 1.98651 A2 2.07711 -0.00004 0.00000 -0.00004 -0.00004 2.07707 A3 1.75488 -0.00001 0.00000 0.00040 0.00040 1.75528 A4 2.07446 0.00001 0.00000 0.00028 0.00028 2.07474 A5 1.68418 -0.00006 0.00000 -0.00102 -0.00102 1.68316 A6 1.77725 0.00010 0.00000 0.00037 0.00037 1.77762 A7 1.27334 0.00005 0.00000 0.00117 0.00117 1.27451 A8 2.10311 0.00003 0.00000 0.00003 0.00003 2.10314 A9 2.06254 0.00002 0.00000 0.00029 0.00029 2.06283 A10 2.06303 -0.00004 0.00000 -0.00020 -0.00020 2.06283 A11 2.07703 -0.00001 0.00000 0.00004 0.00004 2.07707 A12 2.07441 0.00003 0.00000 0.00034 0.00034 2.07474 A13 1.98663 -0.00003 0.00000 -0.00012 -0.00012 1.98651 A14 1.98651 -0.00002 0.00000 0.00000 0.00000 1.98651 A15 2.07700 -0.00001 0.00000 0.00007 0.00007 2.07707 A16 2.07446 0.00003 0.00000 0.00028 0.00028 2.07474 A17 2.10300 0.00001 0.00000 0.00014 0.00014 2.10314 A18 2.06284 -0.00001 0.00000 -0.00001 -0.00001 2.06283 A19 2.06272 0.00001 0.00000 0.00011 0.00011 2.06283 A20 1.77754 0.00007 0.00000 0.00009 0.00009 1.77762 A21 1.75556 -0.00001 0.00000 -0.00027 -0.00027 1.75528 A22 1.68308 -0.00002 0.00000 0.00008 0.00008 1.68316 A23 2.07738 -0.00005 0.00000 -0.00030 -0.00030 2.07708 A24 2.07437 0.00002 0.00000 0.00037 0.00037 2.07474 A25 1.98652 0.00000 0.00000 0.00000 0.00000 1.98651 A26 1.21311 0.00002 0.00000 0.00052 0.00052 1.21363 D1 1.45420 -0.00003 0.00000 0.00010 0.00010 1.45430 D2 -2.24474 -0.00007 0.00000 0.00028 0.00028 -2.24446 D3 -0.37101 0.00001 0.00000 0.00017 0.00017 -0.37084 D4 -3.10206 -0.00005 0.00000 -0.00062 -0.00062 -3.10268 D5 -0.31526 -0.00003 0.00000 -0.00030 -0.00030 -0.31556 D6 0.62583 -0.00002 0.00000 -0.00080 -0.00080 0.62503 D7 -2.87056 0.00000 0.00000 -0.00048 -0.00048 -2.87103 D8 -1.19496 -0.00001 0.00000 0.00009 0.00009 -1.19487 D9 1.59183 0.00000 0.00000 0.00041 0.00041 1.59224 D10 3.10485 0.00003 0.00000 -0.00032 -0.00032 3.10453 D11 -1.03291 0.00000 0.00000 -0.00071 -0.00071 -1.03362 D12 0.98739 -0.00001 0.00000 -0.00075 -0.00075 0.98664 D13 -1.15777 0.00002 0.00000 -0.00063 -0.00063 -1.15839 D14 0.98766 -0.00001 0.00000 -0.00102 -0.00102 0.98664 D15 3.00796 -0.00001 0.00000 -0.00107 -0.00107 3.00690 D16 0.96005 0.00004 0.00000 -0.00056 -0.00056 0.95950 D17 3.10549 0.00001 0.00000 -0.00095 -0.00095 3.10453 D18 -1.15740 0.00001 0.00000 -0.00099 -0.00099 -1.15839 D19 0.80672 0.00002 0.00000 -0.00041 -0.00041 0.80631 D20 3.10282 0.00002 0.00000 -0.00014 -0.00014 3.10268 D21 -0.62533 0.00000 0.00000 0.00030 0.00030 -0.62503 D22 0.31612 -0.00001 0.00000 -0.00056 -0.00056 0.31556 D23 2.87115 -0.00003 0.00000 -0.00012 -0.00012 2.87103 D24 3.10242 0.00002 0.00000 0.00026 0.00026 3.10268 D25 0.31607 0.00000 0.00000 -0.00051 -0.00051 0.31556 D26 -0.62594 0.00003 0.00000 0.00091 0.00091 -0.62503 D27 2.87089 0.00000 0.00000 0.00014 0.00014 2.87103 D28 -1.19515 0.00000 0.00000 0.00028 0.00028 -1.19487 D29 -3.10336 -0.00001 0.00000 0.00068 0.00068 -3.10268 D30 0.62448 0.00003 0.00000 0.00055 0.00055 0.62503 D31 1.59122 0.00002 0.00000 0.00102 0.00102 1.59224 D32 -0.31699 0.00000 0.00000 0.00142 0.00142 -0.31557 D33 -2.87233 0.00004 0.00000 0.00130 0.00130 -2.87103 D34 -0.38271 0.00000 0.00000 0.00009 0.00009 -0.38262 D35 1.53768 0.00006 0.00000 -0.00011 -0.00011 1.53758 D36 -2.16213 0.00003 0.00000 0.00014 0.00014 -2.16199 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.001649 0.001800 YES RMS Displacement 0.000567 0.001200 YES Predicted change in Energy=-2.468296D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,13) 2.0202 -DE/DX = 0.0001 ! ! R5 R(3,14) 2.5471 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3893 -DE/DX = 0.0001 ! ! R7 R(4,8) 1.0759 -DE/DX = 0.0 ! ! R8 R(5,6) 1.076 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0743 -DE/DX = 0.0 ! ! R10 R(9,10) 1.076 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0743 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3893 -DE/DX = 0.0001 ! ! R13 R(12,13) 1.3893 -DE/DX = -0.0001 ! ! R14 R(12,16) 1.0759 -DE/DX = 0.0 ! ! R15 R(13,14) 1.076 -DE/DX = 0.0 ! ! R16 R(13,15) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.826 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0097 -DE/DX = 0.0 ! ! A3 A(2,1,13) 100.5474 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.8579 -DE/DX = 0.0 ! ! A5 A(3,1,13) 96.4964 -DE/DX = -0.0001 ! ! A6 A(4,1,13) 101.8292 -DE/DX = 0.0001 ! ! A7 A(1,3,14) 72.957 -DE/DX = 0.0001 ! ! A8 A(1,4,5) 120.4995 -DE/DX = 0.0 ! ! A9 A(1,4,8) 118.1749 -DE/DX = 0.0 ! ! A10 A(5,4,8) 118.2028 -DE/DX = 0.0 ! ! A11 A(4,5,6) 119.0051 -DE/DX = 0.0 ! ! A12 A(4,5,7) 118.8549 -DE/DX = 0.0 ! ! A13 A(6,5,7) 113.8256 -DE/DX = 0.0 ! ! A14 A(10,9,11) 113.8189 -DE/DX = 0.0 ! ! A15 A(10,9,12) 119.0035 -DE/DX = 0.0 ! ! A16 A(11,9,12) 118.8579 -DE/DX = 0.0 ! ! A17 A(9,12,13) 120.4931 -DE/DX = 0.0 ! ! A18 A(9,12,16) 118.192 -DE/DX = 0.0 ! ! A19 A(13,12,16) 118.1851 -DE/DX = 0.0 ! ! A20 A(1,13,12) 101.8453 -DE/DX = 0.0001 ! ! A21 A(1,13,14) 100.5861 -DE/DX = 0.0 ! ! A22 A(1,13,15) 96.4336 -DE/DX = 0.0 ! ! A23 A(12,13,14) 119.0249 -DE/DX = 0.0 ! ! A24 A(12,13,15) 118.8528 -DE/DX = 0.0 ! ! A25 A(14,13,15) 113.8189 -DE/DX = 0.0 ! ! A26 A(3,14,13) 69.5062 -DE/DX = 0.0 ! ! D1 D(2,1,3,14) 83.3198 -DE/DX = 0.0 ! ! D2 D(4,1,3,14) -128.6143 -DE/DX = -0.0001 ! ! D3 D(13,1,3,14) -21.2573 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) -177.7348 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) -18.0631 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) 35.8575 -DE/DX = 0.0 ! ! D7 D(3,1,4,8) -164.4708 -DE/DX = 0.0 ! ! D8 D(13,1,4,5) -68.4664 -DE/DX = 0.0 ! ! D9 D(13,1,4,8) 91.2053 -DE/DX = 0.0 ! ! D10 D(2,1,13,12) 177.8947 -DE/DX = 0.0 ! ! D11 D(2,1,13,14) -59.1811 -DE/DX = 0.0 ! ! D12 D(2,1,13,15) 56.5735 -DE/DX = 0.0 ! ! D13 D(3,1,13,12) -66.3351 -DE/DX = 0.0 ! ! D14 D(3,1,13,14) 56.589 -DE/DX = 0.0 ! ! D15 D(3,1,13,15) 172.3437 -DE/DX = 0.0 ! ! D16 D(4,1,13,12) 55.0071 -DE/DX = 0.0 ! ! D17 D(4,1,13,14) 177.9312 -DE/DX = 0.0 ! ! D18 D(4,1,13,15) -66.3141 -DE/DX = 0.0 ! ! D19 D(1,3,14,13) 46.2217 -DE/DX = 0.0 ! ! D20 D(1,4,5,6) 177.7785 -DE/DX = 0.0 ! ! D21 D(1,4,5,7) -35.829 -DE/DX = 0.0 ! ! D22 D(8,4,5,6) 18.1123 -DE/DX = 0.0 ! ! D23 D(8,4,5,7) 164.5048 -DE/DX = 0.0 ! ! D24 D(10,9,12,13) 177.7555 -DE/DX = 0.0 ! ! D25 D(10,9,12,16) 18.1095 -DE/DX = 0.0 ! ! D26 D(11,9,12,13) -35.8639 -DE/DX = 0.0 ! ! D27 D(11,9,12,16) 164.4901 -DE/DX = 0.0 ! ! D28 D(9,12,13,1) -68.4771 -DE/DX = 0.0 ! ! D29 D(9,12,13,14) -177.8095 -DE/DX = 0.0 ! ! D30 D(9,12,13,15) 35.78 -DE/DX = 0.0 ! ! D31 D(16,12,13,1) 91.1703 -DE/DX = 0.0 ! ! D32 D(16,12,13,14) -18.1621 -DE/DX = 0.0 ! ! D33 D(16,12,13,15) -164.5727 -DE/DX = 0.0 ! ! D34 D(1,13,14,3) -21.9278 -DE/DX = 0.0 ! ! D35 D(12,13,14,3) 88.1028 -DE/DX = 0.0001 ! ! D36 D(15,13,14,3) -123.8808 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RHF|3-21G|C6H10|JCW311|11-Mar-2014 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ch air ts_opt||0,1|C,4.1295651777,-4.2132832857,-0.1257884591|H,3.1749500 187,-3.7202886538,-0.0672428467|H,4.1111687958,-5.2352961557,0.2046582 041|C,5.2859283101,-3.4673932727,0.0656250991|C,6.5359920784,-4.062529 5682,-0.0494310245|H,7.4160286274,-3.4546774578,0.0680453543|H,6.66058 37326,-5.0757395214,0.2851497548|H,5.2216094708,-2.3975366398,-0.02779 11398|C,6.6244179173,-4.464272174,-2.026646652|H,7.5788712034,-4.95757 45159,-2.0852016874|H,6.6432590872,-3.4423080988,-2.357177038|C,5.4679 239477,-5.209824931,-2.2184776051|C,4.2180319561,-4.6141845651,-2.1038 394066|H,3.3375605315,-5.2213099649,-2.2220597145|H,4.094187074,-3.600 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BERNARD OF CLAIRVAUX Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 11 12:29:42 2014.