Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2040. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 13-Oct-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\chair_ts_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral=gri d=ultrafine ---------------------------------------------------------------------- 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=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=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=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.35365 2.42189 -0.10697 H -0.99635 3.26683 -0.25757 H -0.81553 1.48958 0.15931 C 1.02363 2.52547 -0.24992 H 1.43025 3.48454 -0.51799 C 1.91054 1.4724 -0.06958 H 1.56177 0.49266 0.19858 H 2.96751 1.60459 -0.1921 C 1.26231 0.47179 1.77936 H 1.76083 -0.47526 1.84452 H 1.87455 1.34706 1.66758 C -0.12179 0.56671 1.83695 H -0.6836 -0.34362 1.94961 C -0.82836 1.75948 1.75867 H -0.32056 2.69908 1.64585 H -1.89926 1.77907 1.80829 Add virtual bond connecting atoms C9 and H7 Dist= 3.04D+00. Add virtual bond connecting atoms H11 and C6 Dist= 3.29D+00. Add virtual bond connecting atoms H11 and H7 Dist= 3.27D+00. Add virtual bond connecting atoms C14 and H3 Dist= 3.07D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0722 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.074 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(3,14) 1.622 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0756 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3885 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.074 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0722 calculate D2E/DX2 analytically ! ! R9 R(6,11) 1.742 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.609 calculate D2E/DX2 analytically ! ! R11 R(7,11) 1.728 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0722 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.074 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.3885 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0756 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.3885 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.074 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0722 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.4591 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.4197 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.1212 calculate D2E/DX2 analytically ! ! A4 A(1,3,14) 95.9367 calculate D2E/DX2 analytically ! ! A5 A(1,4,5) 117.8473 calculate D2E/DX2 analytically ! ! A6 A(1,4,6) 124.3054 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 117.8473 calculate D2E/DX2 analytically ! ! A8 A(4,6,7) 121.1212 calculate D2E/DX2 analytically ! ! A9 A(4,6,8) 121.4197 calculate D2E/DX2 analytically ! ! A10 A(4,6,11) 99.8394 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 117.4591 calculate D2E/DX2 analytically ! ! A12 A(8,6,11) 98.2319 calculate D2E/DX2 analytically ! ! A13 A(6,7,9) 108.5157 calculate D2E/DX2 analytically ! ! A14 A(7,9,10) 89.1191 calculate D2E/DX2 analytically ! ! A15 A(7,9,12) 103.0249 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 117.4591 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 121.4197 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 121.1212 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 100.0324 calculate D2E/DX2 analytically ! ! A20 A(9,12,13) 117.8473 calculate D2E/DX2 analytically ! ! A21 A(9,12,14) 124.3054 calculate D2E/DX2 analytically ! ! A22 A(13,12,14) 117.8473 calculate D2E/DX2 analytically ! ! A23 A(3,14,12) 84.7573 calculate D2E/DX2 analytically ! ! A24 A(3,14,15) 92.1926 calculate D2E/DX2 analytically ! ! A25 A(3,14,16) 93.2432 calculate D2E/DX2 analytically ! ! A26 A(12,14,15) 121.1212 calculate D2E/DX2 analytically ! ! A27 A(12,14,16) 121.4197 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 117.4591 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,14) -87.0726 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,14) 92.9274 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) -180.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D7 D(1,3,14,12) -123.7502 calculate D2E/DX2 analytically ! ! D8 D(1,3,14,15) -2.6934 calculate D2E/DX2 analytically ! ! D9 D(1,3,14,16) 114.9756 calculate D2E/DX2 analytically ! ! D10 D(1,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,4,6,8) -180.0 calculate D2E/DX2 analytically ! ! D12 D(1,4,6,11) -73.9644 calculate D2E/DX2 analytically ! ! D13 D(5,4,6,7) 180.0 calculate D2E/DX2 analytically ! ! D14 D(5,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D15 D(5,4,6,11) 106.0356 calculate D2E/DX2 analytically ! ! D16 D(4,6,7,9) -79.6692 calculate D2E/DX2 analytically ! ! D17 D(8,6,7,9) 100.3308 calculate D2E/DX2 analytically ! ! D18 D(4,6,11,9) 104.1817 calculate D2E/DX2 analytically ! ! D19 D(8,6,11,9) -131.7843 calculate D2E/DX2 analytically ! ! D20 D(6,7,9,10) -135.3772 calculate D2E/DX2 analytically ! ! D21 D(6,7,9,12) 102.5109 calculate D2E/DX2 analytically ! ! D22 D(10,9,11,6) 92.2441 calculate D2E/DX2 analytically ! ! D23 D(12,9,11,6) -87.7559 calculate D2E/DX2 analytically ! ! D24 D(7,9,12,13) 97.0549 calculate D2E/DX2 analytically ! ! D25 D(7,9,12,14) -82.9451 calculate D2E/DX2 analytically ! ! D26 D(10,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D27 D(10,9,12,14) 180.0 calculate D2E/DX2 analytically ! ! D28 D(11,9,12,13) -180.0 calculate D2E/DX2 analytically ! ! D29 D(11,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D30 D(9,12,14,3) 89.3972 calculate D2E/DX2 analytically ! ! D31 D(9,12,14,15) 0.0 calculate D2E/DX2 analytically ! ! D32 D(9,12,14,16) -180.0 calculate D2E/DX2 analytically ! ! D33 D(13,12,14,3) -90.6028 calculate D2E/DX2 analytically ! ! D34 D(13,12,14,15) 180.0 calculate D2E/DX2 analytically ! ! D35 D(13,12,14,16) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 91 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.353648 2.421890 -0.106973 2 1 0 -0.996347 3.266832 -0.257566 3 1 0 -0.815527 1.489580 0.159310 4 6 0 1.023634 2.525467 -0.249919 5 1 0 1.430248 3.484537 -0.517987 6 6 0 1.910540 1.472403 -0.069576 7 1 0 1.561772 0.492660 0.198575 8 1 0 2.967508 1.604589 -0.192097 9 6 0 1.262311 0.471792 1.779364 10 1 0 1.760825 -0.475259 1.844520 11 1 0 1.874555 1.347065 1.667579 12 6 0 -0.121793 0.566710 1.836951 13 1 0 -0.683598 -0.343616 1.949610 14 6 0 -0.828358 1.759482 1.758671 15 1 0 -0.320557 2.699084 1.645853 16 1 0 -1.899255 1.779068 1.808295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072226 0.000000 3 H 1.073983 1.834422 0.000000 4 C 1.388549 2.151745 2.150126 0.000000 5 H 2.116704 2.450220 3.079300 1.075644 0.000000 6 C 2.455497 3.421302 2.735712 1.388549 2.116704 7 H 2.735712 3.801062 2.578166 2.150126 3.079300 8 H 3.421302 4.298778 3.801062 2.151745 2.450220 9 C 3.157921 4.130722 2.824513 2.896987 3.792447 10 H 4.083233 5.101373 3.652138 3.732892 4.622845 11 H 3.044531 3.953956 3.087349 2.406137 3.089158 12 C 2.697089 3.527394 2.036525 3.082817 4.058112 13 H 3.462141 4.243203 2.565772 3.998025 5.021168 14 C 2.035869 2.523002 1.622026 2.837436 3.641467 15 H 1.774917 2.098103 1.979319 2.330439 2.892137 16 H 2.543693 2.701197 1.994347 3.651936 4.405202 6 7 8 9 10 6 C 0.000000 7 H 1.073983 0.000000 8 H 1.072226 1.834422 0.000000 9 C 2.200000 1.609038 2.842109 0.000000 10 H 2.734879 1.919798 3.151136 1.072226 0.000000 11 H 1.742043 1.727950 2.172386 1.073983 1.834422 12 C 2.930102 2.350351 3.839011 1.388549 2.151745 13 H 3.755607 2.967687 4.659719 2.116704 2.450220 14 C 3.305520 3.122733 4.270607 2.455497 3.421302 15 H 3.070054 3.241309 3.922672 2.735712 3.801062 16 H 4.258518 4.027996 5.264732 3.421302 4.298778 11 12 13 14 15 11 H 0.000000 12 C 2.150126 0.000000 13 H 3.079300 1.075644 0.000000 14 C 2.735712 1.388549 2.116704 0.000000 15 H 2.578166 2.150126 3.079300 1.073983 0.000000 16 H 3.801062 2.151745 2.450220 1.072226 1.834422 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 -0.703600 -1.325709 -0.321790 2 1 0 -0.914792 -2.348762 -0.080070 3 1 0 0.170195 -1.126917 -0.913739 4 6 0 -1.526218 -0.294697 0.112241 5 1 0 -2.387600 -0.553616 0.702150 6 6 0 -1.310009 1.048571 -0.165161 7 1 0 -0.466508 1.365974 -0.749286 8 1 0 -1.976416 1.807830 0.194136 9 6 0 0.833795 1.383238 0.198300 10 1 0 1.103117 2.334551 -0.216594 11 1 0 0.026864 1.362475 0.906729 12 6 0 1.500648 0.220495 -0.164199 13 1 0 2.300911 0.302060 -0.878296 14 6 0 1.202380 -1.040615 0.334505 15 1 0 0.413862 -1.182465 1.049738 16 1 0 1.748390 -1.908827 0.021857 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8074629 3.7043960 2.2498939 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 230.9404904707 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= 9.69D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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=4724394. 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) = -231.445516972 A.U. after 16 cycles NFock= 16 Conv=0.39D-08 -V/T= 1.9997 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=4700672. 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= 6.04D-02 9.69D-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= 1.87D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-07 6.66D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-09 6.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.29D-12 3.35D-07. 34 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-14 2.71D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 304 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 -- -11.18331 -11.17805 -11.16814 -11.16776 -11.16658 Alpha occ. eigenvalues -- -11.16571 -1.12506 -1.04092 -0.99969 -0.87327 Alpha occ. eigenvalues -- -0.81416 -0.72739 -0.67764 -0.65119 -0.62158 Alpha occ. eigenvalues -- -0.60564 -0.56207 -0.53993 -0.53173 -0.52153 Alpha occ. eigenvalues -- -0.41974 -0.31929 -0.24296 Alpha virt. eigenvalues -- 0.11213 0.16555 0.27408 0.28460 0.31133 Alpha virt. eigenvalues -- 0.32227 0.33270 0.35678 0.36308 0.37164 Alpha virt. eigenvalues -- 0.38606 0.40072 0.41171 0.50650 0.55191 Alpha virt. eigenvalues -- 0.55483 0.62186 0.82417 0.89755 0.90902 Alpha virt. eigenvalues -- 0.94055 0.99478 1.01944 1.04960 1.05713 Alpha virt. eigenvalues -- 1.06000 1.07603 1.16221 1.18547 1.20656 Alpha virt. eigenvalues -- 1.23080 1.23429 1.29363 1.31934 1.33360 Alpha virt. eigenvalues -- 1.33963 1.36248 1.39981 1.40762 1.44084 Alpha virt. eigenvalues -- 1.44612 1.58010 1.63061 1.67550 1.71656 Alpha virt. eigenvalues -- 1.77603 1.91052 2.00645 2.10752 2.14996 Alpha virt. eigenvalues -- 2.33789 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.590453 0.392059 0.407643 0.374372 -0.040285 -0.096623 2 H 0.392059 0.448088 -0.016722 -0.044277 -0.001642 0.002272 3 H 0.407643 -0.016722 0.442483 -0.045023 0.001687 0.002003 4 C 0.374372 -0.044277 -0.045023 5.281827 0.408648 0.463094 5 H -0.040285 -0.001642 0.001687 0.408648 0.441655 -0.036680 6 C -0.096623 0.002272 0.002003 0.463094 -0.036680 5.522836 7 H 0.003237 -0.000036 0.001428 -0.047105 0.001681 0.409509 8 H 0.002202 -0.000029 -0.000009 -0.044423 -0.001663 0.386246 9 C -0.008146 0.000154 0.000368 -0.029813 -0.000137 -0.050292 10 H 0.000023 0.000000 0.000020 0.001052 -0.000004 -0.005109 11 H -0.000229 -0.000008 0.000139 -0.013314 -0.000246 -0.043000 12 C -0.068595 0.002206 -0.045133 0.002135 -0.000213 -0.032426 13 H 0.000135 -0.000014 0.000132 -0.000105 0.000000 -0.000095 14 C 0.027910 -0.009327 -0.060288 -0.040967 -0.000090 -0.004111 15 H -0.043639 -0.001239 -0.009854 -0.019302 0.000049 0.000569 16 H -0.010009 -0.000214 -0.001886 0.001421 -0.000008 0.000039 7 8 9 10 11 12 1 C 0.003237 0.002202 -0.008146 0.000023 -0.000229 -0.068595 2 H -0.000036 -0.000029 0.000154 0.000000 -0.000008 0.002206 3 H 0.001428 -0.000009 0.000368 0.000020 0.000139 -0.045133 4 C -0.047105 -0.044423 -0.029813 0.001052 -0.013314 0.002135 5 H 0.001681 -0.001663 -0.000137 -0.000004 -0.000246 -0.000213 6 C 0.409509 0.386246 -0.050292 -0.005109 -0.043000 -0.032426 7 H 0.455689 -0.019058 -0.057737 -0.001127 -0.037775 -0.019697 8 H -0.019058 0.448685 -0.000529 0.000006 0.001388 0.000842 9 C -0.057737 -0.000529 5.552969 0.387808 0.406703 0.465183 10 H -0.001127 0.000006 0.387808 0.440056 -0.016810 -0.043869 11 H -0.037775 0.001388 0.406703 -0.016810 0.438668 -0.045258 12 C -0.019697 0.000842 0.465183 -0.043869 -0.045258 5.359490 13 H -0.000228 -0.000002 -0.035967 -0.001367 0.001601 0.409491 14 C 0.000147 0.000008 -0.101726 0.002154 0.002604 0.368665 15 H -0.000015 0.000022 0.002179 -0.000014 0.001328 -0.041704 16 H -0.000015 0.000000 0.002317 -0.000032 -0.000016 -0.044836 13 14 15 16 1 C 0.000135 0.027910 -0.043639 -0.010009 2 H -0.000014 -0.009327 -0.001239 -0.000214 3 H 0.000132 -0.060288 -0.009854 -0.001886 4 C -0.000105 -0.040967 -0.019302 0.001421 5 H 0.000000 -0.000090 0.000049 -0.000008 6 C -0.000095 -0.004111 0.000569 0.000039 7 H -0.000228 0.000147 -0.000015 -0.000015 8 H -0.000002 0.000008 0.000022 0.000000 9 C -0.035967 -0.101726 0.002179 0.002317 10 H -0.001367 0.002154 -0.000014 -0.000032 11 H 0.001601 0.002604 0.001328 -0.000016 12 C 0.409491 0.368665 -0.041704 -0.044836 13 H 0.437172 -0.040554 0.001586 -0.001361 14 C -0.040554 5.613024 0.396997 0.390823 15 H 0.001586 0.396997 0.416553 -0.014571 16 H -0.001361 0.390823 -0.014571 0.434971 Mulliken charges: 1 1 C -0.530508 2 H 0.228728 3 H 0.323010 4 C -0.248220 5 H 0.227246 6 C -0.518231 7 H 0.311102 8 H 0.226314 9 C -0.533334 10 H 0.237215 11 H 0.304225 12 C -0.266282 13 H 0.229575 14 C -0.545270 15 H 0.311054 16 H 0.243376 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021230 4 C -0.020974 6 C 0.019185 9 C 0.008106 12 C -0.036707 14 C 0.009159 APT charges: 1 1 C -0.854894 2 H 0.566353 3 H 0.298062 4 C -0.586254 5 H 0.582854 6 C -0.900454 7 H 0.307113 8 H 0.605735 9 C -0.897806 10 H 0.585563 11 H 0.318256 12 C -0.591896 13 H 0.567533 14 C -0.886369 15 H 0.301189 16 H 0.585014 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.009522 4 C -0.003401 6 C 0.012394 9 C 0.006014 12 C -0.024363 14 C -0.000165 Electronic spatial extent (au): = 592.9232 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1510 Y= -0.0468 Z= 0.1967 Tot= 0.2523 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.4735 YY= -34.8019 ZZ= -42.8435 XY= -1.4176 XZ= -6.1143 YZ= -1.2198 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7672 YY= 4.9044 ZZ= -3.1372 XY= -1.4176 XZ= -6.1143 YZ= -1.2198 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1907 YYY= 0.5356 ZZZ= 0.7987 XYY= 0.5569 XXY= -1.4040 XXZ= -0.5501 XZZ= 0.9160 YZZ= 0.5420 YYZ= 0.1647 XYZ= -0.1456 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -414.5498 YYYY= -304.7386 ZZZZ= -76.8825 XXXY= -6.6460 XXXZ= -29.1682 YYYX= -3.2862 YYYZ= -5.8393 ZZZX= -10.3412 ZZZY= -2.3227 XXYY= -116.9150 XXZZ= -87.6208 YYZZ= -73.4815 XXYZ= -1.1149 YYXZ= -10.1959 ZZXY= -0.2246 N-N= 2.309404904707D+02 E-N=-9.996805615972D+02 KE= 2.315152305826D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 84.350 -2.524 79.944 -1.982 -0.559 32.767 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 -0.019492464 -0.012421320 -0.021628164 2 1 0.000392521 -0.000776303 -0.001838418 3 1 -0.005655129 0.003164858 -0.070505061 4 6 0.029217403 -0.024421927 -0.011769689 5 1 0.000680022 0.000459605 0.003894186 6 6 -0.020551861 0.025839850 -0.053130826 7 1 0.006596116 -0.001136657 -0.061108196 8 1 0.001734018 0.001563150 0.007866370 9 6 -0.040646425 0.006287657 0.053170057 10 1 0.000153799 -0.000829890 -0.002480710 11 1 -0.000523448 -0.004546389 0.051444111 12 6 0.039401878 -0.019361484 0.038334416 13 1 0.000515989 -0.000271624 -0.003545835 14 6 0.012328492 0.024901702 0.018775983 15 1 -0.005066407 0.001278665 0.052431310 16 1 0.000915497 0.000270104 0.000090465 ------------------------------------------------------------------- Cartesian Forces: Max 0.070505061 RMS 0.024953126 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.091126004 RMS 0.016560775 Search for a saddle point. Step number 1 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06579 0.00805 0.01123 0.01383 0.01478 Eigenvalues --- 0.01612 0.01903 0.02245 0.02448 0.02970 Eigenvalues --- 0.03175 0.03274 0.04117 0.04190 0.04636 Eigenvalues --- 0.06363 0.06865 0.07980 0.08929 0.09359 Eigenvalues --- 0.10583 0.11611 0.13320 0.14909 0.15350 Eigenvalues --- 0.18412 0.19458 0.22128 0.31850 0.33696 Eigenvalues --- 0.35742 0.38672 0.38831 0.39104 0.40145 Eigenvalues --- 0.40278 0.40307 0.40445 0.41183 0.45545 Eigenvalues --- 0.48440 0.54542 Eigenvectors required to have negative eigenvalues: A4 A24 D33 D31 D30 1 -0.38925 0.35743 0.19780 -0.19520 0.19356 D34 R10 D6 D5 R16 1 -0.19096 0.17667 -0.17624 -0.17177 0.16357 RFO step: Lambda0=1.525069667D-02 Lambda=-8.35940318D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.438 Iteration 1 RMS(Cart)= 0.04430899 RMS(Int)= 0.00095892 Iteration 2 RMS(Cart)= 0.00116621 RMS(Int)= 0.00039316 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00039316 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02621 -0.00059 0.00000 0.00072 0.00072 2.02693 R2 2.02953 -0.01126 0.00000 -0.00171 -0.00223 2.02731 R3 2.62398 0.01120 0.00000 -0.03230 -0.03239 2.59158 R4 3.06518 0.09113 0.00000 0.18861 0.18872 3.25390 R5 2.03267 -0.00030 0.00000 0.00052 0.00052 2.03320 R6 2.62398 -0.02684 0.00000 0.01119 0.01158 2.63556 R7 2.02953 -0.00526 0.00000 -0.01077 -0.01012 2.01941 R8 2.02621 0.00100 0.00000 0.00027 0.00027 2.02648 R9 3.29198 0.05461 0.00000 0.06967 0.06977 3.36175 R10 3.04064 0.04719 0.00000 0.08215 0.08254 3.12318 R11 3.26535 0.01980 0.00000 0.14876 0.14817 3.41352 R12 2.02621 0.00065 0.00000 -0.00002 -0.00002 2.02619 R13 2.02953 -0.00151 0.00000 -0.01542 -0.01535 2.01418 R14 2.62398 -0.03472 0.00000 0.00859 0.00862 2.63260 R15 2.03267 -0.00041 0.00000 -0.00003 -0.00003 2.03264 R16 2.62398 0.01601 0.00000 -0.03392 -0.03438 2.58960 R17 2.02953 -0.00678 0.00000 -0.00949 -0.00949 2.02004 R18 2.02621 -0.00091 0.00000 0.00159 0.00159 2.02781 A1 2.05005 0.00263 0.00000 0.00754 0.00708 2.05712 A2 2.11917 0.00212 0.00000 0.00703 0.00660 2.12577 A3 2.11396 -0.00475 0.00000 -0.01457 -0.01628 2.09768 A4 1.67441 0.02319 0.00000 0.07644 0.07638 1.75079 A5 2.05682 -0.00063 0.00000 0.00903 0.00896 2.06579 A6 2.16954 0.00230 0.00000 0.00072 0.00079 2.17033 A7 2.05682 -0.00167 0.00000 -0.00975 -0.00981 2.04702 A8 2.11396 0.00644 0.00000 0.01613 0.01595 2.12992 A9 2.11917 -0.00318 0.00000 -0.00347 -0.00374 2.11543 A10 1.74253 0.01497 0.00000 0.01914 0.01925 1.76178 A11 2.05005 -0.00326 0.00000 -0.01265 -0.01228 2.03777 A12 1.71447 -0.00297 0.00000 -0.05542 -0.05576 1.65871 A13 1.89396 0.01411 0.00000 -0.05476 -0.05435 1.83960 A14 1.55542 -0.00204 0.00000 -0.02662 -0.02651 1.52891 A15 1.79812 0.00331 0.00000 0.00012 -0.00002 1.79810 A16 2.05005 -0.00257 0.00000 -0.00585 -0.00626 2.04378 A17 2.11917 -0.00063 0.00000 -0.00731 -0.00761 2.11156 A18 2.11396 0.00320 0.00000 0.01316 0.01361 2.12758 A19 1.74589 0.00693 0.00000 -0.04009 -0.04000 1.70590 A20 2.05682 0.00204 0.00000 -0.00870 -0.00841 2.04842 A21 2.16954 -0.00520 0.00000 0.00325 0.00256 2.17210 A22 2.05682 0.00316 0.00000 0.00545 0.00573 2.06255 A23 1.47929 0.00449 0.00000 0.01598 0.01517 1.49447 A24 1.60906 0.02855 0.00000 -0.03310 -0.03255 1.57651 A25 1.62740 -0.00342 0.00000 -0.00216 -0.00206 1.62534 A26 2.11396 0.00376 0.00000 0.01236 0.01191 2.12588 A27 2.11917 -0.00112 0.00000 -0.00273 -0.00235 2.11682 A28 2.05005 -0.00264 0.00000 -0.00963 -0.00978 2.04027 D1 -1.51970 -0.01011 0.00000 0.01727 0.01758 -1.50213 D2 1.62189 -0.02049 0.00000 -0.05895 -0.05865 1.56324 D3 0.00000 -0.00066 0.00000 -0.02302 -0.02284 -0.02284 D4 3.14159 -0.00573 0.00000 -0.03434 -0.03420 3.10739 D5 -3.14159 0.01013 0.00000 0.05624 0.05645 -3.08514 D6 0.00000 0.00506 0.00000 0.04492 0.04509 0.04509 D7 -2.15985 -0.00010 0.00000 0.01760 0.01853 -2.14132 D8 -0.04701 0.00123 0.00000 0.03262 0.03288 -0.01413 D9 2.00670 0.00072 0.00000 0.02001 0.02055 2.02725 D10 0.00000 0.00435 0.00000 0.03181 0.03218 0.03218 D11 -3.14159 0.00389 0.00000 0.01896 0.01905 -3.12254 D12 -1.29092 0.00938 0.00000 -0.03703 -0.03730 -1.32822 D13 3.14159 -0.00072 0.00000 0.02050 0.02093 -3.12066 D14 0.00000 -0.00118 0.00000 0.00765 0.00781 0.00781 D15 1.85067 0.00431 0.00000 -0.04835 -0.04854 1.80213 D16 -1.39049 -0.00972 0.00000 -0.05948 -0.05928 -1.44977 D17 1.75110 -0.00929 0.00000 -0.04712 -0.04670 1.70440 D18 1.81831 -0.00005 0.00000 0.01659 0.01755 1.83586 D19 -2.30007 0.00005 0.00000 0.00149 0.00207 -2.29800 D20 -2.36278 -0.00262 0.00000 0.01457 0.01449 -2.34828 D21 1.78915 -0.00185 0.00000 0.02913 0.02909 1.81824 D22 1.60996 -0.00875 0.00000 -0.00996 -0.00967 1.60029 D23 -1.53163 -0.00006 0.00000 -0.03417 -0.03407 -1.56570 D24 1.69393 -0.00636 0.00000 -0.04941 -0.04908 1.64485 D25 -1.44767 -0.00101 0.00000 -0.03286 -0.03249 -1.48016 D26 0.00000 -0.00582 0.00000 -0.01498 -0.01482 -0.01482 D27 3.14159 -0.00047 0.00000 0.00157 0.00177 -3.13982 D28 -3.14159 -0.01486 0.00000 0.01020 0.01051 -3.13108 D29 0.00000 -0.00951 0.00000 0.02675 0.02710 0.02710 D30 1.56028 0.00008 0.00000 -0.03952 -0.03920 1.52107 D31 0.00000 -0.03573 0.00000 -0.00918 -0.00904 -0.00904 D32 -3.14159 -0.00111 0.00000 -0.03208 -0.03221 3.10938 D33 -1.58132 0.00543 0.00000 -0.02297 -0.02249 -1.60381 D34 3.14159 -0.03038 0.00000 0.00738 0.00768 -3.13391 D35 0.00000 0.00425 0.00000 -0.01552 -0.01550 -0.01550 Item Value Threshold Converged? Maximum Force 0.091126 0.000450 NO RMS Force 0.016561 0.000300 NO Maximum Displacement 0.146781 0.001800 NO RMS Displacement 0.044553 0.001200 NO Predicted change in Energy=-2.677859D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.342885 2.447952 -0.184646 2 1 0 -0.973217 3.304408 -0.324826 3 1 0 -0.806700 1.527186 0.111962 4 6 0 1.022207 2.530947 -0.286589 5 1 0 1.459281 3.482223 -0.534877 6 6 0 1.893456 1.462316 -0.076635 7 1 0 1.540799 0.480539 0.155117 8 1 0 2.955668 1.588215 -0.152972 9 6 0 1.266451 0.486040 1.784894 10 1 0 1.769059 -0.460133 1.827161 11 1 0 1.875958 1.356207 1.699075 12 6 0 -0.121855 0.565041 1.869285 13 1 0 -0.664813 -0.358666 1.963818 14 6 0 -0.836209 1.733484 1.821195 15 1 0 -0.356371 2.683425 1.720982 16 1 0 -1.908515 1.733104 1.861666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072607 0.000000 3 H 1.072805 1.837670 0.000000 4 C 1.371407 2.140426 2.123978 0.000000 5 H 2.107174 2.448017 3.061902 1.075921 0.000000 6 C 2.446296 3.416536 2.707511 1.394678 2.116251 7 H 2.744889 3.811149 2.570619 2.160605 3.081046 8 H 3.408901 4.290804 3.772179 2.155196 2.443828 9 C 3.212187 4.172557 2.860181 2.921017 3.794158 10 H 4.118814 5.130584 3.677754 3.737953 4.606230 11 H 3.108629 4.001182 3.121668 2.460033 3.111929 12 C 2.795146 3.611520 2.117290 3.133921 4.097553 13 H 3.549174 4.330256 2.646873 4.032398 5.050513 14 C 2.185687 2.663077 1.721890 2.921029 3.725378 15 H 1.920168 2.225186 2.031903 2.440096 3.003926 16 H 2.673873 2.850356 2.077947 3.720307 4.488306 6 7 8 9 10 6 C 0.000000 7 H 1.068626 0.000000 8 H 1.072368 1.823108 0.000000 9 C 2.193523 1.652716 2.797064 0.000000 10 H 2.708455 1.932019 3.086211 1.072215 0.000000 11 H 1.778963 1.806359 2.156311 1.065859 1.823987 12 C 2.941630 2.389546 3.821983 1.393110 2.151351 13 H 3.744885 2.973279 4.623747 2.115496 2.439816 14 C 3.335620 3.161622 4.277473 2.445120 3.405791 15 H 3.127980 3.302105 3.959898 2.732423 3.796141 16 H 4.276134 4.047097 5.266882 3.411960 4.282059 11 12 13 14 15 11 H 0.000000 12 C 2.155498 0.000000 13 H 3.076751 1.075628 0.000000 14 C 2.741004 1.370355 2.103998 0.000000 15 H 2.597167 2.136479 3.067315 1.068960 0.000000 16 H 3.806668 2.134616 2.435719 1.073069 1.825391 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 -0.851479 -1.301420 -0.330231 2 1 0 -1.114172 -2.305810 -0.060642 3 1 0 0.037457 -1.154774 -0.912638 4 6 0 -1.564834 -0.221453 0.123150 5 1 0 -2.421589 -0.400982 0.748728 6 6 0 -1.247962 1.106619 -0.161361 7 1 0 -0.424905 1.370927 -0.789596 8 1 0 -1.831845 1.914231 0.234641 9 6 0 0.904692 1.337108 0.191475 10 1 0 1.195642 2.271657 -0.246261 11 1 0 0.134647 1.364707 0.927901 12 6 0 1.533144 0.148230 -0.172354 13 1 0 2.307732 0.206025 -0.916430 14 6 0 1.217767 -1.083392 0.339033 15 1 0 0.453213 -1.208617 1.075547 16 1 0 1.715853 -1.971518 0.000476 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8020782 3.5497849 2.1991598 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 229.1270596821 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= 9.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999652 0.001576 -0.006144 0.025599 Ang= 3.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724249. 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) = -231.472564085 A.U. after 15 cycles NFock= 15 Conv=0.77D-08 -V/T= 2.0000 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 -0.011594409 -0.010492863 -0.014185698 2 1 0.000201793 -0.000517728 -0.001135917 3 1 -0.005096115 0.004595777 -0.056168258 4 6 0.018758808 -0.015000611 -0.009379863 5 1 0.000519482 0.000498041 0.003501702 6 6 -0.014529647 0.014404220 -0.038427386 7 1 0.002067035 -0.006360297 -0.055659320 8 1 0.001056953 0.001287743 0.007648733 9 6 -0.024451228 0.005343956 0.037421888 10 1 0.000419508 -0.000390459 -0.001970509 11 1 0.003153209 0.002654840 0.047544586 12 6 0.025396771 -0.012574724 0.029550505 13 1 0.000107511 -0.000121944 -0.002930670 14 6 0.005831172 0.015795804 0.016609426 15 1 -0.002427949 0.000954127 0.037432621 16 1 0.000587105 -0.000075883 0.000148160 ------------------------------------------------------------------- Cartesian Forces: Max 0.056168258 RMS 0.019032570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069051513 RMS 0.012111409 Search for a saddle point. Step number 2 out of a maximum of 91 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 --- -0.06582 0.00786 0.01130 0.01369 0.01477 Eigenvalues --- 0.01610 0.01896 0.02248 0.02432 0.02927 Eigenvalues --- 0.03177 0.03261 0.04175 0.04216 0.04811 Eigenvalues --- 0.06399 0.06877 0.07970 0.08931 0.09358 Eigenvalues --- 0.10548 0.11597 0.13300 0.14889 0.15346 Eigenvalues --- 0.18397 0.19296 0.21673 0.31835 0.33628 Eigenvalues --- 0.35537 0.38554 0.38830 0.39102 0.40137 Eigenvalues --- 0.40277 0.40307 0.40445 0.41040 0.45525 Eigenvalues --- 0.48438 0.54452 Eigenvectors required to have negative eigenvalues: A4 A24 D33 D31 D30 1 0.40096 -0.35126 -0.19945 0.19269 -0.19199 D34 R10 D6 D5 R16 1 0.18523 -0.17571 0.17557 0.16788 -0.16280 RFO step: Lambda0=6.233578993D-03 Lambda=-6.22471088D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.441 Iteration 1 RMS(Cart)= 0.03723377 RMS(Int)= 0.00063063 Iteration 2 RMS(Cart)= 0.00083602 RMS(Int)= 0.00026230 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00026230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02693 -0.00038 0.00000 0.00069 0.00069 2.02763 R2 2.02731 -0.00807 0.00000 -0.00844 -0.00875 2.01856 R3 2.59158 0.00793 0.00000 -0.02233 -0.02240 2.56918 R4 3.25390 0.06905 0.00000 0.18718 0.18717 3.44107 R5 2.03320 -0.00016 0.00000 0.00032 0.00032 2.03352 R6 2.63556 -0.01607 0.00000 0.01137 0.01159 2.64715 R7 2.01941 -0.00406 0.00000 -0.01000 -0.00948 2.00993 R8 2.02648 0.00065 0.00000 0.00007 0.00007 2.02655 R9 3.36175 0.04039 0.00000 0.07278 0.07291 3.43467 R10 3.12318 0.03668 0.00000 0.09046 0.09086 3.21404 R11 3.41352 0.02118 0.00000 0.16739 0.16683 3.58036 R12 2.02619 0.00046 0.00000 -0.00010 -0.00010 2.02609 R13 2.01418 -0.00117 0.00000 -0.01264 -0.01265 2.00153 R14 2.63260 -0.02061 0.00000 0.01129 0.01133 2.64393 R15 2.03264 -0.00021 0.00000 0.00032 0.00032 2.03297 R16 2.58960 0.01075 0.00000 -0.02445 -0.02470 2.56490 R17 2.02004 -0.00375 0.00000 -0.00548 -0.00548 2.01456 R18 2.02781 -0.00058 0.00000 0.00083 0.00083 2.02864 A1 2.05712 0.00172 0.00000 0.00417 0.00418 2.06131 A2 2.12577 0.00100 0.00000 0.00102 0.00105 2.12682 A3 2.09768 -0.00324 0.00000 -0.00793 -0.00871 2.08897 A4 1.75079 0.01405 0.00000 0.03308 0.03297 1.78377 A5 2.06579 -0.00046 0.00000 0.00695 0.00693 2.07272 A6 2.17033 0.00171 0.00000 -0.00030 -0.00031 2.17002 A7 2.04702 -0.00128 0.00000 -0.00675 -0.00677 2.04024 A8 2.12992 0.00441 0.00000 0.01080 0.01043 2.14035 A9 2.11543 -0.00199 0.00000 -0.00326 -0.00349 2.11194 A10 1.76178 0.00998 0.00000 0.01147 0.01155 1.77333 A11 2.03777 -0.00243 0.00000 -0.00774 -0.00729 2.03048 A12 1.65871 -0.00395 0.00000 -0.05231 -0.05272 1.60599 A13 1.83960 0.00698 0.00000 -0.06344 -0.06305 1.77656 A14 1.52891 -0.00205 0.00000 -0.02433 -0.02431 1.50460 A15 1.79810 0.00210 0.00000 -0.00307 -0.00318 1.79492 A16 2.04378 -0.00179 0.00000 -0.00433 -0.00479 2.03899 A17 2.11156 -0.00033 0.00000 -0.00642 -0.00670 2.10487 A18 2.12758 0.00223 0.00000 0.01008 0.01039 2.13797 A19 1.70590 0.00316 0.00000 -0.04715 -0.04723 1.65866 A20 2.04842 0.00140 0.00000 -0.00716 -0.00700 2.04142 A21 2.17210 -0.00355 0.00000 0.00287 0.00247 2.17458 A22 2.06255 0.00209 0.00000 0.00407 0.00422 2.06677 A23 1.49447 0.00248 0.00000 0.00663 0.00607 1.50054 A24 1.57651 0.02060 0.00000 -0.00550 -0.00517 1.57134 A25 1.62534 -0.00238 0.00000 0.00019 0.00028 1.62563 A26 2.12588 0.00208 0.00000 0.00341 0.00315 2.12903 A27 2.11682 -0.00025 0.00000 0.00009 0.00035 2.11717 A28 2.04027 -0.00137 0.00000 -0.00347 -0.00348 2.03679 D1 -1.50213 -0.00672 0.00000 -0.00123 -0.00109 -1.50322 D2 1.56324 -0.01428 0.00000 -0.04108 -0.04101 1.52224 D3 -0.02284 -0.00037 0.00000 -0.00836 -0.00827 -0.03111 D4 3.10739 -0.00411 0.00000 -0.01943 -0.01938 3.08801 D5 -3.08514 0.00748 0.00000 0.03298 0.03307 -3.05207 D6 0.04509 0.00373 0.00000 0.02191 0.02196 0.06706 D7 -2.14132 0.00108 0.00000 0.01938 0.01990 -2.12141 D8 -0.01413 0.00129 0.00000 0.02301 0.02325 0.00912 D9 2.02725 0.00116 0.00000 0.01919 0.01945 2.04670 D10 0.03218 0.00410 0.00000 0.03658 0.03686 0.06904 D11 -3.12254 0.00331 0.00000 0.01773 0.01777 -3.10477 D12 -1.32822 0.00448 0.00000 -0.03938 -0.03967 -1.36789 D13 -3.12066 0.00040 0.00000 0.02570 0.02603 -3.09463 D14 0.00781 -0.00039 0.00000 0.00684 0.00693 0.01474 D15 1.80213 0.00078 0.00000 -0.05026 -0.05050 1.75162 D16 -1.44977 -0.00830 0.00000 -0.05571 -0.05555 -1.50532 D17 1.70440 -0.00754 0.00000 -0.03767 -0.03731 1.66709 D18 1.83586 0.00040 0.00000 0.01357 0.01422 1.85008 D19 -2.29800 -0.00050 0.00000 -0.00227 -0.00166 -2.29967 D20 -2.34828 -0.00138 0.00000 0.01182 0.01165 -2.33664 D21 1.81824 -0.00073 0.00000 0.02468 0.02449 1.84273 D22 1.60029 -0.00575 0.00000 -0.00285 -0.00272 1.59758 D23 -1.56570 -0.00101 0.00000 -0.03403 -0.03408 -1.59977 D24 1.64485 -0.00542 0.00000 -0.04597 -0.04579 1.59905 D25 -1.48016 -0.00116 0.00000 -0.03068 -0.03050 -1.51065 D26 -0.01482 -0.00417 0.00000 -0.01300 -0.01294 -0.02776 D27 -3.13982 0.00009 0.00000 0.00229 0.00236 -3.13746 D28 -3.13108 -0.00907 0.00000 0.01934 0.01954 -3.11154 D29 0.02710 -0.00481 0.00000 0.03463 0.03484 0.06194 D30 1.52107 0.00025 0.00000 -0.02254 -0.02238 1.49869 D31 -0.00904 -0.02542 0.00000 -0.01983 -0.01975 -0.02878 D32 3.10938 -0.00101 0.00000 -0.01830 -0.01839 3.09099 D33 -1.60381 0.00456 0.00000 -0.00703 -0.00678 -1.61058 D34 -3.13391 -0.02111 0.00000 -0.00432 -0.00414 -3.13806 D35 -0.01550 0.00329 0.00000 -0.00279 -0.00279 -0.01828 Item Value Threshold Converged? Maximum Force 0.069052 0.000450 NO RMS Force 0.012111 0.000300 NO Maximum Displacement 0.131650 0.001800 NO RMS Displacement 0.037443 0.001200 NO Predicted change in Energy=-2.223212D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.337233 2.462044 -0.245435 2 1 0 -0.956645 3.327476 -0.381917 3 1 0 -0.805523 1.550562 0.056061 4 6 0 1.018868 2.532486 -0.311874 5 1 0 1.477729 3.479722 -0.535848 6 6 0 1.878419 1.450634 -0.081560 7 1 0 1.523300 0.465748 0.105942 8 1 0 2.943156 1.574105 -0.115370 9 6 0 1.272858 0.500981 1.787833 10 1 0 1.777371 -0.444776 1.811047 11 1 0 1.881446 1.366170 1.734021 12 6 0 -0.120668 0.567588 1.893382 13 1 0 -0.649217 -0.366232 1.970586 14 6 0 -0.841247 1.717543 1.868973 15 1 0 -0.376339 2.673686 1.790649 16 1 0 -1.913964 1.704549 1.908123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072973 0.000000 3 H 1.068174 1.836324 0.000000 4 C 1.359554 2.130626 2.104270 0.000000 5 H 2.100975 2.443983 3.047172 1.076092 0.000000 6 C 2.441090 3.413260 2.689325 1.400813 2.117577 7 H 2.751408 3.818066 2.569577 2.168047 3.081885 8 H 3.400927 4.284135 3.752671 2.158702 2.440421 9 C 3.251514 4.203282 2.901779 2.932626 3.783433 10 H 4.141289 5.149158 3.705765 3.734463 4.582510 11 H 3.168868 4.047058 3.173224 2.507992 3.127683 12 C 2.865381 3.673259 2.193402 3.165837 4.115406 13 H 3.606554 4.390018 2.713657 4.049037 5.059395 14 C 2.297615 2.769785 1.820936 2.979976 3.777048 15 H 2.047428 2.341845 2.110545 2.527280 3.082183 16 H 2.774471 2.965575 2.163905 3.770327 4.541785 6 7 8 9 10 6 C 0.000000 7 H 1.063610 0.000000 8 H 1.072406 1.814780 0.000000 9 C 2.182469 1.700799 2.750213 0.000000 10 H 2.680438 1.949613 3.024239 1.072160 0.000000 11 H 1.817547 1.894643 2.142595 1.059164 1.815569 12 C 2.945593 2.430627 3.799367 1.399105 2.152723 13 H 3.728437 2.981429 4.584895 2.116561 2.433095 14 C 3.357440 3.204114 4.275500 2.440502 3.396489 15 H 3.175682 3.364796 3.982591 2.727730 3.789946 16 H 4.290160 4.073974 5.263379 3.408648 4.272584 11 12 13 14 15 11 H 0.000000 12 C 2.161387 0.000000 13 H 3.075945 1.075799 0.000000 14 C 2.748587 1.357286 2.095069 0.000000 15 H 2.609674 2.124046 3.057440 1.066060 0.000000 16 H 3.814439 2.123395 2.427266 1.073510 1.821350 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 -0.946619 -1.286161 -0.337152 2 1 0 -1.238302 -2.277102 -0.046930 3 1 0 -0.063195 -1.174124 -0.927072 4 6 0 -1.585401 -0.182834 0.135088 5 1 0 -2.424412 -0.313564 0.796107 6 6 0 -1.210244 1.134171 -0.159923 7 1 0 -0.421989 1.368593 -0.834434 8 1 0 -1.732570 1.966663 0.269249 9 6 0 0.937250 1.311789 0.186331 10 1 0 1.230769 2.235900 -0.271264 11 1 0 0.208013 1.368196 0.952398 12 6 0 1.551163 0.109112 -0.179966 13 1 0 2.300462 0.158737 -0.950310 14 6 0 1.240817 -1.104750 0.342001 15 1 0 0.505234 -1.220004 1.104967 16 1 0 1.714198 -2.001261 -0.010991 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7906478 3.4446807 2.1652707 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 227.8241308533 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= 9.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 0.001257 -0.005250 0.013427 Ang= 1.66 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724133. 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) = -231.495082353 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0002 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 -0.007372878 -0.006276559 -0.007555663 2 1 0.000054742 -0.000689604 -0.001488691 3 1 -0.005793120 0.002564944 -0.044650805 4 6 0.013910115 -0.009580411 -0.008174784 5 1 0.000260145 0.000385899 0.002705631 6 6 -0.011300659 0.006834827 -0.025085595 7 1 -0.000352907 -0.009538834 -0.051474766 8 1 0.000503670 0.001031712 0.006337167 9 6 -0.014858236 0.005312787 0.024216749 10 1 0.000498710 -0.000174353 -0.001221159 11 1 0.005491155 0.007320939 0.044739209 12 6 0.018032954 -0.010042820 0.022805646 13 1 -0.000097477 -0.000020496 -0.002404449 14 6 0.001493519 0.011766132 0.013720648 15 1 -0.000963107 0.001334883 0.026992071 16 1 0.000493374 -0.000229045 0.000538791 ------------------------------------------------------------------- Cartesian Forces: Max 0.051474766 RMS 0.015185143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052233141 RMS 0.009079358 Search for a saddle point. Step number 3 out of a maximum of 91 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 --- -0.06338 0.00663 0.01146 0.01296 0.01477 Eigenvalues --- 0.01599 0.01881 0.02212 0.02390 0.02838 Eigenvalues --- 0.03177 0.03240 0.04180 0.04250 0.04900 Eigenvalues --- 0.06375 0.06890 0.07945 0.08931 0.09341 Eigenvalues --- 0.10521 0.11567 0.13256 0.14888 0.15337 Eigenvalues --- 0.18367 0.19113 0.21486 0.31764 0.33451 Eigenvalues --- 0.35300 0.38405 0.38829 0.39100 0.40127 Eigenvalues --- 0.40276 0.40307 0.40445 0.40902 0.45500 Eigenvalues --- 0.48426 0.54349 Eigenvectors required to have negative eigenvalues: A4 A24 D33 D31 D30 1 0.41250 -0.34956 -0.20084 0.19512 -0.18948 D34 D6 R10 D5 R16 1 0.18376 0.18038 -0.17731 0.16866 -0.15829 RFO step: Lambda0=3.182860557D-03 Lambda=-5.05702992D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.420 Iteration 1 RMS(Cart)= 0.03378610 RMS(Int)= 0.00057318 Iteration 2 RMS(Cart)= 0.00074858 RMS(Int)= 0.00023094 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00023094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02763 -0.00040 0.00000 0.00003 0.00003 2.02765 R2 2.01856 -0.00470 0.00000 -0.00628 -0.00647 2.01208 R3 2.56918 0.00693 0.00000 -0.01250 -0.01252 2.55667 R4 3.44107 0.05223 0.00000 0.16899 0.16895 3.61002 R5 2.03352 -0.00011 0.00000 0.00016 0.00016 2.03368 R6 2.64715 -0.00962 0.00000 0.01095 0.01111 2.65826 R7 2.00993 -0.00361 0.00000 -0.01136 -0.01089 1.99904 R8 2.02655 0.00042 0.00000 -0.00008 -0.00008 2.02647 R9 3.43467 0.02999 0.00000 0.07228 0.07255 3.50721 R10 3.21404 0.02852 0.00000 0.09035 0.09078 3.30483 R11 3.58036 0.02179 0.00000 0.18690 0.18615 3.76651 R12 2.02609 0.00036 0.00000 -0.00009 -0.00009 2.02600 R13 2.00153 -0.00073 0.00000 -0.01035 -0.01033 1.99120 R14 2.64393 -0.01226 0.00000 0.01164 0.01165 2.65558 R15 2.03297 -0.00011 0.00000 0.00034 0.00034 2.03330 R16 2.56490 0.00929 0.00000 -0.01241 -0.01258 2.55232 R17 2.01456 -0.00121 0.00000 -0.00008 -0.00008 2.01448 R18 2.02864 -0.00047 0.00000 0.00004 0.00004 2.02868 A1 2.06131 0.00116 0.00000 0.00236 0.00250 2.06381 A2 2.12682 0.00073 0.00000 0.00060 0.00076 2.12758 A3 2.08897 -0.00238 0.00000 -0.00438 -0.00477 2.08420 A4 1.78377 0.00762 0.00000 0.00889 0.00875 1.79252 A5 2.07272 -0.00059 0.00000 0.00313 0.00313 2.07584 A6 2.17002 0.00159 0.00000 0.00215 0.00212 2.17214 A7 2.04024 -0.00105 0.00000 -0.00543 -0.00543 2.03481 A8 2.14035 0.00314 0.00000 0.00866 0.00812 2.14846 A9 2.11194 -0.00151 0.00000 -0.00559 -0.00585 2.10609 A10 1.77333 0.00646 0.00000 0.00500 0.00491 1.77824 A11 2.03048 -0.00168 0.00000 -0.00400 -0.00372 2.02676 A12 1.60599 -0.00409 0.00000 -0.04346 -0.04385 1.56214 A13 1.77656 0.00201 0.00000 -0.07390 -0.07362 1.70294 A14 1.50460 -0.00201 0.00000 -0.02319 -0.02319 1.48141 A15 1.79492 0.00128 0.00000 -0.00542 -0.00566 1.78925 A16 2.03899 -0.00127 0.00000 -0.00334 -0.00388 2.03511 A17 2.10487 -0.00033 0.00000 -0.00686 -0.00716 2.09771 A18 2.13797 0.00167 0.00000 0.00810 0.00814 2.14610 A19 1.65866 -0.00003 0.00000 -0.05947 -0.05969 1.59897 A20 2.04142 0.00091 0.00000 -0.00483 -0.00468 2.03673 A21 2.17458 -0.00227 0.00000 0.00258 0.00225 2.17683 A22 2.06677 0.00127 0.00000 0.00195 0.00208 2.06885 A23 1.50054 0.00097 0.00000 0.00084 0.00047 1.50100 A24 1.57134 0.01549 0.00000 0.01104 0.01124 1.58258 A25 1.62563 -0.00154 0.00000 0.00176 0.00184 1.62746 A26 2.12903 0.00078 0.00000 -0.00197 -0.00220 2.12683 A27 2.11717 0.00032 0.00000 0.00262 0.00278 2.11995 A28 2.03679 -0.00079 0.00000 -0.00036 -0.00040 2.03639 D1 -1.50322 -0.00522 0.00000 -0.01768 -0.01758 -1.52080 D2 1.52224 -0.00987 0.00000 -0.03111 -0.03104 1.49120 D3 -0.03111 0.00016 0.00000 0.00106 0.00110 -0.03001 D4 3.08801 -0.00253 0.00000 -0.00737 -0.00733 3.08068 D5 -3.05207 0.00497 0.00000 0.01492 0.01497 -3.03711 D6 0.06706 0.00228 0.00000 0.00648 0.00653 0.07359 D7 -2.12141 0.00197 0.00000 0.02498 0.02533 -2.09608 D8 0.00912 0.00143 0.00000 0.02206 0.02223 0.03134 D9 2.04670 0.00155 0.00000 0.02242 0.02263 2.06932 D10 0.06904 0.00438 0.00000 0.04682 0.04709 0.11613 D11 -3.10477 0.00254 0.00000 0.01090 0.01091 -3.09386 D12 -1.36789 0.00130 0.00000 -0.04006 -0.04039 -1.40827 D13 -3.09463 0.00174 0.00000 0.03862 0.03893 -3.05570 D14 0.01474 -0.00011 0.00000 0.00270 0.00276 0.01750 D15 1.75162 -0.00135 0.00000 -0.04826 -0.04854 1.70308 D16 -1.50532 -0.00723 0.00000 -0.05478 -0.05477 -1.56008 D17 1.66709 -0.00547 0.00000 -0.02038 -0.02006 1.64703 D18 1.85008 0.00091 0.00000 0.01516 0.01562 1.86570 D19 -2.29967 -0.00062 0.00000 -0.00129 -0.00080 -2.30046 D20 -2.33664 -0.00063 0.00000 0.01085 0.01061 -2.32602 D21 1.84273 0.00009 0.00000 0.02343 0.02317 1.86591 D22 1.59758 -0.00349 0.00000 0.00458 0.00462 1.60220 D23 -1.59977 -0.00194 0.00000 -0.03849 -0.03866 -1.63843 D24 1.59905 -0.00484 0.00000 -0.04640 -0.04635 1.55270 D25 -1.51065 -0.00163 0.00000 -0.03528 -0.03522 -1.54587 D26 -0.02776 -0.00313 0.00000 -0.01372 -0.01371 -0.04146 D27 -3.13746 0.00008 0.00000 -0.00260 -0.00257 -3.14004 D28 -3.11154 -0.00471 0.00000 0.03081 0.03095 -3.08059 D29 0.06194 -0.00151 0.00000 0.04193 0.04208 0.10402 D30 1.49869 0.00071 0.00000 -0.00925 -0.00919 1.48951 D31 -0.02878 -0.01815 0.00000 -0.02303 -0.02297 -0.05175 D32 3.09099 -0.00052 0.00000 -0.00684 -0.00690 3.08409 D33 -1.61058 0.00397 0.00000 0.00213 0.00225 -1.60833 D34 -3.13806 -0.01489 0.00000 -0.01164 -0.01153 3.13359 D35 -0.01828 0.00273 0.00000 0.00455 0.00453 -0.01375 Item Value Threshold Converged? Maximum Force 0.052233 0.000450 NO RMS Force 0.009079 0.000300 NO Maximum Displacement 0.123145 0.001800 NO RMS Displacement 0.033992 0.001200 NO Predicted change in Energy=-1.838171D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.335685 2.472555 -0.291922 2 1 0 -0.943493 3.345529 -0.432590 3 1 0 -0.813841 1.567479 0.001153 4 6 0 1.015606 2.528912 -0.327310 5 1 0 1.492304 3.472337 -0.529469 6 6 0 1.864502 1.434627 -0.080940 7 1 0 1.509732 0.447227 0.054043 8 1 0 2.929794 1.557566 -0.082260 9 6 0 1.282142 0.518976 1.786525 10 1 0 1.788994 -0.425718 1.795625 11 1 0 1.889265 1.380096 1.774031 12 6 0 -0.116882 0.571513 1.907997 13 1 0 -0.632626 -0.370905 1.967888 14 6 0 -0.847151 1.707693 1.906052 15 1 0 -0.390812 2.669786 1.855814 16 1 0 -1.919536 1.684614 1.949974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072987 0.000000 3 H 1.064748 1.834777 0.000000 4 C 1.352929 2.125092 2.092635 0.000000 5 H 2.097031 2.441019 3.037820 1.076178 0.000000 6 C 2.441850 3.414680 2.682892 1.406692 2.119427 7 H 2.761741 3.828221 2.580068 2.173247 3.080922 8 H 3.397722 4.280408 3.744577 2.160481 2.435717 9 C 3.279296 4.226976 2.946193 2.929024 3.759034 10 H 4.155972 5.162725 3.737340 3.719519 4.548507 11 H 3.226768 4.093485 3.238053 2.549253 3.137062 12 C 2.915730 3.722472 2.261360 3.179707 4.116491 13 H 3.644198 4.435179 2.767348 4.048894 5.051992 14 C 2.382793 2.856753 1.910343 3.021949 3.810352 15 H 2.157478 2.449261 2.198591 2.600748 3.143213 16 H 2.855790 3.063970 2.243699 3.809714 4.580856 6 7 8 9 10 6 C 0.000000 7 H 1.057848 0.000000 8 H 1.072363 1.807763 0.000000 9 C 2.159858 1.748839 2.699219 0.000000 10 H 2.643498 1.968026 2.959948 1.072114 0.000000 11 H 1.855938 1.993151 2.135419 1.053700 1.808725 12 C 2.937128 2.469507 3.770366 1.405270 2.153941 13 H 3.700444 2.986945 4.540148 2.119225 2.428358 14 C 3.372798 3.251709 4.270977 2.441563 3.393067 15 H 3.219174 3.434854 4.002448 2.725723 3.786467 16 H 4.301866 4.109205 5.259479 3.411184 4.269722 11 12 13 14 15 11 H 0.000000 12 C 2.167113 0.000000 13 H 3.076283 1.075978 0.000000 14 C 2.759116 1.350631 2.090554 0.000000 15 H 2.620828 2.116722 3.052350 1.066017 0.000000 16 H 3.825004 2.119037 2.425205 1.073532 1.821106 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 -1.010844 -1.280739 -0.339909 2 1 0 -1.323976 -2.260910 -0.035747 3 1 0 -0.140597 -1.195641 -0.947460 4 6 0 -1.593762 -0.160905 0.146503 5 1 0 -2.412944 -0.258407 0.837584 6 6 0 -1.181325 1.148517 -0.160238 7 1 0 -0.439098 1.366262 -0.881853 8 1 0 -1.660188 1.993484 0.294387 9 6 0 0.945636 1.298281 0.184134 10 1 0 1.233297 2.216865 -0.287970 11 1 0 0.263105 1.372124 0.983497 12 6 0 1.558230 0.089873 -0.189048 13 1 0 2.282731 0.140186 -0.982960 14 6 0 1.266262 -1.116952 0.342487 15 1 0 0.562396 -1.227119 1.135474 16 1 0 1.730084 -2.015289 -0.018529 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7661568 3.3817787 2.1445021 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 226.8609847974 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= 9.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.001005 -0.004637 0.007019 Ang= 0.97 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724090. 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) = -231.513756404 A.U. after 13 cycles NFock= 13 Conv=0.97D-08 -V/T= 2.0005 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 -0.003117980 -0.003361240 -0.003082199 2 1 0.000002909 -0.000697945 -0.001700994 3 1 -0.006422841 0.000632193 -0.036185527 4 6 0.009378822 -0.006096524 -0.007544436 5 1 0.000070032 0.000336611 0.002053487 6 6 -0.010075752 0.001709725 -0.013212487 7 1 -0.001710422 -0.012132363 -0.049124661 8 1 0.000199367 0.000676625 0.004723946 9 6 -0.008727770 0.006532097 0.013005306 10 1 0.000547910 -0.000037518 -0.000384100 11 1 0.006823272 0.010195706 0.043392867 12 6 0.012161011 -0.006829833 0.018116516 13 1 -0.000178617 0.000037371 -0.002141861 14 6 0.001395684 0.008591606 0.011770444 15 1 -0.000746782 0.000895366 0.019711206 16 1 0.000401157 -0.000451880 0.000602492 ------------------------------------------------------------------- Cartesian Forces: Max 0.049124661 RMS 0.012821433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040000236 RMS 0.007061298 Search for a saddle point. Step number 4 out of a maximum of 91 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 --- -0.06356 0.00327 0.01134 0.01255 0.01475 Eigenvalues --- 0.01590 0.01871 0.02162 0.02366 0.02822 Eigenvalues --- 0.03176 0.03228 0.04171 0.04216 0.04879 Eigenvalues --- 0.06297 0.06911 0.07918 0.08928 0.09294 Eigenvalues --- 0.10519 0.11523 0.13212 0.14879 0.15331 Eigenvalues --- 0.18316 0.19015 0.21436 0.31604 0.33253 Eigenvalues --- 0.35257 0.38342 0.38827 0.39099 0.40122 Eigenvalues --- 0.40274 0.40306 0.40445 0.40865 0.45482 Eigenvalues --- 0.48414 0.54310 Eigenvectors required to have negative eigenvalues: A4 A24 D33 D31 D30 1 0.40938 -0.34277 -0.19742 0.19342 -0.18594 D34 D6 R10 D5 R16 1 0.18194 0.18103 -0.16968 0.16902 -0.15857 RFO step: Lambda0=8.731797403D-04 Lambda=-4.54209654D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.392 Iteration 1 RMS(Cart)= 0.03050449 RMS(Int)= 0.00060306 Iteration 2 RMS(Cart)= 0.00072639 RMS(Int)= 0.00021836 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00021836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02765 -0.00035 0.00000 -0.00032 -0.00032 2.02733 R2 2.01208 -0.00254 0.00000 -0.00784 -0.00787 2.00421 R3 2.55667 0.00447 0.00000 -0.00450 -0.00442 2.55224 R4 3.61002 0.04000 0.00000 0.15232 0.15232 3.76234 R5 2.03368 -0.00006 0.00000 0.00013 0.00013 2.03381 R6 2.65826 -0.00561 0.00000 0.00662 0.00673 2.66499 R7 1.99904 -0.00334 0.00000 -0.01203 -0.01164 1.98741 R8 2.02647 0.00027 0.00000 -0.00011 -0.00011 2.02636 R9 3.50721 0.02236 0.00000 0.07002 0.07038 3.57759 R10 3.30483 0.02238 0.00000 0.08972 0.09009 3.39491 R11 3.76651 0.02247 0.00000 0.19595 0.19513 3.96164 R12 2.02600 0.00029 0.00000 -0.00003 -0.00003 2.02597 R13 1.99120 -0.00092 0.00000 -0.00931 -0.00929 1.98191 R14 2.65558 -0.00737 0.00000 0.00700 0.00693 2.66250 R15 2.03330 -0.00007 0.00000 0.00036 0.00036 2.03366 R16 2.55232 0.00612 0.00000 -0.00394 -0.00404 2.54828 R17 2.01448 -0.00044 0.00000 0.00100 0.00100 2.01548 R18 2.02868 -0.00037 0.00000 -0.00045 -0.00045 2.02823 A1 2.06381 0.00081 0.00000 0.00048 0.00047 2.06428 A2 2.12758 0.00053 0.00000 -0.00083 -0.00082 2.12676 A3 2.08420 -0.00165 0.00000 0.00176 0.00170 2.08589 A4 1.79252 0.00310 0.00000 -0.02534 -0.02536 1.76716 A5 2.07584 -0.00062 0.00000 -0.00019 -0.00023 2.07561 A6 2.17214 0.00134 0.00000 0.00306 0.00312 2.17526 A7 2.03481 -0.00077 0.00000 -0.00307 -0.00310 2.03171 A8 2.14846 0.00216 0.00000 0.00487 0.00413 2.15259 A9 2.10609 -0.00120 0.00000 -0.00600 -0.00632 2.09977 A10 1.77824 0.00390 0.00000 -0.00105 -0.00127 1.77697 A11 2.02676 -0.00113 0.00000 -0.00167 -0.00168 2.02507 A12 1.56214 -0.00406 0.00000 -0.03289 -0.03321 1.52893 A13 1.70294 -0.00206 0.00000 -0.08075 -0.08063 1.62230 A14 1.48141 -0.00208 0.00000 -0.02013 -0.02014 1.46128 A15 1.78925 0.00054 0.00000 -0.00787 -0.00816 1.78110 A16 2.03511 -0.00089 0.00000 -0.00225 -0.00281 2.03230 A17 2.09771 -0.00031 0.00000 -0.00543 -0.00573 2.09198 A18 2.14610 0.00111 0.00000 0.00327 0.00298 2.14908 A19 1.59897 -0.00279 0.00000 -0.06705 -0.06748 1.53150 A20 2.03673 0.00058 0.00000 -0.00202 -0.00189 2.03484 A21 2.17683 -0.00142 0.00000 0.00102 0.00073 2.17756 A22 2.06885 0.00075 0.00000 0.00066 0.00079 2.06964 A23 1.50100 0.00004 0.00000 -0.00558 -0.00560 1.49540 A24 1.58258 0.01200 0.00000 0.03698 0.03703 1.61961 A25 1.62746 -0.00118 0.00000 -0.00212 -0.00210 1.62536 A26 2.12683 0.00023 0.00000 -0.00371 -0.00397 2.12287 A27 2.11995 0.00037 0.00000 0.00268 0.00264 2.12259 A28 2.03639 -0.00054 0.00000 0.00119 0.00101 2.03740 D1 -1.52080 -0.00438 0.00000 -0.03094 -0.03076 -1.55156 D2 1.49120 -0.00698 0.00000 -0.01904 -0.01881 1.47239 D3 -0.03001 0.00038 0.00000 0.00846 0.00851 -0.02151 D4 3.08068 -0.00156 0.00000 0.00058 0.00070 3.08138 D5 -3.03711 0.00307 0.00000 -0.00399 -0.00400 -3.04111 D6 0.07359 0.00113 0.00000 -0.01187 -0.01181 0.06178 D7 -2.09608 0.00224 0.00000 0.02349 0.02362 -2.07246 D8 0.03134 0.00157 0.00000 0.01715 0.01722 0.04856 D9 2.06932 0.00182 0.00000 0.02083 0.02098 2.09030 D10 0.11613 0.00489 0.00000 0.05303 0.05324 0.16937 D11 -3.09386 0.00166 0.00000 0.00197 0.00194 -3.09192 D12 -1.40827 -0.00111 0.00000 -0.03970 -0.04006 -1.44834 D13 -3.05570 0.00300 0.00000 0.04536 0.04565 -3.01005 D14 0.01750 -0.00023 0.00000 -0.00569 -0.00565 0.01184 D15 1.70308 -0.00301 0.00000 -0.04736 -0.04765 1.65543 D16 -1.56008 -0.00670 0.00000 -0.05149 -0.05163 -1.61172 D17 1.64703 -0.00359 0.00000 -0.00240 -0.00217 1.64486 D18 1.86570 0.00127 0.00000 0.01281 0.01308 1.87878 D19 -2.30046 -0.00049 0.00000 -0.00142 -0.00115 -2.30161 D20 -2.32602 -0.00016 0.00000 0.00743 0.00716 -2.31886 D21 1.86591 0.00057 0.00000 0.01730 0.01700 1.88290 D22 1.60220 -0.00172 0.00000 0.01233 0.01229 1.61449 D23 -1.63843 -0.00285 0.00000 -0.03915 -0.03934 -1.67777 D24 1.55270 -0.00479 0.00000 -0.04522 -0.04525 1.50745 D25 -1.54587 -0.00239 0.00000 -0.03590 -0.03594 -1.58181 D26 -0.04146 -0.00259 0.00000 -0.01556 -0.01556 -0.05703 D27 -3.14004 -0.00019 0.00000 -0.00623 -0.00624 3.13691 D28 -3.08059 -0.00139 0.00000 0.03751 0.03757 -3.04302 D29 0.10402 0.00101 0.00000 0.04683 0.04689 0.15091 D30 1.48951 0.00115 0.00000 0.00809 0.00809 1.49760 D31 -0.05175 -0.01303 0.00000 -0.03242 -0.03240 -0.08415 D32 3.08409 -0.00023 0.00000 0.00206 0.00204 3.08613 D33 -1.60833 0.00360 0.00000 0.01763 0.01764 -1.59069 D34 3.13359 -0.01058 0.00000 -0.02287 -0.02285 3.11075 D35 -0.01375 0.00222 0.00000 0.01160 0.01159 -0.00216 Item Value Threshold Converged? Maximum Force 0.040000 0.000450 NO RMS Force 0.007061 0.000300 NO Maximum Displacement 0.118188 0.001800 NO RMS Displacement 0.030732 0.001200 NO Predicted change in Energy=-1.660070D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.339656 2.473015 -0.322679 2 1 0 -0.937001 3.351842 -0.470237 3 1 0 -0.830133 1.570928 -0.057138 4 6 0 1.010127 2.519002 -0.330634 5 1 0 1.497789 3.461580 -0.509628 6 6 0 1.851163 1.416296 -0.074693 7 1 0 1.500890 0.427517 0.000638 8 1 0 2.915978 1.541126 -0.054219 9 6 0 1.292623 0.538599 1.781574 10 1 0 1.801270 -0.405154 1.781715 11 1 0 1.897075 1.394910 1.817809 12 6 0 -0.109687 0.579744 1.911711 13 1 0 -0.617624 -0.368125 1.952758 14 6 0 -0.847529 1.708336 1.928983 15 1 0 -0.393775 2.673485 1.918357 16 1 0 -1.919200 1.679186 1.980293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072815 0.000000 3 H 1.060585 1.831319 0.000000 4 C 1.350590 2.122362 2.088110 0.000000 5 H 2.094854 2.437580 3.032908 1.076246 0.000000 6 C 2.444961 3.417111 2.685808 1.410251 2.120666 7 H 2.770597 3.836238 2.596998 2.173684 3.076673 8 H 3.397004 4.277524 3.746230 2.159841 2.430390 9 C 3.291532 4.237478 2.992100 2.909162 3.719613 10 H 4.158833 5.165699 3.769690 3.693050 4.504884 11 H 3.278256 4.134819 3.314223 2.581873 3.138075 12 C 2.937662 3.747353 2.319021 3.169040 4.092901 13 H 3.650610 4.450962 2.800851 4.024792 5.020453 14 C 2.431594 2.909532 1.990945 3.035446 3.810670 15 H 2.250635 2.541780 2.304044 2.655704 3.177140 16 H 2.903240 3.125315 2.312772 3.824478 4.588294 6 7 8 9 10 6 C 0.000000 7 H 1.051690 0.000000 8 H 1.072303 1.801557 0.000000 9 C 2.127921 1.796510 2.647732 0.000000 10 H 2.601235 1.988920 2.898489 1.072097 0.000000 11 H 1.893180 2.096407 2.136360 1.048783 1.802974 12 C 2.913855 2.503863 3.734138 1.408936 2.153760 13 H 3.659183 2.988631 4.489938 2.121437 2.425217 14 C 3.373861 3.297588 4.257350 2.443412 3.391853 15 H 3.254615 3.508814 4.015938 2.724039 3.783506 16 H 4.302059 4.145205 5.247594 3.414123 4.269169 11 12 13 14 15 11 H 0.000000 12 C 2.168042 0.000000 13 H 3.074120 1.076169 0.000000 14 C 2.764678 1.348492 2.089284 0.000000 15 H 2.625425 2.112937 3.050029 1.066545 0.000000 16 H 3.830296 2.118446 2.426178 1.073294 1.821918 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 -1.047159 -1.279872 -0.342226 2 1 0 -1.375690 -2.251475 -0.027602 3 1 0 -0.202844 -1.217491 -0.981037 4 6 0 -1.588004 -0.147939 0.158082 5 1 0 -2.384184 -0.225520 0.878070 6 6 0 -1.155384 1.155932 -0.160615 7 1 0 -0.468806 1.365333 -0.929258 8 1 0 -1.605577 2.006287 0.312731 9 6 0 0.940339 1.290847 0.182590 10 1 0 1.220291 2.206214 -0.300237 11 1 0 0.310574 1.376520 1.016857 12 6 0 1.552532 0.080638 -0.199135 13 1 0 2.251704 0.131123 -1.015682 14 6 0 1.280434 -1.123412 0.343688 15 1 0 0.616818 -1.226348 1.172262 16 1 0 1.741167 -2.021810 -0.020409 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7365657 3.3716818 2.1448977 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 226.4772544731 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= 9.33D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000927 -0.004083 0.003637 Ang= 0.64 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724077. 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) = -231.530605452 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0007 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 0.001836345 -0.000552238 -0.000796213 2 1 -0.000042367 -0.000562223 -0.001640008 3 1 -0.007105738 -0.001956921 -0.029995760 4 6 0.004299655 -0.003282196 -0.007740210 5 1 -0.000100098 0.000351909 0.001733676 6 6 -0.009876139 -0.002224112 -0.002749445 7 1 -0.002416322 -0.014594728 -0.048341612 8 1 0.000101106 0.000307612 0.003163028 9 6 -0.004017623 0.008391937 0.003390356 10 1 0.000581333 0.000042011 0.000448307 11 1 0.007933662 0.012105972 0.043309167 12 6 0.006310475 -0.003406848 0.015468822 13 1 -0.000253141 0.000101723 -0.002203398 14 6 0.003495870 0.005427758 0.011088291 15 1 -0.000994026 0.000453841 0.014577213 16 1 0.000247009 -0.000603496 0.000287786 ------------------------------------------------------------------- Cartesian Forces: Max 0.048341612 RMS 0.011715250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031618983 RMS 0.005867484 Search for a saddle point. Step number 5 out of a maximum of 91 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 --- -0.06860 0.00096 0.01118 0.01250 0.01472 Eigenvalues --- 0.01585 0.01868 0.02145 0.02361 0.02832 Eigenvalues --- 0.03173 0.03219 0.04127 0.04179 0.04827 Eigenvalues --- 0.06227 0.06948 0.07881 0.08924 0.09206 Eigenvalues --- 0.10525 0.11463 0.13181 0.14865 0.15325 Eigenvalues --- 0.18255 0.18962 0.21417 0.31331 0.33186 Eigenvalues --- 0.35149 0.38313 0.38826 0.39098 0.40120 Eigenvalues --- 0.40274 0.40305 0.40444 0.40854 0.45469 Eigenvalues --- 0.48402 0.54268 Eigenvectors required to have negative eigenvalues: A4 A24 R11 D33 D31 1 -0.37938 0.31552 -0.18242 0.18179 -0.17834 D30 A19 D34 D6 R16 1 0.17392 0.17076 -0.17047 -0.16894 0.16217 RFO step: Lambda0=1.998577829D-04 Lambda=-4.31674909D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.369 Iteration 1 RMS(Cart)= 0.03167886 RMS(Int)= 0.00078791 Iteration 2 RMS(Cart)= 0.00087548 RMS(Int)= 0.00026328 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00026328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02733 -0.00021 0.00000 -0.00040 -0.00040 2.02692 R2 2.00421 -0.00017 0.00000 -0.01284 -0.01258 1.99163 R3 2.55224 0.00077 0.00000 0.00680 0.00707 2.55931 R4 3.76234 0.03162 0.00000 0.13580 0.13600 3.89834 R5 2.03381 -0.00003 0.00000 0.00009 0.00009 2.03390 R6 2.66499 -0.00232 0.00000 -0.00442 -0.00438 2.66061 R7 1.98741 -0.00280 0.00000 -0.01050 -0.01037 1.97704 R8 2.02636 0.00020 0.00000 0.00012 0.00012 2.02648 R9 3.57759 0.01687 0.00000 0.07194 0.07207 3.64966 R10 3.39491 0.01783 0.00000 0.09439 0.09439 3.48930 R11 3.96164 0.02345 0.00000 0.18417 0.18379 4.14542 R12 2.02597 0.00024 0.00000 0.00019 0.00019 2.02616 R13 1.98191 -0.00103 0.00000 -0.00757 -0.00773 1.97418 R14 2.66250 -0.00362 0.00000 -0.00454 -0.00482 2.65768 R15 2.03366 -0.00005 0.00000 0.00042 0.00042 2.03409 R16 2.54828 0.00196 0.00000 0.00755 0.00749 2.55577 R17 2.01548 -0.00016 0.00000 0.00080 0.00080 2.01628 R18 2.02823 -0.00022 0.00000 -0.00085 -0.00085 2.02738 A1 2.06428 0.00058 0.00000 -0.00370 -0.00423 2.06005 A2 2.12676 0.00045 0.00000 -0.00446 -0.00496 2.12181 A3 2.08589 -0.00117 0.00000 0.01286 0.01301 2.09890 A4 1.76716 0.00013 0.00000 -0.07817 -0.07765 1.68951 A5 2.07561 -0.00066 0.00000 -0.00397 -0.00408 2.07153 A6 2.17526 0.00112 0.00000 0.00220 0.00238 2.17765 A7 2.03171 -0.00050 0.00000 0.00148 0.00137 2.03308 A8 2.15259 0.00143 0.00000 -0.00275 -0.00355 2.14904 A9 2.09977 -0.00103 0.00000 -0.00329 -0.00349 2.09628 A10 1.77697 0.00217 0.00000 -0.00729 -0.00752 1.76945 A11 2.02507 -0.00086 0.00000 0.00093 0.00076 2.02583 A12 1.52893 -0.00414 0.00000 -0.01907 -0.01927 1.50966 A13 1.62230 -0.00545 0.00000 -0.07409 -0.07423 1.54807 A14 1.46128 -0.00227 0.00000 -0.01239 -0.01233 1.44894 A15 1.78110 -0.00013 0.00000 -0.00986 -0.01016 1.77094 A16 2.03230 -0.00071 0.00000 -0.00041 -0.00075 2.03155 A17 2.09198 -0.00030 0.00000 -0.00076 -0.00085 2.09113 A18 2.14908 0.00058 0.00000 -0.00501 -0.00555 2.14354 A19 1.53150 -0.00530 0.00000 -0.06065 -0.06128 1.47021 A20 2.03484 0.00042 0.00000 0.00243 0.00259 2.03743 A21 2.17756 -0.00090 0.00000 -0.00247 -0.00284 2.17472 A22 2.06964 0.00039 0.00000 -0.00043 -0.00026 2.06937 A23 1.49540 -0.00052 0.00000 -0.01275 -0.01234 1.48306 A24 1.61961 0.00948 0.00000 0.07907 0.07898 1.69860 A25 1.62536 -0.00113 0.00000 -0.01139 -0.01151 1.61386 A26 2.12287 0.00009 0.00000 -0.00511 -0.00568 2.11719 A27 2.12259 0.00020 0.00000 0.00093 0.00039 2.12298 A28 2.03740 -0.00051 0.00000 0.00268 0.00210 2.03949 D1 -1.55156 -0.00379 0.00000 -0.04150 -0.04111 -1.59268 D2 1.47239 -0.00513 0.00000 0.00229 0.00292 1.47531 D3 -0.02151 0.00035 0.00000 0.01755 0.01769 -0.00382 D4 3.08138 -0.00110 0.00000 0.00814 0.00841 3.08979 D5 -3.04111 0.00173 0.00000 -0.02797 -0.02804 -3.06915 D6 0.06178 0.00028 0.00000 -0.03738 -0.03732 0.02446 D7 -2.07246 0.00215 0.00000 0.00985 0.00962 -2.06284 D8 0.04856 0.00167 0.00000 -0.00005 -0.00006 0.04850 D9 2.09030 0.00189 0.00000 0.00852 0.00856 2.09886 D10 0.16937 0.00555 0.00000 0.04698 0.04706 0.21644 D11 -3.09192 0.00076 0.00000 -0.00592 -0.00595 -3.09787 D12 -1.44834 -0.00310 0.00000 -0.03373 -0.03403 -1.48237 D13 -3.01005 0.00412 0.00000 0.03767 0.03786 -2.97219 D14 0.01184 -0.00067 0.00000 -0.01523 -0.01516 -0.00331 D15 1.65543 -0.00453 0.00000 -0.04305 -0.04324 1.61219 D16 -1.61172 -0.00668 0.00000 -0.03814 -0.03817 -1.64989 D17 1.64486 -0.00206 0.00000 0.01292 0.01312 1.65798 D18 1.87878 0.00152 0.00000 0.00176 0.00173 1.88051 D19 -2.30161 -0.00028 0.00000 -0.00631 -0.00629 -2.30790 D20 -2.31886 0.00012 0.00000 -0.00050 -0.00073 -2.31959 D21 1.88290 0.00084 0.00000 0.00248 0.00211 1.88502 D22 1.61449 -0.00030 0.00000 0.01846 0.01848 1.63296 D23 -1.67777 -0.00369 0.00000 -0.02868 -0.02851 -1.70628 D24 1.50745 -0.00525 0.00000 -0.03566 -0.03569 1.47176 D25 -1.58181 -0.00334 0.00000 -0.02502 -0.02504 -1.60684 D26 -0.05703 -0.00246 0.00000 -0.01534 -0.01530 -0.07232 D27 3.13691 -0.00055 0.00000 -0.00470 -0.00465 3.13226 D28 -3.04302 0.00107 0.00000 0.03333 0.03324 -3.00979 D29 0.15091 0.00298 0.00000 0.04396 0.04389 0.19479 D30 1.49760 0.00137 0.00000 0.03261 0.03252 1.53012 D31 -0.08415 -0.00946 0.00000 -0.05292 -0.05294 -0.13708 D32 3.08613 -0.00029 0.00000 0.01132 0.01135 3.09748 D33 -1.59069 0.00331 0.00000 0.04336 0.04327 -1.54742 D34 3.11075 -0.00752 0.00000 -0.04217 -0.04218 3.06857 D35 -0.00216 0.00165 0.00000 0.02208 0.02211 0.01994 Item Value Threshold Converged? Maximum Force 0.031619 0.000450 NO RMS Force 0.005867 0.000300 NO Maximum Displacement 0.127649 0.001800 NO RMS Displacement 0.031998 0.001200 NO Predicted change in Energy=-1.544860D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.352516 2.452924 -0.332983 2 1 0 -0.945168 3.333911 -0.484972 3 1 0 -0.853028 1.549120 -0.124688 4 6 0 1.000836 2.502450 -0.319138 5 1 0 1.484674 3.452183 -0.468510 6 6 0 1.842029 1.401958 -0.066977 7 1 0 1.500996 0.413000 -0.052724 8 1 0 2.905722 1.534200 -0.034704 9 6 0 1.301130 0.552683 1.777563 10 1 0 1.808684 -0.391765 1.773586 11 1 0 1.902323 1.402728 1.863400 12 6 0 -0.099000 0.593497 1.903623 13 1 0 -0.611253 -0.352991 1.923065 14 6 0 -0.834983 1.727845 1.930388 15 1 0 -0.372175 2.687969 1.979333 16 1 0 -1.905960 1.702574 1.988348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072602 0.000000 3 H 1.053926 1.823121 0.000000 4 C 1.354329 2.122677 2.093671 0.000000 5 H 2.095747 2.432774 3.033926 1.076292 0.000000 6 C 2.447716 3.416961 2.699688 1.407932 2.119517 7 H 2.770441 3.834354 2.614838 2.164933 3.067535 8 H 3.398403 4.274465 3.759857 2.155691 2.426154 9 C 3.286315 4.230857 3.041684 2.878876 3.672279 10 H 4.147369 5.154167 3.801998 3.661775 4.461828 11 H 3.318329 4.165636 3.400865 2.604907 3.132491 12 C 2.919613 3.732459 2.365548 3.129601 4.038207 13 H 3.609689 4.416264 2.805312 3.972386 4.959021 14 C 2.425151 2.902680 2.062911 3.005097 3.756176 15 H 2.324315 2.611199 2.440307 2.683756 3.166046 16 H 2.892195 3.114754 2.365826 3.796545 4.538026 6 7 8 9 10 6 C 0.000000 7 H 1.046204 0.000000 8 H 1.072368 1.797406 0.000000 9 C 2.101468 1.846459 2.611973 0.000000 10 H 2.570258 2.019339 2.860550 1.072198 0.000000 11 H 1.931318 2.193663 2.151021 1.044690 1.799178 12 C 2.881746 2.533744 3.697348 1.406386 2.151024 13 H 3.613682 2.992003 4.445611 2.120996 2.424859 14 C 3.355899 3.334419 4.229888 2.442814 3.392095 15 H 3.277790 3.579597 4.016483 2.720315 3.779318 16 H 4.285108 4.175683 5.222392 3.413519 4.269773 11 12 13 14 15 11 H 0.000000 12 C 2.159112 0.000000 13 H 3.066623 1.076393 0.000000 14 C 2.757360 1.352454 2.092842 0.000000 15 H 2.615077 2.113568 3.050863 1.066970 0.000000 16 H 3.822113 2.121871 2.430201 1.072843 1.823069 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 -1.049429 -1.279156 -0.349665 2 1 0 -1.383787 -2.246012 -0.027380 3 1 0 -0.253421 -1.234722 -1.038981 4 6 0 -1.565777 -0.140466 0.170889 5 1 0 -2.331944 -0.217130 0.922896 6 6 0 -1.136605 1.159491 -0.158044 7 1 0 -0.510355 1.366551 -0.970128 8 1 0 -1.571699 2.009316 0.330283 9 6 0 0.933932 1.287587 0.177569 10 1 0 1.208617 2.199451 -0.315038 11 1 0 0.358319 1.382958 1.044144 12 6 0 1.533043 0.075632 -0.209924 13 1 0 2.206011 0.114672 -1.049097 14 6 0 1.267365 -1.126167 0.350634 15 1 0 0.659801 -1.208458 1.223857 16 1 0 1.723287 -2.028149 -0.009304 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7031956 3.4243228 2.1729384 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 226.7911262510 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= 9.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.001030 -0.003412 0.001840 Ang= 0.46 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724108. 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) = -231.545958971 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0008 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 0.007891021 0.003636371 0.000698460 2 1 -0.000138722 -0.000287033 -0.001277738 3 1 -0.007889647 -0.006619510 -0.025778972 4 6 -0.001656940 -0.001109392 -0.008914057 5 1 -0.000327969 0.000426460 0.001932089 6 6 -0.009819864 -0.004233460 0.003987928 7 1 -0.002437867 -0.016696245 -0.047116214 8 1 0.000074199 0.000020769 0.002042162 9 6 -0.001075774 0.009362286 -0.002683016 10 1 0.000524641 0.000102037 0.000915679 11 1 0.009228797 0.013180220 0.042793077 12 6 0.000121430 0.000215155 0.014658647 13 1 -0.000371834 0.000246484 -0.002680761 14 6 0.007388373 0.002075161 0.010653686 15 1 -0.001503271 0.000190741 0.011148603 16 1 -0.000006574 -0.000510043 -0.000379574 ------------------------------------------------------------------- Cartesian Forces: Max 0.047116214 RMS 0.011441744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026018827 RMS 0.005293684 Search for a saddle point. Step number 6 out of a maximum of 91 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 --- -0.06986 0.00333 0.01111 0.01252 0.01470 Eigenvalues --- 0.01585 0.01870 0.02137 0.02362 0.02838 Eigenvalues --- 0.03161 0.03213 0.04082 0.04172 0.04749 Eigenvalues --- 0.06169 0.06941 0.07842 0.08920 0.09088 Eigenvalues --- 0.10527 0.11409 0.13180 0.14843 0.15317 Eigenvalues --- 0.18195 0.18907 0.21380 0.31016 0.33130 Eigenvalues --- 0.35319 0.38285 0.38824 0.39098 0.40118 Eigenvalues --- 0.40273 0.40304 0.40444 0.40855 0.45462 Eigenvalues --- 0.48391 0.54288 Eigenvectors required to have negative eigenvalues: A4 R11 A24 A19 A13 1 -0.30988 -0.29499 0.25725 0.21429 0.21069 D16 D25 D24 D13 R3 1 0.18310 0.17540 0.17385 -0.16146 0.16006 RFO step: Lambda0=4.164294931D-03 Lambda=-3.75156976D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.374 Iteration 1 RMS(Cart)= 0.04338271 RMS(Int)= 0.00138617 Iteration 2 RMS(Cart)= 0.00161273 RMS(Int)= 0.00045647 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00045647 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02692 0.00002 0.00000 -0.00017 -0.00017 2.02675 R2 1.99163 0.00360 0.00000 -0.01425 -0.01376 1.97787 R3 2.55931 -0.00421 0.00000 0.01724 0.01771 2.57702 R4 3.89834 0.02602 0.00000 0.11479 0.11527 4.01361 R5 2.03390 -0.00004 0.00000 -0.00002 -0.00002 2.03388 R6 2.66061 0.00039 0.00000 -0.01962 -0.01960 2.64100 R7 1.97704 -0.00123 0.00000 -0.00460 -0.00478 1.97225 R8 2.02648 0.00014 0.00000 0.00059 0.00059 2.02707 R9 3.64966 0.01330 0.00000 0.07785 0.07752 3.72718 R10 3.48930 0.01478 0.00000 0.10156 0.10105 3.59035 R11 4.14542 0.02403 0.00000 0.14171 0.14205 4.28747 R12 2.02616 0.00016 0.00000 0.00052 0.00052 2.02668 R13 1.97418 -0.00022 0.00000 -0.00250 -0.00288 1.97129 R14 2.65768 -0.00068 0.00000 -0.02038 -0.02088 2.63681 R15 2.03409 -0.00009 0.00000 0.00039 0.00039 2.03448 R16 2.55577 -0.00313 0.00000 0.01828 0.01822 2.57399 R17 2.01628 0.00003 0.00000 0.00049 0.00049 2.01677 R18 2.02738 0.00000 0.00000 -0.00091 -0.00091 2.02647 A1 2.06005 0.00038 0.00000 -0.01055 -0.01172 2.04833 A2 2.12181 0.00046 0.00000 -0.00881 -0.00999 2.11182 A3 2.09890 -0.00087 0.00000 0.02425 0.02413 2.12303 A4 1.68951 -0.00197 0.00000 -0.13306 -0.13168 1.55783 A5 2.07153 -0.00070 0.00000 -0.00738 -0.00752 2.06401 A6 2.17765 0.00084 0.00000 -0.00026 -0.00006 2.17759 A7 2.03308 -0.00019 0.00000 0.00710 0.00697 2.04005 A8 2.14904 0.00100 0.00000 -0.00933 -0.00981 2.13922 A9 2.09628 -0.00088 0.00000 0.00249 0.00265 2.09893 A10 1.76945 0.00120 0.00000 -0.01209 -0.01251 1.75695 A11 2.02583 -0.00090 0.00000 0.00279 0.00277 2.02860 A12 1.50966 -0.00433 0.00000 -0.00615 -0.00615 1.50352 A13 1.54807 -0.00756 0.00000 -0.04602 -0.04640 1.50167 A14 1.44894 -0.00249 0.00000 -0.00209 -0.00186 1.44708 A15 1.77094 -0.00062 0.00000 -0.01010 -0.01078 1.76016 A16 2.03155 -0.00079 0.00000 0.00133 0.00137 2.03292 A17 2.09113 -0.00026 0.00000 0.00701 0.00733 2.09845 A18 2.14354 0.00028 0.00000 -0.01207 -0.01257 2.13096 A19 1.47021 -0.00685 0.00000 -0.03362 -0.03427 1.43594 A20 2.03743 0.00052 0.00000 0.00774 0.00801 2.04544 A21 2.17472 -0.00080 0.00000 -0.00730 -0.00796 2.16676 A22 2.06937 0.00018 0.00000 -0.00128 -0.00101 2.06836 A23 1.48306 -0.00070 0.00000 -0.01710 -0.01668 1.46639 A24 1.69860 0.00772 0.00000 0.12182 0.12173 1.82033 A25 1.61386 -0.00142 0.00000 -0.02503 -0.02523 1.58862 A26 2.11719 0.00038 0.00000 -0.00567 -0.00697 2.11022 A27 2.12298 -0.00017 0.00000 -0.00293 -0.00413 2.11886 A28 2.03949 -0.00070 0.00000 0.00155 0.00046 2.03995 D1 -1.59268 -0.00320 0.00000 -0.04122 -0.04062 -1.63329 D2 1.47531 -0.00361 0.00000 0.03245 0.03337 1.50868 D3 -0.00382 0.00025 0.00000 0.02624 0.02646 0.02264 D4 3.08979 -0.00110 0.00000 0.01249 0.01285 3.10263 D5 -3.06915 0.00069 0.00000 -0.05009 -0.05020 -3.11935 D6 0.02446 -0.00067 0.00000 -0.06384 -0.06381 -0.03936 D7 -2.06284 0.00139 0.00000 -0.01575 -0.01631 -2.07915 D8 0.04850 0.00151 0.00000 -0.02623 -0.02601 0.02248 D9 2.09886 0.00145 0.00000 -0.01479 -0.01494 2.08393 D10 0.21644 0.00574 0.00000 0.02180 0.02183 0.23827 D11 -3.09787 0.00012 0.00000 -0.00670 -0.00659 -3.10446 D12 -1.48237 -0.00448 0.00000 -0.02051 -0.02062 -1.50299 D13 -2.97219 0.00440 0.00000 0.00797 0.00803 -2.96416 D14 -0.00331 -0.00122 0.00000 -0.02053 -0.02039 -0.02371 D15 1.61219 -0.00582 0.00000 -0.03434 -0.03442 1.57777 D16 -1.64989 -0.00649 0.00000 -0.00891 -0.00854 -1.65843 D17 1.65798 -0.00107 0.00000 0.01849 0.01876 1.67674 D18 1.88051 0.00142 0.00000 -0.01783 -0.01825 1.86225 D19 -2.30790 -0.00028 0.00000 -0.01705 -0.01719 -2.32508 D20 -2.31959 0.00006 0.00000 -0.01381 -0.01398 -2.33357 D21 1.88502 0.00072 0.00000 -0.02090 -0.02150 1.86352 D22 1.63296 0.00067 0.00000 0.01848 0.01879 1.65175 D23 -1.70628 -0.00384 0.00000 -0.00205 -0.00130 -1.70758 D24 1.47176 -0.00576 0.00000 -0.01667 -0.01669 1.45507 D25 -1.60684 -0.00390 0.00000 -0.00079 -0.00065 -1.60750 D26 -0.07232 -0.00245 0.00000 -0.00981 -0.00966 -0.08198 D27 3.13226 -0.00059 0.00000 0.00607 0.00637 3.13863 D28 -3.00979 0.00227 0.00000 0.01211 0.01192 -2.99786 D29 0.19479 0.00413 0.00000 0.02799 0.02796 0.22275 D30 1.53012 0.00135 0.00000 0.05595 0.05571 1.58584 D31 -0.13708 -0.00725 0.00000 -0.07653 -0.07652 -0.21361 D32 3.09748 -0.00074 0.00000 0.01619 0.01617 3.11365 D33 -1.54742 0.00323 0.00000 0.07181 0.07165 -1.47577 D34 3.06857 -0.00537 0.00000 -0.06067 -0.06059 3.00797 D35 0.01994 0.00114 0.00000 0.03205 0.03210 0.05205 Item Value Threshold Converged? Maximum Force 0.026019 0.000450 NO RMS Force 0.005294 0.000300 NO Maximum Displacement 0.141077 0.001800 NO RMS Displacement 0.044203 0.001200 NO Predicted change in Energy=-1.234227D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.374312 2.407450 -0.320641 2 1 0 -0.973230 3.285029 -0.467036 3 1 0 -0.876409 1.497148 -0.199342 4 6 0 0.987087 2.482471 -0.295186 5 1 0 1.446270 3.449700 -0.404743 6 6 0 1.840749 1.399864 -0.066281 7 1 0 1.513563 0.409392 -0.100422 8 1 0 2.902555 1.547369 -0.028191 9 6 0 1.303135 0.552285 1.782407 10 1 0 1.804504 -0.395762 1.776845 11 1 0 1.904560 1.395757 1.905022 12 6 0 -0.086981 0.611290 1.887602 13 1 0 -0.620910 -0.323570 1.882760 14 6 0 -0.803877 1.769321 1.905806 15 1 0 -0.319693 2.711829 2.033166 16 1 0 -1.874700 1.762710 1.962843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072511 0.000000 3 H 1.046644 1.810401 0.000000 4 C 1.363702 2.125200 2.110134 0.000000 5 H 2.099495 2.425897 3.041297 1.076283 0.000000 6 C 2.446716 3.410707 2.722153 1.397560 2.114710 7 H 2.757681 3.819402 2.627730 2.147735 3.056242 8 H 3.400459 4.270100 3.783172 2.148190 2.425164 9 C 3.267763 4.208292 3.093624 2.853401 3.633060 10 H 4.123674 5.128258 3.830890 3.639465 4.435678 11 H 3.342208 4.180632 3.488899 2.619851 3.124696 12 C 2.860959 3.671326 2.400683 3.069121 3.957559 13 H 3.517707 4.320609 2.777669 3.899099 4.872727 14 C 2.355590 2.820715 2.123909 2.925834 3.636684 15 H 2.374035 2.647014 2.601822 2.679833 3.099432 16 H 2.807340 3.005731 2.396279 3.715720 4.413643 6 7 8 9 10 6 C 0.000000 7 H 1.043672 0.000000 8 H 1.072680 1.797083 0.000000 9 C 2.103584 1.899932 2.612777 0.000000 10 H 2.573461 2.063262 2.870476 1.072471 0.000000 11 H 1.972340 2.268832 2.180893 1.043164 1.798883 12 C 2.855810 2.560223 3.672034 1.395339 2.145725 13 H 3.581725 3.004367 4.423455 2.116399 2.428799 14 C 3.319589 3.353340 4.186556 2.436371 3.392325 15 H 3.285794 3.635140 3.998506 2.712947 3.772935 16 H 4.248948 4.191522 5.180035 3.405337 4.269677 11 12 13 14 15 11 H 0.000000 12 C 2.140544 0.000000 13 H 3.055255 1.076600 0.000000 14 C 2.734078 1.362097 2.101000 0.000000 15 H 2.587619 2.118398 3.054014 1.067228 0.000000 16 H 3.797474 2.127761 2.435358 1.072361 1.823134 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 -1.021114 -1.270399 -0.365991 2 1 0 -1.349253 -2.237309 -0.037830 3 1 0 -0.297786 -1.238833 -1.121811 4 6 0 -1.531085 -0.131574 0.184181 5 1 0 -2.257375 -0.227527 0.972648 6 6 0 -1.129576 1.164435 -0.150965 7 1 0 -0.553783 1.373369 -0.995986 8 1 0 -1.556364 2.009838 0.352808 9 6 0 0.946534 1.283691 0.166230 10 1 0 1.223919 2.188465 -0.338384 11 1 0 0.413407 1.392242 1.056277 12 6 0 1.505048 0.064563 -0.219466 13 1 0 2.151837 0.070003 -1.080105 14 6 0 1.213150 -1.129723 0.366865 15 1 0 0.677863 -1.171267 1.289210 16 1 0 1.649796 -2.044941 0.018045 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6736542 3.5296821 2.2265169 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 227.7273662101 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= 9.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.001204 -0.002333 0.003082 Ang= 0.46 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724253. 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) = -231.558158761 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0008 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 0.009769441 0.008408249 0.006815530 2 1 -0.000300615 -0.000012652 -0.001131001 3 1 -0.008064475 -0.012748860 -0.024456480 4 6 -0.003374236 -0.001055005 -0.011031210 5 1 -0.000529272 0.000444580 0.002546038 6 6 -0.009212302 -0.002069832 0.002603654 7 1 -0.001662504 -0.017100765 -0.042827573 8 1 -0.000060383 -0.000026751 0.001743295 9 6 -0.001823116 0.007628058 -0.001110165 10 1 0.000252064 0.000159142 0.000536235 11 1 0.010213772 0.012673875 0.039387552 12 6 -0.002455582 0.000835054 0.015038231 13 1 -0.000424925 0.000441730 -0.003421747 14 6 0.009940556 0.002402733 0.006300672 15 1 -0.001967073 0.000113228 0.009626298 16 1 -0.000301350 -0.000092783 -0.000619329 ------------------------------------------------------------------- Cartesian Forces: Max 0.042827573 RMS 0.010968606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022756780 RMS 0.004814582 Search for a saddle point. Step number 7 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06708 0.00188 0.01108 0.01258 0.01470 Eigenvalues --- 0.01577 0.01879 0.02131 0.02366 0.02789 Eigenvalues --- 0.03153 0.03209 0.04104 0.04190 0.04678 Eigenvalues --- 0.06154 0.06907 0.07821 0.08908 0.09022 Eigenvalues --- 0.10500 0.11379 0.13194 0.14824 0.15301 Eigenvalues --- 0.18147 0.18865 0.21367 0.30756 0.33082 Eigenvalues --- 0.35454 0.38318 0.38823 0.39098 0.40116 Eigenvalues --- 0.40273 0.40303 0.40444 0.40845 0.45445 Eigenvalues --- 0.48385 0.54327 Eigenvectors required to have negative eigenvalues: R11 A4 A24 A19 A13 1 -0.32641 -0.27755 0.23148 0.22947 0.22639 D16 D25 D24 D13 D10 1 0.19466 0.18219 0.18107 -0.17261 -0.17168 RFO step: Lambda0=3.783287016D-03 Lambda=-3.60179905D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.368 Iteration 1 RMS(Cart)= 0.04539501 RMS(Int)= 0.00140681 Iteration 2 RMS(Cart)= 0.00177717 RMS(Int)= 0.00040140 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00040140 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02675 0.00031 0.00000 0.00034 0.00034 2.02709 R2 1.97787 0.00740 0.00000 0.00097 0.00132 1.97919 R3 2.57702 -0.00590 0.00000 0.01156 0.01186 2.58888 R4 4.01361 0.02100 0.00000 0.10391 0.10428 4.11788 R5 2.03388 -0.00009 0.00000 -0.00017 -0.00017 2.03371 R6 2.64100 0.00055 0.00000 -0.02095 -0.02101 2.62000 R7 1.97225 0.00131 0.00000 0.00363 0.00346 1.97571 R8 2.02707 0.00000 0.00000 0.00069 0.00069 2.02776 R9 3.72718 0.01178 0.00000 0.08891 0.08856 3.81575 R10 3.59035 0.01389 0.00000 0.11222 0.11177 3.70212 R11 4.28747 0.02276 0.00000 0.13861 0.13900 4.42648 R12 2.02668 -0.00003 0.00000 0.00048 0.00048 2.02716 R13 1.97129 0.00143 0.00000 0.00442 0.00414 1.97544 R14 2.63681 0.00003 0.00000 -0.02047 -0.02078 2.61603 R15 2.03448 -0.00016 0.00000 0.00000 0.00000 2.03448 R16 2.57399 -0.00458 0.00000 0.01447 0.01452 2.58851 R17 2.01677 0.00036 0.00000 0.00186 0.00186 2.01863 R18 2.02647 0.00027 0.00000 0.00016 0.00016 2.02663 A1 2.04833 0.00010 0.00000 -0.01215 -0.01320 2.03512 A2 2.11182 0.00049 0.00000 -0.00474 -0.00583 2.10600 A3 2.12303 -0.00059 0.00000 0.01686 0.01620 2.13923 A4 1.55783 -0.00504 0.00000 -0.13979 -0.13866 1.41917 A5 2.06401 -0.00054 0.00000 -0.00571 -0.00572 2.05828 A6 2.17759 0.00035 0.00000 -0.00358 -0.00379 2.17380 A7 2.04005 0.00010 0.00000 0.00814 0.00813 2.04819 A8 2.13922 0.00115 0.00000 -0.00085 -0.00111 2.13811 A9 2.09893 -0.00066 0.00000 0.00255 0.00275 2.10168 A10 1.75695 0.00046 0.00000 -0.01503 -0.01561 1.74134 A11 2.02860 -0.00116 0.00000 -0.00279 -0.00273 2.02587 A12 1.50352 -0.00419 0.00000 -0.01326 -0.01308 1.49044 A13 1.50167 -0.00722 0.00000 -0.03768 -0.03804 1.46363 A14 1.44708 -0.00218 0.00000 -0.00467 -0.00437 1.44271 A15 1.76016 -0.00088 0.00000 -0.01291 -0.01358 1.74658 A16 2.03292 -0.00111 0.00000 -0.00358 -0.00352 2.02940 A17 2.09845 -0.00017 0.00000 0.00688 0.00718 2.10563 A18 2.13096 0.00060 0.00000 -0.00418 -0.00449 2.12648 A19 1.43594 -0.00600 0.00000 -0.02564 -0.02622 1.40972 A20 2.04544 0.00081 0.00000 0.00803 0.00818 2.05363 A21 2.16676 -0.00111 0.00000 -0.00838 -0.00898 2.15778 A22 2.06836 0.00014 0.00000 -0.00134 -0.00118 2.06718 A23 1.46639 -0.00043 0.00000 -0.01327 -0.01307 1.45332 A24 1.82033 0.00703 0.00000 0.11648 0.11631 1.93663 A25 1.58862 -0.00193 0.00000 -0.03225 -0.03240 1.55622 A26 2.11022 0.00086 0.00000 -0.00213 -0.00341 2.10681 A27 2.11886 -0.00066 0.00000 -0.00536 -0.00633 2.11252 A28 2.03995 -0.00102 0.00000 -0.00512 -0.00574 2.03421 D1 -1.63329 -0.00238 0.00000 -0.02683 -0.02636 -1.65965 D2 1.50868 -0.00080 0.00000 0.05323 0.05367 1.56235 D3 0.02264 0.00070 0.00000 0.03025 0.03039 0.05303 D4 3.10263 -0.00107 0.00000 0.00734 0.00758 3.11022 D5 -3.11935 -0.00094 0.00000 -0.05270 -0.05281 3.11103 D6 -0.03936 -0.00271 0.00000 -0.07560 -0.07562 -0.11497 D7 -2.07915 -0.00014 0.00000 -0.02663 -0.02714 -2.10629 D8 0.02248 0.00084 0.00000 -0.02866 -0.02804 -0.00555 D9 2.08393 0.00029 0.00000 -0.02542 -0.02582 2.05811 D10 0.23827 0.00450 0.00000 0.01006 0.01009 0.24835 D11 -3.10446 0.00032 0.00000 0.00313 0.00328 -3.10118 D12 -1.50299 -0.00448 0.00000 -0.02080 -0.02074 -1.52373 D13 -2.96416 0.00273 0.00000 -0.01300 -0.01304 -2.97720 D14 -0.02371 -0.00145 0.00000 -0.01993 -0.01984 -0.04355 D15 1.57777 -0.00624 0.00000 -0.04385 -0.04387 1.53390 D16 -1.65843 -0.00467 0.00000 0.00541 0.00567 -1.65277 D17 1.67674 -0.00069 0.00000 0.01151 0.01161 1.68835 D18 1.86225 0.00067 0.00000 -0.02256 -0.02323 1.83902 D19 -2.32508 -0.00073 0.00000 -0.02280 -0.02290 -2.34798 D20 -2.33357 -0.00046 0.00000 -0.02072 -0.02089 -2.35446 D21 1.86352 0.00001 0.00000 -0.02747 -0.02813 1.83539 D22 1.65175 0.00113 0.00000 0.01552 0.01566 1.66741 D23 -1.70758 -0.00238 0.00000 0.01189 0.01238 -1.69519 D24 1.45507 -0.00507 0.00000 -0.01877 -0.01880 1.43628 D25 -1.60750 -0.00275 0.00000 0.00675 0.00687 -1.60062 D26 -0.08198 -0.00198 0.00000 -0.00705 -0.00695 -0.08893 D27 3.13863 0.00034 0.00000 0.01847 0.01872 -3.12584 D28 -2.99786 0.00177 0.00000 -0.00196 -0.00216 -3.00002 D29 0.22275 0.00409 0.00000 0.02356 0.02351 0.24626 D30 1.58584 0.00148 0.00000 0.05016 0.04996 1.63580 D31 -0.21361 -0.00649 0.00000 -0.07775 -0.07775 -0.29135 D32 3.11365 -0.00098 0.00000 0.00467 0.00468 3.11833 D33 -1.47577 0.00380 0.00000 0.07560 0.07543 -1.40034 D34 3.00797 -0.00416 0.00000 -0.05231 -0.05228 2.95569 D35 0.05205 0.00134 0.00000 0.03011 0.03015 0.08219 Item Value Threshold Converged? Maximum Force 0.022757 0.000450 NO RMS Force 0.004815 0.000300 NO Maximum Displacement 0.137828 0.001800 NO RMS Displacement 0.046414 0.001200 NO Predicted change in Energy=-1.187131D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.394189 2.361846 -0.298270 2 1 0 -1.005701 3.233785 -0.426476 3 1 0 -0.891177 1.440341 -0.270705 4 6 0 0.971688 2.464199 -0.271055 5 1 0 1.404823 3.447506 -0.331807 6 6 0 1.836287 1.398291 -0.074763 7 1 0 1.525862 0.402516 -0.146476 8 1 0 2.896113 1.559771 -0.028774 9 6 0 1.304390 0.551790 1.794309 10 1 0 1.797687 -0.400745 1.785547 11 1 0 1.914480 1.387542 1.942900 12 6 0 -0.075312 0.631164 1.875134 13 1 0 -0.631686 -0.289988 1.843634 14 6 0 -0.768690 1.812489 1.872876 15 1 0 -0.272070 2.736942 2.072465 16 1 0 -1.840193 1.824839 1.916070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072689 0.000000 3 H 1.047344 1.803836 0.000000 4 C 1.369977 2.127554 2.125689 0.000000 5 H 2.101482 2.421831 3.050256 1.076192 0.000000 6 C 2.439963 3.401417 2.734817 1.386443 2.109862 7 H 2.747474 3.808319 2.633361 2.138497 3.053026 8 H 3.397357 4.264345 3.796888 2.140117 2.424730 9 C 3.246592 4.178697 3.142343 2.834384 3.593832 10 H 4.096160 5.095276 3.853279 3.622126 4.409827 11 H 3.361855 4.189274 3.574150 2.636219 3.110868 12 C 2.796539 3.596758 2.434138 3.010375 3.872102 13 H 3.417073 4.208357 2.744413 3.824692 4.780040 14 C 2.270665 2.713536 2.179091 2.837267 3.501152 15 H 2.403330 2.651372 2.748620 2.667098 3.016189 16 H 2.698631 2.858152 2.414634 3.619251 4.268036 6 7 8 9 10 6 C 0.000000 7 H 1.045502 0.000000 8 H 1.073043 1.797410 0.000000 9 C 2.119648 1.959076 2.621686 0.000000 10 H 2.588199 2.109936 2.888240 1.072726 0.000000 11 H 2.019206 2.342390 2.209245 1.045357 1.798992 12 C 2.836334 2.589004 3.649184 1.384345 2.140324 13 H 3.552665 3.015811 4.401465 2.111733 2.432590 14 C 3.278835 3.366121 4.136534 2.427590 3.390032 15 H 3.293591 3.688604 3.979739 2.708780 3.769787 16 H 4.202602 4.196120 5.126917 3.394685 4.266665 11 12 13 14 15 11 H 0.000000 12 C 2.129782 0.000000 13 H 3.050725 1.076600 0.000000 14 C 2.717514 1.369783 2.107139 0.000000 15 H 2.572678 2.124136 3.056795 1.068213 0.000000 16 H 3.780148 2.131042 2.436849 1.072445 1.820824 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 -0.994275 -1.252307 -0.378644 2 1 0 -1.309177 -2.221002 -0.042297 3 1 0 -0.350547 -1.228936 -1.204475 4 6 0 -1.497105 -0.115304 0.196875 5 1 0 -2.175331 -0.227009 1.024957 6 6 0 -1.121138 1.173530 -0.149217 7 1 0 -0.585619 1.387507 -1.021288 8 1 0 -1.531347 2.017413 0.371371 9 6 0 0.973557 1.273275 0.159346 10 1 0 1.259076 2.168296 -0.358493 11 1 0 0.473421 1.403870 1.067960 12 6 0 1.479227 0.043468 -0.225730 13 1 0 2.096104 0.010536 -1.107458 14 6 0 1.142977 -1.138349 0.379702 15 1 0 0.679932 -1.145789 1.342310 16 1 0 1.544019 -2.070765 0.033427 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6561628 3.6422168 2.2850325 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 228.8248190338 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= 9.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.000893 -0.002039 0.006322 Ang= 0.77 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724300. 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) = -231.570163604 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0008 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 0.001746281 0.007224621 0.017806676 2 1 -0.000215706 0.000077749 -0.001829716 3 1 -0.005759986 -0.013092859 -0.024479890 4 6 0.002626433 -0.002118935 -0.013237908 5 1 -0.000452947 0.000288253 0.002797710 6 6 -0.007881933 0.000557581 -0.001168948 7 1 -0.001119879 -0.014446684 -0.037250263 8 1 -0.000113461 0.000161129 0.001442890 9 6 -0.003759169 0.005485866 0.003047761 10 1 -0.000110539 -0.000025500 0.000119537 11 1 0.009114983 0.010556460 0.034368622 12 6 0.000817539 -0.002961176 0.015297262 13 1 -0.000275392 0.000479165 -0.003710828 14 6 0.007795544 0.008059613 -0.002533382 15 1 -0.002047180 -0.000360190 0.008877494 16 1 -0.000364589 0.000114909 0.000452982 ------------------------------------------------------------------- Cartesian Forces: Max 0.037250263 RMS 0.010145003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020051994 RMS 0.004186480 Search for a saddle point. Step number 8 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07603 0.00539 0.01106 0.01255 0.01463 Eigenvalues --- 0.01571 0.01882 0.02128 0.02353 0.02774 Eigenvalues --- 0.03150 0.03204 0.04095 0.04229 0.04628 Eigenvalues --- 0.06128 0.06893 0.07795 0.08882 0.08967 Eigenvalues --- 0.10432 0.11337 0.13174 0.14807 0.15267 Eigenvalues --- 0.18093 0.18843 0.21405 0.30502 0.33008 Eigenvalues --- 0.35397 0.38293 0.38818 0.39098 0.40114 Eigenvalues --- 0.40273 0.40302 0.40444 0.40829 0.45399 Eigenvalues --- 0.48373 0.54350 Eigenvectors required to have negative eigenvalues: A4 A24 R11 A19 A13 1 -0.32084 0.25994 -0.23683 0.20538 0.19412 D16 D25 D2 D13 D23 1 0.19322 0.18129 0.17813 -0.17289 0.16614 RFO step: Lambda0=1.615363954D-10 Lambda=-3.35309251D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.375 Iteration 1 RMS(Cart)= 0.03300538 RMS(Int)= 0.00085592 Iteration 2 RMS(Cart)= 0.00119172 RMS(Int)= 0.00024375 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00024375 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02709 0.00040 0.00000 0.00039 0.00039 2.02747 R2 1.97919 0.00599 0.00000 0.01575 0.01576 1.99495 R3 2.58888 -0.00025 0.00000 0.00026 0.00017 2.58905 R4 4.11788 0.01484 0.00000 0.09648 0.09645 4.21433 R5 2.03371 -0.00008 0.00000 -0.00022 -0.00022 2.03349 R6 2.62000 -0.00133 0.00000 -0.00646 -0.00656 2.61344 R7 1.97571 0.00211 0.00000 0.00436 0.00457 1.98028 R8 2.02776 -0.00003 0.00000 0.00028 0.00028 2.02804 R9 3.81575 0.01074 0.00000 0.08881 0.08891 3.90466 R10 3.70212 0.01392 0.00000 0.11238 0.11243 3.81455 R11 4.42648 0.02005 0.00000 0.19083 0.19061 4.61709 R12 2.02716 -0.00003 0.00000 0.00025 0.00025 2.02741 R13 1.97544 0.00166 0.00000 0.00460 0.00463 1.98007 R14 2.61603 -0.00142 0.00000 -0.00354 -0.00344 2.61260 R15 2.03448 -0.00016 0.00000 -0.00037 -0.00037 2.03411 R16 2.58851 0.00038 0.00000 0.00420 0.00430 2.59281 R17 2.01863 0.00040 0.00000 0.00317 0.00317 2.02180 R18 2.02663 0.00038 0.00000 0.00126 0.00126 2.02789 A1 2.03512 0.00010 0.00000 -0.00257 -0.00304 2.03208 A2 2.10600 0.00035 0.00000 0.00447 0.00401 2.11000 A3 2.13923 -0.00078 0.00000 -0.00648 -0.00741 2.13182 A4 1.41917 -0.00899 0.00000 -0.09524 -0.09540 1.32377 A5 2.05828 -0.00018 0.00000 0.00000 0.00011 2.05840 A6 2.17380 0.00000 0.00000 -0.00571 -0.00626 2.16754 A7 2.04819 0.00003 0.00000 0.00376 0.00386 2.05205 A8 2.13811 0.00095 0.00000 0.00780 0.00755 2.14567 A9 2.10168 -0.00037 0.00000 -0.00441 -0.00455 2.09713 A10 1.74134 -0.00098 0.00000 -0.01711 -0.01775 1.72358 A11 2.02587 -0.00089 0.00000 -0.00779 -0.00769 2.01818 A12 1.49044 -0.00320 0.00000 -0.02705 -0.02692 1.46352 A13 1.46363 -0.00596 0.00000 -0.06769 -0.06761 1.39602 A14 1.44271 -0.00105 0.00000 -0.01252 -0.01233 1.43038 A15 1.74658 -0.00125 0.00000 -0.01848 -0.01880 1.72778 A16 2.02940 -0.00095 0.00000 -0.00853 -0.00874 2.02065 A17 2.10563 -0.00021 0.00000 -0.00360 -0.00372 2.10191 A18 2.12648 0.00073 0.00000 0.00674 0.00676 2.13324 A19 1.40972 -0.00420 0.00000 -0.05512 -0.05543 1.35429 A20 2.05363 0.00074 0.00000 0.00280 0.00273 2.05636 A21 2.15778 -0.00094 0.00000 -0.00296 -0.00318 2.15460 A22 2.06718 -0.00004 0.00000 -0.00234 -0.00239 2.06480 A23 1.45332 -0.00004 0.00000 -0.00402 -0.00401 1.44931 A24 1.93663 0.00691 0.00000 0.06294 0.06280 1.99944 A25 1.55622 -0.00196 0.00000 -0.02012 -0.02017 1.53605 A26 2.10681 0.00073 0.00000 0.00311 0.00250 2.10931 A27 2.11252 -0.00104 0.00000 -0.00480 -0.00498 2.10754 A28 2.03421 -0.00100 0.00000 -0.00840 -0.00848 2.02573 D1 -1.65965 -0.00182 0.00000 -0.01629 -0.01629 -1.67594 D2 1.56235 0.00292 0.00000 0.04843 0.04814 1.61049 D3 0.05303 0.00183 0.00000 0.02857 0.02854 0.08157 D4 3.11022 -0.00044 0.00000 0.00071 0.00069 3.11090 D5 3.11103 -0.00311 0.00000 -0.03906 -0.03906 3.07197 D6 -0.11497 -0.00538 0.00000 -0.06691 -0.06691 -0.18188 D7 -2.10629 -0.00131 0.00000 -0.00995 -0.01001 -2.11630 D8 -0.00555 0.00006 0.00000 -0.00260 -0.00213 -0.00768 D9 2.05811 -0.00056 0.00000 -0.00841 -0.00851 2.04960 D10 0.24835 0.00291 0.00000 0.03440 0.03450 0.28285 D11 -3.10118 0.00093 0.00000 0.00767 0.00764 -3.09354 D12 -1.52373 -0.00346 0.00000 -0.03490 -0.03485 -1.55858 D13 -2.97720 0.00065 0.00000 0.00653 0.00657 -2.97063 D14 -0.04355 -0.00133 0.00000 -0.02020 -0.02028 -0.06383 D15 1.53390 -0.00572 0.00000 -0.06277 -0.06277 1.47113 D16 -1.65277 -0.00211 0.00000 -0.01908 -0.01943 -1.67220 D17 1.68835 -0.00025 0.00000 0.00629 0.00605 1.69441 D18 1.83902 -0.00012 0.00000 0.00010 -0.00046 1.83856 D19 -2.34798 -0.00099 0.00000 -0.00861 -0.00842 -2.35640 D20 -2.35446 -0.00074 0.00000 -0.00568 -0.00588 -2.36034 D21 1.83539 -0.00045 0.00000 -0.00124 -0.00178 1.83360 D22 1.66741 0.00145 0.00000 0.01742 0.01693 1.68434 D23 -1.69519 -0.00076 0.00000 -0.01019 -0.01065 -1.70584 D24 1.43628 -0.00316 0.00000 -0.03986 -0.03979 1.39649 D25 -1.60062 -0.00047 0.00000 -0.01139 -0.01133 -1.61195 D26 -0.08893 -0.00117 0.00000 -0.01383 -0.01396 -0.10289 D27 -3.12584 0.00153 0.00000 0.01463 0.01450 -3.11133 D28 -3.00002 0.00122 0.00000 0.01549 0.01541 -2.98461 D29 0.24626 0.00391 0.00000 0.04396 0.04387 0.29013 D30 1.63580 0.00196 0.00000 0.01852 0.01854 1.65434 D31 -0.29135 -0.00615 0.00000 -0.05286 -0.05284 -0.34419 D32 3.11833 -0.00020 0.00000 -0.00687 -0.00681 3.11153 D33 -1.40034 0.00463 0.00000 0.04690 0.04685 -1.35349 D34 2.95569 -0.00348 0.00000 -0.02447 -0.02453 2.93116 D35 0.08219 0.00247 0.00000 0.02152 0.02150 0.10369 Item Value Threshold Converged? Maximum Force 0.020052 0.000450 NO RMS Force 0.004186 0.000300 NO Maximum Displacement 0.117872 0.001800 NO RMS Displacement 0.033703 0.001200 NO Predicted change in Energy=-1.218961D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.404742 2.343617 -0.281147 2 1 0 -1.022054 3.214187 -0.391298 3 1 0 -0.895510 1.410262 -0.330721 4 6 0 0.961035 2.448534 -0.254162 5 1 0 1.391315 3.434723 -0.269432 6 6 0 1.819435 1.378183 -0.080640 7 1 0 1.518796 0.381474 -0.200319 8 1 0 2.878915 1.540148 -0.025798 9 6 0 1.316229 0.571532 1.799051 10 1 0 1.805636 -0.383128 1.787793 11 1 0 1.933728 1.397969 1.982357 12 6 0 -0.062184 0.650994 1.870065 13 1 0 -0.621784 -0.266879 1.815283 14 6 0 -0.753233 1.836205 1.853726 15 1 0 -0.267388 2.758036 2.096318 16 1 0 -1.825881 1.846430 1.883534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072893 0.000000 3 H 1.055682 1.809372 0.000000 4 C 1.370067 2.130181 2.128528 0.000000 5 H 2.101540 2.426486 3.054795 1.076077 0.000000 6 C 2.432946 3.397275 2.726628 1.382972 2.109097 7 H 2.748915 3.810072 2.627600 2.141665 3.056690 8 H 3.390157 4.260698 3.788949 2.134380 2.421100 9 C 3.229434 4.153169 3.182952 2.804457 3.533005 10 H 4.074484 5.068031 3.873053 3.591829 4.356584 11 H 3.389121 4.203513 3.654459 2.655528 3.084336 12 C 2.758628 3.550361 2.472727 2.964872 3.799902 13 H 3.355118 4.140898 2.737346 3.763162 4.701113 14 C 2.221845 2.647872 2.230130 2.785113 3.414988 15 H 2.417220 2.639285 2.846323 2.670126 2.967486 16 H 2.636793 2.773402 2.441057 3.563591 4.184291 6 7 8 9 10 6 C 0.000000 7 H 1.047919 0.000000 8 H 1.073191 1.795245 0.000000 9 C 2.106452 2.018573 2.590420 0.000000 10 H 2.567771 2.149298 2.853073 1.072857 0.000000 11 H 2.066255 2.443257 2.224023 1.047809 1.796265 12 C 2.806162 2.618898 3.610395 1.382526 2.136570 13 H 3.501471 3.010830 4.348542 2.111656 2.430357 14 C 3.251181 3.390790 4.100336 2.425914 3.387860 15 H 3.316319 3.756733 3.985705 2.716065 3.776179 16 H 4.167201 4.204213 5.086695 3.391955 4.262395 11 12 13 14 15 11 H 0.000000 12 C 2.134068 0.000000 13 H 3.054550 1.076404 0.000000 14 C 2.725501 1.372057 2.107539 0.000000 15 H 2.589919 2.129067 3.058544 1.069893 0.000000 16 H 3.787551 2.130698 2.433225 1.073111 1.818023 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 -0.980964 -1.244976 -0.373723 2 1 0 -1.279910 -2.214872 -0.025827 3 1 0 -0.407291 -1.219764 -1.259571 4 6 0 -1.470351 -0.106419 0.210464 5 1 0 -2.101487 -0.214758 1.075260 6 6 0 -1.105509 1.175298 -0.159267 7 1 0 -0.622328 1.391681 -1.063618 8 1 0 -1.496382 2.021651 0.372374 9 6 0 0.973548 1.268494 0.166278 10 1 0 1.257735 2.159352 -0.359680 11 1 0 0.516732 1.415444 1.097744 12 6 0 1.458001 0.036083 -0.231023 13 1 0 2.043249 -0.006504 -1.133418 14 6 0 1.108796 -1.144703 0.374236 15 1 0 0.698595 -1.154499 1.362320 16 1 0 1.489962 -2.080396 0.012632 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6374465 3.7368919 2.3297203 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 229.6446503621 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= 9.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000073 -0.003293 0.002895 Ang= 0.50 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724408. 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) = -231.582122321 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0009 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 -0.004159300 0.000615136 0.020455372 2 1 0.000057417 0.000023403 -0.002328276 3 1 -0.002825942 -0.006669616 -0.021961445 4 6 0.004974249 -0.000547588 -0.014592097 5 1 -0.000292501 0.000161324 0.002672346 6 6 -0.006059930 -0.001482554 0.002225803 7 1 -0.001706645 -0.011621353 -0.034072083 8 1 0.000127160 0.000133358 0.000427456 9 6 -0.002466817 0.005655676 0.000450953 10 1 -0.000123400 -0.000313026 0.000478159 11 1 0.006964026 0.009269772 0.031471190 12 6 0.001826599 -0.003582236 0.015319154 13 1 -0.000060027 0.000323083 -0.003562654 14 6 0.005735419 0.009355987 -0.005508978 15 1 -0.001807518 -0.001295684 0.007392930 16 1 -0.000182790 -0.000025684 0.001132168 ------------------------------------------------------------------- Cartesian Forces: Max 0.034072083 RMS 0.009357832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018192667 RMS 0.003709902 Search for a saddle point. Step number 9 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07578 0.00646 0.01101 0.01298 0.01461 Eigenvalues --- 0.01570 0.01883 0.02136 0.02342 0.02842 Eigenvalues --- 0.03141 0.03217 0.04127 0.04245 0.04620 Eigenvalues --- 0.06030 0.06879 0.07723 0.08786 0.08919 Eigenvalues --- 0.10331 0.11237 0.13111 0.14762 0.15219 Eigenvalues --- 0.18001 0.18808 0.21397 0.30009 0.32885 Eigenvalues --- 0.35441 0.38335 0.38813 0.39097 0.40111 Eigenvalues --- 0.40273 0.40300 0.40443 0.40813 0.45361 Eigenvalues --- 0.48350 0.54425 Eigenvectors required to have negative eigenvalues: A4 A24 R11 D16 A19 1 -0.33370 0.26996 -0.19557 0.19447 0.19369 D2 A13 D25 D13 D23 1 0.18885 0.18000 0.17908 -0.17260 0.16927 RFO step: Lambda0=1.976306773D-04 Lambda=-2.87652750D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.398 Iteration 1 RMS(Cart)= 0.03138996 RMS(Int)= 0.00090833 Iteration 2 RMS(Cart)= 0.00114549 RMS(Int)= 0.00026315 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00026314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02747 0.00022 0.00000 0.00023 0.00023 2.02771 R2 1.99495 0.00076 0.00000 0.00603 0.00603 2.00098 R3 2.58905 0.00302 0.00000 0.00379 0.00370 2.59275 R4 4.21433 0.01129 0.00000 0.09152 0.09148 4.30581 R5 2.03349 -0.00001 0.00000 -0.00028 -0.00028 2.03321 R6 2.61344 -0.00061 0.00000 -0.00016 -0.00025 2.61319 R7 1.98028 0.00105 0.00000 0.00158 0.00187 1.98215 R8 2.02804 0.00017 0.00000 0.00025 0.00025 2.02829 R9 3.90466 0.00902 0.00000 0.08144 0.08174 3.98640 R10 3.81455 0.01217 0.00000 0.10375 0.10401 3.91856 R11 4.61709 0.01819 0.00000 0.20579 0.20520 4.82228 R12 2.02741 0.00022 0.00000 0.00053 0.00053 2.02793 R13 1.98007 0.00086 0.00000 0.00224 0.00236 1.98243 R14 2.61260 -0.00156 0.00000 0.00035 0.00045 2.61304 R15 2.03411 -0.00006 0.00000 -0.00027 -0.00027 2.03384 R16 2.59281 0.00191 0.00000 0.00331 0.00340 2.59621 R17 2.02180 -0.00026 0.00000 0.00132 0.00132 2.02312 R18 2.02789 0.00021 0.00000 0.00083 0.00083 2.02871 A1 2.03208 -0.00013 0.00000 -0.00180 -0.00236 2.02972 A2 2.11000 -0.00010 0.00000 0.00147 0.00095 2.11095 A3 2.13182 -0.00049 0.00000 -0.00854 -0.00959 2.12223 A4 1.32377 -0.00905 0.00000 -0.08311 -0.08324 1.24053 A5 2.05840 0.00015 0.00000 0.00228 0.00236 2.06076 A6 2.16754 -0.00033 0.00000 -0.00830 -0.00894 2.15860 A7 2.05205 -0.00006 0.00000 0.00292 0.00300 2.05505 A8 2.14567 0.00004 0.00000 -0.00231 -0.00302 2.14264 A9 2.09713 -0.00016 0.00000 -0.00377 -0.00403 2.09310 A10 1.72358 -0.00169 0.00000 -0.01821 -0.01868 1.70490 A11 2.01818 -0.00031 0.00000 -0.00372 -0.00387 2.01430 A12 1.46352 -0.00221 0.00000 -0.01861 -0.01862 1.44490 A13 1.39602 -0.00582 0.00000 -0.07861 -0.07871 1.31732 A14 1.43038 -0.00051 0.00000 -0.00786 -0.00777 1.42261 A15 1.72778 -0.00131 0.00000 -0.01997 -0.02028 1.70751 A16 2.02065 -0.00038 0.00000 -0.00460 -0.00502 2.01563 A17 2.10191 -0.00029 0.00000 -0.00554 -0.00578 2.09614 A18 2.13324 0.00006 0.00000 -0.00034 -0.00071 2.13253 A19 1.35429 -0.00424 0.00000 -0.06735 -0.06778 1.28651 A20 2.05636 0.00038 0.00000 0.00185 0.00181 2.05817 A21 2.15460 -0.00061 0.00000 -0.00486 -0.00518 2.14942 A22 2.06480 -0.00006 0.00000 -0.00036 -0.00039 2.06441 A23 1.44931 0.00039 0.00000 0.00128 0.00124 1.45054 A24 1.99944 0.00588 0.00000 0.04769 0.04768 2.04712 A25 1.53605 -0.00155 0.00000 -0.00975 -0.00975 1.52629 A26 2.10931 0.00001 0.00000 -0.00236 -0.00292 2.10639 A27 2.10754 -0.00091 0.00000 -0.00399 -0.00409 2.10345 A28 2.02573 -0.00059 0.00000 -0.00572 -0.00595 2.01978 D1 -1.67594 -0.00211 0.00000 -0.02300 -0.02311 -1.69905 D2 1.61049 0.00346 0.00000 0.04564 0.04526 1.65575 D3 0.08157 0.00225 0.00000 0.03184 0.03176 0.11333 D4 3.11090 -0.00024 0.00000 -0.00130 -0.00143 3.10948 D5 3.07197 -0.00356 0.00000 -0.04013 -0.04010 3.03188 D6 -0.18188 -0.00606 0.00000 -0.07327 -0.07328 -0.25516 D7 -2.11630 -0.00119 0.00000 -0.00317 -0.00314 -2.11944 D8 -0.00768 -0.00024 0.00000 0.00103 0.00134 -0.00634 D9 2.04960 -0.00048 0.00000 -0.00058 -0.00046 2.04914 D10 0.28285 0.00314 0.00000 0.05496 0.05506 0.33791 D11 -3.09354 0.00084 0.00000 0.00339 0.00345 -3.09009 D12 -1.55858 -0.00273 0.00000 -0.02926 -0.02930 -1.58788 D13 -2.97063 0.00066 0.00000 0.02190 0.02194 -2.94868 D14 -0.06383 -0.00164 0.00000 -0.02967 -0.02967 -0.09350 D15 1.47113 -0.00521 0.00000 -0.06232 -0.06242 1.40871 D16 -1.67220 -0.00183 0.00000 -0.03696 -0.03700 -1.70920 D17 1.69441 0.00036 0.00000 0.01247 0.01249 1.70690 D18 1.83856 -0.00008 0.00000 0.01313 0.01288 1.85144 D19 -2.35640 -0.00044 0.00000 0.00781 0.00793 -2.34846 D20 -2.36034 -0.00030 0.00000 0.01022 0.00996 -2.35038 D21 1.83360 -0.00005 0.00000 0.01519 0.01482 1.84842 D22 1.68434 0.00148 0.00000 0.01947 0.01916 1.70350 D23 -1.70584 -0.00123 0.00000 -0.02807 -0.02838 -1.73422 D24 1.39649 -0.00258 0.00000 -0.04246 -0.04242 1.35407 D25 -1.61195 -0.00002 0.00000 -0.01245 -0.01240 -1.62435 D26 -0.10289 -0.00120 0.00000 -0.02112 -0.02118 -0.12407 D27 -3.11133 0.00137 0.00000 0.00890 0.00884 -3.10250 D28 -2.98461 0.00165 0.00000 0.02840 0.02834 -2.95628 D29 0.29013 0.00421 0.00000 0.05842 0.05835 0.34848 D30 1.65434 0.00174 0.00000 0.00764 0.00761 1.66195 D31 -0.34419 -0.00540 0.00000 -0.04875 -0.04868 -0.39287 D32 3.11153 0.00033 0.00000 -0.00232 -0.00234 3.10918 D33 -1.35349 0.00429 0.00000 0.03763 0.03757 -1.31592 D34 2.93116 -0.00285 0.00000 -0.01875 -0.01872 2.91244 D35 0.10369 0.00287 0.00000 0.02768 0.02762 0.13131 Item Value Threshold Converged? Maximum Force 0.018193 0.000450 NO RMS Force 0.003710 0.000300 NO Maximum Displacement 0.110367 0.001800 NO RMS Displacement 0.032202 0.001200 NO Predicted change in Energy=-1.088613D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.415082 2.328423 -0.264571 2 1 0 -1.033216 3.199984 -0.362832 3 1 0 -0.898041 1.394373 -0.389125 4 6 0 0.952740 2.432689 -0.239319 5 1 0 1.385063 3.417600 -0.213461 6 6 0 1.801277 1.352730 -0.078313 7 1 0 1.501103 0.363525 -0.256027 8 1 0 2.861580 1.508880 -0.020014 9 6 0 1.330557 0.597795 1.797237 10 1 0 1.820365 -0.356983 1.786847 11 1 0 1.944207 1.417501 2.025352 12 6 0 -0.048719 0.668913 1.864875 13 1 0 -0.605114 -0.249176 1.788201 14 6 0 -0.742170 1.854587 1.837002 15 1 0 -0.266826 2.772261 2.116443 16 1 0 -1.815410 1.859184 1.862314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073016 0.000000 3 H 1.058873 1.810855 0.000000 4 C 1.372022 2.132608 2.127424 0.000000 5 H 2.104624 2.432641 3.055629 1.075928 0.000000 6 C 2.428769 3.395239 2.717473 1.382841 2.110731 7 H 2.744569 3.805217 2.614623 2.140659 3.056575 8 H 3.386439 4.259905 3.779431 2.131945 2.420895 9 C 3.208329 4.126101 3.222012 2.767154 3.463694 10 H 4.051782 5.041434 3.897670 3.555333 4.293972 11 H 3.411711 4.212566 3.729425 2.672518 3.053739 12 C 2.724470 3.512583 2.515583 2.922578 3.732358 13 H 3.300606 4.087410 2.743685 3.705422 4.627386 14 C 2.179017 2.595009 2.278538 2.741903 3.342534 15 H 2.426561 2.630039 2.928290 2.674372 2.928081 16 H 2.589351 2.713088 2.475195 3.522559 4.120744 6 7 8 9 10 6 C 0.000000 7 H 1.048911 0.000000 8 H 1.073323 1.794001 0.000000 9 C 2.075859 2.073610 2.544898 0.000000 10 H 2.530278 2.189611 2.798271 1.073136 0.000000 11 H 2.109510 2.551842 2.243534 1.049058 1.794719 12 C 2.768768 2.644510 3.567659 1.382763 2.133547 13 H 3.441032 2.998403 4.287000 2.112880 2.427874 14 C 3.223262 3.411204 4.068788 2.424315 3.385283 15 H 3.333028 3.815258 3.993432 2.716952 3.775866 16 H 4.135572 4.209943 5.053721 3.390050 4.258632 11 12 13 14 15 11 H 0.000000 12 C 2.134922 0.000000 13 H 3.055011 1.076263 0.000000 14 C 2.728212 1.373854 2.108788 0.000000 15 H 2.594675 2.129538 3.057984 1.070591 0.000000 16 H 3.788982 2.130246 2.432178 1.073548 1.815600 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 -0.964558 -1.244016 -0.365488 2 1 0 -1.250323 -2.213649 -0.005609 3 1 0 -0.467430 -1.218318 -1.300055 4 6 0 -1.445451 -0.102493 0.224525 5 1 0 -2.030495 -0.204138 1.121749 6 6 0 -1.086572 1.173706 -0.168887 7 1 0 -0.667471 1.381535 -1.107702 8 1 0 -1.463088 2.024679 0.366000 9 6 0 0.958693 1.266691 0.173806 10 1 0 1.237152 2.157356 -0.356096 11 1 0 0.556831 1.417892 1.130972 12 6 0 1.436896 0.036447 -0.238328 13 1 0 1.989987 -0.006102 -1.160620 14 6 0 1.085920 -1.146691 0.365389 15 1 0 0.725736 -1.159897 1.373486 16 1 0 1.459530 -2.081214 -0.008225 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6202692 3.8382173 2.3754436 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 230.5310025985 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= 9.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000215 -0.003861 0.000603 Ang= 0.45 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724476. 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) = -231.592860074 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0010 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 -0.002802947 -0.000387331 0.019079806 2 1 0.000203204 0.000148187 -0.002553993 3 1 -0.002339430 -0.004418405 -0.018029470 4 6 0.003879596 0.001247116 -0.015305822 5 1 -0.000366815 0.000120351 0.002527474 6 6 -0.005159198 -0.002710382 0.005851925 7 1 -0.002090159 -0.010554779 -0.031171470 8 1 0.000309772 -0.000007358 -0.000518504 9 6 -0.000767291 0.005463999 -0.003106980 10 1 0.000077585 -0.000325769 0.001035465 11 1 0.005985155 0.008774201 0.029004511 12 6 0.000330018 -0.003356666 0.015235664 13 1 0.000016415 0.000311549 -0.003377043 14 6 0.004406249 0.006907459 -0.005569455 15 1 -0.001512461 -0.001108342 0.005564172 16 1 -0.000169691 -0.000103830 0.001333719 ------------------------------------------------------------------- Cartesian Forces: Max 0.031171470 RMS 0.008571881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016527339 RMS 0.003209000 Search for a saddle point. Step number 10 out of a maximum of 91 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 --- -0.07556 0.00746 0.01101 0.01379 0.01452 Eigenvalues --- 0.01564 0.01880 0.02125 0.02330 0.02896 Eigenvalues --- 0.03123 0.03213 0.04083 0.04295 0.04636 Eigenvalues --- 0.05919 0.06892 0.07616 0.08576 0.08892 Eigenvalues --- 0.10213 0.11091 0.13005 0.14695 0.15154 Eigenvalues --- 0.17875 0.18721 0.21333 0.29335 0.32734 Eigenvalues --- 0.35350 0.38294 0.38806 0.39094 0.40108 Eigenvalues --- 0.40272 0.40299 0.40442 0.40788 0.45291 Eigenvalues --- 0.48318 0.54464 Eigenvectors required to have negative eigenvalues: A4 A24 R11 A19 D16 1 -0.31700 0.26128 -0.21538 0.20351 0.20279 A13 D2 D25 D23 D13 1 0.19078 0.18366 0.18070 0.17700 -0.17572 RFO step: Lambda0=3.593886502D-06 Lambda=-2.37321579D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.435 Iteration 1 RMS(Cart)= 0.03128397 RMS(Int)= 0.00100981 Iteration 2 RMS(Cart)= 0.00106041 RMS(Int)= 0.00035272 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00035271 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02771 0.00024 0.00000 0.00038 0.00038 2.02808 R2 2.00098 0.00120 0.00000 0.00545 0.00541 2.00639 R3 2.59275 0.00217 0.00000 0.01014 0.01005 2.60280 R4 4.30581 0.00877 0.00000 0.07015 0.07020 4.37601 R5 2.03321 0.00002 0.00000 -0.00034 -0.00034 2.03287 R6 2.61319 0.00071 0.00000 -0.00344 -0.00350 2.60969 R7 1.98215 0.00144 0.00000 0.00444 0.00466 1.98681 R8 2.02829 0.00028 0.00000 0.00072 0.00072 2.02901 R9 3.98640 0.00780 0.00000 0.09369 0.09388 4.08027 R10 3.91856 0.01009 0.00000 0.11233 0.11246 4.03102 R11 4.82228 0.01653 0.00000 0.20417 0.20378 5.02606 R12 2.02793 0.00032 0.00000 0.00101 0.00101 2.02894 R13 1.98243 0.00137 0.00000 0.00506 0.00515 1.98758 R14 2.61304 -0.00021 0.00000 -0.00350 -0.00341 2.60963 R15 2.03384 -0.00003 0.00000 -0.00044 -0.00044 2.03341 R16 2.59621 0.00137 0.00000 0.01045 0.01050 2.60671 R17 2.02312 -0.00017 0.00000 0.00209 0.00209 2.02522 R18 2.02871 0.00020 0.00000 0.00053 0.00053 2.02924 A1 2.02972 -0.00014 0.00000 -0.00649 -0.00748 2.02224 A2 2.11095 -0.00029 0.00000 -0.00222 -0.00319 2.10776 A3 2.12223 -0.00059 0.00000 -0.00833 -0.00998 2.11225 A4 1.24053 -0.00672 0.00000 -0.08920 -0.08925 1.15128 A5 2.06076 0.00019 0.00000 0.00128 0.00130 2.06206 A6 2.15860 -0.00061 0.00000 -0.01247 -0.01329 2.14531 A7 2.05505 0.00011 0.00000 0.00611 0.00612 2.06117 A8 2.14264 0.00001 0.00000 -0.00852 -0.00932 2.13332 A9 2.09310 -0.00040 0.00000 -0.00234 -0.00258 2.09052 A10 1.70490 -0.00137 0.00000 -0.02103 -0.02120 1.68370 A11 2.01430 -0.00033 0.00000 -0.00287 -0.00331 2.01099 A12 1.44490 -0.00147 0.00000 -0.00083 -0.00086 1.44404 A13 1.31732 -0.00528 0.00000 -0.06896 -0.06916 1.24816 A14 1.42261 -0.00029 0.00000 0.00309 0.00316 1.42577 A15 1.70751 -0.00115 0.00000 -0.02118 -0.02128 1.68623 A16 2.01563 -0.00041 0.00000 -0.00389 -0.00428 2.01136 A17 2.09614 -0.00046 0.00000 -0.00360 -0.00379 2.09235 A18 2.13253 0.00003 0.00000 -0.00573 -0.00630 2.12623 A19 1.28651 -0.00418 0.00000 -0.06005 -0.06045 1.22607 A20 2.05817 0.00037 0.00000 0.00466 0.00460 2.06277 A21 2.14942 -0.00077 0.00000 -0.01147 -0.01202 2.13740 A22 2.06441 0.00006 0.00000 0.00151 0.00145 2.06586 A23 1.45054 0.00086 0.00000 0.00921 0.00925 1.45979 A24 2.04712 0.00403 0.00000 0.05561 0.05579 2.10291 A25 1.52629 -0.00089 0.00000 -0.00615 -0.00622 1.52008 A26 2.10639 -0.00036 0.00000 -0.01211 -0.01316 2.09323 A27 2.10345 -0.00066 0.00000 -0.00375 -0.00407 2.09938 A28 2.01978 -0.00044 0.00000 -0.00478 -0.00543 2.01435 D1 -1.69905 -0.00227 0.00000 -0.02934 -0.02929 -1.72834 D2 1.65575 0.00305 0.00000 0.05919 0.05881 1.71456 D3 0.11333 0.00241 0.00000 0.04280 0.04268 0.15601 D4 3.10948 -0.00016 0.00000 0.00149 0.00140 3.11088 D5 3.03188 -0.00314 0.00000 -0.05038 -0.05029 2.98159 D6 -0.25516 -0.00571 0.00000 -0.09169 -0.09157 -0.34673 D7 -2.11944 -0.00071 0.00000 -0.00721 -0.00728 -2.12672 D8 -0.00634 0.00003 0.00000 -0.00667 -0.00623 -0.01257 D9 2.04914 -0.00008 0.00000 -0.00328 -0.00301 2.04612 D10 0.33791 0.00370 0.00000 0.05955 0.05961 0.39752 D11 -3.09009 0.00057 0.00000 0.00104 0.00117 -3.08892 D12 -1.58788 -0.00195 0.00000 -0.01209 -0.01204 -1.59993 D13 -2.94868 0.00115 0.00000 0.01800 0.01797 -2.93071 D14 -0.09350 -0.00199 0.00000 -0.04051 -0.04046 -0.13397 D15 1.40871 -0.00451 0.00000 -0.05364 -0.05368 1.35503 D16 -1.70920 -0.00225 0.00000 -0.03301 -0.03279 -1.74199 D17 1.70690 0.00077 0.00000 0.02293 0.02302 1.72991 D18 1.85144 0.00062 0.00000 0.01693 0.01686 1.86830 D19 -2.34846 0.00018 0.00000 0.01595 0.01580 -2.33266 D20 -2.35038 0.00024 0.00000 0.01810 0.01787 -2.33251 D21 1.84842 0.00061 0.00000 0.01954 0.01943 1.86785 D22 1.70350 0.00145 0.00000 0.02231 0.02215 1.72565 D23 -1.73422 -0.00171 0.00000 -0.02731 -0.02732 -1.76154 D24 1.35407 -0.00258 0.00000 -0.03661 -0.03652 1.31756 D25 -1.62435 -0.00009 0.00000 0.00156 0.00166 -1.62269 D26 -0.12407 -0.00155 0.00000 -0.02783 -0.02782 -0.15190 D27 -3.10250 0.00094 0.00000 0.01034 0.01036 -3.09214 D28 -2.95628 0.00174 0.00000 0.02408 0.02399 -2.93229 D29 0.34848 0.00424 0.00000 0.06225 0.06217 0.41065 D30 1.66195 0.00064 0.00000 0.00387 0.00383 1.66578 D31 -0.39287 -0.00456 0.00000 -0.06500 -0.06474 -0.45761 D32 3.10918 0.00024 0.00000 0.00297 0.00290 3.11209 D33 -1.31592 0.00311 0.00000 0.04189 0.04180 -1.27413 D34 2.91244 -0.00209 0.00000 -0.02697 -0.02677 2.88567 D35 0.13131 0.00271 0.00000 0.04100 0.04087 0.17218 Item Value Threshold Converged? Maximum Force 0.016527 0.000450 NO RMS Force 0.003209 0.000300 NO Maximum Displacement 0.106569 0.001800 NO RMS Displacement 0.031907 0.001200 NO Predicted change in Energy=-9.677252D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.425246 2.309863 -0.239016 2 1 0 -1.044572 3.181758 -0.328598 3 1 0 -0.898660 1.382223 -0.445519 4 6 0 0.947710 2.419072 -0.227403 5 1 0 1.377999 3.402889 -0.162692 6 6 0 1.785822 1.331578 -0.078882 7 1 0 1.480774 0.352669 -0.311416 8 1 0 2.848024 1.479946 -0.028288 9 6 0 1.340899 0.621096 1.800123 10 1 0 1.835254 -0.331988 1.797282 11 1 0 1.944358 1.438571 2.071817 12 6 0 -0.037371 0.681094 1.861875 13 1 0 -0.591029 -0.236203 1.762503 14 6 0 -0.729622 1.873150 1.811206 15 1 0 -0.258847 2.779192 2.136782 16 1 0 -1.803181 1.877376 1.834838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073215 0.000000 3 H 1.061735 1.809222 0.000000 4 C 1.377341 2.135678 2.128782 0.000000 5 H 2.110029 2.438294 3.057165 1.075747 0.000000 6 C 2.423119 3.390672 2.709877 1.380989 2.112740 7 H 2.732904 3.792283 2.596088 2.135705 3.055572 8 H 3.383410 4.258950 3.771110 2.129036 2.424199 9 C 3.182654 4.096207 3.261571 2.738279 3.404759 10 H 4.029360 5.015892 3.929753 3.529222 4.242626 11 H 3.422590 4.211223 3.797750 2.690929 3.028586 12 C 2.686462 3.473607 2.560755 2.890680 3.675637 13 H 3.242841 4.032476 2.754868 3.657585 4.563599 14 C 2.118201 2.527927 2.315684 2.695812 3.267789 15 H 2.427421 2.618687 3.004856 2.678588 2.890648 16 H 2.527177 2.637680 2.502671 3.480470 4.054285 6 7 8 9 10 6 C 0.000000 7 H 1.051375 0.000000 8 H 1.073706 1.794516 0.000000 9 C 2.057524 2.133123 2.520344 0.000000 10 H 2.507965 2.245220 2.764329 1.073669 0.000000 11 H 2.159187 2.659679 2.286649 1.051782 1.795036 12 C 2.741113 2.671295 3.540676 1.380956 2.130078 13 H 3.390879 2.990029 4.240187 2.113935 2.428422 14 C 3.192678 3.420999 4.042016 2.419673 3.382516 15 H 3.344462 3.861084 4.003525 2.707379 3.765629 16 H 4.103799 4.208979 5.026221 3.385954 4.256866 11 12 13 14 15 11 H 0.000000 12 C 2.131924 0.000000 13 H 3.054297 1.076032 0.000000 14 C 2.721570 1.379411 2.114462 0.000000 15 H 2.579844 2.127590 3.056638 1.071700 0.000000 16 H 3.780577 2.133051 2.437573 1.073828 1.813673 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 -0.938044 -1.242016 -0.355735 2 1 0 -1.212405 -2.211663 0.013454 3 1 0 -0.526870 -1.218285 -1.334332 4 6 0 -1.425541 -0.098472 0.237330 5 1 0 -1.965642 -0.197258 1.162405 6 6 0 -1.074323 1.170760 -0.178396 7 1 0 -0.715791 1.364180 -1.147639 8 1 0 -1.446573 2.027415 0.351148 9 6 0 0.949281 1.263630 0.181887 10 1 0 1.225428 2.157253 -0.345318 11 1 0 0.600398 1.411397 1.163055 12 6 0 1.421077 0.038485 -0.246447 13 1 0 1.942041 -0.005002 -1.186953 14 6 0 1.054985 -1.147500 0.355376 15 1 0 0.752933 -1.154473 1.383606 16 1 0 1.421870 -2.082884 -0.023514 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6135561 3.9347533 2.4207436 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 231.4095296561 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= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000328 -0.003404 0.000322 Ang= 0.39 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724521. 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) = -231.602325339 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0010 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 -0.002985401 -0.000341794 0.019434892 2 1 0.000384951 0.000490695 -0.003102915 3 1 -0.001910472 -0.003125027 -0.013978317 4 6 0.004646297 0.001411939 -0.014741262 5 1 -0.000285921 -0.000019120 0.002330080 6 6 -0.003998179 -0.001025994 0.003970934 7 1 -0.002175291 -0.009051409 -0.025989501 8 1 0.000325016 -0.000171962 -0.000459163 9 6 -0.001124457 0.003345630 -0.001753599 10 1 0.000231750 -0.000190139 0.000998997 11 1 0.004914508 0.007729018 0.024268099 12 6 0.000608750 -0.003874000 0.013979421 13 1 0.000083082 0.000315778 -0.003084200 14 6 0.003296027 0.005339193 -0.007408177 15 1 -0.001711347 -0.000561304 0.003599296 16 1 -0.000299312 -0.000271503 0.001935416 ------------------------------------------------------------------- Cartesian Forces: Max 0.025989501 RMS 0.007460266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013691671 RMS 0.002677689 Search for a saddle point. Step number 11 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07528 0.00856 0.01094 0.01418 0.01442 Eigenvalues --- 0.01556 0.01881 0.02114 0.02313 0.02851 Eigenvalues --- 0.03103 0.03195 0.04021 0.04370 0.04634 Eigenvalues --- 0.05825 0.07026 0.07518 0.08344 0.08869 Eigenvalues --- 0.10073 0.10935 0.12849 0.14597 0.15052 Eigenvalues --- 0.17733 0.18605 0.21263 0.28648 0.32555 Eigenvalues --- 0.35230 0.38297 0.38797 0.39091 0.40106 Eigenvalues --- 0.40270 0.40297 0.40442 0.40788 0.45208 Eigenvalues --- 0.48285 0.54493 Eigenvectors required to have negative eigenvalues: A4 A24 D16 A19 R11 1 -0.31820 0.26544 0.20293 0.20138 -0.19734 D2 A13 D25 D23 D13 1 0.19026 0.18765 0.18055 0.17821 -0.17472 RFO step: Lambda0=1.203757582D-05 Lambda=-1.85146533D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.464 Iteration 1 RMS(Cart)= 0.02930684 RMS(Int)= 0.00126862 Iteration 2 RMS(Cart)= 0.00132329 RMS(Int)= 0.00042449 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00042448 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02808 0.00044 0.00000 0.00079 0.00079 2.02887 R2 2.00639 0.00255 0.00000 0.01320 0.01303 2.01942 R3 2.60280 0.00290 0.00000 0.00987 0.00968 2.61248 R4 4.37601 0.00515 0.00000 0.03692 0.03699 4.41300 R5 2.03287 0.00001 0.00000 -0.00031 -0.00031 2.03255 R6 2.60969 0.00040 0.00000 -0.00272 -0.00275 2.60694 R7 1.98681 0.00225 0.00000 0.00757 0.00781 1.99463 R8 2.02901 0.00028 0.00000 0.00104 0.00104 2.03005 R9 4.08027 0.00713 0.00000 0.11091 0.11112 4.19139 R10 4.03102 0.00886 0.00000 0.12422 0.12429 4.15531 R11 5.02606 0.01369 0.00000 0.21104 0.21067 5.23674 R12 2.02894 0.00027 0.00000 0.00111 0.00111 2.03005 R13 1.98758 0.00205 0.00000 0.00855 0.00874 1.99632 R14 2.60963 -0.00026 0.00000 -0.00145 -0.00128 2.60835 R15 2.03341 -0.00003 0.00000 -0.00056 -0.00056 2.03285 R16 2.60671 0.00216 0.00000 0.01179 0.01180 2.61851 R17 2.02522 -0.00013 0.00000 0.00369 0.00369 2.02891 R18 2.02924 0.00034 0.00000 0.00133 0.00133 2.03057 A1 2.02224 0.00030 0.00000 -0.00489 -0.00629 2.01595 A2 2.10776 -0.00037 0.00000 -0.00156 -0.00286 2.10489 A3 2.11225 -0.00148 0.00000 -0.02121 -0.02331 2.08894 A4 1.15128 -0.00508 0.00000 -0.06705 -0.06770 1.08358 A5 2.06206 0.00026 0.00000 0.00151 0.00148 2.06354 A6 2.14531 -0.00070 0.00000 -0.01425 -0.01523 2.13008 A7 2.06117 0.00002 0.00000 0.00540 0.00542 2.06659 A8 2.13332 0.00035 0.00000 -0.00508 -0.00569 2.12764 A9 2.09052 -0.00051 0.00000 -0.00480 -0.00502 2.08550 A10 1.68370 -0.00116 0.00000 -0.02421 -0.02440 1.65930 A11 2.01099 -0.00048 0.00000 -0.00549 -0.00591 2.00508 A12 1.44404 -0.00076 0.00000 0.00369 0.00377 1.44781 A13 1.24816 -0.00358 0.00000 -0.06181 -0.06200 1.18615 A14 1.42577 0.00024 0.00000 0.00790 0.00799 1.43376 A15 1.68623 -0.00107 0.00000 -0.02556 -0.02568 1.66055 A16 2.01136 -0.00056 0.00000 -0.00691 -0.00731 2.00405 A17 2.09235 -0.00048 0.00000 -0.00520 -0.00542 2.08693 A18 2.12623 0.00034 0.00000 -0.00247 -0.00284 2.12339 A19 1.22607 -0.00275 0.00000 -0.05566 -0.05599 1.17008 A20 2.06277 0.00030 0.00000 0.00399 0.00389 2.06666 A21 2.13740 -0.00067 0.00000 -0.00984 -0.01041 2.12699 A22 2.06586 -0.00005 0.00000 -0.00122 -0.00132 2.06454 A23 1.45979 0.00155 0.00000 0.02216 0.02210 1.48189 A24 2.10291 0.00209 0.00000 0.03075 0.03085 2.13376 A25 1.52008 -0.00027 0.00000 0.00056 0.00066 1.52074 A26 2.09323 -0.00014 0.00000 -0.00928 -0.01028 2.08294 A27 2.09938 -0.00083 0.00000 -0.00645 -0.00665 2.09273 A28 2.01435 -0.00054 0.00000 -0.00714 -0.00765 2.00671 D1 -1.72834 -0.00245 0.00000 -0.03604 -0.03599 -1.76433 D2 1.71456 0.00319 0.00000 0.06305 0.06224 1.77681 D3 0.15601 0.00287 0.00000 0.05696 0.05676 0.21278 D4 3.11088 0.00028 0.00000 0.01129 0.01106 3.12194 D5 2.98159 -0.00294 0.00000 -0.04776 -0.04737 2.93422 D6 -0.34673 -0.00553 0.00000 -0.09343 -0.09308 -0.43980 D7 -2.12672 -0.00060 0.00000 0.00188 0.00212 -2.12460 D8 -0.01257 0.00067 0.00000 0.01159 0.01209 -0.00048 D9 2.04612 0.00039 0.00000 0.01130 0.01156 2.05768 D10 0.39752 0.00319 0.00000 0.06224 0.06235 0.45987 D11 -3.08892 0.00089 0.00000 0.00811 0.00831 -3.08062 D12 -1.59993 -0.00069 0.00000 -0.00162 -0.00133 -1.60125 D13 -2.93071 0.00063 0.00000 0.01619 0.01616 -2.91455 D14 -0.13397 -0.00168 0.00000 -0.03793 -0.03788 -0.17184 D15 1.35503 -0.00325 0.00000 -0.04767 -0.04751 1.30752 D16 -1.74199 -0.00160 0.00000 -0.03173 -0.03153 -1.77351 D17 1.72991 0.00062 0.00000 0.01998 0.02005 1.74996 D18 1.86830 0.00103 0.00000 0.02873 0.02874 1.89704 D19 -2.33266 0.00057 0.00000 0.02610 0.02597 -2.30670 D20 -2.33251 0.00055 0.00000 0.02819 0.02796 -2.30455 D21 1.86785 0.00091 0.00000 0.03043 0.03043 1.89828 D22 1.72565 0.00124 0.00000 0.02019 0.02002 1.74566 D23 -1.76154 -0.00108 0.00000 -0.02652 -0.02650 -1.78804 D24 1.31756 -0.00169 0.00000 -0.03553 -0.03541 1.28215 D25 -1.62269 0.00072 0.00000 0.00558 0.00576 -1.61692 D26 -0.15190 -0.00133 0.00000 -0.02990 -0.02991 -0.18181 D27 -3.09214 0.00108 0.00000 0.01121 0.01126 -3.08088 D28 -2.93229 0.00109 0.00000 0.01922 0.01908 -2.91321 D29 0.41065 0.00350 0.00000 0.06033 0.06025 0.47090 D30 1.66578 -0.00029 0.00000 -0.01052 -0.01051 1.65527 D31 -0.45761 -0.00366 0.00000 -0.05805 -0.05782 -0.51543 D32 3.11209 0.00048 0.00000 0.00468 0.00455 3.11664 D33 -1.27413 0.00209 0.00000 0.03008 0.03004 -1.24408 D34 2.88567 -0.00128 0.00000 -0.01745 -0.01727 2.86840 D35 0.17218 0.00286 0.00000 0.04529 0.04510 0.21728 Item Value Threshold Converged? Maximum Force 0.013692 0.000450 NO RMS Force 0.002678 0.000300 NO Maximum Displacement 0.102560 0.001800 NO RMS Displacement 0.030146 0.001200 NO Predicted change in Energy=-7.850321D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.428737 2.308140 -0.208245 2 1 0 -1.042966 3.184044 -0.298823 3 1 0 -0.894493 1.388413 -0.489569 4 6 0 0.949834 2.410548 -0.224545 5 1 0 1.388599 3.387888 -0.128798 6 6 0 1.767389 1.307843 -0.087576 7 1 0 1.450252 0.340279 -0.365688 8 1 0 2.832703 1.440815 -0.049524 9 6 0 1.352028 0.647346 1.809446 10 1 0 1.856476 -0.301069 1.817758 11 1 0 1.943159 1.466817 2.117716 12 6 0 -0.026513 0.686208 1.866781 13 1 0 -0.569904 -0.234493 1.747419 14 6 0 -0.728687 1.878156 1.787729 15 1 0 -0.273932 2.781588 2.147916 16 1 0 -1.802897 1.869763 1.812613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073634 0.000000 3 H 1.068630 1.811828 0.000000 4 C 1.382466 2.138941 2.125216 0.000000 5 H 2.115391 2.446012 3.056234 1.075582 0.000000 6 C 2.416221 3.385684 2.693271 1.379534 2.114655 7 H 2.725410 3.782540 2.571334 2.134561 3.057423 8 H 3.378526 4.256973 3.753449 2.125138 2.425451 9 C 3.162347 4.076228 3.298714 2.721720 3.356888 10 H 4.016821 5.003268 3.968115 3.513668 4.197188 11 H 3.426924 4.207787 3.854394 2.713578 3.007469 12 C 2.664241 3.458642 2.607464 2.881015 3.644715 13 H 3.210845 4.012142 2.782678 3.632421 4.525214 14 C 2.063678 2.481495 2.335258 2.673971 3.230366 15 H 2.408238 2.596134 3.046697 2.695152 2.883580 16 H 2.482812 2.600575 2.521297 3.466986 4.032297 6 7 8 9 10 6 C 0.000000 7 H 1.055510 0.000000 8 H 1.074255 1.795079 0.000000 9 C 2.051213 2.198897 2.505546 0.000000 10 H 2.495362 2.311662 2.733847 1.074257 0.000000 11 H 2.217990 2.771162 2.342838 1.056408 1.795246 12 C 2.724707 2.698967 3.523744 1.380280 2.126680 13 H 3.347976 2.979365 4.196832 2.115493 2.428312 14 C 3.173708 3.427834 4.031162 2.417589 3.381270 15 H 3.366948 3.905253 4.034550 2.704311 3.761704 16 H 4.083309 4.203248 5.014014 3.383470 4.254827 11 12 13 14 15 11 H 0.000000 12 C 2.133524 0.000000 13 H 3.057297 1.075738 0.000000 14 C 2.723390 1.385654 2.118991 0.000000 15 H 2.577796 2.128584 3.056917 1.073651 0.000000 16 H 3.779999 2.135246 2.439757 1.074531 1.811515 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 -0.905029 -1.249753 -0.333296 2 1 0 -1.171601 -2.219457 0.042609 3 1 0 -0.572758 -1.225235 -1.348660 4 6 0 -1.417740 -0.104597 0.247184 5 1 0 -1.921197 -0.195365 1.193317 6 6 0 -1.077643 1.156434 -0.196943 7 1 0 -0.770085 1.333663 -1.190975 8 1 0 -1.455935 2.018958 0.319750 9 6 0 0.931646 1.268693 0.200082 10 1 0 1.198506 2.172190 -0.316159 11 1 0 0.625557 1.404271 1.202044 12 6 0 1.415020 0.057527 -0.252244 13 1 0 1.907823 0.027853 -1.208005 14 6 0 1.045050 -1.142554 0.333388 15 1 0 0.789237 -1.162439 1.375929 16 1 0 1.422630 -2.068932 -0.058878 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6126275 3.9903056 2.4461819 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 231.8390833205 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000130 -0.002876 -0.004384 Ang= -0.60 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724566. 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) = -231.609980439 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0012 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 -0.005792506 -0.004630735 0.016388359 2 1 0.000468934 0.000568373 -0.002906405 3 1 -0.001197950 0.000871869 -0.009555565 4 6 0.005713420 0.000927715 -0.011238812 5 1 0.000047364 -0.000153423 0.001999869 6 6 -0.001712117 0.001224754 0.001153257 7 1 -0.002553303 -0.006784118 -0.019578671 8 1 0.000373853 -0.000405240 -0.000278540 9 6 -0.002188836 0.000779322 0.000633166 10 1 0.000348609 -0.000157511 0.000745127 11 1 0.002924182 0.006289498 0.018113265 12 6 0.002434129 -0.003242236 0.011196311 13 1 0.000284332 0.000107528 -0.002525466 14 6 0.002989270 0.005935481 -0.008756275 15 1 -0.001970024 -0.000999987 0.002605635 16 1 -0.000169356 -0.000331290 0.002004747 ------------------------------------------------------------------- Cartesian Forces: Max 0.019578671 RMS 0.005950404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010368774 RMS 0.002208240 Search for a saddle point. Step number 12 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07472 0.00985 0.01158 0.01412 0.01534 Eigenvalues --- 0.01588 0.01871 0.02111 0.02297 0.02815 Eigenvalues --- 0.03078 0.03181 0.03974 0.04352 0.04610 Eigenvalues --- 0.05695 0.07004 0.07391 0.08101 0.08848 Eigenvalues --- 0.09904 0.10754 0.12613 0.14466 0.14918 Eigenvalues --- 0.17573 0.18496 0.21190 0.27962 0.32400 Eigenvalues --- 0.35157 0.38215 0.38788 0.39088 0.40103 Eigenvalues --- 0.40269 0.40294 0.40441 0.40759 0.45156 Eigenvalues --- 0.48252 0.54499 Eigenvectors required to have negative eigenvalues: A4 A24 D2 D6 D16 1 -0.33648 0.27522 0.21397 -0.19312 0.19212 A19 D25 D31 D23 D13 1 0.18207 0.18025 -0.17353 0.16936 -0.16801 RFO step: Lambda0=6.690619744D-04 Lambda=-1.21682731D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.527 Iteration 1 RMS(Cart)= 0.03470184 RMS(Int)= 0.00190881 Iteration 2 RMS(Cart)= 0.00204100 RMS(Int)= 0.00034627 Iteration 3 RMS(Cart)= 0.00000255 RMS(Int)= 0.00034626 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02887 0.00044 0.00000 0.00181 0.00181 2.03069 R2 2.01942 -0.00050 0.00000 0.01269 0.01264 2.03206 R3 2.61248 0.00503 0.00000 0.00670 0.00666 2.61915 R4 4.41300 0.00232 0.00000 0.03319 0.03322 4.44622 R5 2.03255 0.00006 0.00000 -0.00002 -0.00002 2.03254 R6 2.60694 -0.00064 0.00000 0.00670 0.00671 2.61366 R7 1.99463 0.00221 0.00000 0.00792 0.00829 2.00291 R8 2.03005 0.00031 0.00000 0.00096 0.00096 2.03100 R9 4.19139 0.00559 0.00000 0.10240 0.10292 4.29431 R10 4.15531 0.00751 0.00000 0.11362 0.11390 4.26922 R11 5.23674 0.01037 0.00000 0.22286 0.22199 5.45873 R12 2.03005 0.00031 0.00000 0.00082 0.00082 2.03087 R13 1.99632 0.00168 0.00000 0.00843 0.00872 2.00504 R14 2.60835 -0.00182 0.00000 0.00406 0.00409 2.61244 R15 2.03285 0.00004 0.00000 -0.00006 -0.00006 2.03279 R16 2.61851 0.00312 0.00000 0.00222 0.00220 2.62071 R17 2.02891 -0.00080 0.00000 0.00081 0.00081 2.02972 R18 2.03057 0.00022 0.00000 0.00198 0.00198 2.03254 A1 2.01595 -0.00016 0.00000 -0.00471 -0.00559 2.01036 A2 2.10489 -0.00096 0.00000 -0.00695 -0.00761 2.09728 A3 2.08894 -0.00074 0.00000 -0.01456 -0.01537 2.07357 A4 1.08358 -0.00525 0.00000 -0.03407 -0.03462 1.04897 A5 2.06354 0.00048 0.00000 0.00140 0.00128 2.06482 A6 2.13008 -0.00051 0.00000 -0.00630 -0.00690 2.12318 A7 2.06659 -0.00041 0.00000 -0.00318 -0.00323 2.06336 A8 2.12764 -0.00028 0.00000 -0.00627 -0.00699 2.12065 A9 2.08550 0.00011 0.00000 -0.00622 -0.00659 2.07890 A10 1.65930 -0.00140 0.00000 -0.02730 -0.02777 1.63154 A11 2.00508 -0.00013 0.00000 -0.00700 -0.00742 1.99765 A12 1.44781 -0.00019 0.00000 -0.00415 -0.00404 1.44377 A13 1.18615 -0.00230 0.00000 -0.07503 -0.07565 1.11050 A14 1.43376 0.00071 0.00000 0.00530 0.00527 1.43902 A15 1.66055 -0.00072 0.00000 -0.02648 -0.02676 1.63379 A16 2.00405 -0.00009 0.00000 -0.00530 -0.00609 1.99796 A17 2.08693 0.00011 0.00000 -0.00505 -0.00544 2.08149 A18 2.12339 -0.00054 0.00000 -0.01070 -0.01111 2.11228 A19 1.17008 -0.00140 0.00000 -0.06988 -0.07066 1.09941 A20 2.06666 0.00009 0.00000 0.00108 0.00104 2.06770 A21 2.12699 -0.00046 0.00000 -0.00469 -0.00516 2.12183 A22 2.06454 -0.00003 0.00000 -0.00301 -0.00299 2.06155 A23 1.48189 0.00174 0.00000 0.03127 0.03090 1.51280 A24 2.13376 0.00183 0.00000 -0.00346 -0.00367 2.13009 A25 1.52074 -0.00052 0.00000 -0.00158 -0.00113 1.51961 A26 2.08294 -0.00015 0.00000 0.00296 0.00271 2.08565 A27 2.09273 -0.00094 0.00000 -0.00906 -0.00907 2.08366 A28 2.00671 -0.00050 0.00000 -0.00795 -0.00811 1.99860 D1 -1.76433 -0.00230 0.00000 -0.03705 -0.03727 -1.80160 D2 1.77681 0.00273 0.00000 0.03231 0.03156 1.80837 D3 0.21278 0.00254 0.00000 0.04706 0.04690 0.25968 D4 3.12194 0.00032 0.00000 0.00651 0.00614 3.12808 D5 2.93422 -0.00256 0.00000 -0.02548 -0.02508 2.90914 D6 -0.43980 -0.00479 0.00000 -0.06603 -0.06585 -0.50565 D7 -2.12460 -0.00065 0.00000 0.02975 0.03018 -2.09443 D8 -0.00048 0.00089 0.00000 0.05385 0.05390 0.05342 D9 2.05768 0.00043 0.00000 0.04214 0.04231 2.09999 D10 0.45987 0.00186 0.00000 0.06724 0.06734 0.52721 D11 -3.08062 0.00094 0.00000 0.00840 0.00863 -3.07199 D12 -1.60125 -0.00006 0.00000 -0.01188 -0.01157 -1.61283 D13 -2.91455 -0.00026 0.00000 0.02721 0.02718 -2.88737 D14 -0.17184 -0.00118 0.00000 -0.03163 -0.03153 -0.20337 D15 1.30752 -0.00218 0.00000 -0.05192 -0.05173 1.25579 D16 -1.77351 -0.00034 0.00000 -0.04394 -0.04367 -1.81719 D17 1.74996 0.00049 0.00000 0.01224 0.01233 1.76229 D18 1.89704 0.00058 0.00000 0.04426 0.04427 1.94131 D19 -2.30670 0.00081 0.00000 0.04037 0.04040 -2.26630 D20 -2.30455 0.00064 0.00000 0.03707 0.03677 -2.26777 D21 1.89828 0.00043 0.00000 0.03919 0.03919 1.93747 D22 1.74566 0.00104 0.00000 0.02019 0.02024 1.76590 D23 -1.78804 -0.00036 0.00000 -0.03807 -0.03759 -1.82563 D24 1.28215 -0.00041 0.00000 -0.04052 -0.04053 1.24162 D25 -1.61692 0.00150 0.00000 -0.00857 -0.00841 -1.62533 D26 -0.18181 -0.00083 0.00000 -0.03161 -0.03154 -0.21335 D27 -3.08088 0.00108 0.00000 0.00034 0.00058 -3.08030 D28 -2.91321 0.00069 0.00000 0.02948 0.02922 -2.88399 D29 0.47090 0.00260 0.00000 0.06143 0.06134 0.53223 D30 1.65527 0.00033 0.00000 -0.01296 -0.01307 1.64220 D31 -0.51543 -0.00288 0.00000 -0.02909 -0.02919 -0.54462 D32 3.11664 0.00089 0.00000 0.00499 0.00471 3.12135 D33 -1.24408 0.00222 0.00000 0.01841 0.01839 -1.22569 D34 2.86840 -0.00098 0.00000 0.00228 0.00228 2.87068 D35 0.21728 0.00278 0.00000 0.03636 0.03618 0.25346 Item Value Threshold Converged? Maximum Force 0.010369 0.000450 NO RMS Force 0.002208 0.000300 NO Maximum Displacement 0.104088 0.001800 NO RMS Displacement 0.036071 0.001200 NO Predicted change in Energy=-5.265732D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431495 2.321902 -0.191348 2 1 0 -1.023782 3.213571 -0.285557 3 1 0 -0.908585 1.418171 -0.525955 4 6 0 0.952021 2.398148 -0.223665 5 1 0 1.412720 3.362070 -0.099287 6 6 0 1.744231 1.272396 -0.089451 7 1 0 1.414152 0.320428 -0.418368 8 1 0 2.812465 1.385734 -0.055647 9 6 0 1.370380 0.682602 1.811155 10 1 0 1.891684 -0.256978 1.830936 11 1 0 1.937668 1.507528 2.162509 12 6 0 -0.010746 0.690460 1.870947 13 1 0 -0.535193 -0.238880 1.735196 14 6 0 -0.734905 1.869429 1.776662 15 1 0 -0.308922 2.782895 2.147834 16 1 0 -1.809382 1.832811 1.808649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074594 0.000000 3 H 1.075318 1.815082 0.000000 4 C 1.385993 2.138351 2.124522 0.000000 5 H 2.119329 2.448121 3.057654 1.075573 0.000000 6 C 2.417775 3.386520 2.692438 1.383087 2.115829 7 H 2.732005 3.785689 2.571327 2.137381 3.058333 8 H 3.379069 4.255660 3.750795 2.124727 2.422208 9 C 3.153424 4.066204 3.346166 2.694182 3.291068 10 H 4.017140 5.002418 4.025241 3.486265 4.129488 11 H 3.437555 4.204021 3.916246 2.731031 2.971635 12 C 2.663024 3.470279 2.660980 2.868888 3.611866 13 H 3.206233 4.030084 2.828081 3.605948 4.486260 14 C 2.042022 2.478490 2.352837 2.669564 3.218611 15 H 2.387324 2.572528 3.061245 2.713304 2.889472 16 H 2.477453 2.628566 2.536481 3.474947 4.044848 6 7 8 9 10 6 C 0.000000 7 H 1.059897 0.000000 8 H 1.074761 1.794916 0.000000 9 C 2.024827 2.259172 2.461494 0.000000 10 H 2.459393 2.370823 2.665621 1.074690 0.000000 11 H 2.272450 2.888634 2.387534 1.061023 1.795978 12 C 2.694765 2.721805 3.487935 1.382442 2.125672 13 H 3.287715 2.958144 4.129565 2.118043 2.428833 14 C 3.159896 3.440350 4.021835 2.417018 3.379870 15 H 3.391533 3.951978 4.068224 2.710100 3.766154 16 H 4.067557 4.199771 5.003693 3.381401 4.250365 11 12 13 14 15 11 H 0.000000 12 C 2.132822 0.000000 13 H 3.057381 1.075707 0.000000 14 C 2.724426 1.386818 2.118152 0.000000 15 H 2.583398 2.131633 3.058201 1.074082 0.000000 16 H 3.777752 2.131651 2.433280 1.075576 1.808061 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 -0.919908 -1.244582 -0.303915 2 1 0 -1.213246 -2.198895 0.093565 3 1 0 -0.648277 -1.246157 -1.344358 4 6 0 -1.411364 -0.075966 0.256249 5 1 0 -1.881131 -0.131677 1.222207 6 6 0 -1.042026 1.168670 -0.220616 7 1 0 -0.789784 1.319111 -1.239008 8 1 0 -1.396547 2.048519 0.284647 9 6 0 0.932004 1.252972 0.222132 10 1 0 1.206404 2.163579 -0.278326 11 1 0 0.681590 1.372484 1.246232 12 6 0 1.408173 0.047593 -0.258982 13 1 0 1.872770 0.030190 -1.229029 14 6 0 1.027376 -1.160737 0.305106 15 1 0 0.797959 -1.206064 1.353421 16 1 0 1.404734 -2.078787 -0.109201 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5988698 4.0386002 2.4636719 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 232.0785248761 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= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.000191 -0.003722 0.007091 Ang= 0.92 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724595. 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) = -231.615060901 A.U. after 12 cycles NFock= 12 Conv=0.39D-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 -0.002601144 -0.007702640 0.007202570 2 1 0.000260426 0.000036092 -0.001160345 3 1 -0.000116884 0.004247964 -0.005128597 4 6 0.001928076 0.001789376 -0.008602066 5 1 -0.000093473 -0.000017401 0.001554042 6 6 0.000019631 0.000900003 0.003988534 7 1 -0.002813948 -0.004809836 -0.014013059 8 1 0.000480793 -0.000275542 -0.001430154 9 6 0.000140778 0.000015372 -0.002097640 10 1 0.000358595 -0.000268910 0.001355024 11 1 0.001714280 0.004852023 0.012659806 12 6 -0.000751751 -0.001368465 0.009179906 13 1 0.000447074 -0.000005803 -0.001928474 14 6 0.002068845 0.003883226 -0.004767949 15 1 -0.001253018 -0.001348367 0.002542732 16 1 0.000211721 0.000072907 0.000645670 ------------------------------------------------------------------- Cartesian Forces: Max 0.014013059 RMS 0.004157897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007275961 RMS 0.001574397 Search for a saddle point. Step number 13 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07386 0.00925 0.01106 0.01424 0.01525 Eigenvalues --- 0.01600 0.01873 0.02096 0.02282 0.02942 Eigenvalues --- 0.03078 0.03248 0.03887 0.04303 0.04535 Eigenvalues --- 0.05526 0.06956 0.07240 0.07804 0.08834 Eigenvalues --- 0.09830 0.10557 0.12402 0.14339 0.14796 Eigenvalues --- 0.17392 0.18414 0.21157 0.27068 0.32347 Eigenvalues --- 0.35064 0.38127 0.38781 0.39084 0.40096 Eigenvalues --- 0.40267 0.40291 0.40443 0.40727 0.45114 Eigenvalues --- 0.48213 0.54480 Eigenvectors required to have negative eigenvalues: A4 A24 D2 D6 D16 1 -0.33715 0.27405 0.22024 -0.19604 0.19308 A19 D25 D31 D23 R3 1 0.18054 0.17769 -0.17314 0.16959 0.16859 RFO step: Lambda0=2.621664938D-04 Lambda=-7.41141289D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.637 Iteration 1 RMS(Cart)= 0.03497537 RMS(Int)= 0.00180556 Iteration 2 RMS(Cart)= 0.00180351 RMS(Int)= 0.00064034 Iteration 3 RMS(Cart)= 0.00000275 RMS(Int)= 0.00064034 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03069 -0.00001 0.00000 0.00181 0.00181 2.03250 R2 2.03206 -0.00422 0.00000 -0.00461 -0.00491 2.02715 R3 2.61915 0.00178 0.00000 0.00133 0.00120 2.62034 R4 4.44622 0.00265 0.00000 0.04663 0.04693 4.49315 R5 2.03254 0.00012 0.00000 0.00002 0.00002 2.03256 R6 2.61366 0.00002 0.00000 0.00926 0.00930 2.62296 R7 2.00291 0.00212 0.00000 0.01395 0.01454 2.01745 R8 2.03100 0.00040 0.00000 0.00057 0.00057 2.03158 R9 4.29431 0.00391 0.00000 0.09106 0.09143 4.38573 R10 4.26922 0.00497 0.00000 0.11177 0.11239 4.38161 R11 5.45873 0.00728 0.00000 0.21875 0.21746 5.67619 R12 2.03087 0.00043 0.00000 0.00118 0.00118 2.03204 R13 2.00504 0.00160 0.00000 0.00921 0.00977 2.01481 R14 2.61244 0.00028 0.00000 0.01136 0.01149 2.62392 R15 2.03279 0.00003 0.00000 -0.00022 -0.00022 2.03257 R16 2.62071 0.00122 0.00000 -0.00115 -0.00120 2.61950 R17 2.02972 -0.00076 0.00000 -0.00096 -0.00096 2.02876 R18 2.03254 -0.00019 0.00000 0.00026 0.00026 2.03280 A1 2.01036 -0.00119 0.00000 -0.01060 -0.01069 1.99967 A2 2.09728 -0.00133 0.00000 -0.01067 -0.01062 2.08666 A3 2.07357 0.00146 0.00000 0.00063 -0.00036 2.07322 A4 1.04897 -0.00230 0.00000 -0.02543 -0.02512 1.02384 A5 2.06482 0.00046 0.00000 0.00383 0.00360 2.06842 A6 2.12318 -0.00086 0.00000 -0.01922 -0.02028 2.10290 A7 2.06336 0.00000 0.00000 0.00256 0.00239 2.06575 A8 2.12065 -0.00137 0.00000 -0.04050 -0.04195 2.07870 A9 2.07890 0.00037 0.00000 0.00196 0.00081 2.07971 A10 1.63154 -0.00007 0.00000 -0.01587 -0.01527 1.61627 A11 1.99765 0.00034 0.00000 -0.00011 -0.00208 1.99557 A12 1.44377 0.00039 0.00000 0.02415 0.02369 1.46745 A13 1.11050 -0.00132 0.00000 -0.07578 -0.07721 1.03330 A14 1.43902 0.00076 0.00000 0.02912 0.02901 1.46804 A15 1.63379 -0.00017 0.00000 -0.02783 -0.02740 1.60639 A16 1.99796 0.00025 0.00000 -0.00440 -0.00597 1.99199 A17 2.08149 0.00020 0.00000 -0.00483 -0.00548 2.07602 A18 2.11228 -0.00107 0.00000 -0.02373 -0.02458 2.08770 A19 1.09941 -0.00084 0.00000 -0.06648 -0.06802 1.03140 A20 2.06770 -0.00005 0.00000 -0.00345 -0.00349 2.06421 A21 2.12183 -0.00099 0.00000 -0.01609 -0.01696 2.10487 A22 2.06155 0.00065 0.00000 0.00748 0.00714 2.06869 A23 1.51280 0.00090 0.00000 0.03403 0.03358 1.54637 A24 2.13009 0.00178 0.00000 0.01054 0.01098 2.14106 A25 1.51961 -0.00043 0.00000 -0.00725 -0.00724 1.51237 A26 2.08565 -0.00061 0.00000 -0.01407 -0.01463 2.07102 A27 2.08366 -0.00027 0.00000 0.00051 0.00059 2.08425 A28 1.99860 -0.00030 0.00000 -0.00527 -0.00548 1.99312 D1 -1.80160 -0.00079 0.00000 -0.01270 -0.01292 -1.81452 D2 1.80837 0.00186 0.00000 0.03448 0.03403 1.84240 D3 0.25968 0.00126 0.00000 0.02692 0.02688 0.28656 D4 3.12808 -0.00039 0.00000 -0.02649 -0.02667 3.10140 D5 2.90914 -0.00143 0.00000 -0.02242 -0.02227 2.88687 D6 -0.50565 -0.00308 0.00000 -0.07583 -0.07582 -0.58148 D7 -2.09443 -0.00036 0.00000 0.02726 0.02769 -2.06673 D8 0.05342 0.00014 0.00000 0.03769 0.03815 0.09158 D9 2.09999 -0.00005 0.00000 0.02919 0.02944 2.12943 D10 0.52721 0.00149 0.00000 0.08093 0.08061 0.60782 D11 -3.07199 -0.00008 0.00000 -0.01588 -0.01535 -3.08734 D12 -1.61283 0.00032 0.00000 0.00297 0.00329 -1.60954 D13 -2.88737 -0.00009 0.00000 0.02777 0.02733 -2.86004 D14 -0.20337 -0.00166 0.00000 -0.06905 -0.06864 -0.27201 D15 1.25579 -0.00126 0.00000 -0.05020 -0.05000 1.20579 D16 -1.81719 -0.00073 0.00000 -0.05686 -0.05497 -1.87215 D17 1.76229 0.00074 0.00000 0.03465 0.03523 1.79752 D18 1.94131 0.00027 0.00000 0.05449 0.05569 1.99700 D19 -2.26630 0.00065 0.00000 0.05823 0.05800 -2.20830 D20 -2.26777 0.00066 0.00000 0.06273 0.06213 -2.20564 D21 1.93747 0.00044 0.00000 0.06440 0.06496 2.00243 D22 1.76590 0.00092 0.00000 0.03266 0.03284 1.79875 D23 -1.82563 -0.00044 0.00000 -0.04438 -0.04339 -1.86902 D24 1.24162 -0.00050 0.00000 -0.03971 -0.03913 1.20249 D25 -1.62533 0.00103 0.00000 0.00952 0.01004 -1.61529 D26 -0.21335 -0.00128 0.00000 -0.05761 -0.05720 -0.27055 D27 -3.08030 0.00025 0.00000 -0.00838 -0.00803 -3.08833 D28 -2.88399 0.00016 0.00000 0.02325 0.02313 -2.86087 D29 0.53223 0.00169 0.00000 0.07248 0.07230 0.60454 D30 1.64220 -0.00015 0.00000 -0.02582 -0.02571 1.61649 D31 -0.54462 -0.00266 0.00000 -0.05597 -0.05578 -0.60040 D32 3.12135 -0.00011 0.00000 -0.01481 -0.01498 3.10637 D33 -1.22569 0.00148 0.00000 0.02488 0.02521 -1.20048 D34 2.87068 -0.00103 0.00000 -0.00528 -0.00486 2.86582 D35 0.25346 0.00152 0.00000 0.03589 0.03594 0.28940 Item Value Threshold Converged? Maximum Force 0.007276 0.000450 NO RMS Force 0.001574 0.000300 NO Maximum Displacement 0.111029 0.001800 NO RMS Displacement 0.036098 0.001200 NO Predicted change in Energy=-3.673729D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.426010 2.326435 -0.188217 2 1 0 -1.003273 3.230162 -0.271001 3 1 0 -0.914264 1.449070 -0.565796 4 6 0 0.958276 2.392376 -0.234444 5 1 0 1.432173 3.346057 -0.083464 6 6 0 1.723449 1.244427 -0.081820 7 1 0 1.357295 0.320667 -0.472138 8 1 0 2.795284 1.326980 -0.070853 9 6 0 1.384993 0.716388 1.812323 10 1 0 1.927093 -0.211322 1.854497 11 1 0 1.916561 1.550386 2.210635 12 6 0 -0.001390 0.688501 1.884114 13 1 0 -0.500943 -0.250713 1.725320 14 6 0 -0.737531 1.857492 1.769860 15 1 0 -0.327514 2.765384 2.170080 16 1 0 -1.811888 1.809997 1.795514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075550 0.000000 3 H 1.072719 1.807517 0.000000 4 C 1.386627 2.133283 2.122740 0.000000 5 H 2.122133 2.445403 3.055646 1.075584 0.000000 6 C 2.408783 3.378453 2.689543 1.388010 2.121719 7 H 2.698869 3.752053 2.538119 2.123133 3.051173 8 H 3.374821 4.253374 3.744412 2.129889 2.436165 9 C 3.142316 4.045135 3.388046 2.679605 3.242128 10 H 4.018704 4.994857 4.085098 3.475849 4.081125 11 H 3.441567 4.183969 3.966410 2.757838 2.953296 12 C 2.675385 3.479703 2.722841 2.883130 3.604036 13 H 3.210752 4.044024 2.882587 3.599433 4.466026 14 C 2.037405 2.473855 2.377674 2.679384 3.218424 15 H 2.400821 2.575179 3.092244 2.752113 2.917558 16 H 2.474380 2.634618 2.551819 3.483347 4.051416 6 7 8 9 10 6 C 0.000000 7 H 1.067591 0.000000 8 H 1.075065 1.800418 0.000000 9 C 1.995284 2.318648 2.430657 0.000000 10 H 2.431049 2.453755 2.612871 1.075312 0.000000 11 H 2.320831 3.003708 2.455046 1.066194 1.797376 12 C 2.673765 2.744677 3.471445 1.388521 2.128287 13 H 3.232510 2.933999 4.071911 2.121228 2.431788 14 C 3.140222 3.431718 4.018762 2.410194 3.374519 15 H 3.404529 3.974487 4.103980 2.694264 3.747483 16 H 4.042631 4.171819 4.994263 3.378804 4.250787 11 12 13 14 15 11 H 0.000000 12 C 2.127909 0.000000 13 H 3.053491 1.075588 0.000000 14 C 2.707915 1.386181 2.121906 0.000000 15 H 2.552203 2.121693 3.053642 1.073573 0.000000 16 H 3.760460 2.131551 2.443364 1.075712 1.804559 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 -0.979437 -1.202309 -0.281401 2 1 0 -1.309525 -2.133516 0.143693 3 1 0 -0.766720 -1.242102 -1.332065 4 6 0 -1.418984 -0.006560 0.266064 5 1 0 -1.854904 -0.021566 1.249237 6 6 0 -0.967994 1.206033 -0.236725 7 1 0 -0.777454 1.295527 -1.283356 8 1 0 -1.283134 2.118778 0.235871 9 6 0 0.969973 1.206859 0.238079 10 1 0 1.286036 2.116712 -0.240007 11 1 0 0.783126 1.305690 1.283110 12 6 0 1.414302 -0.007525 -0.267722 13 1 0 1.843828 -0.022179 -1.253716 14 6 0 0.978426 -1.202914 0.282328 15 1 0 0.791823 -1.245893 1.338685 16 1 0 1.309208 -2.132954 -0.145184 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6129094 4.0423257 2.4744710 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 232.1525090210 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999746 0.000899 -0.003826 0.022178 Ang= 2.58 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724581. 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) = -231.618448061 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0014 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 0.001976005 -0.000406591 -0.000138459 2 1 -0.000023146 -0.000206767 -0.000315023 3 1 -0.000996942 0.000790363 -0.001972936 4 6 -0.002861700 0.002845188 -0.001822304 5 1 -0.000322378 0.000107244 0.000978950 6 6 0.000355371 -0.003806909 0.003620017 7 1 -0.000141149 -0.002727037 -0.006573251 8 1 0.000501475 -0.000169369 -0.001634476 9 6 0.002480039 0.000132645 -0.004464884 10 1 0.000332660 -0.000225380 0.001444096 11 1 0.001519614 0.003193846 0.007022741 12 6 -0.003048426 0.000805478 0.002806718 13 1 -0.000148856 0.000152804 -0.001199259 14 6 0.001073956 -0.000988822 0.002550496 15 1 -0.000759188 0.000547188 -0.000114966 16 1 0.000062666 -0.000043880 -0.000187461 ------------------------------------------------------------------- Cartesian Forces: Max 0.007022741 RMS 0.002192835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004045958 RMS 0.000957873 Search for a saddle point. Step number 14 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07589 0.01003 0.01285 0.01383 0.01521 Eigenvalues --- 0.01778 0.01831 0.02242 0.02463 0.02912 Eigenvalues --- 0.03079 0.03218 0.03783 0.04262 0.04468 Eigenvalues --- 0.05341 0.06807 0.07082 0.07470 0.08812 Eigenvalues --- 0.09707 0.10378 0.12242 0.14125 0.14574 Eigenvalues --- 0.17214 0.18335 0.20987 0.26162 0.32158 Eigenvalues --- 0.35016 0.37969 0.38774 0.39080 0.40089 Eigenvalues --- 0.40265 0.40288 0.40441 0.40687 0.45089 Eigenvalues --- 0.48175 0.54491 Eigenvectors required to have negative eigenvalues: A4 A24 D2 A19 D16 1 -0.31721 0.26421 0.20939 0.20584 0.20294 A13 D23 D13 D25 R11 1 0.19233 0.17894 -0.17052 0.16882 -0.16614 RFO step: Lambda0=2.199823483D-04 Lambda=-1.89372354D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03755290 RMS(Int)= 0.00127148 Iteration 2 RMS(Cart)= 0.00145641 RMS(Int)= 0.00053396 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00053396 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03250 -0.00014 0.00000 0.00134 0.00134 2.03384 R2 2.02715 -0.00038 0.00000 -0.00771 -0.00738 2.01976 R3 2.62034 -0.00114 0.00000 0.01640 0.01712 2.63746 R4 4.49315 0.00199 0.00000 0.05722 0.05711 4.55026 R5 2.03256 0.00009 0.00000 0.00036 0.00036 2.03292 R6 2.62296 0.00398 0.00000 0.00422 0.00467 2.62763 R7 2.01745 0.00058 0.00000 0.00669 0.00654 2.02400 R8 2.03158 0.00047 0.00000 0.00333 0.00333 2.03490 R9 4.38573 0.00136 0.00000 0.11323 0.11328 4.49901 R10 4.38161 0.00119 0.00000 0.08581 0.08573 4.46734 R11 5.67619 0.00405 0.00000 0.14575 0.14587 5.82205 R12 2.03204 0.00042 0.00000 0.00214 0.00214 2.03418 R13 2.01481 0.00147 0.00000 0.01661 0.01638 2.03119 R14 2.62392 0.00306 0.00000 -0.00706 -0.00779 2.61614 R15 2.03257 0.00011 0.00000 0.00083 0.00083 2.03340 R16 2.61950 -0.00066 0.00000 0.00904 0.00862 2.62812 R17 2.02876 0.00013 0.00000 0.00204 0.00204 2.03079 R18 2.03280 -0.00007 0.00000 0.00124 0.00124 2.03404 A1 1.99967 -0.00042 0.00000 -0.03214 -0.03285 1.96682 A2 2.08666 0.00004 0.00000 -0.02680 -0.02807 2.05859 A3 2.07322 0.00034 0.00000 0.01820 0.01678 2.09000 A4 1.02384 0.00008 0.00000 -0.08306 -0.08195 0.94190 A5 2.06842 -0.00046 0.00000 -0.01388 -0.01430 2.05412 A6 2.10290 0.00054 0.00000 0.01493 0.01589 2.11879 A7 2.06575 -0.00012 0.00000 -0.00700 -0.00750 2.05825 A8 2.07870 -0.00016 0.00000 0.01507 0.01436 2.09306 A9 2.07971 -0.00003 0.00000 -0.00776 -0.00753 2.07218 A10 1.61627 -0.00055 0.00000 -0.04645 -0.04579 1.57048 A11 1.99557 -0.00052 0.00000 -0.02815 -0.02843 1.96714 A12 1.46745 0.00018 0.00000 0.06267 0.06238 1.52983 A13 1.03330 -0.00152 0.00000 -0.02466 -0.02493 1.00837 A14 1.46804 -0.00004 0.00000 0.02270 0.02229 1.49033 A15 1.60639 0.00023 0.00000 0.00309 0.00355 1.60994 A16 1.99199 -0.00018 0.00000 0.00145 0.00088 1.99287 A17 2.07602 0.00035 0.00000 0.00291 0.00256 2.07857 A18 2.08770 -0.00090 0.00000 -0.03540 -0.03662 2.05108 A19 1.03140 -0.00157 0.00000 -0.03652 -0.03669 0.99471 A20 2.06421 -0.00006 0.00000 0.00301 0.00328 2.06749 A21 2.10487 0.00014 0.00000 -0.00614 -0.00714 2.09772 A22 2.06869 -0.00018 0.00000 -0.00449 -0.00411 2.06458 A23 1.54637 0.00026 0.00000 0.02185 0.02160 1.56797 A24 2.14106 -0.00039 0.00000 0.02207 0.02144 2.16250 A25 1.51237 -0.00013 0.00000 -0.03746 -0.03735 1.47502 A26 2.07102 0.00039 0.00000 0.01167 0.01119 2.08221 A27 2.08425 0.00006 0.00000 -0.01058 -0.01054 2.07371 A28 1.99312 -0.00032 0.00000 -0.00796 -0.00774 1.98538 D1 -1.81452 -0.00035 0.00000 -0.03272 -0.03159 -1.84611 D2 1.84240 -0.00030 0.00000 0.05388 0.05535 1.89775 D3 0.28656 0.00015 0.00000 0.04010 0.04008 0.32665 D4 3.10140 -0.00003 0.00000 0.01825 0.01882 3.12022 D5 2.88687 -0.00003 0.00000 -0.05151 -0.05176 2.83511 D6 -0.58148 -0.00022 0.00000 -0.07337 -0.07303 -0.65451 D7 -2.06673 0.00042 0.00000 0.02853 0.02803 -2.03871 D8 0.09158 0.00096 0.00000 0.06841 0.06880 0.16038 D9 2.12943 0.00038 0.00000 0.03862 0.03849 2.16792 D10 0.60782 0.00079 0.00000 0.00269 0.00222 0.61004 D11 -3.08734 -0.00077 0.00000 -0.04689 -0.04760 -3.13494 D12 -1.60954 -0.00088 0.00000 -0.00091 -0.00149 -1.61103 D13 -2.86004 0.00054 0.00000 -0.02040 -0.02033 -2.88037 D14 -0.27201 -0.00102 0.00000 -0.06998 -0.07015 -0.34216 D15 1.20579 -0.00112 0.00000 -0.02400 -0.02404 1.18175 D16 -1.87215 -0.00043 0.00000 0.02718 0.02645 -1.84570 D17 1.79752 0.00091 0.00000 0.06907 0.06810 1.86562 D18 1.99700 0.00007 0.00000 0.00434 0.00473 2.00174 D19 -2.20830 0.00010 0.00000 0.00053 -0.00049 -2.20879 D20 -2.20564 -0.00007 0.00000 -0.01418 -0.01414 -2.21979 D21 2.00243 -0.00040 0.00000 -0.01643 -0.01623 1.98620 D22 1.79875 0.00059 0.00000 0.04571 0.04598 1.84473 D23 -1.86902 -0.00066 0.00000 -0.01137 -0.01058 -1.87960 D24 1.20249 -0.00112 0.00000 -0.03576 -0.03588 1.16661 D25 -1.61529 -0.00075 0.00000 -0.00865 -0.00873 -1.62403 D26 -0.27055 -0.00120 0.00000 -0.06336 -0.06331 -0.33386 D27 -3.08833 -0.00082 0.00000 -0.03625 -0.03617 -3.12450 D28 -2.86087 0.00030 0.00000 -0.00234 -0.00259 -2.86346 D29 0.60454 0.00068 0.00000 0.02477 0.02455 0.62909 D30 1.61649 -0.00037 0.00000 0.02222 0.02233 1.63883 D31 -0.60040 -0.00022 0.00000 -0.02331 -0.02351 -0.62391 D32 3.10637 -0.00037 0.00000 -0.00771 -0.00767 3.09869 D33 -1.20048 -0.00001 0.00000 0.04804 0.04809 -1.15239 D34 2.86582 0.00013 0.00000 0.00251 0.00225 2.86807 D35 0.28940 -0.00002 0.00000 0.01810 0.01808 0.30748 Item Value Threshold Converged? Maximum Force 0.004046 0.000450 NO RMS Force 0.000958 0.000300 NO Maximum Displacement 0.132755 0.001800 NO RMS Displacement 0.037691 0.001200 NO Predicted change in Energy=-9.448098D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.445845 2.298328 -0.158086 2 1 0 -0.998385 3.218838 -0.233548 3 1 0 -0.955665 1.473410 -0.607479 4 6 0 0.947127 2.365090 -0.213857 5 1 0 1.410166 3.316715 -0.020722 6 6 0 1.732295 1.223343 -0.098243 7 1 0 1.388630 0.294926 -0.507007 8 1 0 2.803426 1.325288 -0.141104 9 6 0 1.391059 0.724815 1.817589 10 1 0 1.936601 -0.199486 1.899956 11 1 0 1.891197 1.571483 2.251571 12 6 0 0.008283 0.698098 1.879065 13 1 0 -0.495250 -0.234752 1.694456 14 6 0 -0.720202 1.876241 1.754774 15 1 0 -0.325830 2.784910 2.171505 16 1 0 -1.795296 1.825041 1.765741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076260 0.000000 3 H 1.068812 1.785545 0.000000 4 C 1.395685 2.124686 2.137907 0.000000 5 H 2.121498 2.419915 3.056012 1.075777 0.000000 6 C 2.429705 3.384808 2.747178 1.390483 2.119430 7 H 2.738733 3.784426 2.625764 2.136923 3.060743 8 H 3.391881 4.248276 3.790807 2.128927 2.433403 9 C 3.123051 4.017058 3.456655 2.648462 3.177687 10 H 4.018788 4.985070 4.177441 3.467609 4.041015 11 H 3.434606 4.152021 4.035891 2.756704 2.905261 12 C 2.630010 3.439571 2.777266 2.835598 3.525850 13 H 3.138605 3.987183 2.903223 3.532886 4.380109 14 C 1.977994 2.415238 2.407894 2.625731 3.125030 15 H 2.382889 2.534739 3.136794 2.736169 2.846464 16 H 2.397109 2.564156 2.541810 3.425105 3.961253 6 7 8 9 10 6 C 0.000000 7 H 1.071052 0.000000 8 H 1.076825 1.788066 0.000000 9 C 2.008827 2.364013 2.488338 0.000000 10 H 2.461500 2.517575 2.691142 1.076444 0.000000 11 H 2.380773 3.080897 2.572483 1.074861 1.806108 12 C 2.675416 2.785901 3.505321 1.384400 2.127088 13 H 3.209637 2.945505 4.084638 2.119927 2.440773 14 C 3.142402 3.473238 4.039042 2.405650 3.374659 15 H 3.438914 4.039037 4.155827 2.704987 3.754857 16 H 4.034895 4.200478 5.003404 3.371356 4.247797 11 12 13 14 15 11 H 0.000000 12 C 2.108775 0.000000 13 H 3.044338 1.076027 0.000000 14 C 2.675648 1.390741 2.123802 0.000000 15 H 2.528641 2.133527 3.061803 1.074650 0.000000 16 H 3.727003 2.129727 2.436790 1.076368 1.801478 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 -0.734938 -1.345946 -0.279111 2 1 0 -0.911140 -2.305515 0.175328 3 1 0 -0.608425 -1.408486 -1.338565 4 6 0 -1.365101 -0.232461 0.278548 5 1 0 -1.734339 -0.318967 1.285264 6 6 0 -1.168104 1.044436 -0.235425 7 1 0 -1.036500 1.181684 -1.289463 8 1 0 -1.671039 1.873859 0.232193 9 6 0 0.760780 1.346552 0.237350 10 1 0 0.946973 2.303470 -0.219128 11 1 0 0.617292 1.386934 1.301825 12 6 0 1.377097 0.221296 -0.282761 13 1 0 1.762931 0.265621 -1.286256 14 6 0 1.136831 -1.029203 0.276421 15 1 0 0.998754 -1.112493 1.338904 16 1 0 1.596102 -1.894151 -0.170237 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5721872 4.1316711 2.5051494 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 232.6211409264 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996597 -0.000574 -0.005829 -0.082221 Ang= -9.46 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.618244141 A.U. after 14 cycles NFock= 14 Conv=0.13D-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 0.005354699 0.008215258 0.003929256 2 1 0.000146932 0.000911735 -0.000181020 3 1 -0.000479560 -0.005672703 0.000678495 4 6 0.002990310 -0.002674951 -0.007407386 5 1 0.000212816 -0.000000820 -0.000328828 6 6 -0.002947080 0.005765525 -0.004608201 7 1 -0.002983042 -0.000906351 -0.002138416 8 1 -0.000233154 0.000669226 0.003818125 9 6 0.000841576 0.000535594 0.008619563 10 1 0.000395091 0.000687746 -0.001239306 11 1 0.002207850 -0.001125701 -0.000676572 12 6 -0.000105208 -0.005332178 0.003605697 13 1 -0.000276957 0.000428715 -0.000093203 14 6 -0.005374462 -0.000793449 -0.006627787 15 1 0.000305681 -0.000500958 -0.000092035 16 1 -0.000055491 -0.000206688 0.002741617 ------------------------------------------------------------------- Cartesian Forces: Max 0.008619563 RMS 0.003279165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007944158 RMS 0.002339610 Search for a saddle point. Step number 15 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07455 -0.00143 0.01198 0.01468 0.01558 Eigenvalues --- 0.01654 0.01889 0.02218 0.02541 0.02882 Eigenvalues --- 0.03051 0.03196 0.03785 0.04308 0.04443 Eigenvalues --- 0.05785 0.06697 0.07260 0.08781 0.09338 Eigenvalues --- 0.09606 0.10283 0.12081 0.14052 0.14466 Eigenvalues --- 0.17097 0.18316 0.21230 0.25730 0.32190 Eigenvalues --- 0.34875 0.38315 0.38784 0.39077 0.40100 Eigenvalues --- 0.40264 0.40286 0.40440 0.40960 0.45171 Eigenvalues --- 0.48152 0.54479 Eigenvectors required to have negative eigenvalues: A4 A24 A19 D2 A13 1 -0.28643 0.26043 0.21862 0.21589 0.20325 D16 D23 D25 R11 D13 1 0.19601 0.18116 0.17727 -0.17495 -0.16990 RFO step: Lambda0=2.093995627D-05 Lambda=-6.30775075D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.377 Iteration 1 RMS(Cart)= 0.05565952 RMS(Int)= 0.00138641 Iteration 2 RMS(Cart)= 0.00183392 RMS(Int)= 0.00048790 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00048789 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03384 0.00072 0.00000 0.00170 0.00170 2.03554 R2 2.01976 0.00794 0.00000 0.01693 0.01640 2.03617 R3 2.63746 -0.00183 0.00000 -0.00430 -0.00465 2.63281 R4 4.55026 -0.00088 0.00000 -0.05008 -0.04973 4.50053 R5 2.03292 0.00003 0.00000 0.00064 0.00064 2.03357 R6 2.62763 -0.00425 0.00000 -0.00783 -0.00781 2.61982 R7 2.02400 0.00278 0.00000 0.01672 0.01731 2.04131 R8 2.03490 -0.00032 0.00000 0.00053 0.00053 2.03544 R9 4.49901 0.00377 0.00000 0.14972 0.14983 4.64884 R10 4.46734 0.00269 0.00000 0.13550 0.13539 4.60272 R11 5.82205 -0.00082 0.00000 0.16436 0.16400 5.98606 R12 2.03418 -0.00049 0.00000 0.00148 0.00148 2.03567 R13 2.03119 0.00041 0.00000 0.00733 0.00750 2.03869 R14 2.61614 0.00251 0.00000 0.01104 0.01142 2.62756 R15 2.03340 -0.00023 0.00000 -0.00071 -0.00071 2.03268 R16 2.62812 0.00248 0.00000 0.01344 0.01344 2.64156 R17 2.03079 -0.00035 0.00000 0.00535 0.00535 2.03615 R18 2.03404 0.00009 0.00000 -0.00007 -0.00007 2.03397 A1 1.96682 0.00203 0.00000 -0.00815 -0.00872 1.95810 A2 2.05859 0.00058 0.00000 -0.00052 -0.00081 2.05778 A3 2.09000 -0.00289 0.00000 -0.02666 -0.02771 2.06229 A4 0.94190 0.00744 0.00000 0.01713 0.01671 0.95861 A5 2.05412 0.00052 0.00000 -0.00538 -0.00544 2.04868 A6 2.11879 -0.00226 0.00000 -0.02040 -0.02145 2.09734 A7 2.05825 0.00122 0.00000 0.01183 0.01177 2.07002 A8 2.09306 0.00060 0.00000 -0.02547 -0.02527 2.06780 A9 2.07218 -0.00153 0.00000 -0.00819 -0.00862 2.06356 A10 1.57048 0.00463 0.00000 -0.00637 -0.00641 1.56407 A11 1.96714 0.00120 0.00000 0.00682 0.00591 1.97304 A12 1.52983 -0.00090 0.00000 0.04998 0.04997 1.57981 A13 1.00837 0.00413 0.00000 -0.00511 -0.00561 1.00276 A14 1.49033 0.00111 0.00000 0.05363 0.05371 1.54404 A15 1.60994 -0.00283 0.00000 -0.06349 -0.06338 1.54656 A16 1.99287 -0.00165 0.00000 -0.02446 -0.02485 1.96803 A17 2.07857 -0.00209 0.00000 -0.01765 -0.01728 2.06129 A18 2.05108 0.00581 0.00000 0.03266 0.03300 2.08408 A19 0.99471 0.00353 0.00000 -0.01185 -0.01260 0.98210 A20 2.06749 0.00022 0.00000 -0.00828 -0.00864 2.05885 A21 2.09772 -0.00034 0.00000 -0.00346 -0.00407 2.09365 A22 2.06458 -0.00030 0.00000 -0.00673 -0.00747 2.05711 A23 1.56797 0.00128 0.00000 0.05590 0.05542 1.62339 A24 2.16250 -0.00212 0.00000 -0.00106 -0.00027 2.16223 A25 1.47502 0.00302 0.00000 0.00145 0.00161 1.47663 A26 2.08221 -0.00124 0.00000 -0.02876 -0.02950 2.05271 A27 2.07371 0.00016 0.00000 -0.00264 -0.00303 2.07068 A28 1.98538 0.00004 0.00000 -0.00022 -0.00081 1.98457 D1 -1.84611 -0.00019 0.00000 -0.00896 -0.00922 -1.85533 D2 1.89775 -0.00006 0.00000 0.04708 0.04586 1.94361 D3 0.32665 0.00119 0.00000 0.03655 0.03630 0.36294 D4 3.12022 -0.00020 0.00000 -0.00604 -0.00629 3.11393 D5 2.83511 0.00144 0.00000 -0.02557 -0.02531 2.80980 D6 -0.65451 0.00005 0.00000 -0.06817 -0.06790 -0.72241 D7 -2.03871 0.00116 0.00000 0.04196 0.04267 -1.99604 D8 0.16038 -0.00041 0.00000 0.05041 0.05095 0.21133 D9 2.16792 0.00131 0.00000 0.05093 0.05102 2.21894 D10 0.61004 0.00142 0.00000 0.02195 0.02213 0.63217 D11 -3.13494 0.00230 0.00000 -0.02415 -0.02337 3.12487 D12 -1.61103 0.00386 0.00000 0.02958 0.03013 -1.58090 D13 -2.88037 -0.00010 0.00000 -0.02406 -0.02437 -2.90474 D14 -0.34216 0.00077 0.00000 -0.07016 -0.06987 -0.41203 D15 1.18175 0.00233 0.00000 -0.01643 -0.01637 1.16538 D16 -1.84570 -0.00312 0.00000 -0.01091 -0.00983 -1.85554 D17 1.86562 -0.00307 0.00000 0.03664 0.03743 1.90305 D18 2.00174 0.00204 0.00000 0.04309 0.04336 2.04510 D19 -2.20879 0.00031 0.00000 0.03405 0.03423 -2.17456 D20 -2.21979 0.00161 0.00000 0.06448 0.06376 -2.15602 D21 1.98620 0.00351 0.00000 0.07770 0.07858 2.06479 D22 1.84473 -0.00119 0.00000 0.02987 0.02982 1.87454 D23 -1.87960 0.00135 0.00000 0.00787 0.00823 -1.87137 D24 1.16661 0.00042 0.00000 -0.04006 -0.03909 1.12752 D25 -1.62403 0.00182 0.00000 0.01987 0.02092 -1.60311 D26 -0.33386 0.00072 0.00000 -0.06620 -0.06612 -0.39997 D27 -3.12450 0.00212 0.00000 -0.00627 -0.00611 -3.13060 D28 -2.86346 -0.00228 0.00000 -0.04195 -0.04210 -2.90555 D29 0.62909 -0.00088 0.00000 0.01797 0.01791 0.64701 D30 1.63883 -0.00374 0.00000 -0.02841 -0.02817 1.61066 D31 -0.62391 -0.00148 0.00000 -0.05444 -0.05388 -0.67779 D32 3.09869 0.00042 0.00000 0.00438 0.00414 3.10283 D33 -1.15239 -0.00245 0.00000 0.03173 0.03201 -1.12037 D34 2.86807 -0.00019 0.00000 0.00569 0.00630 2.87437 D35 0.30748 0.00171 0.00000 0.06452 0.06432 0.37180 Item Value Threshold Converged? Maximum Force 0.007944 0.000450 NO RMS Force 0.002340 0.000300 NO Maximum Displacement 0.168081 0.001800 NO RMS Displacement 0.055881 0.001200 NO Predicted change in Energy=-2.516938D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.418446 2.337273 -0.139792 2 1 0 -0.955662 3.267805 -0.215818 3 1 0 -0.943292 1.524439 -0.613954 4 6 0 0.970061 2.375350 -0.247817 5 1 0 1.455558 3.316876 -0.058478 6 6 0 1.710715 1.209973 -0.124148 7 1 0 1.300002 0.293929 -0.522943 8 1 0 2.780896 1.272881 -0.228629 9 6 0 1.402431 0.752759 1.866911 10 1 0 1.960877 -0.160300 1.988900 11 1 0 1.901320 1.607631 2.296068 12 6 0 0.014345 0.681711 1.905701 13 1 0 -0.448905 -0.262271 1.679163 14 6 0 -0.748870 1.840821 1.738493 15 1 0 -0.386854 2.747269 2.194854 16 1 0 -1.821863 1.756140 1.736099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077159 0.000000 3 H 1.077494 1.788293 0.000000 4 C 1.393223 2.122713 2.125799 0.000000 5 H 2.116157 2.416846 3.045630 1.076117 0.000000 6 C 2.409228 3.369369 2.717085 1.386350 2.123313 7 H 2.697244 3.745169 2.560235 2.125292 3.062374 8 H 3.372923 4.235771 3.752510 2.120125 2.442005 9 C 3.138970 4.027880 3.500371 2.700337 3.206968 10 H 4.053441 5.011875 4.248223 3.523371 4.066677 11 H 3.441962 4.150674 4.070254 2.815668 2.943486 12 C 2.666877 3.482763 2.824167 2.901628 3.588758 13 H 3.172878 4.038465 2.948752 3.561427 4.410971 14 C 1.970686 2.428658 2.381577 2.680648 3.204270 15 H 2.370584 2.530976 3.113574 2.818898 2.965879 16 H 2.413766 2.616375 2.519588 3.480544 4.049431 6 7 8 9 10 6 C 0.000000 7 H 1.080213 0.000000 8 H 1.077107 1.799448 0.000000 9 C 2.066010 2.435656 2.561637 0.000000 10 H 2.530850 2.636748 2.764756 1.077228 0.000000 11 H 2.460062 3.167684 2.694403 1.078830 1.795405 12 C 2.697595 2.775176 3.543818 1.390444 2.122473 13 H 3.175436 2.866584 4.053144 2.119665 2.431745 14 C 3.149121 3.421235 4.080610 2.414222 3.377857 15 H 3.484371 4.031226 4.252262 2.699473 3.742755 16 H 4.029631 4.121575 5.027831 3.379343 4.248032 11 12 13 14 15 11 H 0.000000 12 C 2.137847 0.000000 13 H 3.066050 1.075650 0.000000 14 C 2.718230 1.397852 2.125205 0.000000 15 H 2.558272 2.123935 3.054033 1.077483 0.000000 16 H 3.767985 2.134204 2.441770 1.076332 1.803343 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 -0.936641 -1.217143 -0.226119 2 1 0 -1.262022 -2.129225 0.245584 3 1 0 -0.844567 -1.321931 -1.294546 4 6 0 -1.424586 -0.012977 0.276836 5 1 0 -1.806289 -0.015289 1.282980 6 6 0 -1.011205 1.190465 -0.273444 7 1 0 -0.840554 1.237915 -1.339036 8 1 0 -1.420144 2.101990 0.129113 9 6 0 0.979174 1.217369 0.279787 10 1 0 1.330520 2.142034 -0.146793 11 1 0 0.837232 1.277669 1.347537 12 6 0 1.422078 0.025975 -0.283906 13 1 0 1.766905 0.047481 -1.302560 14 6 0 0.980277 -1.196351 0.230605 15 1 0 0.876438 -1.279858 1.299816 16 1 0 1.307901 -2.104811 -0.244638 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5949034 3.9957098 2.4601136 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 231.2840400275 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= 1.16D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997181 0.001316 -0.000513 0.075025 Ang= 8.61 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.618379773 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0019 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 -0.011822114 -0.001810613 0.000719722 2 1 -0.000066839 0.000329055 0.001113168 3 1 0.001101542 -0.000536646 0.002253652 4 6 0.007215125 -0.004515364 0.008111100 5 1 0.001756826 -0.000577704 -0.001556490 6 6 -0.001459347 0.003999668 -0.014649407 7 1 0.000847658 0.002812298 0.004390454 8 1 0.000355517 -0.001257091 0.006645187 9 6 -0.006976250 -0.004294197 0.012598657 10 1 0.000945581 0.000304414 -0.004907034 11 1 -0.002434121 -0.000408175 -0.004985430 12 6 0.010829500 0.000969986 -0.006759357 13 1 -0.000068758 -0.000780222 0.002278886 14 6 0.001256100 0.006612876 -0.005657608 15 1 -0.001497196 -0.001005537 -0.000496398 16 1 0.000016777 0.000157252 0.000900898 ------------------------------------------------------------------- Cartesian Forces: Max 0.014649407 RMS 0.004863307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008985220 RMS 0.002432365 Search for a saddle point. Step number 16 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07929 0.00117 0.01218 0.01512 0.01602 Eigenvalues --- 0.01677 0.01893 0.02216 0.02541 0.02921 Eigenvalues --- 0.03132 0.03590 0.03767 0.04381 0.04482 Eigenvalues --- 0.05879 0.06629 0.07213 0.08746 0.09468 Eigenvalues --- 0.10156 0.10786 0.11917 0.13811 0.14204 Eigenvalues --- 0.16963 0.18544 0.22967 0.25553 0.32206 Eigenvalues --- 0.35039 0.38564 0.38948 0.39074 0.40099 Eigenvalues --- 0.40267 0.40286 0.40438 0.40973 0.45693 Eigenvalues --- 0.48135 0.54404 Eigenvectors required to have negative eigenvalues: A4 A24 D2 R10 R9 1 -0.28122 0.25282 0.24082 0.22841 0.20682 D6 A19 D16 D13 A13 1 -0.19724 0.18647 0.17918 -0.17779 0.17700 RFO step: Lambda0=1.106621282D-03 Lambda=-3.05352311D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02858201 RMS(Int)= 0.00078026 Iteration 2 RMS(Cart)= 0.00070328 RMS(Int)= 0.00031837 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00031837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03554 0.00024 0.00000 -0.00077 -0.00077 2.03476 R2 2.03617 -0.00162 0.00000 0.00557 0.00541 2.04158 R3 2.63281 0.00884 0.00000 0.00231 0.00228 2.63509 R4 4.50053 -0.00398 0.00000 -0.00665 -0.00657 4.49395 R5 2.03357 0.00001 0.00000 -0.00006 -0.00006 2.03351 R6 2.61982 -0.00485 0.00000 0.00302 0.00314 2.62296 R7 2.04131 -0.00305 0.00000 -0.01350 -0.01327 2.02803 R8 2.03544 -0.00036 0.00000 -0.00100 -0.00100 2.03443 R9 4.64884 -0.00175 0.00000 -0.06756 -0.06748 4.58136 R10 4.60272 0.00093 0.00000 -0.04168 -0.04167 4.56105 R11 5.98606 -0.00185 0.00000 -0.04372 -0.04390 5.94215 R12 2.03567 -0.00032 0.00000 -0.00180 -0.00180 2.03387 R13 2.03869 -0.00195 0.00000 -0.00567 -0.00558 2.03311 R14 2.62756 -0.00899 0.00000 -0.00527 -0.00524 2.62232 R15 2.03268 0.00023 0.00000 0.00077 0.00077 2.03345 R16 2.64156 0.00433 0.00000 -0.00597 -0.00608 2.63548 R17 2.03615 -0.00156 0.00000 -0.00464 -0.00464 2.03151 R18 2.03397 -0.00003 0.00000 0.00012 0.00012 2.03409 A1 1.95810 0.00115 0.00000 0.02688 0.02600 1.98410 A2 2.05778 0.00039 0.00000 0.01507 0.01406 2.07184 A3 2.06229 -0.00132 0.00000 0.00917 0.00773 2.07003 A4 0.95861 -0.00746 0.00000 0.02377 0.02381 0.98242 A5 2.04868 0.00140 0.00000 0.01080 0.01064 2.05931 A6 2.09734 0.00092 0.00000 0.00784 0.00773 2.10507 A7 2.07002 -0.00194 0.00000 -0.00704 -0.00726 2.06277 A8 2.06780 0.00026 0.00000 0.00965 0.00917 2.07696 A9 2.06356 0.00220 0.00000 0.00911 0.00798 2.07154 A10 1.56407 -0.00351 0.00000 -0.00819 -0.00819 1.55588 A11 1.97304 0.00063 0.00000 0.01730 0.01697 1.99001 A12 1.57981 -0.00259 0.00000 -0.07569 -0.07543 1.50437 A13 1.00276 -0.00088 0.00000 -0.01798 -0.01797 0.98479 A14 1.54404 -0.00104 0.00000 -0.04256 -0.04235 1.50168 A15 1.54656 0.00054 0.00000 0.00509 0.00537 1.55193 A16 1.96803 0.00130 0.00000 0.01874 0.01842 1.98645 A17 2.06129 0.00250 0.00000 0.01679 0.01648 2.07777 A18 2.08408 -0.00241 0.00000 -0.01138 -0.01151 2.07258 A19 0.98210 0.00035 0.00000 -0.00610 -0.00604 0.97607 A20 2.05885 -0.00014 0.00000 0.00883 0.00867 2.06752 A21 2.09365 0.00205 0.00000 0.01084 0.01045 2.10410 A22 2.05711 -0.00133 0.00000 -0.00356 -0.00394 2.05317 A23 1.62339 -0.00070 0.00000 -0.02225 -0.02226 1.60113 A24 2.16223 0.00170 0.00000 -0.01280 -0.01251 2.14971 A25 1.47663 -0.00109 0.00000 0.01278 0.01264 1.48927 A26 2.05271 0.00133 0.00000 0.01955 0.01930 2.07201 A27 2.07068 -0.00101 0.00000 -0.00352 -0.00345 2.06723 A28 1.98457 -0.00061 0.00000 -0.00319 -0.00323 1.98135 D1 -1.85533 0.00090 0.00000 0.02034 0.02079 -1.83453 D2 1.94361 0.00039 0.00000 -0.05660 -0.05675 1.88687 D3 0.36294 -0.00068 0.00000 -0.04033 -0.04052 0.32243 D4 3.11393 -0.00006 0.00000 -0.00967 -0.00955 3.10437 D5 2.80980 0.00008 0.00000 0.04522 0.04522 2.85502 D6 -0.72241 0.00070 0.00000 0.07588 0.07619 -0.64622 D7 -1.99604 -0.00153 0.00000 -0.00861 -0.00858 -2.00461 D8 0.21133 0.00059 0.00000 -0.00927 -0.00897 0.20236 D9 2.21894 -0.00056 0.00000 -0.00693 -0.00683 2.21211 D10 0.63217 -0.00242 0.00000 -0.01246 -0.01248 0.61969 D11 3.12487 0.00278 0.00000 0.05167 0.05177 -3.10654 D12 -1.58090 -0.00206 0.00000 -0.03867 -0.03878 -1.61968 D13 -2.90474 -0.00105 0.00000 0.02254 0.02249 -2.88225 D14 -0.41203 0.00415 0.00000 0.08667 0.08674 -0.32529 D15 1.16538 -0.00069 0.00000 -0.00366 -0.00380 1.16157 D16 -1.85554 0.00310 0.00000 -0.01161 -0.01171 -1.86724 D17 1.90305 -0.00241 0.00000 -0.06984 -0.07006 1.83299 D18 2.04510 -0.00072 0.00000 0.00946 0.00903 2.05413 D19 -2.17456 0.00146 0.00000 0.01873 0.01944 -2.15512 D20 -2.15602 0.00057 0.00000 0.00342 0.00334 -2.15268 D21 2.06479 -0.00196 0.00000 -0.01494 -0.01498 2.04981 D22 1.87454 -0.00153 0.00000 -0.04001 -0.04019 1.83435 D23 -1.87137 0.00165 0.00000 0.00470 0.00457 -1.86680 D24 1.12752 0.00251 0.00000 0.02266 0.02291 1.15043 D25 -1.60311 0.00129 0.00000 -0.01929 -0.01924 -1.62235 D26 -0.39997 0.00351 0.00000 0.06902 0.06921 -0.33076 D27 -3.13060 0.00230 0.00000 0.02707 0.02706 -3.10354 D28 -2.90555 0.00070 0.00000 0.02202 0.02215 -2.88340 D29 0.64701 -0.00052 0.00000 -0.01993 -0.02000 0.62701 D30 1.61066 0.00351 0.00000 0.01340 0.01352 1.62417 D31 -0.67779 0.00121 0.00000 0.03552 0.03567 -0.64212 D32 3.10283 0.00188 0.00000 0.01583 0.01584 3.11867 D33 -1.12037 0.00202 0.00000 -0.03136 -0.03117 -1.15155 D34 2.87437 -0.00029 0.00000 -0.00924 -0.00902 2.86535 D35 0.37180 0.00039 0.00000 -0.02893 -0.02885 0.34296 Item Value Threshold Converged? Maximum Force 0.008985 0.000450 NO RMS Force 0.002432 0.000300 NO Maximum Displacement 0.170254 0.001800 NO RMS Displacement 0.028611 0.001200 NO Predicted change in Energy=-1.042911D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.426784 2.341792 -0.160754 2 1 0 -0.967212 3.271071 -0.222150 3 1 0 -0.949756 1.505734 -0.601975 4 6 0 0.965557 2.370759 -0.231344 5 1 0 1.461517 3.306592 -0.041077 6 6 0 1.703784 1.201398 -0.112221 7 1 0 1.308592 0.292396 -0.523648 8 1 0 2.778242 1.263552 -0.138535 9 6 0 1.407221 0.754104 1.843329 10 1 0 1.974721 -0.157039 1.921622 11 1 0 1.899667 1.610579 2.269307 12 6 0 0.021675 0.690730 1.886729 13 1 0 -0.454978 -0.253149 1.687241 14 6 0 -0.745785 1.846272 1.742759 15 1 0 -0.385989 2.762492 2.174928 16 1 0 -1.818160 1.755003 1.760397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076751 0.000000 3 H 1.080356 1.805821 0.000000 4 C 1.394431 2.132192 2.134025 0.000000 5 H 2.123875 2.435729 3.061362 1.076085 0.000000 6 C 2.417059 3.380806 2.715465 1.388011 2.120281 7 H 2.709842 3.760677 2.564850 2.126666 3.056409 8 H 3.381610 4.250359 3.764491 2.126111 2.432544 9 C 3.146534 4.029796 3.478476 2.667004 3.173189 10 H 4.043226 5.000267 4.205463 3.470366 4.014013 11 H 3.442709 4.145309 4.046537 2.775552 2.899363 12 C 2.668203 3.476123 2.793127 2.863502 3.554197 13 H 3.185843 4.040827 2.928990 3.547363 4.396793 14 C 1.992653 2.437201 2.378098 2.664745 3.191675 15 H 2.373618 2.518423 3.099752 2.787521 2.935984 16 H 2.443577 2.636867 2.529241 3.477826 4.050805 6 7 8 9 10 6 C 0.000000 7 H 1.073188 0.000000 8 H 1.076576 1.803143 0.000000 9 C 2.027856 2.413603 2.463132 0.000000 10 H 2.460748 2.573920 2.628302 1.076275 0.000000 11 H 2.424351 3.144451 2.586508 1.075877 1.803051 12 C 2.661968 2.761293 3.468210 1.387673 2.129393 13 H 3.164494 2.880248 4.010929 2.122900 2.442869 14 C 3.139619 3.430976 4.037028 2.416274 3.383253 15 H 3.469181 4.031785 4.196581 2.712781 3.763081 16 H 4.027067 4.139162 4.997437 3.378130 4.250629 11 12 13 14 15 11 H 0.000000 12 C 2.125874 0.000000 13 H 3.058862 1.076058 0.000000 14 C 2.707623 1.394633 2.120193 0.000000 15 H 2.561257 2.131067 3.055599 1.075026 0.000000 16 H 3.755275 2.129233 2.428228 1.076397 1.799440 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 -1.009363 -1.178771 -0.237403 2 1 0 -1.365082 -2.076839 0.238337 3 1 0 -0.883108 -1.274646 -1.306064 4 6 0 -1.403368 0.054596 0.280286 5 1 0 -1.784540 0.081571 1.286238 6 6 0 -0.933216 1.236802 -0.274622 7 1 0 -0.777244 1.287853 -1.335188 8 1 0 -1.231415 2.170866 0.169918 9 6 0 1.017967 1.172632 0.273980 10 1 0 1.373616 2.086866 -0.168805 11 1 0 0.876268 1.232066 1.338827 12 6 0 1.402911 -0.039341 -0.281516 13 1 0 1.775434 -0.045455 -1.291016 14 6 0 0.924523 -1.241579 0.238840 15 1 0 0.791161 -1.327513 1.302095 16 1 0 1.228189 -2.160809 -0.231727 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5742596 4.0675062 2.4828434 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 231.9124902480 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999709 -0.000075 0.000447 0.024121 Ang= -2.76 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.619164633 A.U. after 13 cycles NFock= 13 Conv=0.58D-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 -0.002473050 -0.004632741 0.001109019 2 1 0.000139272 -0.000482957 -0.000391533 3 1 0.002069814 0.003398057 0.001131227 4 6 0.001235873 -0.000983769 -0.001092169 5 1 0.000156268 -0.000235648 -0.000248673 6 6 0.001126136 0.007018703 -0.003116233 7 1 -0.000407329 -0.001069482 0.001332963 8 1 -0.000306742 -0.000607010 0.000478186 9 6 -0.004249406 -0.002738794 0.003874270 10 1 -0.000074926 0.000117137 -0.000479132 11 1 0.000029251 -0.000317478 -0.002699980 12 6 0.000840799 -0.000139657 0.000675169 13 1 0.000804226 -0.000437637 0.000679228 14 6 0.001014800 0.001273478 -0.001346030 15 1 0.000073331 -0.000482473 0.000603474 16 1 0.000021682 0.000320272 -0.000509787 ------------------------------------------------------------------- Cartesian Forces: Max 0.007018703 RMS 0.001883553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003966839 RMS 0.001066119 Search for a saddle point. Step number 17 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06363 0.01046 0.01326 0.01494 0.01619 Eigenvalues --- 0.01793 0.01909 0.02208 0.02594 0.02955 Eigenvalues --- 0.03094 0.03160 0.03910 0.04398 0.04410 Eigenvalues --- 0.05943 0.06624 0.07286 0.08767 0.09634 Eigenvalues --- 0.10337 0.11266 0.12103 0.14051 0.14448 Eigenvalues --- 0.17137 0.18656 0.24197 0.25425 0.32746 Eigenvalues --- 0.35347 0.38619 0.39076 0.39081 0.40105 Eigenvalues --- 0.40268 0.40300 0.40447 0.41010 0.45925 Eigenvalues --- 0.48136 0.54632 Eigenvectors required to have negative eigenvalues: R10 A24 A4 R9 R4 1 -0.27236 -0.27161 0.26114 -0.23020 0.20930 D23 D2 D31 D33 D13 1 -0.19813 -0.19706 0.19076 -0.17567 0.17412 RFO step: Lambda0=3.452962469D-04 Lambda=-1.04300790D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03426422 RMS(Int)= 0.00058299 Iteration 2 RMS(Cart)= 0.00079175 RMS(Int)= 0.00023621 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00023621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03476 -0.00046 0.00000 -0.00148 -0.00148 2.03328 R2 2.04158 -0.00397 0.00000 -0.01526 -0.01526 2.02632 R3 2.63509 0.00046 0.00000 -0.01016 -0.01017 2.62493 R4 4.49395 -0.00030 0.00000 0.02206 0.02214 4.51609 R5 2.03351 -0.00018 0.00000 -0.00088 -0.00088 2.03262 R6 2.62296 -0.00301 0.00000 0.00003 -0.00002 2.62294 R7 2.02803 0.00193 0.00000 0.00311 0.00325 2.03129 R8 2.03443 -0.00035 0.00000 -0.00078 -0.00078 2.03365 R9 4.58136 0.00052 0.00000 -0.07529 -0.07499 4.50637 R10 4.56105 0.00144 0.00000 -0.05503 -0.05478 4.50627 R11 5.94215 -0.00149 0.00000 -0.11014 -0.11077 5.83138 R12 2.03387 -0.00017 0.00000 -0.00030 -0.00030 2.03357 R13 2.03311 0.00067 0.00000 -0.00560 -0.00534 2.02777 R14 2.62232 -0.00284 0.00000 0.00340 0.00340 2.62572 R15 2.03345 -0.00010 0.00000 -0.00073 -0.00073 2.03272 R16 2.63548 0.00033 0.00000 -0.00824 -0.00819 2.62728 R17 2.03151 -0.00014 0.00000 -0.00024 -0.00024 2.03126 R18 2.03409 -0.00006 0.00000 -0.00046 -0.00046 2.03363 A1 1.98410 -0.00088 0.00000 -0.00067 -0.00077 1.98333 A2 2.07184 -0.00082 0.00000 0.00328 0.00329 2.07512 A3 2.07003 0.00129 0.00000 0.00139 0.00159 2.07162 A4 0.98242 0.00008 0.00000 0.01552 0.01526 0.99768 A5 2.05931 0.00062 0.00000 0.00587 0.00593 2.06524 A6 2.10507 -0.00099 0.00000 -0.00775 -0.00799 2.09708 A7 2.06277 0.00021 0.00000 0.00347 0.00359 2.06636 A8 2.07696 0.00013 0.00000 0.00745 0.00737 2.08433 A9 2.07154 0.00083 0.00000 0.00703 0.00721 2.07875 A10 1.55588 0.00103 0.00000 0.03765 0.03772 1.59361 A11 1.99001 -0.00021 0.00000 -0.00394 -0.00422 1.98580 A12 1.50437 0.00054 0.00000 -0.02624 -0.02648 1.47789 A13 0.98479 0.00243 0.00000 0.02856 0.02807 1.01286 A14 1.50168 0.00042 0.00000 -0.01820 -0.01840 1.48329 A15 1.55193 0.00108 0.00000 0.04041 0.04036 1.59228 A16 1.98645 0.00008 0.00000 -0.00147 -0.00166 1.98478 A17 2.07777 0.00021 0.00000 -0.00212 -0.00202 2.07575 A18 2.07258 0.00037 0.00000 0.01209 0.01213 2.08470 A19 0.97607 0.00277 0.00000 0.03700 0.03658 1.01265 A20 2.06752 -0.00040 0.00000 -0.00357 -0.00366 2.06385 A21 2.10410 -0.00117 0.00000 -0.00118 -0.00141 2.10270 A22 2.05317 0.00143 0.00000 0.01246 0.01248 2.06566 A23 1.60113 0.00019 0.00000 -0.02860 -0.02878 1.57236 A24 2.14971 0.00029 0.00000 -0.01501 -0.01518 2.13453 A25 1.48927 -0.00030 0.00000 0.00937 0.00972 1.49899 A26 2.07201 0.00007 0.00000 0.00733 0.00683 2.07884 A27 2.06723 -0.00024 0.00000 0.01063 0.01048 2.07772 A28 1.98135 0.00000 0.00000 0.00513 0.00493 1.98627 D1 -1.83453 0.00043 0.00000 0.00420 0.00405 -1.83048 D2 1.88687 0.00143 0.00000 -0.00350 -0.00387 1.88300 D3 0.32243 0.00056 0.00000 0.00454 0.00453 0.32695 D4 3.10437 0.00013 0.00000 0.01023 0.01008 3.11445 D5 2.85502 -0.00046 0.00000 0.01128 0.01148 2.86650 D6 -0.64622 -0.00089 0.00000 0.01697 0.01703 -0.62918 D7 -2.00461 -0.00127 0.00000 -0.03758 -0.03774 -2.04235 D8 0.20236 -0.00087 0.00000 -0.05972 -0.05947 0.14289 D9 2.21211 -0.00101 0.00000 -0.05034 -0.05030 2.16181 D10 0.61969 -0.00078 0.00000 0.00782 0.00799 0.62767 D11 -3.10654 0.00054 0.00000 0.02582 0.02607 -3.08047 D12 -1.61968 0.00168 0.00000 0.01615 0.01637 -1.60331 D13 -2.88225 -0.00113 0.00000 0.01400 0.01401 -2.86824 D14 -0.32529 0.00019 0.00000 0.03200 0.03209 -0.29320 D15 1.16157 0.00133 0.00000 0.02233 0.02239 1.18396 D16 -1.86724 0.00090 0.00000 -0.00557 -0.00494 -1.87219 D17 1.83299 -0.00069 0.00000 -0.02607 -0.02554 1.80745 D18 2.05413 -0.00087 0.00000 -0.04128 -0.04104 2.01308 D19 -2.15512 -0.00015 0.00000 -0.03599 -0.03611 -2.19123 D20 -2.15268 -0.00043 0.00000 -0.04139 -0.04137 -2.19405 D21 2.04981 -0.00052 0.00000 -0.03672 -0.03652 2.01328 D22 1.83435 -0.00058 0.00000 -0.01978 -0.01925 1.81510 D23 -1.86680 0.00060 0.00000 -0.00604 -0.00529 -1.87209 D24 1.15043 0.00138 0.00000 0.03971 0.03939 1.18982 D25 -1.62235 0.00148 0.00000 0.01374 0.01360 -1.60875 D26 -0.33076 0.00031 0.00000 0.03782 0.03790 -0.29286 D27 -3.10354 0.00041 0.00000 0.01184 0.01210 -3.09143 D28 -2.88340 -0.00091 0.00000 0.02282 0.02277 -2.86063 D29 0.62701 -0.00080 0.00000 -0.00316 -0.00302 0.62398 D30 1.62417 -0.00028 0.00000 -0.01320 -0.01333 1.61084 D31 -0.64212 -0.00082 0.00000 0.02297 0.02299 -0.61913 D32 3.11867 -0.00052 0.00000 -0.01813 -0.01833 3.10035 D33 -1.15155 0.00019 0.00000 -0.03571 -0.03584 -1.18738 D34 2.86535 -0.00035 0.00000 0.00046 0.00049 2.86583 D35 0.34296 -0.00005 0.00000 -0.04064 -0.04083 0.30212 Item Value Threshold Converged? Maximum Force 0.003967 0.000450 NO RMS Force 0.001066 0.000300 NO Maximum Displacement 0.081364 0.001800 NO RMS Displacement 0.034088 0.001200 NO Predicted change in Energy=-3.709977D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.424042 2.329198 -0.172621 2 1 0 -0.988793 3.241466 -0.253412 3 1 0 -0.923451 1.476168 -0.588215 4 6 0 0.962005 2.389515 -0.241189 5 1 0 1.440999 3.336519 -0.065965 6 6 0 1.717673 1.232930 -0.107701 7 1 0 1.346838 0.309908 -0.515064 8 1 0 2.791325 1.306378 -0.106575 9 6 0 1.391061 0.726343 1.832492 10 1 0 1.941575 -0.196490 1.890289 11 1 0 1.914056 1.567524 2.245197 12 6 0 0.003615 0.686483 1.896026 13 1 0 -0.487004 -0.255505 1.725676 14 6 0 -0.742044 1.852544 1.764792 15 1 0 -0.355213 2.769163 2.171705 16 1 0 -1.816290 1.790144 1.779176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075966 0.000000 3 H 1.072282 1.797954 0.000000 4 C 1.389051 2.128750 2.123575 0.000000 5 H 2.122368 2.438864 3.053567 1.075618 0.000000 6 C 2.406857 3.373485 2.695477 1.388000 2.122116 7 H 2.707547 3.757348 2.553375 2.132573 3.061197 8 H 3.374775 4.249166 3.749715 2.130193 2.438545 9 C 3.143918 4.042344 3.432059 2.692654 3.227948 10 H 4.028752 5.000205 4.141152 3.491444 4.069356 11 H 3.448579 4.179912 4.010987 2.786430 2.948660 12 C 2.675950 3.483231 2.766678 2.895949 3.596967 13 H 3.207521 4.049369 2.922887 3.600600 4.453067 14 C 2.020370 2.462344 2.389814 2.686276 3.212402 15 H 2.386247 2.550625 3.100305 2.775113 2.924967 16 H 2.457325 2.631065 2.549565 3.487125 4.050401 6 7 8 9 10 6 C 0.000000 7 H 1.074910 0.000000 8 H 1.076162 1.801765 0.000000 9 C 2.031663 2.384615 2.461129 0.000000 10 H 2.466848 2.529006 2.639726 1.076116 0.000000 11 H 2.384670 3.085834 2.523614 1.073049 1.799573 12 C 2.692865 2.785572 3.487980 1.389472 2.129639 13 H 3.230683 2.950183 4.067439 2.121925 2.434866 14 C 3.152834 3.455560 4.035468 2.413100 3.378772 15 H 3.442755 4.020403 4.151024 2.708810 3.761586 16 H 4.044711 4.178518 5.002020 3.379588 4.252130 11 12 13 14 15 11 H 0.000000 12 C 2.132590 0.000000 13 H 3.059155 1.075671 0.000000 14 C 2.714202 1.390298 2.123782 0.000000 15 H 2.568837 2.131271 3.060217 1.074899 0.000000 16 H 3.765929 2.131613 2.440194 1.076153 1.802028 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 -0.942969 -1.224548 -0.263840 2 1 0 -1.253067 -2.156709 0.175043 3 1 0 -0.778335 -1.281232 -1.321891 4 6 0 -1.422773 -0.037033 0.273804 5 1 0 -1.827614 -0.054651 1.270171 6 6 0 -1.014491 1.181214 -0.251290 7 1 0 -0.848619 1.271145 -1.309511 8 1 0 -1.351770 2.091133 0.213911 9 6 0 0.953301 1.229526 0.251816 10 1 0 1.252543 2.153016 -0.212562 11 1 0 0.784714 1.312420 1.308292 12 6 0 1.420200 0.030859 -0.273384 13 1 0 1.830290 0.036120 -1.267801 14 6 0 1.006807 -1.182950 0.263927 15 1 0 0.838819 -1.255804 1.323115 16 1 0 1.352586 -2.097847 -0.184966 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6002709 4.0041789 2.4607573 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 231.5225768259 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999573 -0.000542 0.003178 -0.029051 Ang= -3.35 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724581. 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) = -231.619202317 A.U. after 12 cycles NFock= 12 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 -0.002480445 0.001103153 0.000217804 2 1 -0.000228484 0.000132896 0.000503622 3 1 -0.000739366 -0.001164854 -0.000676541 4 6 0.001198003 -0.002522434 0.002070632 5 1 0.000125980 -0.000057301 0.000245967 6 6 0.000925416 -0.001134276 -0.000664959 7 1 -0.000214657 0.001260552 -0.000567021 8 1 -0.000109028 0.000019831 -0.000506051 9 6 -0.001228688 -0.000680859 0.000883128 10 1 -0.000020349 0.000048818 -0.000034169 11 1 -0.000576725 0.000717312 0.000897906 12 6 0.003273474 0.001134586 -0.000072293 13 1 -0.000058064 0.000163024 -0.000608202 14 6 0.000106313 0.001989634 -0.002579773 15 1 -0.000105379 -0.000930282 0.000564208 16 1 0.000131999 -0.000079799 0.000325742 ------------------------------------------------------------------- Cartesian Forces: Max 0.003273474 RMS 0.001078631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003119661 RMS 0.000832152 Search for a saddle point. Step number 18 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05805 0.00655 0.01284 0.01492 0.01729 Eigenvalues --- 0.01787 0.01944 0.02286 0.02590 0.02902 Eigenvalues --- 0.03134 0.03194 0.03874 0.04421 0.04454 Eigenvalues --- 0.05992 0.06787 0.07528 0.08827 0.09780 Eigenvalues --- 0.10383 0.11649 0.12152 0.14072 0.14556 Eigenvalues --- 0.17378 0.18743 0.25877 0.26111 0.33040 Eigenvalues --- 0.35410 0.38690 0.39078 0.39380 0.40117 Eigenvalues --- 0.40273 0.40301 0.40450 0.41098 0.46391 Eigenvalues --- 0.48176 0.54721 Eigenvectors required to have negative eigenvalues: R10 A24 A4 R4 R9 1 0.28461 0.25756 -0.23662 -0.21942 0.21237 D23 D2 D31 A19 D25 1 0.20400 0.19490 -0.18748 0.17973 0.17454 RFO step: Lambda0=1.039162679D-04 Lambda=-2.56381881D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00946166 RMS(Int)= 0.00007277 Iteration 2 RMS(Cart)= 0.00007355 RMS(Int)= 0.00004259 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03328 0.00019 0.00000 0.00031 0.00031 2.03359 R2 2.02632 0.00062 0.00000 0.00654 0.00655 2.03287 R3 2.62493 0.00215 0.00000 -0.00108 -0.00106 2.62386 R4 4.51609 -0.00087 0.00000 -0.00088 -0.00088 4.51521 R5 2.03262 0.00005 0.00000 0.00057 0.00057 2.03320 R6 2.62294 -0.00087 0.00000 0.00348 0.00349 2.62643 R7 2.03129 -0.00176 0.00000 -0.00351 -0.00347 2.02781 R8 2.03365 -0.00011 0.00000 -0.00048 -0.00048 2.03318 R9 4.50637 -0.00033 0.00000 0.00077 0.00083 4.50721 R10 4.50627 0.00030 0.00000 -0.00126 -0.00126 4.50500 R11 5.83138 0.00081 0.00000 0.02147 0.02140 5.85278 R12 2.03357 -0.00005 0.00000 -0.00036 -0.00036 2.03320 R13 2.02777 -0.00050 0.00000 0.00109 0.00111 2.02888 R14 2.62572 -0.00225 0.00000 0.00041 0.00039 2.62611 R15 2.03272 -0.00002 0.00000 0.00030 0.00030 2.03302 R16 2.62728 0.00060 0.00000 -0.00439 -0.00441 2.62287 R17 2.03126 -0.00062 0.00000 -0.00204 -0.00204 2.02922 R18 2.03363 -0.00012 0.00000 -0.00012 -0.00012 2.03351 A1 1.98333 0.00028 0.00000 0.00797 0.00787 1.99121 A2 2.07512 0.00062 0.00000 0.00454 0.00442 2.07954 A3 2.07162 -0.00082 0.00000 0.00133 0.00124 2.07286 A4 0.99768 -0.00312 0.00000 0.00605 0.00600 1.00368 A5 2.06524 -0.00037 0.00000 -0.00248 -0.00250 2.06275 A6 2.09708 0.00154 0.00000 0.01182 0.01184 2.10892 A7 2.06636 -0.00103 0.00000 -0.00803 -0.00804 2.05832 A8 2.08433 -0.00061 0.00000 0.00138 0.00127 2.08560 A9 2.07875 0.00041 0.00000 -0.00628 -0.00635 2.07240 A10 1.59361 -0.00172 0.00000 -0.00577 -0.00579 1.58782 A11 1.98580 0.00026 0.00000 -0.00841 -0.00856 1.97724 A12 1.47789 0.00003 0.00000 0.01157 0.01158 1.48947 A13 1.01286 -0.00135 0.00000 -0.01665 -0.01670 0.99616 A14 1.48329 0.00015 0.00000 -0.00037 -0.00037 1.48291 A15 1.59228 -0.00023 0.00000 0.00043 0.00040 1.59269 A16 1.98478 0.00050 0.00000 -0.00104 -0.00107 1.98371 A17 2.07575 0.00058 0.00000 -0.00309 -0.00313 2.07263 A18 2.08470 -0.00122 0.00000 -0.00524 -0.00534 2.07936 A19 1.01265 -0.00101 0.00000 -0.01737 -0.01741 0.99524 A20 2.06385 -0.00015 0.00000 -0.00310 -0.00310 2.06075 A21 2.10270 0.00113 0.00000 0.00416 0.00412 2.10682 A22 2.06566 -0.00090 0.00000 -0.00313 -0.00311 2.06254 A23 1.57236 0.00012 0.00000 0.00327 0.00329 1.57565 A24 2.13453 0.00139 0.00000 -0.00251 -0.00253 2.13200 A25 1.49899 -0.00076 0.00000 -0.00075 -0.00074 1.49825 A26 2.07884 -0.00059 0.00000 -0.00093 -0.00093 2.07790 A27 2.07772 0.00001 0.00000 -0.00005 -0.00005 2.07767 A28 1.98627 0.00016 0.00000 0.00092 0.00093 1.98720 D1 -1.83048 -0.00004 0.00000 0.00709 0.00716 -1.82332 D2 1.88300 -0.00040 0.00000 -0.01773 -0.01773 1.86527 D3 0.32695 -0.00051 0.00000 -0.01623 -0.01624 0.31071 D4 3.11445 -0.00028 0.00000 -0.01382 -0.01380 3.10065 D5 2.86650 -0.00028 0.00000 0.01095 0.01097 2.87747 D6 -0.62918 -0.00005 0.00000 0.01336 0.01341 -0.61577 D7 -2.04235 0.00013 0.00000 0.01117 0.01117 -2.03118 D8 0.14289 0.00010 0.00000 0.01140 0.01140 0.15429 D9 2.16181 0.00010 0.00000 0.01146 0.01146 2.17327 D10 0.62767 -0.00053 0.00000 0.00675 0.00675 0.63442 D11 -3.08047 -0.00032 0.00000 -0.02154 -0.02154 -3.10201 D12 -1.60331 -0.00125 0.00000 -0.01133 -0.01133 -1.61464 D13 -2.86824 -0.00016 0.00000 0.01027 0.01027 -2.85796 D14 -0.29320 0.00004 0.00000 -0.01802 -0.01802 -0.31121 D15 1.18396 -0.00089 0.00000 -0.00780 -0.00780 1.17617 D16 -1.87219 0.00112 0.00000 -0.00676 -0.00681 -1.87900 D17 1.80745 0.00085 0.00000 0.01966 0.01957 1.82702 D18 2.01308 -0.00045 0.00000 0.00323 0.00322 2.01630 D19 -2.19123 0.00012 0.00000 -0.00284 -0.00295 -2.19417 D20 -2.19405 0.00009 0.00000 -0.00388 -0.00386 -2.19790 D21 2.01328 -0.00051 0.00000 -0.00074 -0.00069 2.01260 D22 1.81510 0.00041 0.00000 0.00859 0.00861 1.82371 D23 -1.87209 0.00037 0.00000 -0.00914 -0.00910 -1.88120 D24 1.18982 0.00021 0.00000 -0.01602 -0.01604 1.17378 D25 -1.60875 0.00013 0.00000 -0.00863 -0.00864 -1.61740 D26 -0.29286 0.00019 0.00000 -0.01593 -0.01592 -0.30878 D27 -3.09143 0.00011 0.00000 -0.00854 -0.00852 -3.09996 D28 -2.86063 0.00030 0.00000 0.00215 0.00211 -2.85851 D29 0.62398 0.00022 0.00000 0.00954 0.00951 0.63349 D30 1.61084 0.00156 0.00000 0.00225 0.00222 1.61306 D31 -0.61913 0.00002 0.00000 0.00341 0.00340 -0.61573 D32 3.10035 0.00076 0.00000 0.00322 0.00321 3.10356 D33 -1.18738 0.00133 0.00000 0.00964 0.00962 -1.17777 D34 2.86583 -0.00020 0.00000 0.01080 0.01080 2.87663 D35 0.30212 0.00053 0.00000 0.01061 0.01061 0.31273 Item Value Threshold Converged? Maximum Force 0.003120 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.025584 0.001800 NO RMS Displacement 0.009464 0.001200 NO Predicted change in Energy=-7.674189D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.427307 2.335377 -0.177763 2 1 0 -0.984613 3.253302 -0.247605 3 1 0 -0.935275 1.480954 -0.589060 4 6 0 0.959274 2.379981 -0.235248 5 1 0 1.445281 3.322980 -0.055924 6 6 0 1.715455 1.221715 -0.100020 7 1 0 1.352117 0.301909 -0.516465 8 1 0 2.788439 1.299949 -0.112939 9 6 0 1.395324 0.735322 1.827353 10 1 0 1.945657 -0.186960 1.891705 11 1 0 1.912212 1.575873 2.250430 12 6 0 0.007831 0.691737 1.891931 13 1 0 -0.477924 -0.251422 1.713322 14 6 0 -0.744528 1.851034 1.763735 15 1 0 -0.361411 2.768814 2.168685 16 1 0 -1.818220 1.781720 1.782473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076129 0.000000 3 H 1.075748 1.805614 0.000000 4 C 1.388489 2.131088 2.126675 0.000000 5 H 2.120564 2.438438 3.056851 1.075921 0.000000 6 C 2.416137 3.382233 2.707902 1.389849 2.119022 7 H 2.723245 3.774032 2.574408 2.133493 3.057392 8 H 3.378955 4.250841 3.758391 2.127740 2.428988 9 C 3.146847 4.038536 3.438998 2.673830 3.200813 10 H 4.034332 4.999853 4.151614 3.476502 4.045159 11 H 3.456344 4.176786 4.022423 2.780876 2.930815 12 C 2.678531 3.481978 2.769048 2.877551 3.575449 13 H 3.204730 4.047847 2.917407 3.575856 4.427787 14 C 2.025989 2.463632 2.389348 2.679302 3.205159 15 H 2.387054 2.541961 3.097266 2.770251 2.918924 16 H 2.466516 2.642285 2.548376 3.484765 4.050386 6 7 8 9 10 6 C 0.000000 7 H 1.073072 0.000000 8 H 1.075910 1.794976 0.000000 9 C 2.013412 2.383946 2.454447 0.000000 10 H 2.450372 2.527957 2.634346 1.075924 0.000000 11 H 2.385111 3.097159 2.535630 1.073635 1.799272 12 C 2.676700 2.785577 3.481553 1.389678 2.127740 13 H 3.204568 2.937206 4.051063 2.120312 2.430992 14 C 3.149785 3.463383 4.038250 2.414089 3.377409 15 H 3.442951 4.028874 4.157515 2.708821 3.759771 16 H 4.042802 4.186406 5.004598 3.379915 4.249047 11 12 13 14 15 11 H 0.000000 12 C 2.129996 0.000000 13 H 3.056181 1.075829 0.000000 14 C 2.714932 1.387966 2.119892 0.000000 15 H 2.568881 2.127717 3.056592 1.073817 0.000000 16 H 3.765299 2.129438 2.436153 1.076090 1.801612 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 -0.952638 -1.228532 -0.259053 2 1 0 -1.258440 -2.155487 0.194039 3 1 0 -0.785084 -1.292560 -1.319741 4 6 0 -1.411859 -0.031426 0.273821 5 1 0 -1.810019 -0.039622 1.273325 6 6 0 -1.000727 1.187120 -0.253241 7 1 0 -0.849586 1.281027 -1.311457 8 1 0 -1.348366 2.094376 0.208944 9 6 0 0.947253 1.226976 0.254315 10 1 0 1.252250 2.149583 -0.207619 11 1 0 0.793329 1.305965 1.313919 12 6 0 1.412334 0.028927 -0.274441 13 1 0 1.811104 0.037454 -1.273600 14 6 0 1.005671 -1.186403 0.258520 15 1 0 0.840043 -1.262490 1.316755 16 1 0 1.354555 -2.098210 -0.194090 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5857756 4.0367162 2.4687487 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 231.7374440382 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000059 -0.001099 0.001291 Ang= 0.19 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.619288112 A.U. after 11 cycles NFock= 11 Conv=0.67D-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 0.000840578 -0.001933972 -0.001800878 2 1 0.000069042 -0.000307278 0.000069173 3 1 0.000231192 0.001394627 0.000075772 4 6 -0.001461326 0.001269698 -0.000446530 5 1 -0.000181541 0.000101054 0.000091179 6 6 0.000978640 -0.001203737 0.001626118 7 1 -0.001496871 -0.000152182 -0.000825380 8 1 0.000293172 0.000300904 0.000244541 9 6 0.001758209 0.000021636 -0.001407641 10 1 0.000161487 -0.000112475 0.000263305 11 1 -0.000270580 0.000524455 0.000505408 12 6 -0.001510695 0.000407210 0.000211539 13 1 -0.000105959 0.000029785 -0.000131868 14 6 0.000516518 -0.000374025 0.001417085 15 1 0.000056067 -0.000038328 0.000546592 16 1 0.000122066 0.000072627 -0.000438415 ------------------------------------------------------------------- Cartesian Forces: Max 0.001933972 RMS 0.000832500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001942677 RMS 0.000485395 Search for a saddle point. Step number 19 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09145 0.00728 0.01159 0.01344 0.01518 Eigenvalues --- 0.01826 0.01940 0.02281 0.02826 0.03036 Eigenvalues --- 0.03180 0.03509 0.04162 0.04404 0.04460 Eigenvalues --- 0.05970 0.06774 0.07611 0.08822 0.09965 Eigenvalues --- 0.10418 0.11748 0.12320 0.14081 0.14542 Eigenvalues --- 0.17334 0.18899 0.25649 0.26640 0.34097 Eigenvalues --- 0.35411 0.38714 0.39082 0.39385 0.40116 Eigenvalues --- 0.40276 0.40302 0.40460 0.41516 0.46442 Eigenvalues --- 0.48190 0.54728 Eigenvectors required to have negative eigenvalues: A4 R4 D2 R10 R9 1 -0.25909 -0.24401 0.23629 0.23228 0.21199 D16 A19 A13 A24 D23 1 0.20295 0.20165 0.19189 0.18670 0.18635 RFO step: Lambda0=4.075088285D-05 Lambda=-1.78464209D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01065566 RMS(Int)= 0.00014758 Iteration 2 RMS(Cart)= 0.00013325 RMS(Int)= 0.00006373 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03359 -0.00030 0.00000 -0.00051 -0.00051 2.03308 R2 2.03287 -0.00194 0.00000 -0.00562 -0.00564 2.02723 R3 2.62386 -0.00128 0.00000 0.00478 0.00475 2.62861 R4 4.51521 0.00119 0.00000 -0.00099 -0.00098 4.51423 R5 2.03320 0.00002 0.00000 -0.00013 -0.00013 2.03306 R6 2.62643 0.00091 0.00000 -0.00330 -0.00331 2.62312 R7 2.02781 0.00051 0.00000 0.00382 0.00388 2.03169 R8 2.03318 0.00031 0.00000 0.00014 0.00014 2.03331 R9 4.50721 -0.00029 0.00000 0.00814 0.00819 4.51540 R10 4.50500 -0.00035 0.00000 0.03337 0.03352 4.53852 R11 5.85278 0.00057 0.00000 0.03259 0.03238 5.88517 R12 2.03320 0.00019 0.00000 0.00021 0.00021 2.03341 R13 2.02888 0.00006 0.00000 0.00001 0.00012 2.02900 R14 2.62611 0.00109 0.00000 -0.00266 -0.00263 2.62349 R15 2.03302 0.00004 0.00000 0.00024 0.00024 2.03327 R16 2.62287 -0.00082 0.00000 0.00572 0.00574 2.62861 R17 2.02922 0.00019 0.00000 -0.00017 -0.00017 2.02905 R18 2.03351 -0.00013 0.00000 -0.00040 -0.00040 2.03311 A1 1.99121 -0.00059 0.00000 0.00019 0.00015 1.99136 A2 2.07954 -0.00033 0.00000 -0.00152 -0.00152 2.07802 A3 2.07286 0.00114 0.00000 0.00842 0.00836 2.08122 A4 1.00368 0.00057 0.00000 -0.00448 -0.00439 0.99928 A5 2.06275 0.00004 0.00000 0.00202 0.00204 2.06479 A6 2.10892 -0.00043 0.00000 -0.00998 -0.01004 2.09889 A7 2.05832 0.00038 0.00000 0.00561 0.00561 2.06392 A8 2.08560 -0.00122 0.00000 -0.02855 -0.02851 2.05709 A9 2.07240 0.00001 0.00000 0.00575 0.00575 2.07814 A10 1.58782 0.00060 0.00000 0.00142 0.00151 1.58933 A11 1.97724 0.00092 0.00000 0.01822 0.01820 1.99544 A12 1.48947 -0.00033 0.00000 -0.00570 -0.00579 1.48368 A13 0.99616 -0.00039 0.00000 -0.01096 -0.01109 0.98507 A14 1.48291 0.00005 0.00000 0.01049 0.01051 1.49342 A15 1.59269 -0.00030 0.00000 -0.01452 -0.01446 1.57823 A16 1.98371 0.00037 0.00000 0.00696 0.00690 1.99061 A17 2.07263 0.00005 0.00000 0.00676 0.00678 2.07940 A18 2.07936 -0.00060 0.00000 -0.00915 -0.00913 2.07023 A19 0.99524 -0.00044 0.00000 0.00003 -0.00006 0.99518 A20 2.06075 0.00012 0.00000 0.00108 0.00105 2.06180 A21 2.10682 -0.00023 0.00000 -0.00503 -0.00502 2.10180 A22 2.06254 0.00009 0.00000 0.00041 0.00036 2.06290 A23 1.57565 -0.00036 0.00000 0.00169 0.00163 1.57728 A24 2.13200 0.00050 0.00000 0.02084 0.02092 2.15292 A25 1.49825 -0.00016 0.00000 -0.00199 -0.00200 1.49625 A26 2.07790 -0.00007 0.00000 -0.00678 -0.00688 2.07103 A27 2.07767 0.00009 0.00000 -0.00249 -0.00255 2.07512 A28 1.98720 0.00002 0.00000 -0.00237 -0.00246 1.98474 D1 -1.82332 0.00008 0.00000 0.01076 0.01071 -1.81261 D2 1.86527 -0.00018 0.00000 -0.00123 -0.00130 1.86397 D3 0.31071 -0.00016 0.00000 -0.00564 -0.00566 0.30505 D4 3.10065 -0.00012 0.00000 -0.01194 -0.01197 3.08868 D5 2.87747 0.00007 0.00000 0.00771 0.00768 2.88516 D6 -0.61577 0.00011 0.00000 0.00142 0.00138 -0.61440 D7 -2.03118 -0.00005 0.00000 -0.00748 -0.00751 -2.03870 D8 0.15429 -0.00019 0.00000 -0.00537 -0.00532 0.14897 D9 2.17327 -0.00017 0.00000 -0.00491 -0.00489 2.16838 D10 0.63442 0.00009 0.00000 0.00629 0.00626 0.64068 D11 -3.10201 -0.00014 0.00000 0.00407 0.00413 -3.09788 D12 -1.61464 -0.00019 0.00000 -0.00182 -0.00182 -1.61646 D13 -2.85796 0.00007 0.00000 -0.00068 -0.00074 -2.85870 D14 -0.31121 -0.00017 0.00000 -0.00290 -0.00287 -0.31408 D15 1.17617 -0.00022 0.00000 -0.00879 -0.00882 1.16734 D16 -1.87900 -0.00056 0.00000 -0.00858 -0.00842 -1.88742 D17 1.82702 -0.00010 0.00000 -0.00354 -0.00333 1.82368 D18 2.01630 0.00024 0.00000 0.01393 0.01405 2.03035 D19 -2.19417 0.00021 0.00000 0.01973 0.01984 -2.17434 D20 -2.19790 0.00051 0.00000 0.02754 0.02749 -2.17042 D21 2.01260 0.00044 0.00000 0.01972 0.01974 2.03234 D22 1.82371 0.00023 0.00000 -0.00064 -0.00062 1.82309 D23 -1.88120 -0.00004 0.00000 0.00974 0.00974 -1.87146 D24 1.17378 -0.00035 0.00000 0.00201 0.00200 1.17578 D25 -1.61740 -0.00028 0.00000 0.01318 0.01317 -1.60422 D26 -0.30878 -0.00024 0.00000 -0.00181 -0.00178 -0.31056 D27 -3.09996 -0.00017 0.00000 0.00936 0.00940 -3.09056 D28 -2.85851 -0.00004 0.00000 -0.01240 -0.01235 -2.87086 D29 0.63349 0.00003 0.00000 -0.00123 -0.00117 0.63232 D30 1.61306 0.00005 0.00000 0.00718 0.00722 1.62028 D31 -0.61573 -0.00027 0.00000 -0.01657 -0.01651 -0.63223 D32 3.10356 -0.00033 0.00000 0.00595 0.00594 3.10950 D33 -1.17777 0.00011 0.00000 0.01824 0.01827 -1.15950 D34 2.87663 -0.00021 0.00000 -0.00552 -0.00546 2.87117 D35 0.31273 -0.00027 0.00000 0.01701 0.01699 0.32972 Item Value Threshold Converged? Maximum Force 0.001943 0.000450 NO RMS Force 0.000485 0.000300 NO Maximum Displacement 0.047164 0.001800 NO RMS Displacement 0.010694 0.001200 NO Predicted change in Energy=-6.981301D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.427677 2.326179 -0.184713 2 1 0 -0.989810 3.241440 -0.246142 3 1 0 -0.934019 1.472979 -0.592743 4 6 0 0.961235 2.381459 -0.237184 5 1 0 1.441547 3.325995 -0.051158 6 6 0 1.713124 1.223075 -0.097125 7 1 0 1.327159 0.318043 -0.530532 8 1 0 2.786816 1.293194 -0.100042 9 6 0 1.397414 0.732933 1.834001 10 1 0 1.952733 -0.186754 1.894393 11 1 0 1.904608 1.579048 2.257883 12 6 0 0.011028 0.690661 1.893086 13 1 0 -0.476304 -0.250107 1.705604 14 6 0 -0.735691 1.856302 1.756774 15 1 0 -0.350440 2.766669 2.175938 16 1 0 -1.809411 1.791171 1.776570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075858 0.000000 3 H 1.072763 1.802970 0.000000 4 C 1.391001 2.132187 2.131606 0.000000 5 H 2.124021 2.440628 3.061094 1.075850 0.000000 6 C 2.409883 3.376663 2.704710 1.388095 2.120882 7 H 2.689172 3.741052 2.539818 2.116043 3.048058 8 H 3.377454 4.252048 3.757618 2.129760 2.438118 9 C 3.153505 4.039609 3.445625 2.682853 3.206204 10 H 4.037805 4.999297 4.156188 3.481726 4.047949 11 H 3.458906 4.172689 4.024316 2.785530 2.932220 12 C 2.680416 3.476269 2.772090 2.880928 3.573717 13 H 3.195764 4.032852 2.908767 3.572966 4.421862 14 C 2.021146 2.448440 2.388829 2.670434 3.188884 15 H 2.402639 2.549642 3.111237 2.773453 2.912734 16 H 2.458059 2.620379 2.545820 3.475647 4.032989 6 7 8 9 10 6 C 0.000000 7 H 1.075125 0.000000 8 H 1.075984 1.807440 0.000000 9 C 2.017216 2.401683 2.446396 0.000000 10 H 2.451770 2.554687 2.619869 1.076035 0.000000 11 H 2.389444 3.114295 2.533735 1.073700 1.803469 12 C 2.672365 2.782979 3.469958 1.388289 2.130747 13 H 3.195886 2.928409 4.036098 2.119828 2.437187 14 C 3.136018 3.442871 4.021556 2.412065 3.379444 15 H 3.436247 4.016851 4.146516 2.703331 3.755874 16 H 4.030101 4.163039 4.989485 3.377409 4.252035 11 12 13 14 15 11 H 0.000000 12 C 2.123194 0.000000 13 H 3.052795 1.075958 0.000000 14 C 2.701695 1.391002 2.122936 0.000000 15 H 2.549980 2.126141 3.055813 1.073725 0.000000 16 H 3.751078 2.130421 2.439062 1.075876 1.799913 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 -1.055349 -1.141642 -0.263053 2 1 0 -1.427717 -2.041489 0.194207 3 1 0 -0.895627 -1.221606 -1.320841 4 6 0 -1.410692 0.088925 0.279460 5 1 0 -1.798476 0.111251 1.282744 6 6 0 -0.894354 1.262830 -0.251715 7 1 0 -0.756357 1.314387 -1.316700 8 1 0 -1.149842 2.201446 0.208140 9 6 0 1.055812 1.144007 0.250176 10 1 0 1.430791 2.039637 -0.213602 11 1 0 0.912849 1.227420 1.311042 12 6 0 1.410120 -0.090037 -0.277978 13 1 0 1.796303 -0.120285 -1.281787 14 6 0 0.892483 -1.262489 0.262666 15 1 0 0.739908 -1.316655 1.324114 16 1 0 1.160052 -2.203671 -0.184650 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5949329 4.0342665 2.4741642 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 231.8148444406 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999083 0.000987 -0.001087 0.042794 Ang= 4.91 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.619202447 A.U. after 11 cycles NFock= 11 Conv=0.65D-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 0.002291026 0.001830747 0.002988864 2 1 -0.000031074 -0.000064569 -0.001016803 3 1 -0.000077886 -0.000565655 -0.001042509 4 6 -0.001960845 0.001108799 0.000478976 5 1 -0.000468390 0.000182966 0.000116662 6 6 0.000012479 -0.000927358 -0.001747780 7 1 0.001561005 -0.000855463 0.001530711 8 1 -0.000121890 -0.000431248 -0.000779228 9 6 0.000042013 0.000357766 -0.000901385 10 1 -0.000077084 0.000160111 0.000467720 11 1 0.000772138 0.000138723 0.000022772 12 6 -0.001873487 0.000622523 -0.000887558 13 1 -0.000193271 0.000098449 0.000104246 14 6 0.000048180 -0.002384844 0.001566866 15 1 0.000275525 0.000733667 -0.000603311 16 1 -0.000198440 -0.000004613 -0.000298241 ------------------------------------------------------------------- Cartesian Forces: Max 0.002988864 RMS 0.001036757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001855662 RMS 0.000628358 Search for a saddle point. Step number 20 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 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 --- -0.10091 0.00554 0.01051 0.01342 0.01550 Eigenvalues --- 0.01858 0.02020 0.02355 0.02811 0.03037 Eigenvalues --- 0.03190 0.03786 0.04385 0.04440 0.05951 Eigenvalues --- 0.06578 0.06995 0.08055 0.08953 0.09934 Eigenvalues --- 0.10421 0.11835 0.12337 0.14050 0.14541 Eigenvalues --- 0.17389 0.19079 0.25624 0.26884 0.34177 Eigenvalues --- 0.36547 0.38747 0.39083 0.39738 0.40157 Eigenvalues --- 0.40299 0.40338 0.40462 0.41529 0.46517 Eigenvalues --- 0.48206 0.54753 Eigenvectors required to have negative eigenvalues: A4 D2 R4 R9 D16 1 -0.26744 0.24890 -0.22963 0.21930 0.20663 A13 D6 R10 A19 R16 1 0.20505 -0.19992 0.19760 0.19637 0.18250 RFO step: Lambda0=2.150832067D-06 Lambda=-2.35101617D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00821351 RMS(Int)= 0.00008373 Iteration 2 RMS(Cart)= 0.00006939 RMS(Int)= 0.00003438 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00002 0.00000 0.00027 0.00027 2.03335 R2 2.02723 0.00178 0.00000 0.00233 0.00234 2.02957 R3 2.62861 -0.00168 0.00000 -0.00315 -0.00315 2.62546 R4 4.51423 -0.00055 0.00000 0.00152 0.00152 4.51575 R5 2.03306 -0.00003 0.00000 0.00000 0.00000 2.03306 R6 2.62312 0.00186 0.00000 0.00253 0.00252 2.62564 R7 2.03169 -0.00015 0.00000 -0.00134 -0.00136 2.03033 R8 2.03331 -0.00015 0.00000 0.00013 0.00013 2.03345 R9 4.51540 0.00050 0.00000 0.00383 0.00382 4.51921 R10 4.53852 -0.00032 0.00000 -0.01810 -0.01807 4.52046 R11 5.88517 -0.00029 0.00000 -0.01449 -0.01451 5.87065 R12 2.03341 -0.00015 0.00000 -0.00007 -0.00007 2.03334 R13 2.02900 0.00047 0.00000 0.00092 0.00094 2.02994 R14 2.62349 0.00145 0.00000 0.00214 0.00214 2.62562 R15 2.03327 -0.00002 0.00000 -0.00014 -0.00014 2.03313 R16 2.62861 -0.00131 0.00000 -0.00325 -0.00324 2.62537 R17 2.02905 0.00049 0.00000 0.00095 0.00095 2.02999 R18 2.03311 0.00019 0.00000 0.00035 0.00035 2.03346 A1 1.99136 0.00003 0.00000 -0.00349 -0.00357 1.98779 A2 2.07802 0.00029 0.00000 -0.00064 -0.00070 2.07732 A3 2.08122 -0.00097 0.00000 -0.00590 -0.00595 2.07527 A4 0.99928 0.00029 0.00000 -0.00154 -0.00149 0.99779 A5 2.06479 -0.00057 0.00000 -0.00156 -0.00154 2.06325 A6 2.09889 0.00026 0.00000 0.00437 0.00432 2.10321 A7 2.06392 0.00037 0.00000 -0.00142 -0.00141 2.06251 A8 2.05709 0.00174 0.00000 0.01906 0.01901 2.07611 A9 2.07814 -0.00006 0.00000 -0.00223 -0.00223 2.07592 A10 1.58933 -0.00086 0.00000 -0.00841 -0.00835 1.58098 A11 1.99544 -0.00129 0.00000 -0.00995 -0.00998 1.98546 A12 1.48368 0.00056 0.00000 0.00784 0.00778 1.49146 A13 0.98507 0.00045 0.00000 0.00976 0.00969 0.99476 A14 1.49342 -0.00023 0.00000 -0.00284 -0.00284 1.49058 A15 1.57823 0.00029 0.00000 0.00320 0.00320 1.58143 A16 1.99061 -0.00064 0.00000 -0.00402 -0.00405 1.98656 A17 2.07940 -0.00013 0.00000 -0.00308 -0.00306 2.07634 A18 2.07023 0.00080 0.00000 0.00505 0.00507 2.07529 A19 0.99518 0.00013 0.00000 0.00015 0.00011 0.99529 A20 2.06180 0.00010 0.00000 0.00015 0.00015 2.06196 A21 2.10180 -0.00016 0.00000 0.00146 0.00144 2.10324 A22 2.06290 0.00012 0.00000 -0.00007 -0.00007 2.06283 A23 1.57728 0.00041 0.00000 0.00228 0.00225 1.57953 A24 2.15292 -0.00116 0.00000 -0.01207 -0.01206 2.14086 A25 1.49625 0.00021 0.00000 -0.00232 -0.00231 1.49394 A26 2.07103 0.00015 0.00000 0.00376 0.00375 2.07477 A27 2.07512 0.00015 0.00000 0.00180 0.00179 2.07690 A28 1.98474 0.00003 0.00000 0.00145 0.00141 1.98615 D1 -1.81261 -0.00052 0.00000 -0.01013 -0.01015 -1.82276 D2 1.86397 0.00057 0.00000 0.00845 0.00838 1.87235 D3 0.30505 0.00057 0.00000 0.00778 0.00777 0.31282 D4 3.08868 0.00082 0.00000 0.01177 0.01173 3.10041 D5 2.88516 -0.00067 0.00000 -0.01269 -0.01270 2.87246 D6 -0.61440 -0.00042 0.00000 -0.00871 -0.00873 -0.62313 D7 -2.03870 0.00014 0.00000 0.00897 0.00898 -2.02972 D8 0.14897 0.00011 0.00000 0.00993 0.00991 0.15888 D9 2.16838 0.00003 0.00000 0.00727 0.00729 2.17567 D10 0.64068 -0.00039 0.00000 -0.01235 -0.01238 0.62830 D11 -3.09788 -0.00014 0.00000 -0.00347 -0.00344 -3.10132 D12 -1.61646 0.00002 0.00000 0.00088 0.00090 -1.61556 D13 -2.85870 -0.00033 0.00000 -0.00839 -0.00844 -2.86715 D14 -0.31408 -0.00008 0.00000 0.00048 0.00050 -0.31358 D15 1.16734 0.00008 0.00000 0.00484 0.00484 1.17218 D16 -1.88742 0.00077 0.00000 0.01167 0.01178 -1.87564 D17 1.82368 0.00018 0.00000 0.00122 0.00134 1.82502 D18 2.03035 -0.00025 0.00000 -0.00238 -0.00232 2.02803 D19 -2.17434 -0.00026 0.00000 -0.00409 -0.00405 -2.17839 D20 -2.17042 -0.00057 0.00000 -0.00846 -0.00850 -2.17892 D21 2.03234 -0.00042 0.00000 -0.00520 -0.00525 2.02709 D22 1.82309 -0.00023 0.00000 0.00114 0.00115 1.82424 D23 -1.87146 -0.00024 0.00000 -0.00358 -0.00356 -1.87502 D24 1.17578 -0.00046 0.00000 -0.00643 -0.00644 1.16934 D25 -1.60422 -0.00066 0.00000 -0.01113 -0.01113 -1.61536 D26 -0.31056 -0.00036 0.00000 -0.00509 -0.00509 -0.31564 D27 -3.09056 -0.00056 0.00000 -0.00979 -0.00978 -3.10034 D28 -2.87086 -0.00022 0.00000 -0.00001 -0.00001 -2.87087 D29 0.63232 -0.00042 0.00000 -0.00471 -0.00470 0.62762 D30 1.62028 -0.00072 0.00000 -0.00475 -0.00477 1.61551 D31 -0.63223 0.00034 0.00000 0.00673 0.00674 -0.62550 D32 3.10950 -0.00025 0.00000 -0.00621 -0.00623 3.10327 D33 -1.15950 -0.00092 0.00000 -0.00950 -0.00951 -1.16901 D34 2.87117 0.00015 0.00000 0.00198 0.00200 2.87317 D35 0.32972 -0.00045 0.00000 -0.01096 -0.01097 0.31874 Item Value Threshold Converged? Maximum Force 0.001856 0.000450 NO RMS Force 0.000628 0.000300 NO Maximum Displacement 0.028608 0.001800 NO RMS Displacement 0.008207 0.001200 NO Predicted change in Energy=-1.168879D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.425862 2.332746 -0.176023 2 1 0 -0.983147 3.250741 -0.243094 3 1 0 -0.934363 1.483718 -0.593226 4 6 0 0.961379 2.380526 -0.235363 5 1 0 1.446137 3.323427 -0.052609 6 6 0 1.713379 1.219729 -0.102859 7 1 0 1.335168 0.304587 -0.519769 8 1 0 2.787027 1.290588 -0.115181 9 6 0 1.396930 0.737411 1.832061 10 1 0 1.953055 -0.181302 1.898835 11 1 0 1.906288 1.584450 2.252745 12 6 0 0.009620 0.690067 1.892227 13 1 0 -0.474458 -0.252720 1.706888 14 6 0 -0.742051 1.850960 1.760175 15 1 0 -0.361010 2.765684 2.174968 16 1 0 -1.815781 1.781673 1.774836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076002 0.000000 3 H 1.074002 1.802038 0.000000 4 C 1.389332 2.130379 2.127480 0.000000 5 H 2.121570 2.437824 3.056726 1.075849 0.000000 6 C 2.412574 3.378747 2.705678 1.389428 2.121199 7 H 2.707917 3.759116 2.558616 2.128409 3.056786 8 H 3.378232 4.251209 3.756937 2.129647 2.436049 9 C 3.146436 4.035822 3.445855 2.676522 3.200293 10 H 4.035432 4.998806 4.161711 3.478675 4.043293 11 H 3.449316 4.165882 4.022312 2.777997 2.924112 12 C 2.676882 3.478827 2.774611 2.879260 3.574989 13 H 3.198804 4.041712 2.918434 3.573227 4.424177 14 C 2.020137 2.455728 2.389633 2.676619 3.200392 15 H 2.391401 2.543493 3.104040 2.776104 2.922149 16 H 2.457927 2.631251 2.544286 3.480251 4.044337 6 7 8 9 10 6 C 0.000000 7 H 1.074403 0.000000 8 H 1.076054 1.801051 0.000000 9 C 2.019080 2.392123 2.455631 0.000000 10 H 2.455017 2.543131 2.630252 1.075996 0.000000 11 H 2.391465 3.106615 2.543448 1.074196 1.801477 12 C 2.676510 2.779100 3.479123 1.389420 2.129851 13 H 3.198425 2.922899 4.042155 2.120877 2.436136 14 C 3.146186 3.450254 4.035513 2.412550 3.378300 15 H 3.446964 4.024378 4.163031 2.705888 3.757109 16 H 4.036891 4.168389 4.999917 3.378648 4.251208 11 12 13 14 15 11 H 0.000000 12 C 2.127732 0.000000 13 H 3.056322 1.075886 0.000000 14 C 2.706908 1.389288 2.121301 0.000000 15 H 2.557734 2.127321 3.056588 1.074227 0.000000 16 H 3.757804 2.130134 2.437728 1.076063 1.801316 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 -0.974309 -1.208414 -0.257279 2 1 0 -1.294957 -2.128886 0.198458 3 1 0 -0.816950 -1.279583 -1.317304 4 6 0 -1.412676 -0.003216 0.277114 5 1 0 -1.806101 -0.003952 1.278446 6 6 0 -0.978955 1.204156 -0.256413 7 1 0 -0.826185 1.279017 -1.317261 8 1 0 -1.304658 2.122311 0.200535 9 6 0 0.973852 1.208326 0.256626 10 1 0 1.294873 2.128093 -0.200257 11 1 0 0.820131 1.281285 1.317259 12 6 0 1.412748 0.002893 -0.277031 13 1 0 1.803735 0.004096 -1.279358 14 6 0 0.979284 -1.204218 0.256929 15 1 0 0.824144 -1.276446 1.317438 16 1 0 1.306305 -2.123098 -0.197634 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5902896 4.0351735 2.4718201 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 231.7680751679 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999451 -0.000735 0.000550 -0.033104 Ang= -3.80 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.619320442 A.U. after 11 cycles NFock= 11 Conv=0.33D-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 0.000276075 0.000089472 0.000147109 2 1 -0.000005184 -0.000053916 -0.000155095 3 1 -0.000060201 -0.000008220 -0.000253981 4 6 -0.000344637 -0.000047038 -0.000077689 5 1 -0.000058567 0.000001191 0.000062433 6 6 0.000227084 -0.000123868 0.000056727 7 1 -0.000127394 0.000146843 0.000088450 8 1 0.000002706 -0.000014908 -0.000044135 9 6 0.000111802 -0.000062301 -0.000196925 10 1 0.000033738 0.000011119 0.000113396 11 1 -0.000023634 0.000037571 0.000036101 12 6 -0.000093081 0.000120431 -0.000247060 13 1 -0.000059696 0.000025865 0.000084475 14 6 0.000064400 -0.000120181 0.000456914 15 1 0.000016938 -0.000012781 0.000052361 16 1 0.000039651 0.000010723 -0.000123081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456914 RMS 0.000134540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000277863 RMS 0.000065989 Search for a saddle point. Step number 21 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 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 --- -0.09501 0.00830 0.01215 0.01451 0.01584 Eigenvalues --- 0.01819 0.01960 0.02362 0.02861 0.03032 Eigenvalues --- 0.03247 0.03804 0.04356 0.04480 0.05992 Eigenvalues --- 0.06587 0.07004 0.08178 0.08969 0.10035 Eigenvalues --- 0.10471 0.11965 0.12398 0.14081 0.14593 Eigenvalues --- 0.17361 0.19214 0.25682 0.27070 0.34125 Eigenvalues --- 0.36760 0.38773 0.39083 0.40000 0.40185 Eigenvalues --- 0.40301 0.40448 0.40559 0.41392 0.46632 Eigenvalues --- 0.48209 0.54786 Eigenvectors required to have negative eigenvalues: R4 A4 D2 R10 R9 1 -0.25670 -0.25083 0.24002 0.23406 0.22884 D16 A19 A13 D6 D23 1 0.20296 0.19871 0.19539 -0.18092 0.18016 RFO step: Lambda0=4.223367245D-07 Lambda=-5.29206094D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00168881 RMS(Int)= 0.00000365 Iteration 2 RMS(Cart)= 0.00000299 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 -0.00003 0.00000 0.00008 0.00008 2.03343 R2 2.02957 -0.00001 0.00000 0.00062 0.00062 2.03019 R3 2.62546 -0.00028 0.00000 0.00021 0.00021 2.62566 R4 4.51575 0.00024 0.00000 0.00388 0.00388 4.51964 R5 2.03306 -0.00001 0.00000 0.00001 0.00001 2.03307 R6 2.62564 0.00008 0.00000 -0.00067 -0.00067 2.62497 R7 2.03033 -0.00007 0.00000 -0.00065 -0.00065 2.02968 R8 2.03345 0.00000 0.00000 -0.00014 -0.00014 2.03331 R9 4.51921 0.00002 0.00000 0.00166 0.00167 4.52088 R10 4.52046 -0.00008 0.00000 -0.00074 -0.00074 4.51972 R11 5.87065 0.00000 0.00000 -0.00050 -0.00051 5.87015 R12 2.03334 0.00001 0.00000 -0.00002 -0.00002 2.03332 R13 2.02994 0.00002 0.00000 -0.00022 -0.00022 2.02971 R14 2.62562 0.00010 0.00000 -0.00051 -0.00051 2.62511 R15 2.03313 -0.00001 0.00000 -0.00001 -0.00001 2.03312 R16 2.62537 -0.00017 0.00000 0.00037 0.00037 2.62574 R17 2.02999 0.00002 0.00000 0.00014 0.00014 2.03014 R18 2.03346 -0.00004 0.00000 -0.00001 -0.00001 2.03345 A1 1.98779 -0.00010 0.00000 -0.00249 -0.00249 1.98529 A2 2.07732 0.00001 0.00000 -0.00119 -0.00120 2.07612 A3 2.07527 0.00005 0.00000 0.00067 0.00066 2.07593 A4 0.99779 0.00003 0.00000 -0.00147 -0.00147 0.99632 A5 2.06325 -0.00008 0.00000 -0.00075 -0.00075 2.06250 A6 2.10321 0.00007 0.00000 0.00044 0.00045 2.10365 A7 2.06251 0.00002 0.00000 0.00017 0.00017 2.06268 A8 2.07611 -0.00016 0.00000 -0.00282 -0.00282 2.07328 A9 2.07592 0.00006 0.00000 0.00109 0.00109 2.07701 A10 1.58098 0.00005 0.00000 -0.00025 -0.00026 1.58072 A11 1.98546 0.00007 0.00000 0.00165 0.00165 1.98711 A12 1.49146 0.00001 0.00000 0.00240 0.00240 1.49386 A13 0.99476 -0.00001 0.00000 0.00132 0.00132 0.99608 A14 1.49058 0.00006 0.00000 0.00351 0.00351 1.49409 A15 1.58143 -0.00004 0.00000 -0.00280 -0.00280 1.57863 A16 1.98656 0.00001 0.00000 -0.00014 -0.00014 1.98642 A17 2.07634 0.00002 0.00000 0.00050 0.00050 2.07683 A18 2.07529 -0.00006 0.00000 -0.00062 -0.00062 2.07467 A19 0.99529 -0.00004 0.00000 0.00028 0.00028 0.99556 A20 2.06196 0.00005 0.00000 0.00077 0.00077 2.06273 A21 2.10324 0.00000 0.00000 0.00107 0.00107 2.10430 A22 2.06283 -0.00004 0.00000 -0.00098 -0.00098 2.06185 A23 1.57953 -0.00003 0.00000 0.00046 0.00046 1.57999 A24 2.14086 0.00005 0.00000 -0.00193 -0.00193 2.13893 A25 1.49394 -0.00006 0.00000 -0.00261 -0.00261 1.49133 A26 2.07477 -0.00002 0.00000 0.00212 0.00212 2.07690 A27 2.07690 0.00003 0.00000 -0.00050 -0.00051 2.07640 A28 1.98615 0.00002 0.00000 0.00039 0.00038 1.98653 D1 -1.82276 -0.00010 0.00000 -0.00409 -0.00409 -1.82685 D2 1.87235 -0.00004 0.00000 0.00162 0.00162 1.87396 D3 0.31282 0.00007 0.00000 0.00366 0.00366 0.31648 D4 3.10041 0.00008 0.00000 0.00328 0.00328 3.10368 D5 2.87246 -0.00003 0.00000 -0.00271 -0.00271 2.86975 D6 -0.62313 -0.00002 0.00000 -0.00309 -0.00309 -0.62623 D7 -2.02972 0.00001 0.00000 0.00244 0.00244 -2.02728 D8 0.15888 -0.00002 0.00000 0.00462 0.00461 0.16349 D9 2.17567 -0.00003 0.00000 0.00290 0.00290 2.17857 D10 0.62830 -0.00001 0.00000 -0.00247 -0.00247 0.62583 D11 -3.10132 -0.00004 0.00000 -0.00207 -0.00207 -3.10339 D12 -1.61556 0.00000 0.00000 0.00049 0.00049 -1.61507 D13 -2.86715 -0.00001 0.00000 -0.00304 -0.00304 -2.87018 D14 -0.31358 -0.00005 0.00000 -0.00264 -0.00264 -0.31622 D15 1.17218 -0.00001 0.00000 -0.00008 -0.00008 1.17210 D16 -1.87564 -0.00001 0.00000 0.00148 0.00147 -1.87417 D17 1.82502 0.00002 0.00000 0.00118 0.00118 1.82620 D18 2.02803 -0.00003 0.00000 0.00113 0.00113 2.02916 D19 -2.17839 0.00003 0.00000 0.00218 0.00218 -2.17622 D20 -2.17892 0.00006 0.00000 0.00312 0.00312 -2.17580 D21 2.02709 0.00004 0.00000 0.00250 0.00250 2.02959 D22 1.82424 0.00005 0.00000 0.00229 0.00229 1.82653 D23 -1.87502 0.00002 0.00000 0.00201 0.00201 -1.87301 D24 1.16934 0.00001 0.00000 0.00173 0.00173 1.17107 D25 -1.61536 -0.00004 0.00000 -0.00076 -0.00076 -1.61612 D26 -0.31564 -0.00004 0.00000 -0.00071 -0.00071 -0.31636 D27 -3.10034 -0.00008 0.00000 -0.00321 -0.00321 -3.10355 D28 -2.87087 0.00000 0.00000 -0.00019 -0.00019 -2.87106 D29 0.62762 -0.00004 0.00000 -0.00269 -0.00269 0.62493 D30 1.61551 0.00003 0.00000 0.00151 0.00151 1.61702 D31 -0.62550 0.00001 0.00000 0.00259 0.00259 -0.62291 D32 3.10327 -0.00005 0.00000 -0.00121 -0.00121 3.10206 D33 -1.16901 -0.00002 0.00000 -0.00134 -0.00134 -1.17035 D34 2.87317 -0.00005 0.00000 -0.00025 -0.00025 2.87292 D35 0.31874 -0.00011 0.00000 -0.00405 -0.00405 0.31469 Item Value Threshold Converged? Maximum Force 0.000278 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.006518 0.001800 NO RMS Displacement 0.001690 0.001200 NO Predicted change in Energy=-2.434086D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.425808 2.333058 -0.175173 2 1 0 -0.981825 3.251653 -0.245148 3 1 0 -0.935746 1.485618 -0.594689 4 6 0 0.961534 2.380330 -0.235121 5 1 0 1.446024 3.323314 -0.052074 6 6 0 1.713490 1.219876 -0.103085 7 1 0 1.331719 0.306022 -0.518692 8 1 0 2.787120 1.289415 -0.117740 9 6 0 1.397966 0.736910 1.832972 10 1 0 1.954435 -0.181437 1.901705 11 1 0 1.906306 1.584521 2.253433 12 6 0 0.010865 0.689723 1.891756 13 1 0 -0.473831 -0.252824 1.706834 14 6 0 -0.741832 1.850340 1.761058 15 1 0 -0.362632 2.766353 2.174886 16 1 0 -1.815474 1.779413 1.773689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076043 0.000000 3 H 1.074331 1.800885 0.000000 4 C 1.389441 2.129777 2.128255 0.000000 5 H 2.121207 2.436568 3.056859 1.075852 0.000000 6 C 2.412668 3.378316 2.707535 1.389073 2.120988 7 H 2.704770 3.755536 2.557072 2.126077 3.055299 8 H 3.378668 4.251065 3.758418 2.129938 2.437128 9 C 3.147457 4.038059 3.449683 2.677370 3.200812 10 H 4.037532 5.001670 4.167038 3.480593 4.044628 11 H 3.449231 4.166958 4.024779 2.778274 2.924145 12 C 2.676458 3.480701 2.777036 2.878460 3.574068 13 H 3.198600 4.043470 2.921054 3.572808 4.423615 14 C 2.020365 2.458890 2.391688 2.677139 3.200596 15 H 2.390504 2.544696 3.104720 2.776790 2.922464 16 H 2.456777 2.634040 2.543512 3.479683 4.044059 6 7 8 9 10 6 C 0.000000 7 H 1.074062 0.000000 8 H 1.075979 1.801671 0.000000 9 C 2.020180 2.391731 2.457699 0.000000 10 H 2.457828 2.546314 2.633425 1.075985 0.000000 11 H 2.392347 3.106347 2.546641 1.074077 1.801288 12 C 2.675703 2.775274 3.479267 1.389148 2.129902 13 H 3.198285 2.919809 4.042446 2.121110 2.437118 14 C 3.146605 3.446998 4.037080 2.413220 3.379017 15 H 3.448336 4.022364 4.166343 2.708366 3.759374 16 H 4.035957 4.163017 5.000147 3.378835 4.251298 11 12 13 14 15 11 H 0.000000 12 C 2.127010 0.000000 13 H 3.056086 1.075881 0.000000 14 C 2.706608 1.389484 2.120864 0.000000 15 H 2.559488 2.128862 3.057264 1.074302 0.000000 16 H 3.757631 2.129994 2.436075 1.076057 1.801599 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 -0.984173 -1.200555 -0.256406 2 1 0 -1.315657 -2.117410 0.198965 3 1 0 -0.829859 -1.275304 -1.316965 4 6 0 -1.412552 0.008724 0.277153 5 1 0 -1.805585 0.011236 1.278640 6 6 0 -0.969194 1.212067 -0.256628 7 1 0 -0.814457 1.281721 -1.317201 8 1 0 -1.288435 2.133567 0.197963 9 6 0 0.984659 1.200893 0.256656 10 1 0 1.314853 2.118006 -0.198996 11 1 0 0.831486 1.274169 1.317227 12 6 0 1.411943 -0.008239 -0.277349 13 1 0 1.803227 -0.011180 -1.279551 14 6 0 0.969845 -1.212282 0.256969 15 1 0 0.813273 -1.285254 1.317292 16 1 0 1.287985 -2.133206 -0.199740 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5894472 4.0345546 2.4712901 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 231.7546291239 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000104 -0.000080 0.004155 Ang= 0.48 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) = -231.619320115 A.U. after 10 cycles NFock= 10 Conv=0.27D-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 0.000035107 -0.000015181 -0.000259446 2 1 -0.000023112 -0.000002000 0.000163862 3 1 0.000175161 -0.000025184 -0.000003570 4 6 -0.000162840 0.000219263 0.000101861 5 1 -0.000020159 0.000024201 0.000004064 6 6 -0.000011936 -0.000102683 -0.000134704 7 1 0.000084006 -0.000204699 -0.000011269 8 1 0.000002716 -0.000042848 0.000038353 9 6 -0.000057368 0.000075598 -0.000032354 10 1 0.000013971 -0.000000869 -0.000084212 11 1 0.000067557 0.000111287 0.000024470 12 6 -0.000320219 0.000175807 0.000152702 13 1 0.000025974 -0.000007037 0.000045040 14 6 0.000084753 -0.000028513 -0.000236072 15 1 0.000060959 -0.000210522 0.000190273 16 1 0.000045429 0.000033380 0.000041004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320219 RMS 0.000115644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000296806 RMS 0.000078969 Search for a saddle point. Step number 22 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 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 --- -0.09851 0.00154 0.01343 0.01436 0.01610 Eigenvalues --- 0.01830 0.02106 0.02811 0.02902 0.03142 Eigenvalues --- 0.03432 0.03885 0.04429 0.05028 0.06060 Eigenvalues --- 0.06862 0.07153 0.08416 0.08970 0.09945 Eigenvalues --- 0.10443 0.11931 0.12338 0.14084 0.14628 Eigenvalues --- 0.17329 0.19233 0.25684 0.27126 0.34178 Eigenvalues --- 0.36842 0.38775 0.39087 0.40029 0.40194 Eigenvalues --- 0.40302 0.40455 0.40612 0.41359 0.46704 Eigenvalues --- 0.48225 0.54761 Eigenvectors required to have negative eigenvalues: R4 A4 D2 R10 R9 1 -0.26942 -0.25107 0.24223 0.23987 0.23349 D16 A19 A13 D6 R16 1 0.19947 0.19550 0.19179 -0.18135 0.17593 RFO step: Lambda0=3.445097466D-08 Lambda=-1.20581825D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01186238 RMS(Int)= 0.00008401 Iteration 2 RMS(Cart)= 0.00010093 RMS(Int)= 0.00002741 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03343 0.00000 0.00000 0.00014 0.00014 2.03356 R2 2.03019 -0.00007 0.00000 -0.00037 -0.00040 2.02979 R3 2.62566 -0.00015 0.00000 -0.00110 -0.00110 2.62456 R4 4.51964 0.00004 0.00000 0.00353 0.00356 4.52320 R5 2.03307 0.00001 0.00000 -0.00011 -0.00011 2.03296 R6 2.62497 0.00019 0.00000 0.00191 0.00191 2.62688 R7 2.02968 0.00006 0.00000 0.00113 0.00115 2.03084 R8 2.03331 0.00000 0.00000 -0.00016 -0.00016 2.03314 R9 4.52088 -0.00001 0.00000 0.00613 0.00614 4.52702 R10 4.51972 0.00003 0.00000 0.00230 0.00231 4.52203 R11 5.87015 0.00006 0.00000 0.00921 0.00916 5.87930 R12 2.03332 0.00000 0.00000 -0.00018 -0.00018 2.03314 R13 2.02971 0.00006 0.00000 0.00177 0.00180 2.03151 R14 2.62511 0.00008 0.00000 0.00077 0.00077 2.62588 R15 2.03312 -0.00001 0.00000 -0.00018 -0.00018 2.03294 R16 2.62574 -0.00030 0.00000 -0.00243 -0.00243 2.62331 R17 2.03014 -0.00008 0.00000 -0.00057 -0.00057 2.02957 R18 2.03345 -0.00005 0.00000 -0.00044 -0.00044 2.03301 A1 1.98529 0.00001 0.00000 -0.00032 -0.00032 1.98498 A2 2.07612 0.00002 0.00000 0.00065 0.00066 2.07679 A3 2.07593 0.00002 0.00000 0.00043 0.00044 2.07637 A4 0.99632 0.00001 0.00000 -0.00071 -0.00074 0.99558 A5 2.06250 0.00002 0.00000 0.00067 0.00068 2.06318 A6 2.10365 -0.00006 0.00000 -0.00249 -0.00252 2.10113 A7 2.06268 0.00004 0.00000 0.00105 0.00107 2.06375 A8 2.07328 0.00016 0.00000 0.00313 0.00314 2.07642 A9 2.07701 -0.00001 0.00000 0.00293 0.00296 2.07997 A10 1.58072 -0.00012 0.00000 -0.01642 -0.01645 1.56427 A11 1.98711 -0.00009 0.00000 -0.00324 -0.00327 1.98384 A12 1.49386 -0.00002 0.00000 0.01142 0.01148 1.50534 A13 0.99608 -0.00002 0.00000 -0.00067 -0.00074 0.99534 A14 1.49409 -0.00010 0.00000 0.00681 0.00685 1.50094 A15 1.57863 0.00008 0.00000 -0.00866 -0.00871 1.56992 A16 1.98642 -0.00001 0.00000 0.00078 0.00076 1.98719 A17 2.07683 0.00000 0.00000 0.00342 0.00343 2.08027 A18 2.07467 0.00002 0.00000 -0.00436 -0.00433 2.07034 A19 0.99556 0.00000 0.00000 -0.00234 -0.00241 0.99316 A20 2.06273 0.00000 0.00000 0.00267 0.00268 2.06541 A21 2.10430 -0.00011 0.00000 -0.00496 -0.00499 2.09931 A22 2.06185 0.00011 0.00000 0.00317 0.00318 2.06503 A23 1.57999 0.00005 0.00000 0.00724 0.00720 1.58719 A24 2.13893 0.00011 0.00000 0.00263 0.00266 2.14159 A25 1.49133 0.00006 0.00000 -0.00391 -0.00389 1.48744 A26 2.07690 -0.00016 0.00000 -0.00628 -0.00629 2.07061 A27 2.07640 0.00001 0.00000 0.00157 0.00159 2.07798 A28 1.98653 0.00004 0.00000 0.00166 0.00166 1.98819 D1 -1.82685 0.00011 0.00000 0.00606 0.00604 -1.82082 D2 1.87396 0.00003 0.00000 0.00453 0.00448 1.87844 D3 0.31648 -0.00009 0.00000 -0.00480 -0.00480 0.31168 D4 3.10368 -0.00010 0.00000 -0.00698 -0.00700 3.09669 D5 2.86975 0.00000 0.00000 -0.00351 -0.00347 2.86628 D6 -0.62623 -0.00002 0.00000 -0.00568 -0.00567 -0.63190 D7 -2.02728 -0.00007 0.00000 0.00989 0.00991 -2.01737 D8 0.16349 -0.00018 0.00000 0.00884 0.00886 0.17235 D9 2.17857 -0.00007 0.00000 0.00880 0.00882 2.18739 D10 0.62583 -0.00004 0.00000 -0.01291 -0.01290 0.61293 D11 -3.10339 0.00004 0.00000 -0.00882 -0.00877 -3.11216 D12 -1.61507 -0.00005 0.00000 -0.00498 -0.00493 -1.62000 D13 -2.87018 -0.00006 0.00000 -0.01516 -0.01518 -2.88536 D14 -0.31622 0.00002 0.00000 -0.01107 -0.01104 -0.32727 D15 1.17210 -0.00007 0.00000 -0.00723 -0.00721 1.16489 D16 -1.87417 0.00006 0.00000 0.00761 0.00766 -1.86651 D17 1.82620 -0.00003 0.00000 0.00185 0.00187 1.82807 D18 2.02916 0.00002 0.00000 0.01849 0.01853 2.04769 D19 -2.17622 0.00001 0.00000 0.02244 0.02239 -2.15382 D20 -2.17580 -0.00002 0.00000 0.01994 0.01992 -2.15588 D21 2.02959 -0.00002 0.00000 0.01601 0.01601 2.04560 D22 1.82653 -0.00010 0.00000 0.00026 0.00028 1.82681 D23 -1.87301 -0.00008 0.00000 0.00120 0.00125 -1.87176 D24 1.17107 -0.00007 0.00000 -0.00368 -0.00367 1.16740 D25 -1.61612 -0.00008 0.00000 -0.00714 -0.00711 -1.62323 D26 -0.31636 0.00000 0.00000 -0.00653 -0.00651 -0.32287 D27 -3.10355 -0.00001 0.00000 -0.00999 -0.00995 -3.11350 D28 -2.87106 -0.00003 0.00000 -0.00649 -0.00650 -2.87756 D29 0.62493 -0.00003 0.00000 -0.00996 -0.00994 0.61499 D30 1.61702 -0.00007 0.00000 -0.00320 -0.00322 1.61380 D31 -0.62291 -0.00017 0.00000 -0.00878 -0.00877 -0.63167 D32 3.10206 0.00002 0.00000 -0.00371 -0.00373 3.09833 D33 -1.17035 -0.00005 0.00000 -0.00656 -0.00657 -1.17691 D34 2.87292 -0.00015 0.00000 -0.01214 -0.01211 2.86080 D35 0.31469 0.00004 0.00000 -0.00707 -0.00707 0.30762 Item Value Threshold Converged? Maximum Force 0.000297 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.038690 0.001800 NO RMS Displacement 0.011892 0.001200 NO Predicted change in Energy=-5.993281D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.421546 2.338261 -0.174227 2 1 0 -0.973966 3.259887 -0.233071 3 1 0 -0.935927 1.497904 -0.601951 4 6 0 0.965384 2.379754 -0.234515 5 1 0 1.454772 3.318932 -0.045357 6 6 0 1.709922 1.212737 -0.107760 7 1 0 1.318832 0.298856 -0.516159 8 1 0 2.784012 1.270877 -0.130016 9 6 0 1.398272 0.746381 1.833234 10 1 0 1.966064 -0.164173 1.910995 11 1 0 1.894460 1.604995 2.248289 12 6 0 0.011151 0.687047 1.890195 13 1 0 -0.467451 -0.258942 1.707546 14 6 0 -0.744960 1.843817 1.758783 15 1 0 -0.368468 2.755809 2.183050 16 1 0 -1.818237 1.770145 1.765575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076116 0.000000 3 H 1.074121 1.800584 0.000000 4 C 1.388859 2.129722 2.127829 0.000000 5 H 2.121059 2.436697 3.056368 1.075795 0.000000 6 C 2.411302 3.377837 2.706670 1.390084 2.122511 7 H 2.702777 3.755632 2.555194 2.129411 3.059574 8 H 3.378885 4.253138 3.756622 2.132589 2.443066 9 C 3.142565 4.026766 3.455922 2.670372 3.185956 10 H 4.038689 4.996497 4.183175 3.475074 4.027499 11 H 3.430765 4.138077 4.018262 2.761838 2.896846 12 C 2.678727 3.478250 2.786619 2.879273 3.571725 13 H 3.207591 4.050273 2.939346 3.575938 4.423663 14 C 2.021286 2.454624 2.393573 2.680623 3.204638 15 H 2.394561 2.541331 3.108145 2.786610 2.933788 16 H 2.456895 2.631864 2.541214 3.481455 4.048556 6 7 8 9 10 6 C 0.000000 7 H 1.074672 0.000000 8 H 1.075892 1.800190 0.000000 9 C 2.020413 2.392955 2.459618 0.000000 10 H 2.457002 2.554287 2.625668 1.075892 0.000000 11 H 2.395597 3.111193 2.561108 1.075031 1.802457 12 C 2.674695 2.766091 3.480067 1.389557 2.132297 13 H 3.194077 2.906339 4.035962 2.123062 2.443843 14 C 3.147807 3.438241 4.043447 2.409015 3.377106 15 H 3.456672 4.021110 4.182514 2.698433 3.748379 16 H 4.033360 4.148759 5.002322 3.376181 4.252490 11 12 13 14 15 11 H 0.000000 12 C 2.125491 0.000000 13 H 3.057006 1.075786 0.000000 14 C 2.695031 1.388198 2.121611 0.000000 15 H 2.539581 2.123594 3.053624 1.074001 0.000000 16 H 3.747587 2.129623 2.438275 1.075824 1.802123 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 -0.948486 -1.229447 -0.250025 2 1 0 -1.243960 -2.154060 0.214530 3 1 0 -0.801076 -1.306615 -1.311181 4 6 0 -1.411802 -0.031954 0.279387 5 1 0 -1.798931 -0.035654 1.283107 6 6 0 -1.005829 1.181128 -0.264628 7 1 0 -0.844844 1.248167 -1.325057 8 1 0 -1.355121 2.097467 0.177937 9 6 0 0.943449 1.226406 0.264839 10 1 0 1.245882 2.160275 -0.175578 11 1 0 0.782422 1.278291 1.326475 12 6 0 1.411762 0.037007 -0.280030 13 1 0 1.804358 0.053748 -1.281480 14 6 0 1.009568 -1.181652 0.249313 15 1 0 0.867102 -1.259829 1.310948 16 1 0 1.352200 -2.090723 -0.212844 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5950258 4.0327158 2.4740319 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 231.7983856776 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999880 -0.000204 -0.000234 -0.015476 Ang= -1.77 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4724649. 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) = -231.619286332 A.U. after 11 cycles NFock= 11 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 -0.000458715 0.000717391 -0.000096814 2 1 0.000101335 0.000000104 -0.000171296 3 1 0.000130806 -0.000277193 0.000186593 4 6 0.000033508 -0.000901073 -0.000240351 5 1 0.000155952 -0.000066631 -0.000180068 6 6 -0.000263027 0.000188233 0.000528099 7 1 -0.000077982 0.000519083 -0.000197482 8 1 0.000069060 0.000338593 0.000343176 9 6 0.000277413 0.000133155 0.000148782 10 1 -0.000103177 -0.000106972 -0.000056038 11 1 0.000076021 -0.000633809 -0.000236788 12 6 0.000455554 -0.000623754 0.000158589 13 1 0.000145672 -0.000036753 -0.000165326 14 6 -0.000282584 0.000159730 0.000230450 15 1 -0.000163380 0.000512322 -0.000386662 16 1 -0.000096457 0.000077576 0.000135137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000901073 RMS 0.000312185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001031125 RMS 0.000244805 Search for a saddle point. Step number 23 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.10521 0.00755 0.01308 0.01394 0.01590 Eigenvalues --- 0.01966 0.02133 0.02770 0.02904 0.03300 Eigenvalues --- 0.03443 0.03904 0.04470 0.04859 0.06100 Eigenvalues --- 0.06844 0.07414 0.08833 0.09323 0.09891 Eigenvalues --- 0.10419 0.11914 0.12319 0.14052 0.14651 Eigenvalues --- 0.17376 0.19227 0.25681 0.27115 0.34250 Eigenvalues --- 0.37072 0.38775 0.39091 0.40032 0.40204 Eigenvalues --- 0.40303 0.40459 0.40644 0.41361 0.46832 Eigenvalues --- 0.48260 0.54762 Eigenvectors required to have negative eigenvalues: R4 A4 D2 R10 R9 1 -0.29227 -0.24758 0.24224 0.24042 0.23826 D16 A19 A13 R16 D6 1 0.19353 0.19132 0.18950 0.17868 -0.17860 RFO step: Lambda0=5.192802243D-07 Lambda=-7.43555292D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01266179 RMS(Int)= 0.00009153 Iteration 2 RMS(Cart)= 0.00011250 RMS(Int)= 0.00003039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03356 -0.00004 0.00000 -0.00025 -0.00025 2.03331 R2 2.02979 0.00005 0.00000 -0.00005 -0.00006 2.02973 R3 2.62456 0.00016 0.00000 0.00041 0.00041 2.62497 R4 4.52320 0.00014 0.00000 -0.00413 -0.00410 4.51910 R5 2.03296 -0.00002 0.00000 0.00011 0.00011 2.03306 R6 2.62688 -0.00049 0.00000 -0.00122 -0.00121 2.62567 R7 2.03084 -0.00009 0.00000 -0.00085 -0.00082 2.03002 R8 2.03314 0.00008 0.00000 0.00020 0.00020 2.03334 R9 4.52702 -0.00012 0.00000 -0.00913 -0.00911 4.51792 R10 4.52203 -0.00007 0.00000 -0.00335 -0.00333 4.51870 R11 5.87930 -0.00021 0.00000 -0.01135 -0.01143 5.86788 R12 2.03314 0.00003 0.00000 0.00019 0.00019 2.03333 R13 2.03151 -0.00026 0.00000 -0.00157 -0.00153 2.02998 R14 2.62588 -0.00001 0.00000 -0.00018 -0.00018 2.62570 R15 2.03294 0.00000 0.00000 0.00012 0.00012 2.03306 R16 2.62331 0.00103 0.00000 0.00169 0.00168 2.62499 R17 2.02957 0.00023 0.00000 0.00026 0.00026 2.02983 R18 2.03301 0.00009 0.00000 0.00024 0.00024 2.03326 A1 1.98498 0.00021 0.00000 0.00173 0.00173 1.98671 A2 2.07679 0.00010 0.00000 0.00075 0.00076 2.07754 A3 2.07637 -0.00027 0.00000 -0.00205 -0.00205 2.07432 A4 0.99558 0.00023 0.00000 0.00043 0.00040 0.99597 A5 2.06318 -0.00005 0.00000 -0.00011 -0.00011 2.06307 A6 2.10113 0.00027 0.00000 0.00190 0.00187 2.10300 A7 2.06375 -0.00019 0.00000 -0.00098 -0.00096 2.06279 A8 2.07642 -0.00054 0.00000 -0.00089 -0.00088 2.07554 A9 2.07997 -0.00005 0.00000 -0.00321 -0.00318 2.07679 A10 1.56427 0.00064 0.00000 0.01607 0.01604 1.58031 A11 1.98384 0.00039 0.00000 0.00241 0.00239 1.98623 A12 1.50534 -0.00027 0.00000 -0.01381 -0.01376 1.49158 A13 0.99534 -0.00002 0.00000 0.00062 0.00054 0.99588 A14 1.50094 0.00010 0.00000 -0.00869 -0.00865 1.49229 A15 1.56992 -0.00018 0.00000 0.01084 0.01078 1.58070 A16 1.98719 0.00002 0.00000 -0.00091 -0.00093 1.98625 A17 2.08027 -0.00008 0.00000 -0.00349 -0.00347 2.07679 A18 2.07034 0.00007 0.00000 0.00487 0.00489 2.07523 A19 0.99316 -0.00001 0.00000 0.00315 0.00306 0.99622 A20 2.06541 -0.00022 0.00000 -0.00254 -0.00252 2.06289 A21 2.09931 0.00033 0.00000 0.00394 0.00390 2.10322 A22 2.06503 -0.00013 0.00000 -0.00204 -0.00203 2.06300 A23 1.58719 -0.00026 0.00000 -0.00839 -0.00844 1.57875 A24 2.14159 -0.00023 0.00000 0.00029 0.00030 2.14189 A25 1.48744 0.00010 0.00000 0.00668 0.00670 1.49414 A26 2.07061 0.00046 0.00000 0.00301 0.00300 2.07361 A27 2.07798 -0.00004 0.00000 -0.00057 -0.00054 2.07744 A28 1.98819 -0.00022 0.00000 -0.00149 -0.00150 1.98669 D1 -1.82082 -0.00022 0.00000 -0.00401 -0.00403 -1.82485 D2 1.87844 -0.00032 0.00000 -0.00506 -0.00511 1.87333 D3 0.31168 0.00009 0.00000 0.00395 0.00395 0.31563 D4 3.09669 0.00012 0.00000 0.00628 0.00626 3.10295 D5 2.86628 0.00022 0.00000 0.00530 0.00533 2.87161 D6 -0.63190 0.00025 0.00000 0.00763 0.00764 -0.62426 D7 -2.01737 0.00000 0.00000 -0.01337 -0.01334 -2.03071 D8 0.17235 0.00027 0.00000 -0.01609 -0.01608 0.15627 D9 2.18739 0.00002 0.00000 -0.01334 -0.01331 2.17408 D10 0.61293 0.00030 0.00000 0.01283 0.01285 0.62578 D11 -3.11216 0.00007 0.00000 0.01049 0.01054 -3.10162 D12 -1.62000 0.00012 0.00000 0.00383 0.00387 -1.61613 D13 -2.88536 0.00037 0.00000 0.01533 0.01532 -2.87003 D14 -0.32727 0.00013 0.00000 0.01299 0.01302 -0.31425 D15 1.16489 0.00018 0.00000 0.00633 0.00635 1.17124 D16 -1.86651 -0.00044 0.00000 -0.00763 -0.00757 -1.87408 D17 1.82807 -0.00010 0.00000 -0.00368 -0.00366 1.82441 D18 2.04769 -0.00018 0.00000 -0.01965 -0.01961 2.02809 D19 -2.15382 -0.00026 0.00000 -0.02353 -0.02358 -2.17740 D20 -2.15588 -0.00009 0.00000 -0.02183 -0.02186 -2.17774 D21 2.04560 -0.00002 0.00000 -0.01780 -0.01780 2.02780 D22 1.82681 0.00017 0.00000 -0.00182 -0.00180 1.82501 D23 -1.87176 0.00015 0.00000 -0.00226 -0.00219 -1.87395 D24 1.16740 0.00014 0.00000 0.00495 0.00495 1.17236 D25 -1.62323 0.00025 0.00000 0.00742 0.00745 -1.61579 D26 -0.32287 0.00012 0.00000 0.00868 0.00870 -0.31416 D27 -3.11350 0.00023 0.00000 0.01115 0.01119 -3.10231 D28 -2.87756 0.00010 0.00000 0.00812 0.00811 -2.86945 D29 0.61499 0.00021 0.00000 0.01059 0.01060 0.62559 D30 1.61380 0.00001 0.00000 0.00195 0.00193 1.61572 D31 -0.63167 0.00027 0.00000 0.00619 0.00619 -0.62549 D32 3.09833 -0.00003 0.00000 0.00495 0.00492 3.10325 D33 -1.17691 0.00013 0.00000 0.00452 0.00452 -1.17240 D34 2.86080 0.00039 0.00000 0.00876 0.00878 2.86958 D35 0.30762 0.00010 0.00000 0.00751 0.00751 0.31513 Item Value Threshold Converged? Maximum Force 0.001031 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.038443 0.001800 NO RMS Displacement 0.012642 0.001200 NO Predicted change in Energy=-3.712027D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.425787 2.332434 -0.175758 2 1 0 -0.983779 3.249864 -0.244368 3 1 0 -0.933051 1.483595 -0.595064 4 6 0 0.961184 2.380903 -0.234889 5 1 0 1.445328 3.323880 -0.050896 6 6 0 1.713476 1.220165 -0.103381 7 1 0 1.334023 0.305278 -0.519300 8 1 0 2.787112 1.290345 -0.115662 9 6 0 1.396912 0.737112 1.831736 10 1 0 1.953320 -0.181334 1.899726 11 1 0 1.906187 1.584652 2.251578 12 6 0 0.009536 0.690006 1.891497 13 1 0 -0.475403 -0.252777 1.708610 14 6 0 -0.741731 1.851005 1.760187 15 1 0 -0.359607 2.764632 2.176169 16 1 0 -1.815408 1.782526 1.774424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075984 0.000000 3 H 1.074087 1.801463 0.000000 4 C 1.389077 2.130273 2.126738 0.000000 5 H 2.121232 2.437923 3.056053 1.075851 0.000000 6 C 2.412224 3.378570 2.704672 1.389442 2.121386 7 H 2.706347 3.757444 2.556130 2.127937 3.056755 8 H 3.378207 4.251576 3.755901 2.130152 2.437180 9 C 3.146000 4.036313 3.446060 2.676350 3.199690 10 H 4.035692 4.999681 4.162584 3.479364 4.043453 11 H 3.448078 4.165883 4.021798 2.776611 2.922104 12 C 2.675933 3.478716 2.775111 2.878590 3.573749 13 H 3.199472 4.042408 2.920847 3.574527 4.424652 14 C 2.019772 2.456346 2.391402 2.676012 3.198845 15 H 2.392224 2.546378 3.106386 2.775777 2.920679 16 H 2.456960 2.630629 2.546053 3.479203 4.042272 6 7 8 9 10 6 C 0.000000 7 H 1.074240 0.000000 8 H 1.075998 1.801318 0.000000 9 C 2.019463 2.391194 2.455826 0.000000 10 H 2.456453 2.544013 2.631128 1.075991 0.000000 11 H 2.390778 3.105146 2.542925 1.074222 1.801313 12 C 2.676568 2.777449 3.479084 1.389461 2.130164 13 H 3.200634 2.923873 4.043909 2.121463 2.437279 14 C 3.146250 3.448781 4.035578 2.412399 3.378340 15 H 3.446650 4.022730 4.162674 2.704594 3.755632 16 H 4.036758 4.166815 4.999786 3.378635 4.251560 11 12 13 14 15 11 H 0.000000 12 C 2.127754 0.000000 13 H 3.056621 1.075850 0.000000 14 C 2.706267 1.389087 2.121200 0.000000 15 H 2.555751 2.126353 3.055614 1.074139 0.000000 16 H 3.757273 2.130194 2.437704 1.075952 1.801469 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 -0.974580 -1.207626 -0.257344 2 1 0 -1.296682 -2.128304 0.196907 3 1 0 -0.819409 -1.277984 -1.317832 4 6 0 -1.412315 -0.002699 0.277513 5 1 0 -1.804613 -0.003704 1.279290 6 6 0 -0.978794 1.204594 -0.256390 7 1 0 -0.824856 1.278140 -1.316996 8 1 0 -1.303632 2.123266 0.200003 9 6 0 0.974513 1.207857 0.256260 10 1 0 1.296956 2.127582 -0.199694 11 1 0 0.819851 1.280614 1.316797 12 6 0 1.412283 0.001961 -0.277382 13 1 0 1.805650 0.002206 -1.278739 14 6 0 0.978545 -1.204539 0.257215 15 1 0 0.824521 -1.275132 1.317907 16 1 0 1.304303 -2.123971 -0.196877 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910430 4.0357268 2.4723633 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 231.7845209817 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 0.000132 0.000284 0.011582 Ang= 1.33 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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) = -231.619321653 A.U. after 11 cycles NFock= 11 Conv=0.49D-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 -0.000059427 0.000062169 -0.000025040 2 1 0.000022425 0.000010071 -0.000021005 3 1 -0.000097599 -0.000054099 -0.000066406 4 6 0.000156814 -0.000059728 -0.000089215 5 1 -0.000006139 -0.000009345 0.000020622 6 6 0.000033238 0.000015682 0.000090700 7 1 -0.000057930 0.000058629 -0.000060604 8 1 0.000007699 0.000006864 -0.000059803 9 6 -0.000061098 0.000005213 -0.000038572 10 1 0.000001391 -0.000010944 0.000022344 11 1 -0.000054987 0.000016059 0.000069134 12 6 0.000099889 -0.000189239 0.000106093 13 1 0.000024911 -0.000000048 -0.000067340 14 6 0.000058481 0.000016121 0.000187502 15 1 -0.000046127 0.000149953 -0.000047998 16 1 -0.000021541 -0.000017358 -0.000020412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189239 RMS 0.000069130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149111 RMS 0.000043908 Search for a saddle point. Step number 24 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.10519 0.00957 0.01326 0.01414 0.01516 Eigenvalues --- 0.01819 0.02141 0.02860 0.03058 0.03297 Eigenvalues --- 0.03416 0.03994 0.04479 0.05126 0.06153 Eigenvalues --- 0.06857 0.07906 0.08914 0.09530 0.09891 Eigenvalues --- 0.10436 0.11884 0.12246 0.14064 0.14687 Eigenvalues --- 0.17632 0.19264 0.25716 0.27171 0.34260 Eigenvalues --- 0.37688 0.38795 0.39095 0.40073 0.40206 Eigenvalues --- 0.40306 0.40464 0.40672 0.41514 0.46871 Eigenvalues --- 0.48285 0.54795 Eigenvectors required to have negative eigenvalues: R4 A4 R9 D2 R10 1 -0.29267 -0.24641 0.24190 0.23864 0.23801 D16 A13 A19 R3 R16 1 0.19488 0.19087 0.19017 0.18050 0.18038 RFO step: Lambda0=1.028421727D-08 Lambda=-1.57737457D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00102549 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03331 0.00000 0.00000 0.00002 0.00002 2.03334 R2 2.02973 0.00006 0.00000 0.00022 0.00022 2.02995 R3 2.62497 0.00011 0.00000 0.00039 0.00039 2.62536 R4 4.51910 0.00012 0.00000 0.00079 0.00079 4.51988 R5 2.03306 -0.00001 0.00000 0.00000 0.00000 2.03306 R6 2.62567 -0.00007 0.00000 -0.00031 -0.00031 2.62536 R7 2.03002 -0.00001 0.00000 -0.00010 -0.00010 2.02992 R8 2.03334 0.00001 0.00000 0.00000 0.00000 2.03334 R9 4.51792 0.00005 0.00000 0.00230 0.00230 4.52022 R10 4.51870 0.00002 0.00000 0.00153 0.00153 4.52023 R11 5.86788 0.00001 0.00000 0.00226 0.00226 5.87014 R12 2.03333 0.00001 0.00000 0.00000 0.00000 2.03333 R13 2.02998 0.00001 0.00000 0.00004 0.00004 2.03002 R14 2.62570 -0.00008 0.00000 -0.00027 -0.00027 2.62543 R15 2.03306 0.00000 0.00000 -0.00001 -0.00001 2.03305 R16 2.62499 0.00015 0.00000 0.00043 0.00043 2.62543 R17 2.02983 0.00009 0.00000 0.00019 0.00019 2.03002 R18 2.03326 0.00002 0.00000 0.00008 0.00008 2.03333 A1 1.98671 0.00002 0.00000 -0.00019 -0.00019 1.98652 A2 2.07754 -0.00002 0.00000 -0.00042 -0.00042 2.07712 A3 2.07432 0.00001 0.00000 0.00027 0.00027 2.07459 A4 0.99597 0.00006 0.00000 -0.00001 -0.00002 0.99596 A5 2.06307 -0.00001 0.00000 -0.00015 -0.00015 2.06292 A6 2.10300 0.00001 0.00000 -0.00009 -0.00009 2.10291 A7 2.06279 0.00000 0.00000 0.00015 0.00015 2.06294 A8 2.07554 -0.00006 0.00000 -0.00096 -0.00096 2.07457 A9 2.07679 -0.00001 0.00000 0.00034 0.00034 2.07713 A10 1.58031 0.00005 0.00000 -0.00091 -0.00091 1.57940 A11 1.98623 0.00003 0.00000 0.00034 0.00034 1.98656 A12 1.49158 0.00004 0.00000 0.00165 0.00165 1.49323 A13 0.99588 0.00003 0.00000 0.00004 0.00004 0.99592 A14 1.49229 0.00002 0.00000 0.00085 0.00085 1.49314 A15 1.58070 0.00001 0.00000 -0.00114 -0.00114 1.57956 A16 1.98625 0.00003 0.00000 0.00046 0.00046 1.98671 A17 2.07679 -0.00002 0.00000 0.00028 0.00028 2.07708 A18 2.07523 -0.00002 0.00000 -0.00076 -0.00076 2.07447 A19 0.99622 0.00002 0.00000 -0.00030 -0.00030 0.99593 A20 2.06289 -0.00001 0.00000 -0.00005 -0.00005 2.06284 A21 2.10322 -0.00002 0.00000 -0.00010 -0.00010 2.10312 A22 2.06300 0.00002 0.00000 -0.00012 -0.00012 2.06289 A23 1.57875 -0.00001 0.00000 0.00060 0.00060 1.57935 A24 2.14189 -0.00005 0.00000 -0.00100 -0.00100 2.14089 A25 1.49414 -0.00003 0.00000 -0.00099 -0.00099 1.49315 A26 2.07361 0.00010 0.00000 0.00120 0.00120 2.07481 A27 2.07744 -0.00003 0.00000 -0.00036 -0.00036 2.07708 A28 1.98669 -0.00003 0.00000 -0.00022 -0.00022 1.98647 D1 -1.82485 -0.00004 0.00000 -0.00026 -0.00026 -1.82511 D2 1.87333 -0.00006 0.00000 0.00049 0.00049 1.87382 D3 0.31563 0.00001 0.00000 0.00026 0.00026 0.31589 D4 3.10295 0.00000 0.00000 0.00000 0.00000 3.10295 D5 2.87161 0.00005 0.00000 -0.00044 -0.00044 2.87117 D6 -0.62426 0.00003 0.00000 -0.00070 -0.00070 -0.62496 D7 -2.03071 0.00001 0.00000 0.00112 0.00112 -2.02959 D8 0.15627 0.00010 0.00000 0.00265 0.00265 0.15892 D9 2.17408 0.00003 0.00000 0.00150 0.00150 2.17558 D10 0.62578 0.00004 0.00000 -0.00071 -0.00071 0.62507 D11 -3.10162 -0.00002 0.00000 -0.00112 -0.00112 -3.10274 D12 -1.61613 0.00006 0.00000 0.00025 0.00025 -1.61588 D13 -2.87003 0.00002 0.00000 -0.00103 -0.00103 -2.87106 D14 -0.31425 -0.00004 0.00000 -0.00144 -0.00144 -0.31569 D15 1.17124 0.00004 0.00000 -0.00007 -0.00007 1.17117 D16 -1.87408 -0.00004 0.00000 0.00051 0.00051 -1.87356 D17 1.82441 0.00003 0.00000 0.00088 0.00088 1.82529 D18 2.02809 0.00004 0.00000 0.00160 0.00161 2.02969 D19 -2.17740 0.00002 0.00000 0.00197 0.00197 -2.17544 D20 -2.17774 0.00004 0.00000 0.00221 0.00221 -2.17553 D21 2.02780 0.00006 0.00000 0.00186 0.00186 2.02966 D22 1.82501 0.00001 0.00000 0.00022 0.00023 1.82523 D23 -1.87395 -0.00003 0.00000 0.00030 0.00030 -1.87365 D24 1.17236 0.00001 0.00000 -0.00096 -0.00096 1.17139 D25 -1.61579 0.00003 0.00000 -0.00010 -0.00010 -1.61588 D26 -0.31416 -0.00003 0.00000 -0.00129 -0.00129 -0.31546 D27 -3.10231 0.00000 0.00000 -0.00043 -0.00043 -3.10273 D28 -2.86945 -0.00001 0.00000 -0.00140 -0.00140 -2.87085 D29 0.62559 0.00001 0.00000 -0.00054 -0.00054 0.62505 D30 1.61572 0.00001 0.00000 0.00013 0.00013 1.61585 D31 -0.62549 0.00003 0.00000 0.00040 0.00040 -0.62508 D32 3.10325 -0.00003 0.00000 -0.00065 -0.00065 3.10260 D33 -1.17240 0.00004 0.00000 0.00098 0.00098 -1.17141 D34 2.86958 0.00006 0.00000 0.00126 0.00126 2.87084 D35 0.31513 0.00000 0.00000 0.00020 0.00020 0.31533 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.003300 0.001800 NO RMS Displacement 0.001026 0.001200 YES Predicted change in Energy=-7.835743D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.425517 2.332756 -0.175524 2 1 0 -0.982807 3.250639 -0.243975 3 1 0 -0.933538 1.484466 -0.595318 4 6 0 0.961661 2.380730 -0.234997 5 1 0 1.446059 3.323535 -0.050792 6 6 0 1.713369 1.219779 -0.103756 7 1 0 1.332277 0.305504 -0.519387 8 1 0 2.787051 1.288992 -0.117284 9 6 0 1.397174 0.737422 1.832402 10 1 0 1.954282 -0.180576 1.900726 11 1 0 1.905212 1.585708 2.252289 12 6 0 0.009951 0.689646 1.891837 13 1 0 -0.474486 -0.253180 1.707868 14 6 0 -0.741849 1.850576 1.760529 15 1 0 -0.361004 2.765063 2.176059 16 1 0 -1.815523 1.781226 1.773933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075996 0.000000 3 H 1.074201 1.801454 0.000000 4 C 1.389282 2.130206 2.127181 0.000000 5 H 2.121320 2.437626 3.056332 1.075850 0.000000 6 C 2.412199 3.378375 2.705145 1.389279 2.121331 7 H 2.705150 3.756233 2.555315 2.127157 3.056311 8 H 3.378377 4.251581 3.756263 2.130210 2.437631 9 C 3.146277 4.036324 3.447335 2.676616 3.199498 10 H 4.036223 4.999947 4.164386 3.479497 4.042958 11 H 3.447413 4.164611 4.022141 2.776498 2.921480 12 C 2.676457 3.479360 2.776301 2.879052 3.574015 13 H 3.199473 4.042874 2.921439 3.574175 4.424281 14 C 2.020115 2.456883 2.391819 2.676777 3.199599 15 H 2.391860 2.545385 3.106164 2.776751 2.921684 16 H 2.456967 2.631453 2.545450 3.479649 4.043050 6 7 8 9 10 6 C 0.000000 7 H 1.074188 0.000000 8 H 1.075996 1.801473 0.000000 9 C 2.020236 2.392002 2.457084 0.000000 10 H 2.457027 2.545606 2.631634 1.075992 0.000000 11 H 2.391998 3.106342 2.545693 1.074242 1.801600 12 C 2.676764 2.776709 3.479665 1.389318 2.130209 13 H 3.199734 2.921846 4.043154 2.121300 2.437495 14 C 3.146674 3.447791 4.036669 2.412405 3.378514 15 H 3.447968 4.022694 4.165148 2.705664 3.756748 16 H 4.036584 4.164819 5.000268 3.378515 4.251608 11 12 13 14 15 11 H 0.000000 12 C 2.127174 0.000000 13 H 3.056283 1.075846 0.000000 14 C 2.705350 1.389317 2.121331 0.000000 15 H 2.555861 2.127380 3.056448 1.074242 0.000000 16 H 3.756450 2.130211 2.437529 1.075994 1.801462 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 -0.974480 -1.207879 -0.256836 2 1 0 -1.296575 -2.128224 0.198121 3 1 0 -0.819907 -1.279100 -1.317469 4 6 0 -1.412518 -0.002663 0.277655 5 1 0 -1.804483 -0.003480 1.279561 6 6 0 -0.979306 1.204315 -0.256785 7 1 0 -0.825129 1.276210 -1.317417 8 1 0 -1.304918 2.123348 0.198321 9 6 0 0.974554 1.208007 0.256801 10 1 0 1.296641 2.128241 -0.198379 11 1 0 0.820058 1.279248 1.317485 12 6 0 1.412483 0.002658 -0.277575 13 1 0 1.804669 0.003458 -1.279391 14 6 0 0.979248 -1.204394 0.256779 15 1 0 0.824955 -1.276608 1.317427 16 1 0 1.304812 -2.123360 -0.198493 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909145 4.0341824 2.4718730 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 231.7662988254 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\chair_ts_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 -0.000054 -0.000114 Ang= -0.01 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) = -231.619322419 A.U. after 9 cycles NFock= 9 Conv=0.63D-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 -0.000016180 0.000026394 -0.000021590 2 1 0.000001931 -0.000000317 0.000001380 3 1 -0.000020721 -0.000011069 -0.000030465 4 6 -0.000000978 -0.000012413 0.000013963 5 1 -0.000000092 -0.000002887 -0.000001953 6 6 0.000002758 0.000036787 -0.000008688 7 1 0.000001495 -0.000037693 -0.000020115 8 1 -0.000003061 -0.000001515 0.000006245 9 6 -0.000060327 0.000029272 0.000031741 10 1 0.000005241 0.000008165 0.000005730 11 1 0.000026213 -0.000020450 0.000005448 12 6 0.000030553 0.000007688 0.000016815 13 1 -0.000005776 0.000003668 -0.000012473 14 6 0.000036048 -0.000010302 -0.000005382 15 1 0.000001928 -0.000011102 0.000018244 16 1 0.000000966 -0.000004227 0.000001102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060327 RMS 0.000018678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037008 RMS 0.000011655 Search for a saddle point. Step number 25 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.10536 0.00701 0.01413 0.01481 0.01643 Eigenvalues --- 0.01850 0.02240 0.02835 0.03039 0.03303 Eigenvalues --- 0.03433 0.04143 0.04504 0.05184 0.06260 Eigenvalues --- 0.06898 0.07965 0.08914 0.09711 0.09932 Eigenvalues --- 0.10453 0.11797 0.12227 0.14055 0.14755 Eigenvalues --- 0.17742 0.19276 0.25780 0.27200 0.34269 Eigenvalues --- 0.37770 0.38794 0.39097 0.40076 0.40208 Eigenvalues --- 0.40309 0.40464 0.40685 0.41513 0.46929 Eigenvalues --- 0.48290 0.54816 Eigenvectors required to have negative eigenvalues: R4 A4 R9 R10 D2 1 -0.29582 -0.24548 0.24131 0.23934 0.23481 D16 A13 A19 R16 R3 1 0.19334 0.18985 0.18978 0.18186 0.18073 RFO step: Lambda0=2.282466716D-10 Lambda=-1.43429307D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042949 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03334 0.00000 0.00000 0.00001 0.00001 2.03335 R2 2.02995 0.00001 0.00000 0.00002 0.00002 2.02996 R3 2.62536 0.00001 0.00000 -0.00002 -0.00002 2.62534 R4 4.51988 0.00003 0.00000 0.00040 0.00040 4.52028 R5 2.03306 0.00000 0.00000 -0.00001 -0.00001 2.03306 R6 2.62536 0.00000 0.00000 0.00004 0.00004 2.62539 R7 2.02992 0.00002 0.00000 0.00022 0.00022 2.03014 R8 2.03334 0.00000 0.00000 0.00000 0.00000 2.03333 R9 4.52022 0.00001 0.00000 0.00049 0.00049 4.52071 R10 4.52023 0.00002 0.00000 0.00051 0.00051 4.52073 R11 5.87014 0.00001 0.00000 0.00072 0.00072 5.87085 R12 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R13 2.03002 -0.00001 0.00000 -0.00004 -0.00004 2.02999 R14 2.62543 -0.00004 0.00000 -0.00007 -0.00007 2.62536 R15 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R16 2.62543 -0.00002 0.00000 -0.00012 -0.00012 2.62531 R17 2.03002 0.00000 0.00000 -0.00002 -0.00002 2.03000 R18 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 A1 1.98652 -0.00001 0.00000 -0.00024 -0.00024 1.98628 A2 2.07712 0.00000 0.00000 -0.00012 -0.00012 2.07700 A3 2.07459 0.00001 0.00000 0.00044 0.00044 2.07503 A4 0.99596 0.00000 0.00000 -0.00001 -0.00001 0.99595 A5 2.06292 0.00000 0.00000 -0.00009 -0.00009 2.06282 A6 2.10291 0.00001 0.00000 0.00020 0.00020 2.10311 A7 2.06294 -0.00001 0.00000 -0.00012 -0.00012 2.06282 A8 2.07457 0.00001 0.00000 0.00012 0.00012 2.07470 A9 2.07713 0.00000 0.00000 0.00004 0.00004 2.07717 A10 1.57940 0.00001 0.00000 -0.00004 -0.00004 1.57936 A11 1.98656 -0.00001 0.00000 -0.00007 -0.00007 1.98650 A12 1.49323 -0.00001 0.00000 -0.00021 -0.00021 1.49302 A13 0.99592 0.00000 0.00000 -0.00013 -0.00013 0.99578 A14 1.49314 0.00000 0.00000 0.00021 0.00021 1.49335 A15 1.57956 0.00000 0.00000 -0.00044 -0.00044 1.57912 A16 1.98671 -0.00002 0.00000 -0.00043 -0.00043 1.98628 A17 2.07708 0.00000 0.00000 0.00008 0.00008 2.07715 A18 2.07447 0.00002 0.00000 0.00038 0.00038 2.07485 A19 0.99593 0.00001 0.00000 -0.00014 -0.00014 0.99579 A20 2.06284 0.00001 0.00000 0.00000 0.00000 2.06284 A21 2.10312 -0.00001 0.00000 -0.00004 -0.00004 2.10308 A22 2.06289 0.00000 0.00000 -0.00001 -0.00001 2.06288 A23 1.57935 0.00003 0.00000 0.00060 0.00060 1.57995 A24 2.14089 0.00001 0.00000 0.00004 0.00004 2.14093 A25 1.49315 -0.00002 0.00000 -0.00045 -0.00045 1.49270 A26 2.07481 -0.00002 0.00000 -0.00017 -0.00017 2.07464 A27 2.07708 0.00000 0.00000 -0.00004 -0.00004 2.07704 A28 1.98647 0.00001 0.00000 0.00008 0.00008 1.98655 D1 -1.82511 -0.00002 0.00000 -0.00006 -0.00006 -1.82517 D2 1.87382 -0.00003 0.00000 -0.00014 -0.00014 1.87368 D3 0.31589 -0.00001 0.00000 -0.00031 -0.00031 0.31559 D4 3.10295 -0.00001 0.00000 -0.00040 -0.00040 3.10255 D5 2.87117 0.00000 0.00000 -0.00024 -0.00024 2.87093 D6 -0.62496 0.00000 0.00000 -0.00033 -0.00033 -0.62529 D7 -2.02959 0.00000 0.00000 0.00070 0.00070 -2.02889 D8 0.15892 0.00000 0.00000 0.00097 0.00097 0.15989 D9 2.17558 0.00000 0.00000 0.00078 0.00078 2.17636 D10 0.62507 -0.00001 0.00000 -0.00020 -0.00020 0.62487 D11 -3.10274 0.00000 0.00000 -0.00004 -0.00004 -3.10278 D12 -1.61588 0.00000 0.00000 -0.00031 -0.00031 -1.61618 D13 -2.87106 -0.00001 0.00000 -0.00029 -0.00029 -2.87135 D14 -0.31569 0.00000 0.00000 -0.00012 -0.00012 -0.31581 D15 1.17117 0.00000 0.00000 -0.00039 -0.00039 1.17078 D16 -1.87356 0.00000 0.00000 -0.00007 -0.00007 -1.87364 D17 1.82529 -0.00001 0.00000 -0.00026 -0.00026 1.82503 D18 2.02969 -0.00001 0.00000 0.00006 0.00006 2.02975 D19 -2.17544 -0.00001 0.00000 0.00012 0.00012 -2.17532 D20 -2.17553 0.00000 0.00000 0.00024 0.00024 -2.17529 D21 2.02966 -0.00001 0.00000 0.00013 0.00013 2.02979 D22 1.82523 0.00000 0.00000 0.00011 0.00011 1.82534 D23 -1.87365 0.00000 0.00000 0.00017 0.00017 -1.87348 D24 1.17139 -0.00001 0.00000 -0.00047 -0.00047 1.17092 D25 -1.61588 -0.00001 0.00000 -0.00031 -0.00031 -1.61620 D26 -0.31546 0.00000 0.00000 -0.00046 -0.00046 -0.31592 D27 -3.10273 0.00000 0.00000 -0.00030 -0.00030 -3.10303 D28 -2.87085 0.00000 0.00000 -0.00037 -0.00037 -2.87123 D29 0.62505 0.00000 0.00000 -0.00021 -0.00021 0.62484 D30 1.61585 0.00001 0.00000 0.00029 0.00029 1.61615 D31 -0.62508 -0.00001 0.00000 -0.00011 -0.00011 -0.62519 D32 3.10260 0.00001 0.00000 0.00011 0.00011 3.10271 D33 -1.17141 0.00001 0.00000 0.00045 0.00045 -1.17096 D34 2.87084 -0.00001 0.00000 0.00005 0.00005 2.87089 D35 0.31533 0.00001 0.00000 0.00027 0.00027 0.31560 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001417 0.001800 YES RMS Displacement 0.000430 0.001200 YES Predicted change in Energy=-7.159883D-08 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) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,14) 2.3918 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0758 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,11) 2.392 -DE/DX = 0.0 ! ! R10 R(7,9) 2.392 -DE/DX = 0.0 ! ! R11 R(7,11) 3.1063 -DE/DX = 0.0 ! ! R12 R(9,10) 1.076 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R14 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0758 -DE/DX = 0.0 ! ! R16 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R18 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8189 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0101 -DE/DX = 0.0 ! ! A3 A(3,1,4) 118.8654 -DE/DX = 0.0 ! ! A4 A(1,3,14) 57.0643 -DE/DX = 0.0 ! ! A5 A(1,4,5) 118.1965 -DE/DX = 0.0 ! ! A6 A(1,4,6) 120.488 -DE/DX = 0.0 ! ! A7 A(5,4,6) 118.1978 -DE/DX = 0.0 ! ! A8 A(4,6,7) 118.8643 -DE/DX = 0.0 ! ! A9 A(4,6,8) 119.0107 -DE/DX = 0.0 ! ! A10 A(4,6,11) 90.493 -DE/DX = 0.0 ! ! A11 A(7,6,8) 113.8218 -DE/DX = 0.0 ! ! A12 A(8,6,11) 85.5559 -DE/DX = 0.0 ! ! A13 A(6,7,9) 57.0619 -DE/DX = 0.0 ! ! A14 A(7,9,10) 85.5508 -DE/DX = 0.0 ! ! A15 A(7,9,12) 90.502 -DE/DX = 0.0 ! ! A16 A(10,9,11) 113.8301 -DE/DX = 0.0 ! ! A17 A(10,9,12) 119.0077 -DE/DX = 0.0 ! ! A18 A(11,9,12) 118.8585 -DE/DX = 0.0 ! ! A19 A(6,11,9) 57.0624 -DE/DX = 0.0 ! ! A20 A(9,12,13) 118.1919 -DE/DX = 0.0 ! ! A21 A(9,12,14) 120.4998 -DE/DX = 0.0 ! ! A22 A(13,12,14) 118.1948 -DE/DX = 0.0 ! ! A23 A(3,14,12) 90.4901 -DE/DX = 0.0 ! ! A24 A(3,14,15) 122.664 -DE/DX = 0.0 ! ! A25 A(3,14,16) 85.5513 -DE/DX = 0.0 ! ! A26 A(12,14,15) 118.8778 -DE/DX = 0.0 ! ! A27 A(12,14,16) 119.0077 -DE/DX = 0.0 ! ! A28 A(15,14,16) 113.8165 -DE/DX = 0.0 ! ! D1 D(2,1,3,14) -104.5712 -DE/DX = 0.0 ! ! D2 D(4,1,3,14) 107.3618 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) 18.0993 -DE/DX = 0.0 ! ! D4 D(2,1,4,6) 177.7858 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 164.506 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -35.8075 -DE/DX = 0.0 ! ! D7 D(1,3,14,12) -116.287 -DE/DX = 0.0 ! ! D8 D(1,3,14,15) 9.1054 -DE/DX = 0.0 ! ! D9 D(1,3,14,16) 124.6517 -DE/DX = 0.0 ! ! D10 D(1,4,6,7) 35.8141 -DE/DX = 0.0 ! ! D11 D(1,4,6,8) -177.7739 -DE/DX = 0.0 ! ! D12 D(1,4,6,11) -92.5829 -DE/DX = 0.0 ! ! D13 D(5,4,6,7) -164.4996 -DE/DX = 0.0 ! ! D14 D(5,4,6,8) -18.0876 -DE/DX = 0.0 ! ! D15 D(5,4,6,11) 67.1034 -DE/DX = 0.0 ! ! D16 D(4,6,7,9) -107.3473 -DE/DX = 0.0 ! ! D17 D(8,6,7,9) 104.5812 -DE/DX = 0.0 ! ! D18 D(4,6,11,9) 116.2927 -DE/DX = 0.0 ! ! D19 D(8,6,11,9) -124.6434 -DE/DX = 0.0 ! ! D20 D(6,7,9,10) -124.6489 -DE/DX = 0.0 ! ! D21 D(6,7,9,12) 116.2909 -DE/DX = 0.0 ! ! D22 D(10,9,11,6) 104.578 -DE/DX = 0.0 ! ! D23 D(12,9,11,6) -107.3523 -DE/DX = 0.0 ! ! D24 D(7,9,12,13) 67.116 -DE/DX = 0.0 ! ! D25 D(7,9,12,14) -92.5832 -DE/DX = 0.0 ! ! D26 D(10,9,12,13) -18.0743 -DE/DX = 0.0 ! ! D27 D(10,9,12,14) -177.7735 -DE/DX = 0.0 ! ! D28 D(11,9,12,13) -164.4879 -DE/DX = 0.0 ! ! D29 D(11,9,12,14) 35.8129 -DE/DX = 0.0 ! ! D30 D(9,12,14,3) 92.5816 -DE/DX = 0.0 ! ! D31 D(9,12,14,15) -35.8146 -DE/DX = 0.0 ! ! D32 D(9,12,14,16) 177.7658 -DE/DX = 0.0 ! ! D33 D(13,12,14,3) -67.117 -DE/DX = 0.0 ! ! D34 D(13,12,14,15) 164.4868 -DE/DX = 0.0 ! ! D35 D(13,12,14,16) 18.0672 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.425517 2.332756 -0.175524 2 1 0 -0.982807 3.250639 -0.243975 3 1 0 -0.933538 1.484466 -0.595318 4 6 0 0.961661 2.380730 -0.234997 5 1 0 1.446059 3.323535 -0.050792 6 6 0 1.713369 1.219779 -0.103756 7 1 0 1.332277 0.305504 -0.519387 8 1 0 2.787051 1.288992 -0.117284 9 6 0 1.397174 0.737422 1.832402 10 1 0 1.954282 -0.180576 1.900726 11 1 0 1.905212 1.585708 2.252289 12 6 0 0.009951 0.689646 1.891837 13 1 0 -0.474486 -0.253180 1.707868 14 6 0 -0.741849 1.850576 1.760529 15 1 0 -0.361004 2.765063 2.176059 16 1 0 -1.815523 1.781226 1.773933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075996 0.000000 3 H 1.074201 1.801454 0.000000 4 C 1.389282 2.130206 2.127181 0.000000 5 H 2.121320 2.437626 3.056332 1.075850 0.000000 6 C 2.412199 3.378375 2.705145 1.389279 2.121331 7 H 2.705150 3.756233 2.555315 2.127157 3.056311 8 H 3.378377 4.251581 3.756263 2.130210 2.437631 9 C 3.146277 4.036324 3.447335 2.676616 3.199498 10 H 4.036223 4.999947 4.164386 3.479497 4.042958 11 H 3.447413 4.164611 4.022141 2.776498 2.921480 12 C 2.676457 3.479360 2.776301 2.879052 3.574015 13 H 3.199473 4.042874 2.921439 3.574175 4.424281 14 C 2.020115 2.456883 2.391819 2.676777 3.199599 15 H 2.391860 2.545385 3.106164 2.776751 2.921684 16 H 2.456967 2.631453 2.545450 3.479649 4.043050 6 7 8 9 10 6 C 0.000000 7 H 1.074188 0.000000 8 H 1.075996 1.801473 0.000000 9 C 2.020236 2.392002 2.457084 0.000000 10 H 2.457027 2.545606 2.631634 1.075992 0.000000 11 H 2.391998 3.106342 2.545693 1.074242 1.801600 12 C 2.676764 2.776709 3.479665 1.389318 2.130209 13 H 3.199734 2.921846 4.043154 2.121300 2.437495 14 C 3.146674 3.447791 4.036669 2.412405 3.378514 15 H 3.447968 4.022694 4.165148 2.705664 3.756748 16 H 4.036584 4.164819 5.000268 3.378515 4.251608 11 12 13 14 15 11 H 0.000000 12 C 2.127174 0.000000 13 H 3.056283 1.075846 0.000000 14 C 2.705350 1.389317 2.121331 0.000000 15 H 2.555861 2.127380 3.056448 1.074242 0.000000 16 H 3.756450 2.130211 2.437529 1.075994 1.801462 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 -0.974480 -1.207879 -0.256836 2 1 0 -1.296575 -2.128224 0.198121 3 1 0 -0.819907 -1.279100 -1.317469 4 6 0 -1.412518 -0.002663 0.277655 5 1 0 -1.804483 -0.003480 1.279561 6 6 0 -0.979306 1.204315 -0.256785 7 1 0 -0.825129 1.276210 -1.317417 8 1 0 -1.304918 2.123348 0.198321 9 6 0 0.974554 1.208007 0.256801 10 1 0 1.296641 2.128241 -0.198379 11 1 0 0.820058 1.279248 1.317485 12 6 0 1.412483 0.002658 -0.277575 13 1 0 1.804669 0.003458 -1.279391 14 6 0 0.979248 -1.204394 0.256779 15 1 0 0.824955 -1.276608 1.317427 16 1 0 1.304812 -2.123360 -0.198493 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909145 4.0341824 2.4718730 ********************************************************************** 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 -- -11.17062 -11.16999 -11.16991 -11.16970 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10056 -1.03224 -0.95524 -0.87200 Alpha occ. eigenvalues -- -0.76461 -0.74766 -0.65472 -0.63081 -0.60683 Alpha occ. eigenvalues -- -0.57219 -0.52888 -0.50795 -0.50754 -0.50296 Alpha occ. eigenvalues -- -0.47902 -0.33716 -0.28102 Alpha virt. eigenvalues -- 0.14409 0.20685 0.28004 0.28800 0.30972 Alpha virt. eigenvalues -- 0.32783 0.33094 0.34114 0.37756 0.38021 Alpha virt. eigenvalues -- 0.38455 0.38828 0.41865 0.53026 0.53982 Alpha virt. eigenvalues -- 0.57308 0.57352 0.88005 0.88845 0.89370 Alpha virt. eigenvalues -- 0.93601 0.97948 0.98264 1.06955 1.07131 Alpha virt. eigenvalues -- 1.07490 1.09161 1.12133 1.14699 1.20025 Alpha virt. eigenvalues -- 1.26121 1.28947 1.29576 1.31545 1.33178 Alpha virt. eigenvalues -- 1.34294 1.38374 1.40630 1.41957 1.43381 Alpha virt. eigenvalues -- 1.45974 1.48867 1.61265 1.62734 1.67690 Alpha virt. eigenvalues -- 1.77727 1.95859 2.00057 2.28240 2.30831 Alpha virt. eigenvalues -- 2.75440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373343 0.387645 0.397095 0.438433 -0.042369 -0.112909 2 H 0.387645 0.471744 -0.024072 -0.044468 -0.002377 0.003387 3 H 0.397095 -0.024072 0.474401 -0.049742 0.002274 0.000554 4 C 0.438433 -0.044468 -0.049742 5.303832 0.407687 0.438455 5 H -0.042369 -0.002377 0.002274 0.407687 0.468719 -0.042365 6 C -0.112909 0.003387 0.000554 0.438455 -0.042365 5.373240 7 H 0.000553 -0.000042 0.001857 -0.049745 0.002274 0.397094 8 H 0.003387 -0.000062 -0.000042 -0.044471 -0.002377 0.387645 9 C -0.018455 0.000187 0.000462 -0.055848 0.000216 0.093272 10 H 0.000187 0.000000 -0.000011 0.001084 -0.000016 -0.010553 11 H 0.000461 -0.000011 -0.000005 -0.006398 0.000398 -0.021024 12 C -0.055868 0.001085 -0.006400 -0.052652 0.000010 -0.055809 13 H 0.000216 -0.000016 0.000398 0.000010 0.000004 0.000216 14 C 0.093304 -0.010562 -0.021035 -0.055823 0.000216 -0.018438 15 H -0.021033 -0.000565 0.000961 -0.006395 0.000398 0.000461 16 H -0.010553 -0.000292 -0.000563 0.001085 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000553 0.003387 -0.018455 0.000187 0.000461 -0.055868 2 H -0.000042 -0.000062 0.000187 0.000000 -0.000011 0.001085 3 H 0.001857 -0.000042 0.000462 -0.000011 -0.000005 -0.006400 4 C -0.049745 -0.044471 -0.055848 0.001084 -0.006398 -0.052652 5 H 0.002274 -0.002377 0.000216 -0.000016 0.000398 0.000010 6 C 0.397094 0.387645 0.093272 -0.010553 -0.021024 -0.055809 7 H 0.474384 -0.024072 -0.021021 -0.000563 0.000960 -0.006394 8 H -0.024072 0.471737 -0.010550 -0.000292 -0.000564 0.001084 9 C -0.021021 -0.010550 5.373282 0.387644 0.397094 0.438439 10 H -0.000563 -0.000292 0.387644 0.471727 -0.024061 -0.044474 11 H 0.000960 -0.000564 0.397094 -0.024061 0.474399 -0.049755 12 C -0.006394 0.001084 0.438439 -0.044474 -0.049755 5.303823 13 H 0.000398 -0.000016 -0.042373 -0.002377 0.002275 0.407685 14 C 0.000461 0.000187 -0.112843 0.003385 0.000557 0.438430 15 H -0.000005 -0.000011 0.000557 -0.000042 0.001855 -0.049713 16 H -0.000011 0.000000 0.003385 -0.000062 -0.000042 -0.044476 13 14 15 16 1 C 0.000216 0.093304 -0.021033 -0.010553 2 H -0.000016 -0.010562 -0.000565 -0.000292 3 H 0.000398 -0.021035 0.000961 -0.000563 4 C 0.000010 -0.055823 -0.006395 0.001085 5 H 0.000004 0.000216 0.000398 -0.000016 6 C 0.000216 -0.018438 0.000461 0.000187 7 H 0.000398 0.000461 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 C -0.042373 -0.112843 0.000557 0.003385 10 H -0.002377 0.003385 -0.000042 -0.000062 11 H 0.002275 0.000557 0.001855 -0.000042 12 C 0.407685 0.438430 -0.049713 -0.044476 13 H 0.468719 -0.042368 0.002273 -0.002377 14 C -0.042368 5.373264 0.397084 0.387637 15 H 0.002273 0.397084 0.474379 -0.024077 16 H -0.002377 0.387637 -0.024077 0.471753 Mulliken charges: 1 1 C -0.433437 2 H 0.218420 3 H 0.223868 4 C -0.225045 5 H 0.207324 6 C -0.433413 7 H 0.223872 8 H 0.218418 9 C -0.433448 10 H 0.218424 11 H 0.223859 12 C -0.225016 13 H 0.207334 14 C -0.433454 15 H 0.223872 16 H 0.218423 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008850 4 C -0.017721 6 C 0.008877 9 C 0.008835 12 C -0.017682 14 C 0.008840 Electronic spatial extent (au): = 569.8473 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0001 Z= -0.0002 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3746 YY= -35.6422 ZZ= -36.8777 XY= -0.0175 XZ= -2.0272 YZ= -0.0047 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4098 YY= 3.3226 ZZ= 2.0872 XY= -0.0175 XZ= -2.0272 YZ= -0.0047 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0015 YYY= -0.0004 ZZZ= 0.0005 XYY= -0.0002 XXY= 0.0009 XXZ= -0.0015 XZZ= -0.0002 YZZ= -0.0003 YYZ= -0.0005 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5919 YYYY= -308.1995 ZZZZ= -86.4957 XXXY= -0.1190 XXXZ= -13.2460 YYYX= -0.0374 YYYZ= -0.0258 ZZZX= -2.6581 ZZZY= -0.0075 XXYY= -111.4718 XXZZ= -73.4583 YYZZ= -68.8278 XXYZ= -0.0108 YYXZ= -4.0277 ZZXY= -0.0050 N-N= 2.317662988254D+02 E-N=-1.001873545243D+03 KE= 2.312269590599D+02 1|1| IMPERIAL COLLEGE-CHWS-290|FTS|RHF|3-21G|C6H10|PN813|13-Oct-2015|0 ||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral=g rid=ultrafine||Title Card Required||0,1|C,-0.4255174097,2.3327557436,- 0.1755243003|H,-0.9828070523,3.2506390573,-0.2439748269|H,-0.933537932 6,1.4844658014,-0.5953181801|C,0.9616612102,2.3807301371,-0.2349971704 |H,1.4460588244,3.3235346919,-0.0507923443|C,1.7133689026,1.219779293, -0.1037556521|H,1.3322772755,0.3055037172,-0.5193866369|H,2.7870510244 ,1.2889924403,-0.1172838837|C,1.3971743104,0.7374223821,1.8324019375|H ,1.9542824056,-0.1805760321,1.9007262276|H,1.9052120918,1.5857079737,2 .2522887941|C,0.0099508163,0.6896463504,1.8918370183|H,-0.4744860694,- 0.2531799973,1.7078676519|C,-0.7418493984,1.850575674,1.7605290523|H,- 0.3610044584,2.7650632549,2.1760591272|H,-1.8155227804,1.7812255225,1. 7739333358||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193224|RMSD=6. 307e-009|RMSF=1.868e-005|Dipole=-0.0000792,-0.0000666,0.0000267|Quadru pole=2.1921657,1.6624319,-3.8545976,-0.4706271,0.9853448,1.4863868|PG= C01 [X(C6H10)]||@ THERE ARE TWO THINGS THAT EVERYBODY THINKS THEY CAN DO BETTER THAN ANYONE ELSE - PUNCH THE FIRE, AND EDIT A DAILY PAPER. -- UNCLE ESEK, "CENTURY MAGAZINE", 1885 Job cpu time: 0 days 0 hours 2 minutes 15.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 13 13:29:07 2015. 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=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\chair_ts_opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4255174097,2.3327557436,-0.1755243003 H,0,-0.9828070523,3.2506390573,-0.2439748269 H,0,-0.9335379326,1.4844658014,-0.5953181801 C,0,0.9616612102,2.3807301371,-0.2349971704 H,0,1.4460588244,3.3235346919,-0.0507923443 C,0,1.7133689026,1.219779293,-0.1037556521 H,0,1.3322772755,0.3055037172,-0.5193866369 H,0,2.7870510244,1.2889924403,-0.1172838837 C,0,1.3971743104,0.7374223821,1.8324019375 H,0,1.9542824056,-0.1805760321,1.9007262276 H,0,1.9052120918,1.5857079737,2.2522887941 C,0,0.0099508163,0.6896463504,1.8918370183 H,0,-0.4744860694,-0.2531799973,1.7078676519 C,0,-0.7418493984,1.850575674,1.7605290523 H,0,-0.3610044584,2.7650632549,2.1760591272 H,0,-1.8155227804,1.7812255225,1.7739333358 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) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,14) 2.3918 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0758 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.392 calculate D2E/DX2 analytically ! ! R10 R(7,9) 2.392 calculate D2E/DX2 analytically ! ! R11 R(7,11) 3.1063 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0758 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8189 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0101 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 118.8654 calculate D2E/DX2 analytically ! ! A4 A(1,3,14) 57.0643 calculate D2E/DX2 analytically ! ! A5 A(1,4,5) 118.1965 calculate D2E/DX2 analytically ! ! A6 A(1,4,6) 120.488 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 118.1978 calculate D2E/DX2 analytically ! ! A8 A(4,6,7) 118.8643 calculate D2E/DX2 analytically ! ! A9 A(4,6,8) 119.0107 calculate D2E/DX2 analytically ! ! A10 A(4,6,11) 90.493 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 113.8218 calculate D2E/DX2 analytically ! ! A12 A(8,6,11) 85.5559 calculate D2E/DX2 analytically ! ! A13 A(6,7,9) 57.0619 calculate D2E/DX2 analytically ! ! A14 A(7,9,10) 85.5508 calculate D2E/DX2 analytically ! ! A15 A(7,9,12) 90.502 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 113.8301 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 119.0077 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 118.8585 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 57.0624 calculate D2E/DX2 analytically ! ! A20 A(9,12,13) 118.1919 calculate D2E/DX2 analytically ! ! A21 A(9,12,14) 120.4998 calculate D2E/DX2 analytically ! ! A22 A(13,12,14) 118.1948 calculate D2E/DX2 analytically ! ! A23 A(3,14,12) 90.4901 calculate D2E/DX2 analytically ! ! A24 A(3,14,15) 122.664 calculate D2E/DX2 analytically ! ! A25 A(3,14,16) 85.5513 calculate D2E/DX2 analytically ! ! A26 A(12,14,15) 118.8778 calculate D2E/DX2 analytically ! ! A27 A(12,14,16) 119.0077 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 113.8165 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,14) -104.5712 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,14) 107.3618 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) 18.0993 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,6) 177.7858 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 164.506 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) -35.8075 calculate D2E/DX2 analytically ! ! D7 D(1,3,14,12) -116.287 calculate D2E/DX2 analytically ! ! D8 D(1,3,14,15) 9.1054 calculate D2E/DX2 analytically ! ! D9 D(1,3,14,16) 124.6517 calculate D2E/DX2 analytically ! ! D10 D(1,4,6,7) 35.8141 calculate D2E/DX2 analytically ! ! D11 D(1,4,6,8) -177.7739 calculate D2E/DX2 analytically ! ! D12 D(1,4,6,11) -92.5829 calculate D2E/DX2 analytically ! ! D13 D(5,4,6,7) -164.4996 calculate D2E/DX2 analytically ! ! D14 D(5,4,6,8) -18.0876 calculate D2E/DX2 analytically ! ! D15 D(5,4,6,11) 67.1034 calculate D2E/DX2 analytically ! ! D16 D(4,6,7,9) -107.3473 calculate D2E/DX2 analytically ! ! D17 D(8,6,7,9) 104.5812 calculate D2E/DX2 analytically ! ! D18 D(4,6,11,9) 116.2927 calculate D2E/DX2 analytically ! ! D19 D(8,6,11,9) -124.6434 calculate D2E/DX2 analytically ! ! D20 D(6,7,9,10) -124.6489 calculate D2E/DX2 analytically ! ! D21 D(6,7,9,12) 116.2909 calculate D2E/DX2 analytically ! ! D22 D(10,9,11,6) 104.578 calculate D2E/DX2 analytically ! ! D23 D(12,9,11,6) -107.3523 calculate D2E/DX2 analytically ! ! D24 D(7,9,12,13) 67.116 calculate D2E/DX2 analytically ! ! D25 D(7,9,12,14) -92.5832 calculate D2E/DX2 analytically ! ! D26 D(10,9,12,13) -18.0743 calculate D2E/DX2 analytically ! ! D27 D(10,9,12,14) -177.7735 calculate D2E/DX2 analytically ! ! D28 D(11,9,12,13) -164.4879 calculate D2E/DX2 analytically ! ! D29 D(11,9,12,14) 35.8129 calculate D2E/DX2 analytically ! ! D30 D(9,12,14,3) 92.5816 calculate D2E/DX2 analytically ! ! D31 D(9,12,14,15) -35.8146 calculate D2E/DX2 analytically ! ! D32 D(9,12,14,16) 177.7658 calculate D2E/DX2 analytically ! ! D33 D(13,12,14,3) -67.117 calculate D2E/DX2 analytically ! ! D34 D(13,12,14,15) 164.4868 calculate D2E/DX2 analytically ! ! D35 D(13,12,14,16) 18.0672 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.425517 2.332756 -0.175524 2 1 0 -0.982807 3.250639 -0.243975 3 1 0 -0.933538 1.484466 -0.595318 4 6 0 0.961661 2.380730 -0.234997 5 1 0 1.446059 3.323535 -0.050792 6 6 0 1.713369 1.219779 -0.103756 7 1 0 1.332277 0.305504 -0.519387 8 1 0 2.787051 1.288992 -0.117284 9 6 0 1.397174 0.737422 1.832402 10 1 0 1.954282 -0.180576 1.900726 11 1 0 1.905212 1.585708 2.252289 12 6 0 0.009951 0.689646 1.891837 13 1 0 -0.474486 -0.253180 1.707868 14 6 0 -0.741849 1.850576 1.760529 15 1 0 -0.361004 2.765063 2.176059 16 1 0 -1.815523 1.781226 1.773933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075996 0.000000 3 H 1.074201 1.801454 0.000000 4 C 1.389282 2.130206 2.127181 0.000000 5 H 2.121320 2.437626 3.056332 1.075850 0.000000 6 C 2.412199 3.378375 2.705145 1.389279 2.121331 7 H 2.705150 3.756233 2.555315 2.127157 3.056311 8 H 3.378377 4.251581 3.756263 2.130210 2.437631 9 C 3.146277 4.036324 3.447335 2.676616 3.199498 10 H 4.036223 4.999947 4.164386 3.479497 4.042958 11 H 3.447413 4.164611 4.022141 2.776498 2.921480 12 C 2.676457 3.479360 2.776301 2.879052 3.574015 13 H 3.199473 4.042874 2.921439 3.574175 4.424281 14 C 2.020115 2.456883 2.391819 2.676777 3.199599 15 H 2.391860 2.545385 3.106164 2.776751 2.921684 16 H 2.456967 2.631453 2.545450 3.479649 4.043050 6 7 8 9 10 6 C 0.000000 7 H 1.074188 0.000000 8 H 1.075996 1.801473 0.000000 9 C 2.020236 2.392002 2.457084 0.000000 10 H 2.457027 2.545606 2.631634 1.075992 0.000000 11 H 2.391998 3.106342 2.545693 1.074242 1.801600 12 C 2.676764 2.776709 3.479665 1.389318 2.130209 13 H 3.199734 2.921846 4.043154 2.121300 2.437495 14 C 3.146674 3.447791 4.036669 2.412405 3.378514 15 H 3.447968 4.022694 4.165148 2.705664 3.756748 16 H 4.036584 4.164819 5.000268 3.378515 4.251608 11 12 13 14 15 11 H 0.000000 12 C 2.127174 0.000000 13 H 3.056283 1.075846 0.000000 14 C 2.705350 1.389317 2.121331 0.000000 15 H 2.555861 2.127380 3.056448 1.074242 0.000000 16 H 3.756450 2.130211 2.437529 1.075994 1.801462 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 -0.974480 -1.207879 -0.256836 2 1 0 -1.296575 -2.128224 0.198121 3 1 0 -0.819907 -1.279100 -1.317469 4 6 0 -1.412518 -0.002663 0.277655 5 1 0 -1.804483 -0.003480 1.279561 6 6 0 -0.979306 1.204315 -0.256785 7 1 0 -0.825129 1.276210 -1.317417 8 1 0 -1.304918 2.123348 0.198321 9 6 0 0.974554 1.208007 0.256801 10 1 0 1.296641 2.128241 -0.198379 11 1 0 0.820058 1.279248 1.317485 12 6 0 1.412483 0.002658 -0.277575 13 1 0 1.804669 0.003458 -1.279391 14 6 0 0.979248 -1.204394 0.256779 15 1 0 0.824955 -1.276608 1.317427 16 1 0 1.304812 -2.123360 -0.198493 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909145 4.0341824 2.4718730 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 231.7662988254 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\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) = -231.619322419 A.U. after 1 cycles NFock= 1 Conv=0.12D-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 3.36D+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= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.11D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.70D-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= 4.66D-08 6.65D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.20D-10 5.49D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.06D-11 7.77D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.23D-12 3.17D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.39D-14 7.16D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 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= 1.45D+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= 4.85D-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= 1.84D-03 1.46D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.16D-05 8.33D-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= 8.20D-10 6.86D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-12 3.91D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 300 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 -- -11.17062 -11.16999 -11.16991 -11.16970 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10056 -1.03224 -0.95524 -0.87200 Alpha occ. eigenvalues -- -0.76461 -0.74766 -0.65472 -0.63081 -0.60683 Alpha occ. eigenvalues -- -0.57219 -0.52888 -0.50795 -0.50754 -0.50296 Alpha occ. eigenvalues -- -0.47902 -0.33716 -0.28102 Alpha virt. eigenvalues -- 0.14409 0.20685 0.28004 0.28800 0.30972 Alpha virt. eigenvalues -- 0.32783 0.33094 0.34114 0.37756 0.38021 Alpha virt. eigenvalues -- 0.38455 0.38828 0.41865 0.53026 0.53982 Alpha virt. eigenvalues -- 0.57308 0.57352 0.88005 0.88845 0.89370 Alpha virt. eigenvalues -- 0.93601 0.97948 0.98264 1.06955 1.07131 Alpha virt. eigenvalues -- 1.07490 1.09161 1.12133 1.14699 1.20025 Alpha virt. eigenvalues -- 1.26121 1.28947 1.29576 1.31545 1.33178 Alpha virt. eigenvalues -- 1.34294 1.38374 1.40630 1.41957 1.43381 Alpha virt. eigenvalues -- 1.45974 1.48867 1.61265 1.62734 1.67690 Alpha virt. eigenvalues -- 1.77727 1.95859 2.00057 2.28240 2.30831 Alpha virt. eigenvalues -- 2.75440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373343 0.387645 0.397095 0.438433 -0.042369 -0.112909 2 H 0.387645 0.471744 -0.024072 -0.044468 -0.002377 0.003387 3 H 0.397095 -0.024072 0.474401 -0.049742 0.002274 0.000554 4 C 0.438433 -0.044468 -0.049742 5.303832 0.407687 0.438455 5 H -0.042369 -0.002377 0.002274 0.407687 0.468719 -0.042365 6 C -0.112909 0.003387 0.000554 0.438455 -0.042365 5.373240 7 H 0.000553 -0.000042 0.001857 -0.049745 0.002274 0.397094 8 H 0.003387 -0.000062 -0.000042 -0.044471 -0.002377 0.387645 9 C -0.018455 0.000187 0.000462 -0.055848 0.000216 0.093272 10 H 0.000187 0.000000 -0.000011 0.001084 -0.000016 -0.010553 11 H 0.000461 -0.000011 -0.000005 -0.006398 0.000398 -0.021024 12 C -0.055868 0.001085 -0.006400 -0.052652 0.000010 -0.055809 13 H 0.000216 -0.000016 0.000398 0.000010 0.000004 0.000216 14 C 0.093304 -0.010562 -0.021035 -0.055823 0.000216 -0.018438 15 H -0.021033 -0.000565 0.000961 -0.006395 0.000398 0.000461 16 H -0.010553 -0.000292 -0.000563 0.001085 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000553 0.003387 -0.018455 0.000187 0.000461 -0.055868 2 H -0.000042 -0.000062 0.000187 0.000000 -0.000011 0.001085 3 H 0.001857 -0.000042 0.000462 -0.000011 -0.000005 -0.006400 4 C -0.049745 -0.044471 -0.055848 0.001084 -0.006398 -0.052652 5 H 0.002274 -0.002377 0.000216 -0.000016 0.000398 0.000010 6 C 0.397094 0.387645 0.093272 -0.010553 -0.021024 -0.055809 7 H 0.474384 -0.024072 -0.021021 -0.000563 0.000960 -0.006394 8 H -0.024072 0.471737 -0.010550 -0.000292 -0.000564 0.001084 9 C -0.021021 -0.010550 5.373282 0.387644 0.397094 0.438440 10 H -0.000563 -0.000292 0.387644 0.471727 -0.024061 -0.044474 11 H 0.000960 -0.000564 0.397094 -0.024061 0.474399 -0.049755 12 C -0.006394 0.001084 0.438440 -0.044474 -0.049755 5.303823 13 H 0.000398 -0.000016 -0.042373 -0.002377 0.002275 0.407685 14 C 0.000461 0.000187 -0.112843 0.003385 0.000557 0.438430 15 H -0.000005 -0.000011 0.000557 -0.000042 0.001855 -0.049713 16 H -0.000011 0.000000 0.003385 -0.000062 -0.000042 -0.044476 13 14 15 16 1 C 0.000216 0.093304 -0.021033 -0.010553 2 H -0.000016 -0.010562 -0.000565 -0.000292 3 H 0.000398 -0.021035 0.000961 -0.000563 4 C 0.000010 -0.055823 -0.006395 0.001085 5 H 0.000004 0.000216 0.000398 -0.000016 6 C 0.000216 -0.018438 0.000461 0.000187 7 H 0.000398 0.000461 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 C -0.042373 -0.112843 0.000557 0.003385 10 H -0.002377 0.003385 -0.000042 -0.000062 11 H 0.002275 0.000557 0.001855 -0.000042 12 C 0.407685 0.438430 -0.049713 -0.044476 13 H 0.468719 -0.042368 0.002273 -0.002377 14 C -0.042368 5.373264 0.397084 0.387637 15 H 0.002273 0.397084 0.474379 -0.024077 16 H -0.002377 0.387637 -0.024077 0.471753 Mulliken charges: 1 1 C -0.433437 2 H 0.218420 3 H 0.223868 4 C -0.225045 5 H 0.207324 6 C -0.433413 7 H 0.223872 8 H 0.218418 9 C -0.433448 10 H 0.218424 11 H 0.223859 12 C -0.225016 13 H 0.207334 14 C -0.433454 15 H 0.223872 16 H 0.218423 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008850 4 C -0.017721 6 C 0.008877 9 C 0.008835 12 C -0.017682 14 C 0.008840 APT charges: 1 1 C 0.084173 2 H 0.018050 3 H -0.009731 4 C -0.212547 5 H 0.027478 6 C 0.084278 7 H -0.009724 8 H 0.018049 9 C 0.084092 10 H 0.018073 11 H -0.009722 12 C -0.212446 13 H 0.027456 14 C 0.084199 15 H -0.009714 16 H 0.018036 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092492 4 C -0.185069 6 C 0.092604 9 C 0.092443 12 C -0.184991 14 C 0.092521 Electronic spatial extent (au): = 569.8473 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0001 Z= -0.0002 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3746 YY= -35.6422 ZZ= -36.8777 XY= -0.0175 XZ= -2.0272 YZ= -0.0047 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4098 YY= 3.3226 ZZ= 2.0872 XY= -0.0175 XZ= -2.0272 YZ= -0.0047 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0015 YYY= -0.0004 ZZZ= 0.0005 XYY= -0.0002 XXY= 0.0009 XXZ= -0.0015 XZZ= -0.0002 YZZ= -0.0003 YYZ= -0.0005 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5919 YYYY= -308.1995 ZZZZ= -86.4957 XXXY= -0.1190 XXXZ= -13.2460 YYYX= -0.0374 YYYZ= -0.0258 ZZZX= -2.6581 ZZZY= -0.0075 XXYY= -111.4718 XXZZ= -73.4583 YYZZ= -68.8278 XXYZ= -0.0108 YYXZ= -4.0277 ZZXY= -0.0050 N-N= 2.317662988254D+02 E-N=-1.001873545260D+03 KE= 2.312269590606D+02 Exact polarizability: 64.165 -0.018 70.933 -5.810 -0.013 49.757 Approx polarizability: 63.877 -0.015 69.182 -7.406 -0.016 45.872 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 --- -818.0489 -4.3860 -3.3126 -0.0012 -0.0011 -0.0009 Low frequencies --- 2.9978 209.5272 396.1282 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0504771 2.5572664 0.4527625 Diagonal vibrational hyperpolarizability: 0.0249981 -0.0034837 -0.0060838 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 -- -818.0489 209.5271 396.1282 Red. masses -- 9.8825 2.2188 6.7650 Frc consts -- 3.8965 0.0574 0.6254 IR Inten -- 5.8769 1.5744 0.0000 Raman Activ -- 0.0000 0.0000 16.8708 Depolar (P) -- 0.3371 0.7492 0.3847 Depolar (U) -- 0.5042 0.8566 0.5557 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 0.24 0.01 0.02 3 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.15 -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 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.04 6 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 7 1 0.20 -0.04 0.05 0.16 -0.20 -0.15 0.16 0.02 0.01 8 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.25 -0.01 0.02 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 -0.24 -0.01 -0.02 11 1 -0.20 -0.05 -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 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.03 14 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 15 1 0.20 -0.04 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 16 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 4 5 6 A A A Frequencies -- 419.2587 422.0503 497.0904 Red. masses -- 4.3760 1.9980 1.8037 Frc consts -- 0.4532 0.2097 0.2626 IR Inten -- 0.0002 6.3500 0.0000 Raman Activ -- 17.2079 0.0004 3.8777 Depolar (P) -- 0.7500 0.7320 0.5420 Depolar (U) -- 0.8571 0.8453 0.7030 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 0.25 0.23 0.04 -0.18 0.24 -0.09 -0.02 -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 1 0.00 0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 6 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 7 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 -0.03 0.36 0.08 8 1 -0.16 0.14 0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 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 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 0.02 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 1 0.00 -0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 14 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 0.25 -0.23 0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 16 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 7 8 9 A A A Frequencies -- 528.1641 574.9213 876.2374 Red. masses -- 1.5773 2.6379 1.6033 Frc consts -- 0.2592 0.5137 0.7253 IR Inten -- 1.2919 0.0000 171.9836 Raman Activ -- 0.0000 36.2418 0.0010 Depolar (P) -- 0.7305 0.7495 0.7116 Depolar (U) -- 0.8442 0.8568 0.8315 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 0.37 -0.03 0.12 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 -0.15 0.00 -0.02 5 1 0.36 0.00 0.06 0.58 0.00 0.13 0.33 0.00 0.18 6 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 0.04 -0.02 -0.01 7 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 -0.14 0.03 -0.03 8 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 0.36 0.03 0.12 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 0.36 -0.03 0.11 11 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 -0.14 -0.03 -0.03 12 6 0.10 0.00 -0.05 -0.22 0.00 0.02 -0.15 0.00 -0.01 13 1 0.36 0.00 0.06 -0.58 0.00 -0.13 0.33 0.00 0.18 14 6 -0.05 0.07 0.00 0.06 -0.05 0.09 0.04 -0.02 -0.01 15 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 -0.14 0.03 -0.03 16 1 0.00 -0.03 0.24 0.06 0.01 -0.02 0.36 0.03 0.11 10 11 12 A A A Frequencies -- 876.6885 905.2953 909.6849 Red. masses -- 1.3913 1.1817 1.1448 Frc consts -- 0.6300 0.5706 0.5582 IR Inten -- 0.0173 30.2188 0.0003 Raman Activ -- 9.7491 0.0000 0.7415 Depolar (P) -- 0.7220 0.5967 0.7500 Depolar (U) -- 0.8386 0.7474 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 -0.30 -0.02 -0.15 -0.42 0.02 -0.17 0.21 0.11 0.25 3 1 0.13 0.06 0.04 -0.18 0.03 -0.05 -0.29 -0.20 -0.07 4 6 0.11 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 5 1 -0.41 0.00 -0.16 0.00 0.11 0.00 0.00 -0.06 0.00 6 6 -0.01 0.04 0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 7 1 0.14 -0.06 0.04 0.18 0.03 0.05 0.29 -0.19 0.07 8 1 -0.30 0.02 -0.16 0.42 0.02 0.17 -0.21 0.11 -0.25 9 6 0.01 0.04 -0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 10 1 0.31 0.02 0.16 -0.42 0.02 -0.17 -0.21 -0.11 -0.26 11 1 -0.14 -0.06 -0.04 -0.18 0.03 -0.05 0.29 0.20 0.07 12 6 -0.11 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 13 1 0.42 0.00 0.16 0.00 0.11 0.00 0.00 0.06 0.00 14 6 0.01 -0.04 -0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 15 1 -0.14 0.06 -0.04 0.18 0.03 0.05 -0.29 0.19 -0.07 16 1 0.31 -0.02 0.16 0.42 0.02 0.17 0.21 -0.11 0.26 13 14 15 A A A Frequencies -- 1019.1969 1087.0930 1097.0876 Red. masses -- 1.2973 1.9473 1.2733 Frc consts -- 0.7940 1.3559 0.9030 IR Inten -- 3.4669 0.0000 38.3339 Raman Activ -- 0.0000 36.4975 0.0000 Depolar (P) -- 0.5607 0.1282 0.3673 Depolar (U) -- 0.7185 0.2273 0.5372 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 0.11 0.14 0.20 3 1 0.23 0.29 0.10 -0.02 0.09 -0.01 -0.24 -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 1 0.00 0.20 0.00 0.33 0.00 0.19 -0.42 0.00 -0.16 6 6 0.00 -0.01 -0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 7 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 -0.25 0.08 -0.05 8 1 0.01 -0.15 0.23 -0.14 0.22 -0.28 0.12 -0.14 0.20 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 1 0.00 0.20 0.00 -0.33 0.00 -0.19 -0.42 0.00 -0.16 14 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 15 1 -0.24 0.29 -0.10 0.02 0.09 0.01 -0.25 0.08 -0.05 16 1 0.02 -0.15 0.23 0.14 -0.22 0.28 0.12 -0.14 0.20 16 17 18 A A A Frequencies -- 1107.4617 1135.3108 1137.4201 Red. masses -- 1.0523 1.7029 1.0262 Frc consts -- 0.7604 1.2932 0.7822 IR Inten -- 0.0000 4.2946 2.7821 Raman Activ -- 3.5635 0.0000 0.0000 Depolar (P) -- 0.7500 0.7498 0.2731 Depolar (U) -- 0.8571 0.8570 0.4290 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 -0.31 0.26 0.09 -0.24 0.12 0.06 3 1 0.23 -0.25 0.02 0.04 -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 1 0.00 -0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 6 6 -0.01 0.01 0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 7 1 -0.23 -0.25 -0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 8 1 0.26 0.16 -0.10 -0.31 -0.27 0.10 0.23 0.12 -0.05 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 -0.31 0.26 0.09 -0.24 0.12 0.06 11 1 -0.23 0.25 -0.02 0.04 -0.02 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 1 0.00 0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 14 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 15 1 0.23 0.25 0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 16 1 -0.26 -0.16 0.10 -0.32 -0.27 0.10 0.23 0.12 -0.05 19 20 21 A A A Frequencies -- 1164.9514 1222.0202 1247.4380 Red. masses -- 1.2572 1.1709 1.2330 Frc consts -- 1.0053 1.0302 1.1305 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9940 12.6482 7.7053 Depolar (P) -- 0.6652 0.0866 0.7500 Depolar (U) -- 0.7989 0.1594 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 -0.04 0.02 0.01 0.34 -0.06 0.09 3 1 0.16 0.00 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 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 6 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 7 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 8 1 0.40 0.20 0.00 -0.03 -0.02 0.01 -0.34 -0.07 -0.09 9 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 10 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 11 1 -0.16 0.00 -0.01 -0.43 -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 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 14 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 15 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 16 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.07 0.09 22 23 24 A A A Frequencies -- 1267.2319 1367.7515 1391.5512 Red. masses -- 1.3421 1.4595 1.8717 Frc consts -- 1.2699 1.6086 2.1354 IR Inten -- 6.2157 2.9363 0.0000 Raman Activ -- 0.0000 0.0000 23.9016 Depolar (P) -- 0.6753 0.2974 0.2110 Depolar (U) -- 0.8062 0.4585 0.3484 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 0.20 -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 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 6 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 7 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 8 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 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 0.20 -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 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 14 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 15 1 -0.40 -0.08 -0.07 -0.19 -0.19 0.02 -0.19 -0.39 0.03 16 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1411.7895 1414.4280 1575.1608 Red. masses -- 1.3657 1.9619 1.4008 Frc consts -- 1.6038 2.3125 2.0477 IR Inten -- 0.0000 1.1705 4.9050 Raman Activ -- 26.1046 0.0006 0.0000 Depolar (P) -- 0.7500 0.6854 0.6850 Depolar (U) -- 0.8571 0.8133 0.8131 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 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 6 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 7 1 -0.07 -0.19 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 8 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 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 0.20 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 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 14 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 15 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 16 1 -0.05 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9106 1677.6471 1679.4137 Red. masses -- 1.2442 1.4319 1.2231 Frc consts -- 1.8906 2.3745 2.0324 IR Inten -- 0.0000 0.1994 11.5460 Raman Activ -- 18.3004 0.0009 0.0017 Depolar (P) -- 0.7500 0.7430 0.7482 Depolar (U) -- 0.8571 0.8526 0.8560 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 0.31 3 1 0.08 0.26 -0.02 -0.11 -0.34 0.03 0.07 0.32 -0.04 4 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 5 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 6 6 0.00 0.00 0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 7 1 -0.08 0.26 0.02 0.11 -0.34 -0.03 0.07 -0.33 -0.05 8 1 0.07 0.19 -0.29 0.01 -0.08 0.29 -0.07 -0.15 0.32 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 0.32 11 1 -0.08 -0.26 0.02 -0.11 -0.35 0.03 0.07 0.33 -0.05 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 14 6 0.00 0.00 -0.02 -0.01 0.07 -0.02 0.01 0.06 -0.03 15 1 0.08 -0.26 -0.02 0.11 -0.33 -0.03 0.08 -0.33 -0.05 16 1 -0.07 -0.19 0.29 0.01 -0.08 0.28 -0.07 -0.15 0.33 31 32 33 A A A Frequencies -- 1680.6494 1731.8834 3299.2336 Red. masses -- 1.2185 2.5154 1.0605 Frc consts -- 2.0278 4.4453 6.8010 IR Inten -- 0.0011 0.0000 18.9489 Raman Activ -- 18.7507 3.3157 0.0263 Depolar (P) -- 0.7470 0.7500 0.1875 Depolar (U) -- 0.8552 0.8571 0.3158 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.03 0.02 -0.11 -0.03 0.00 0.03 0.01 2 1 0.06 -0.15 -0.33 -0.03 0.02 0.22 -0.11 -0.32 0.17 3 1 -0.07 -0.33 0.05 0.04 0.32 -0.06 0.04 -0.01 -0.26 4 6 0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 0.02 5 1 0.02 0.00 -0.03 0.00 -0.34 0.00 0.10 0.00 -0.26 6 6 -0.01 -0.06 0.03 -0.02 -0.12 0.03 0.00 -0.03 0.01 7 1 -0.07 0.32 0.05 -0.04 0.32 0.06 0.04 0.01 -0.25 8 1 0.06 0.15 -0.33 0.03 0.02 -0.22 -0.11 0.31 0.16 9 6 0.01 -0.05 -0.03 -0.02 0.11 0.03 0.00 0.03 0.01 10 1 -0.06 0.15 0.32 0.03 -0.02 -0.22 -0.11 -0.32 0.17 11 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 0.04 -0.01 -0.26 12 6 -0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 13 1 -0.02 0.00 0.03 0.00 0.34 0.00 0.11 0.00 -0.26 14 6 0.01 0.06 -0.03 0.02 0.11 -0.03 0.00 -0.03 0.01 15 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 0.05 0.01 -0.26 16 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 -0.11 0.33 0.17 34 35 36 A A A Frequencies -- 3299.7452 3304.0331 3306.1225 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7928 6.8400 6.8077 IR Inten -- 0.0105 0.0015 42.1945 Raman Activ -- 48.8275 148.8167 0.0146 Depolar (P) -- 0.7500 0.2704 0.7383 Depolar (U) -- 0.8571 0.4257 0.8494 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 -0.11 -0.31 0.16 0.10 0.30 -0.15 0.11 0.31 -0.16 3 1 0.05 -0.01 -0.31 -0.04 0.01 0.23 -0.06 0.02 0.34 4 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 5 1 0.00 0.00 0.00 -0.15 0.00 0.36 0.00 0.00 0.00 6 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 7 1 -0.05 -0.01 0.32 -0.04 -0.01 0.23 0.06 0.02 -0.34 8 1 0.11 -0.32 -0.17 0.10 -0.30 -0.15 -0.11 0.32 0.17 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 0.30 -0.16 11 1 -0.05 0.01 0.33 0.04 -0.01 -0.23 -0.05 0.01 0.33 12 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.14 0.00 -0.35 0.00 0.00 0.00 14 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.05 0.01 -0.32 0.04 0.01 -0.23 0.05 0.02 -0.33 16 1 -0.11 0.32 0.17 -0.10 0.29 0.15 -0.11 0.30 0.16 37 38 39 A A A Frequencies -- 3316.9466 3319.5391 3372.6129 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0508 7.0349 7.4698 IR Inten -- 26.5973 0.0090 6.1887 Raman Activ -- 0.0821 320.4004 0.0470 Depolar (P) -- 0.2203 0.1408 0.7326 Depolar (U) -- 0.3611 0.2469 0.8457 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 -0.27 0.06 -0.03 -0.36 4 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 5 1 -0.23 0.00 0.57 -0.21 0.00 0.53 0.00 0.00 0.00 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 7 1 0.04 0.01 -0.21 0.04 0.02 -0.27 -0.06 -0.03 0.35 8 1 -0.02 0.08 0.04 -0.04 0.13 0.06 -0.10 0.28 0.14 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 10 1 -0.02 -0.08 0.04 0.04 0.12 -0.06 0.10 0.29 -0.14 11 1 0.04 -0.01 -0.22 -0.04 0.01 0.26 0.06 -0.03 -0.37 12 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 13 1 -0.23 0.00 0.59 0.21 0.00 -0.51 0.00 0.00 0.00 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 15 1 0.04 0.01 -0.22 -0.04 -0.01 0.26 -0.06 -0.03 0.37 16 1 -0.02 0.08 0.04 0.04 -0.12 -0.06 -0.10 0.30 0.14 40 41 42 A A A Frequencies -- 3378.2376 3378.6152 3383.1263 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4943 7.4893 7.5000 IR Inten -- 0.0234 0.0048 43.2646 Raman Activ -- 124.5447 92.9812 0.0707 Depolar (P) -- 0.6451 0.7499 0.7137 Depolar (U) -- 0.7843 0.8571 0.8330 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 2 1 0.09 0.28 -0.14 -0.09 -0.28 0.13 -0.09 -0.27 0.13 3 1 0.06 -0.03 -0.35 -0.06 0.03 0.38 -0.06 0.03 0.37 4 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 5 1 0.06 0.00 -0.15 0.00 0.00 0.00 -0.07 0.00 0.16 6 6 -0.01 0.02 0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 7 1 0.06 0.03 -0.33 0.06 0.03 -0.39 -0.06 -0.03 0.38 8 1 0.09 -0.27 -0.13 0.10 -0.29 -0.14 -0.09 0.28 0.13 9 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 10 1 -0.10 -0.30 0.14 0.09 0.26 -0.13 -0.09 -0.26 0.13 11 1 -0.06 0.03 0.37 0.05 -0.02 -0.36 -0.06 0.03 0.36 12 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 13 1 -0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 0.16 14 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 15 1 -0.06 -0.03 0.35 -0.06 -0.03 0.38 -0.05 -0.03 0.35 16 1 -0.09 0.28 0.14 -0.10 0.28 0.13 -0.09 0.26 0.13 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.11148 447.36233 730.11081 X 0.99990 -0.00120 -0.01383 Y 0.00120 1.00000 -0.00003 Z 0.01383 0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22033 0.19361 0.11863 Rotational constants (GHZ): 4.59091 4.03418 2.47187 1 imaginary frequencies ignored. Zero-point vibrational energy 400717.0 (Joules/Mol) 95.77367 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.46 569.94 603.22 607.24 715.20 (Kelvin) 759.91 827.18 1260.71 1261.36 1302.52 1308.83 1466.40 1564.08 1578.46 1593.39 1633.46 1636.49 1676.10 1758.21 1794.78 1823.26 1967.89 2002.13 2031.25 2035.04 2266.30 2310.54 2413.76 2416.30 2418.08 2491.79 4746.86 4747.59 4753.76 4756.77 4772.34 4776.07 4852.43 4860.52 4861.07 4867.56 Zero-point correction= 0.152625 (Hartree/Particle) Thermal correction to Energy= 0.157984 Thermal correction to Enthalpy= 0.158928 Thermal correction to Gibbs Free Energy= 0.124119 Sum of electronic and zero-point Energies= -231.466697 Sum of electronic and thermal Energies= -231.461338 Sum of electronic and thermal Enthalpies= -231.460394 Sum of electronic and thermal Free Energies= -231.495203 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.137 20.847 73.261 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.359 14.886 7.778 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.478 0.977 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 0.811195D-57 -57.090875 -131.456597 Total V=0 0.129309D+14 13.111627 30.190637 Vib (Bot) 0.216371D-69 -69.664801 -160.409131 Vib (Bot) 1 0.948106D+00 -0.023143 -0.053289 Vib (Bot) 2 0.451218D+00 -0.345614 -0.795806 Vib (Bot) 3 0.419046D+00 -0.377738 -0.869774 Vib (Bot) 4 0.415386D+00 -0.381548 -0.878546 Vib (Bot) 5 0.331483D+00 -0.479539 -1.104179 Vib (Bot) 6 0.303319D+00 -0.518100 -1.192969 Vib (Bot) 7 0.266396D+00 -0.574473 -1.322773 Vib (V=0) 0.344907D+01 0.537701 1.238103 Vib (V=0) 1 0.157187D+01 0.196417 0.452266 Vib (V=0) 2 0.117350D+01 0.069482 0.159988 Vib (V=0) 3 0.115238D+01 0.061596 0.141829 Vib (V=0) 4 0.115004D+01 0.060711 0.139793 Vib (V=0) 5 0.109990D+01 0.041354 0.095220 Vib (V=0) 6 0.108481D+01 0.035354 0.081405 Vib (V=0) 7 0.106654D+01 0.027977 0.064419 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128271D+06 5.108128 11.761900 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016182 0.000026394 -0.000021585 2 1 0.000001931 -0.000000314 0.000001379 3 1 -0.000020721 -0.000011071 -0.000030466 4 6 -0.000000976 -0.000012417 0.000013959 5 1 -0.000000091 -0.000002883 -0.000001953 6 6 0.000002762 0.000036784 -0.000008686 7 1 0.000001493 -0.000037692 -0.000020116 8 1 -0.000003063 -0.000001514 0.000006245 9 6 -0.000060330 0.000029271 0.000031747 10 1 0.000005242 0.000008168 0.000005729 11 1 0.000026213 -0.000020451 0.000005444 12 6 0.000030555 0.000007686 0.000016811 13 1 -0.000005776 0.000003672 -0.000012471 14 6 0.000036053 -0.000010307 -0.000005380 15 1 0.000001927 -0.000011100 0.000018243 16 1 0.000000963 -0.000004226 0.000001102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060330 RMS 0.000018678 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037010 RMS 0.000011655 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 --- -0.11205 0.01066 0.01451 0.01583 0.01713 Eigenvalues --- 0.01990 0.02371 0.02520 0.02801 0.03338 Eigenvalues --- 0.03546 0.04406 0.04545 0.05505 0.06022 Eigenvalues --- 0.07131 0.09314 0.09558 0.09993 0.11121 Eigenvalues --- 0.11148 0.12235 0.12514 0.14125 0.15329 Eigenvalues --- 0.17645 0.18439 0.26081 0.32751 0.32996 Eigenvalues --- 0.38772 0.38985 0.39217 0.39263 0.39328 Eigenvalues --- 0.39502 0.39596 0.39894 0.43343 0.45959 Eigenvalues --- 0.51490 0.54664 Eigenvectors required to have negative eigenvalues: R4 A4 R10 D2 D16 1 -0.28533 -0.27266 0.24837 0.22823 0.20104 R9 A19 R3 R16 D23 1 0.19902 0.19884 0.18532 0.18501 0.18032 Angle between quadratic step and forces= 49.74 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019941 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R2 2.02995 0.00001 0.00000 0.00007 0.00007 2.03002 R3 2.62536 0.00001 0.00000 -0.00002 -0.00002 2.62534 R4 4.51988 0.00003 0.00000 0.00082 0.00082 4.52070 R5 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R6 2.62536 0.00000 0.00000 -0.00002 -0.00002 2.62534 R7 2.02992 0.00002 0.00000 0.00010 0.00010 2.03002 R8 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R9 4.52022 0.00001 0.00000 0.00048 0.00048 4.52070 R10 4.52023 0.00002 0.00000 0.00047 0.00047 4.52070 R11 5.87014 0.00001 0.00000 0.00048 0.00048 5.87061 R12 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R13 2.03002 -0.00001 0.00000 0.00000 0.00000 2.03002 R14 2.62543 -0.00004 0.00000 -0.00009 -0.00009 2.62534 R15 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R16 2.62543 -0.00002 0.00000 -0.00009 -0.00009 2.62534 R17 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R18 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 A1 1.98652 -0.00001 0.00000 0.00000 0.00000 1.98651 A2 2.07712 0.00000 0.00000 -0.00004 -0.00004 2.07707 A3 2.07459 0.00001 0.00000 0.00015 0.00015 2.07474 A4 0.99596 0.00000 0.00000 -0.00006 -0.00006 0.99590 A5 2.06292 0.00000 0.00000 -0.00009 -0.00009 2.06283 A6 2.10291 0.00001 0.00000 0.00023 0.00023 2.10314 A7 2.06294 -0.00001 0.00000 -0.00011 -0.00011 2.06283 A8 2.07457 0.00001 0.00000 0.00017 0.00017 2.07474 A9 2.07713 0.00000 0.00000 -0.00005 -0.00005 2.07707 A10 1.57940 0.00001 0.00000 0.00013 0.00013 1.57954 A11 1.98656 -0.00001 0.00000 -0.00005 -0.00005 1.98651 A12 1.49323 -0.00001 0.00000 -0.00026 -0.00026 1.49297 A13 0.99592 0.00000 0.00000 -0.00002 -0.00002 0.99590 A14 1.49314 0.00000 0.00000 -0.00017 -0.00017 1.49297 A15 1.57956 0.00000 0.00000 -0.00002 -0.00002 1.57954 A16 1.98671 -0.00002 0.00000 -0.00020 -0.00020 1.98651 A17 2.07708 0.00000 0.00000 0.00000 0.00000 2.07707 A18 2.07447 0.00002 0.00000 0.00027 0.00027 2.07474 A19 0.99593 0.00001 0.00000 -0.00003 -0.00003 0.99590 A20 2.06284 0.00001 0.00000 -0.00001 -0.00001 2.06283 A21 2.10312 -0.00001 0.00000 0.00002 0.00002 2.10314 A22 2.06289 0.00000 0.00000 -0.00006 -0.00006 2.06283 A23 1.57935 0.00003 0.00000 0.00019 0.00019 1.57954 A24 2.14089 0.00001 0.00000 0.00003 0.00003 2.14092 A25 1.49315 -0.00002 0.00000 -0.00018 -0.00018 1.49297 A26 2.07481 -0.00002 0.00000 -0.00006 -0.00006 2.07474 A27 2.07708 0.00000 0.00000 0.00000 0.00000 2.07707 A28 1.98647 0.00001 0.00000 0.00004 0.00004 1.98651 D1 -1.82511 -0.00002 0.00000 -0.00003 -0.00003 -1.82514 D2 1.87382 -0.00003 0.00000 -0.00019 -0.00019 1.87362 D3 0.31589 -0.00001 0.00000 -0.00033 -0.00033 0.31556 D4 3.10295 -0.00001 0.00000 -0.00026 -0.00026 3.10268 D5 2.87117 0.00000 0.00000 -0.00014 -0.00014 2.87103 D6 -0.62496 0.00000 0.00000 -0.00007 -0.00007 -0.62503 D7 -2.02959 0.00000 0.00000 0.00019 0.00019 -2.02941 D8 0.15892 0.00000 0.00000 0.00026 0.00026 0.15918 D9 2.17558 0.00000 0.00000 0.00020 0.00020 2.17578 D10 0.62507 -0.00001 0.00000 -0.00004 -0.00004 0.62503 D11 -3.10274 0.00000 0.00000 0.00006 0.00006 -3.10268 D12 -1.61588 0.00000 0.00000 -0.00016 -0.00016 -1.61604 D13 -2.87106 -0.00001 0.00000 0.00003 0.00003 -2.87103 D14 -0.31569 0.00000 0.00000 0.00012 0.00012 -0.31556 D15 1.17117 0.00000 0.00000 -0.00009 -0.00009 1.17108 D16 -1.87356 0.00000 0.00000 -0.00006 -0.00006 -1.87362 D17 1.82529 -0.00001 0.00000 -0.00015 -0.00015 1.82514 D18 2.02969 -0.00001 0.00000 -0.00028 -0.00028 2.02941 D19 -2.17544 -0.00001 0.00000 -0.00034 -0.00034 -2.17578 D20 -2.17553 0.00000 0.00000 -0.00025 -0.00025 -2.17578 D21 2.02966 -0.00001 0.00000 -0.00025 -0.00025 2.02941 D22 1.82523 0.00000 0.00000 -0.00009 -0.00009 1.82514 D23 -1.87365 0.00000 0.00000 0.00003 0.00003 -1.87362 D24 1.17139 -0.00001 0.00000 -0.00031 -0.00031 1.17108 D25 -1.61588 -0.00001 0.00000 -0.00016 -0.00016 -1.61604 D26 -0.31546 0.00000 0.00000 -0.00011 -0.00011 -0.31556 D27 -3.10273 0.00000 0.00000 0.00005 0.00005 -3.10268 D28 -2.87085 0.00000 0.00000 -0.00018 -0.00018 -2.87103 D29 0.62505 0.00000 0.00000 -0.00002 -0.00002 0.62503 D30 1.61585 0.00001 0.00000 0.00019 0.00019 1.61604 D31 -0.62508 -0.00001 0.00000 0.00005 0.00005 -0.62503 D32 3.10260 0.00001 0.00000 0.00008 0.00008 3.10268 D33 -1.17141 0.00001 0.00000 0.00033 0.00033 -1.17108 D34 2.87084 -0.00001 0.00000 0.00020 0.00020 2.87103 D35 0.31533 0.00001 0.00000 0.00023 0.00023 0.31556 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000684 0.001800 YES RMS Displacement 0.000199 0.001200 YES Predicted change in Energy=-5.906923D-08 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) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,14) 2.3918 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0758 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,11) 2.392 -DE/DX = 0.0 ! ! R10 R(7,9) 2.392 -DE/DX = 0.0 ! ! R11 R(7,11) 3.1063 -DE/DX = 0.0 ! ! R12 R(9,10) 1.076 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R14 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0758 -DE/DX = 0.0 ! ! R16 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R18 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8189 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0101 -DE/DX = 0.0 ! ! A3 A(3,1,4) 118.8654 -DE/DX = 0.0 ! ! A4 A(1,3,14) 57.0643 -DE/DX = 0.0 ! ! A5 A(1,4,5) 118.1965 -DE/DX = 0.0 ! ! A6 A(1,4,6) 120.488 -DE/DX = 0.0 ! ! A7 A(5,4,6) 118.1978 -DE/DX = 0.0 ! ! A8 A(4,6,7) 118.8643 -DE/DX = 0.0 ! ! A9 A(4,6,8) 119.0107 -DE/DX = 0.0 ! ! A10 A(4,6,11) 90.493 -DE/DX = 0.0 ! ! A11 A(7,6,8) 113.8218 -DE/DX = 0.0 ! ! A12 A(8,6,11) 85.5559 -DE/DX = 0.0 ! ! A13 A(6,7,9) 57.0619 -DE/DX = 0.0 ! ! A14 A(7,9,10) 85.5508 -DE/DX = 0.0 ! ! A15 A(7,9,12) 90.502 -DE/DX = 0.0 ! ! A16 A(10,9,11) 113.8301 -DE/DX = 0.0 ! ! A17 A(10,9,12) 119.0077 -DE/DX = 0.0 ! ! A18 A(11,9,12) 118.8585 -DE/DX = 0.0 ! ! A19 A(6,11,9) 57.0624 -DE/DX = 0.0 ! ! A20 A(9,12,13) 118.1919 -DE/DX = 0.0 ! ! A21 A(9,12,14) 120.4998 -DE/DX = 0.0 ! ! A22 A(13,12,14) 118.1948 -DE/DX = 0.0 ! ! A23 A(3,14,12) 90.4901 -DE/DX = 0.0 ! ! A24 A(3,14,15) 122.664 -DE/DX = 0.0 ! ! A25 A(3,14,16) 85.5513 -DE/DX = 0.0 ! ! A26 A(12,14,15) 118.8778 -DE/DX = 0.0 ! ! A27 A(12,14,16) 119.0077 -DE/DX = 0.0 ! ! A28 A(15,14,16) 113.8165 -DE/DX = 0.0 ! ! D1 D(2,1,3,14) -104.5712 -DE/DX = 0.0 ! ! D2 D(4,1,3,14) 107.3618 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) 18.0993 -DE/DX = 0.0 ! ! D4 D(2,1,4,6) 177.7858 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 164.506 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -35.8075 -DE/DX = 0.0 ! ! D7 D(1,3,14,12) -116.287 -DE/DX = 0.0 ! ! D8 D(1,3,14,15) 9.1054 -DE/DX = 0.0 ! ! D9 D(1,3,14,16) 124.6517 -DE/DX = 0.0 ! ! D10 D(1,4,6,7) 35.8141 -DE/DX = 0.0 ! ! D11 D(1,4,6,8) -177.7739 -DE/DX = 0.0 ! ! D12 D(1,4,6,11) -92.5829 -DE/DX = 0.0 ! ! D13 D(5,4,6,7) -164.4996 -DE/DX = 0.0 ! ! D14 D(5,4,6,8) -18.0876 -DE/DX = 0.0 ! ! D15 D(5,4,6,11) 67.1034 -DE/DX = 0.0 ! ! D16 D(4,6,7,9) -107.3473 -DE/DX = 0.0 ! ! D17 D(8,6,7,9) 104.5812 -DE/DX = 0.0 ! ! D18 D(4,6,11,9) 116.2927 -DE/DX = 0.0 ! ! D19 D(8,6,11,9) -124.6434 -DE/DX = 0.0 ! ! D20 D(6,7,9,10) -124.6489 -DE/DX = 0.0 ! ! D21 D(6,7,9,12) 116.2909 -DE/DX = 0.0 ! ! D22 D(10,9,11,6) 104.578 -DE/DX = 0.0 ! ! D23 D(12,9,11,6) -107.3523 -DE/DX = 0.0 ! ! D24 D(7,9,12,13) 67.116 -DE/DX = 0.0 ! ! D25 D(7,9,12,14) -92.5832 -DE/DX = 0.0 ! ! D26 D(10,9,12,13) -18.0743 -DE/DX = 0.0 ! ! D27 D(10,9,12,14) -177.7735 -DE/DX = 0.0 ! ! D28 D(11,9,12,13) -164.4879 -DE/DX = 0.0 ! ! D29 D(11,9,12,14) 35.8129 -DE/DX = 0.0 ! ! D30 D(9,12,14,3) 92.5816 -DE/DX = 0.0 ! ! D31 D(9,12,14,15) -35.8146 -DE/DX = 0.0 ! ! D32 D(9,12,14,16) 177.7658 -DE/DX = 0.0 ! ! D33 D(13,12,14,3) -67.117 -DE/DX = 0.0 ! ! D34 D(13,12,14,15) 164.4868 -DE/DX = 0.0 ! ! D35 D(13,12,14,16) 18.0672 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-290|Freq|RHF|3-21G|C6H10|PN813|13-Oct-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,-0.4255174097,2.3327557436,-0.1755243003|H,-0. 9828070523,3.2506390573,-0.2439748269|H,-0.9335379326,1.4844658014,-0. 5953181801|C,0.9616612102,2.3807301371,-0.2349971704|H,1.4460588244,3. 3235346919,-0.0507923443|C,1.7133689026,1.219779293,-0.1037556521|H,1. 3322772755,0.3055037172,-0.5193866369|H,2.7870510244,1.2889924403,-0.1 172838837|C,1.3971743104,0.7374223821,1.8324019375|H,1.9542824056,-0.1 805760321,1.9007262276|H,1.9052120918,1.5857079737,2.2522887941|C,0.00 99508163,0.6896463504,1.8918370183|H,-0.4744860694,-0.2531799973,1.707 8676519|C,-0.7418493984,1.850575674,1.7605290523|H,-0.3610044584,2.765 0632549,2.1760591272|H,-1.8155227804,1.7812255225,1.7739333358||Versio n=EM64W-G09RevD.01|State=1-A|HF=-231.6193224|RMSD=1.171e-009|RMSF=1.86 8e-005|ZeroPoint=0.1526251|Thermal=0.1579841|Dipole=-0.0000792,-0.0000 667,0.0000269|DipoleDeriv=-0.0201076,-0.0742998,0.0728988,0.080941,0.1 191187,0.0327373,0.0956594,-0.15147,0.1535075,0.0220418,0.0673447,-0.0 406082,0.099119,-0.0498975,0.0178825,-0.098434,0.0165817,0.0820057,0.0 097967,-0.0048307,-0.0491103,-0.0620636,-0.0445919,-0.0698221,-0.03695 54,-0.0144414,0.0056021,0.0089391,-0.0262933,0.0453167,-0.0155796,-0.0 029152,0.0440925,0.2121862,0.3644737,-0.6436651,0.002292,-0.0564605,-0 .0058612,-0.0599607,-0.0839149,-0.0027035,-0.0599601,-0.1066937,0.1640 561,0.0808783,0.1437238,-0.0227733,-0.0202603,0.0309993,0.0808117,-0.1 823673,0.0022895,0.1409578,0.0057381,-0.0642633,-0.027267,-0.0038913,- 0.042803,-0.0792659,0.0094969,-0.0407109,0.0078939,-0.1096199,0.015140 5,0.0273514,-0.0182535,0.0739996,-0.0237542,0.0603701,-0.0701254,0.089 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 13 13:29:18 2015.