Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3144. 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 19-Jan-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cop e Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_b.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 -2.26006 0.5418 0. H -2.25943 1.61743 -0.00077 C -1.03363 -0.10749 0.04866 H -0.11238 0.43996 0.08443 H -0.97295 -1.17974 0.05183 C -3.48724 -0.10615 -0.04772 H -3.54914 -1.17835 -0.04936 H -4.40787 0.44227 -0.08429 C -2.2343 -0.42992 2.18755 H -2.17597 -1.50312 2.23025 C -3.49429 0.14864 2.11154 H -4.384 -0.44956 2.09556 H -3.61365 1.21501 2.06646 C -1.04468 0.28583 2.21206 H -1.04167 1.35907 2.17201 H -0.09552 -0.20935 2.27155 Add virtual bond connecting atoms C11 and C6 Dist= 4.11D+00. Add virtual bond connecting atoms C14 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and H4 Dist= 4.40D+00. Add virtual bond connecting atoms H16 and H4 Dist= 4.31D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3885 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3886 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0722 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.074 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.1989 calculate D2E/DX2 analytically ! ! R7 R(4,14) 2.328 calculate D2E/DX2 analytically ! ! R8 R(4,16) 2.2815 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.074 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.0722 calculate D2E/DX2 analytically ! ! R11 R(6,11) 2.1742 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.3885 calculate D2E/DX2 analytically ! ! R14 R(9,14) 1.3886 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0722 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.074 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) 117.8465 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.8482 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.3053 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.42 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.122 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 86.9273 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 117.4581 calculate D2E/DX2 analytically ! ! A8 A(5,3,14) 100.1342 calculate D2E/DX2 analytically ! ! A9 A(3,4,16) 83.8596 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 121.1209 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 121.4215 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 85.0694 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 117.4576 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 96.7949 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 88.3468 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 117.8465 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 117.8482 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 124.3053 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 90.1489 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 85.5558 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 94.303 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 121.42 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 121.122 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 117.4581 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 83.9576 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 98.1657 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 88.139 calculate D2E/DX2 analytically ! ! A28 A(4,14,9) 111.1668 calculate D2E/DX2 analytically ! ! A29 A(4,14,15) 84.1821 calculate D2E/DX2 analytically ! ! A30 A(9,14,15) 121.1209 calculate D2E/DX2 analytically ! ! A31 A(9,14,16) 121.4215 calculate D2E/DX2 analytically ! ! A32 A(15,14,16) 117.4576 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 80.0131 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) -99.9869 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -85.0299 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -180.0 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) 94.9701 calculate D2E/DX2 analytically ! ! D13 D(1,3,4,16) 105.6551 calculate D2E/DX2 analytically ! ! D14 D(5,3,4,16) -74.3449 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,9) 58.2908 calculate D2E/DX2 analytically ! ! D16 D(1,3,14,15) -62.3642 calculate D2E/DX2 analytically ! ! D17 D(1,3,14,16) -179.8416 calculate D2E/DX2 analytically ! ! D18 D(5,3,14,9) -62.7878 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,15) 176.5572 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,16) 59.0798 calculate D2E/DX2 analytically ! ! D21 D(3,4,14,16) 118.5946 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) -52.3056 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) -173.8178 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) 68.9274 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) 68.5019 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) -53.0102 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) -170.2651 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) -174.0395 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) 64.4484 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) -52.8065 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) -84.8815 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 180.0 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) 95.1185 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 180.0 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) 0.0 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) 84.0918 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,4) 83.8694 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,15) 180.0 calculate D2E/DX2 analytically ! ! D40 D(10,9,14,16) 0.0 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,3) -95.9082 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,4) -96.1306 calculate D2E/DX2 analytically ! ! D43 D(11,9,14,15) 0.0 calculate D2E/DX2 analytically ! ! D44 D(11,9,14,16) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 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 -2.260062 0.541796 0.000000 2 1 0 -2.259429 1.617434 -0.000774 3 6 0 -1.033633 -0.107487 0.048655 4 1 0 -0.112381 0.439957 0.084434 5 1 0 -0.972948 -1.179744 0.051835 6 6 0 -3.487241 -0.106154 -0.047721 7 1 0 -3.549138 -1.178353 -0.049357 8 1 0 -4.407874 0.442266 -0.084290 9 6 0 -2.234302 -0.429916 2.187548 10 1 0 -2.175965 -1.503122 2.230250 11 6 0 -3.494287 0.148636 2.111535 12 1 0 -4.383996 -0.449564 2.095557 13 1 0 -3.613655 1.215007 2.066457 14 6 0 -1.044684 0.285831 2.212062 15 1 0 -1.041671 1.359066 2.172006 16 1 0 -0.095517 -0.209354 2.271546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075639 0.000000 3 C 1.388547 2.116689 0.000000 4 H 2.151751 2.450210 1.072232 0.000000 5 H 2.150127 3.079286 1.073977 1.834412 0.000000 6 C 1.388555 2.116715 2.455500 3.421313 2.735723 7 H 2.150131 3.079308 2.735712 3.801069 2.578176 8 H 2.151768 2.450267 3.421315 4.298805 3.801073 9 C 2.393795 2.996836 2.473950 3.111642 2.591241 10 H 3.027008 3.836965 2.830561 3.555061 2.509446 11 C 2.477189 2.853785 3.221163 3.953643 3.516264 12 H 3.144081 3.630546 3.941034 4.804430 4.042921 13 H 2.560405 2.503861 3.532283 4.097320 4.094736 14 C 2.536904 2.854017 2.198898 2.328034 2.611444 15 H 2.621072 2.504129 2.580593 2.462985 3.308383 16 H 3.226361 3.630855 2.414888 2.281523 2.576560 6 7 8 9 10 6 C 0.000000 7 H 1.073986 0.000000 8 H 1.072224 1.834409 0.000000 9 C 2.582849 2.700499 3.262876 0.000000 10 H 2.976595 2.680985 3.758064 1.075639 0.000000 11 C 2.174249 2.536408 2.396353 1.388547 2.116689 12 H 2.348561 2.414286 2.355348 2.151751 2.450210 13 H 2.496236 3.195153 2.419427 2.150127 3.079286 14 C 3.350576 3.678333 4.075383 1.388555 2.116715 15 H 3.613153 4.202420 4.154842 2.150131 3.079308 16 H 4.110164 4.272358 4.956914 2.151768 2.450267 11 12 13 14 15 11 C 0.000000 12 H 1.072232 0.000000 13 H 1.073977 1.834412 0.000000 14 C 2.455500 3.421313 2.735723 0.000000 15 H 2.735712 3.801069 2.578176 1.073986 0.000000 16 H 3.421315 4.298805 3.801073 1.072224 1.834409 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 -0.326217 -1.060710 -0.426918 2 1 0 -0.312034 -1.127007 -1.500418 3 6 0 0.847844 -1.348645 0.256264 4 1 0 1.742821 -1.628571 -0.263675 5 1 0 0.892813 -1.298948 1.328148 6 6 0 -1.517371 -0.692824 0.184553 7 1 0 -1.590567 -0.610361 1.252864 8 1 0 -2.397922 -0.480434 -0.389193 9 6 0 0.355084 1.069806 0.425716 10 1 0 0.409896 1.157843 1.496344 11 6 0 -0.860200 1.346258 -0.186430 12 1 0 -1.719743 1.638480 0.384071 13 1 0 -0.973926 1.274971 -1.251987 14 6 0 1.504251 0.687184 -0.253327 15 1 0 1.508652 0.582969 -1.322236 16 1 0 2.419662 0.484647 0.266930 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5227076 4.2274381 2.5989089 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 233.8749751669 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= 8.80D-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=4724672. 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) = -231.543586850 A.U. after 14 cycles NFock= 14 Conv=0.23D-08 -V/T= 2.0011 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=4701020. 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= 8.19D-02 1.51D-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= 5.54D-03 2.91D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.71D-05 1.84D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.38D-07 1.16D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.24D-09 9.39D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-11 7.41D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.48D-14 4.18D-08. 1 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.45D-16 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 303 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 -- -11.17581 -11.17204 -11.16791 -11.16535 -11.15324 Alpha occ. eigenvalues -- -11.15193 -1.10861 -1.02180 -0.95744 -0.86983 Alpha occ. eigenvalues -- -0.76294 -0.76190 -0.65084 -0.63636 -0.61572 Alpha occ. eigenvalues -- -0.58429 -0.54592 -0.51388 -0.50976 -0.49614 Alpha occ. eigenvalues -- -0.49533 -0.28391 -0.26755 Alpha virt. eigenvalues -- 0.13528 0.19889 0.26394 0.26808 0.27485 Alpha virt. eigenvalues -- 0.29750 0.32391 0.33657 0.36954 0.37508 Alpha virt. eigenvalues -- 0.38258 0.38329 0.43519 0.52721 0.55383 Alpha virt. eigenvalues -- 0.57112 0.61967 0.88412 0.88668 0.91955 Alpha virt. eigenvalues -- 0.94639 0.96115 1.00997 1.04206 1.06203 Alpha virt. eigenvalues -- 1.06742 1.08959 1.11016 1.15494 1.18692 Alpha virt. eigenvalues -- 1.22513 1.29456 1.30006 1.32961 1.35099 Alpha virt. eigenvalues -- 1.35261 1.38203 1.41694 1.42143 1.42832 Alpha virt. eigenvalues -- 1.48219 1.55476 1.58984 1.65577 1.75172 Alpha virt. eigenvalues -- 1.83244 1.84440 2.12048 2.22422 2.29937 Alpha virt. eigenvalues -- 2.68534 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.432743 0.405406 0.483145 -0.046157 -0.051415 0.469194 2 H 0.405406 0.450977 -0.038492 -0.001314 0.001858 -0.038936 3 C 0.483145 -0.038492 5.383232 0.393916 0.398430 -0.094083 4 H -0.046157 -0.001314 0.393916 0.453284 -0.020159 0.002424 5 H -0.051415 0.001858 0.398430 -0.020159 0.461754 0.001650 6 C 0.469194 -0.038936 -0.094083 0.002424 0.001650 5.360784 7 H -0.051203 0.001845 0.001859 0.000008 0.001406 0.397897 8 H -0.046426 -0.001330 0.002443 -0.000045 0.000010 0.392984 9 C -0.176480 0.001130 -0.090383 -0.000027 -0.001880 -0.068907 10 H 0.001111 0.000016 0.000559 0.000039 0.000573 0.000919 11 C -0.087473 0.000701 -0.022416 0.000148 0.000596 0.035363 12 H 0.000379 0.000030 0.000144 0.000000 -0.000003 -0.009038 13 H -0.003308 0.000620 0.000634 -0.000005 0.000002 -0.012821 14 C -0.075635 0.000443 0.029438 -0.009451 -0.008564 -0.013556 15 H -0.001752 0.000780 -0.009343 -0.000328 0.000461 0.000377 16 H 0.000796 0.000033 -0.007256 -0.001765 -0.000064 0.000035 7 8 9 10 11 12 1 C -0.051203 -0.046426 -0.176480 0.001111 -0.087473 0.000379 2 H 0.001845 -0.001330 0.001130 0.000016 0.000701 0.000030 3 C 0.001859 0.002443 -0.090383 0.000559 -0.022416 0.000144 4 H 0.000008 -0.000045 -0.000027 0.000039 0.000148 0.000000 5 H 0.001406 0.000010 -0.001880 0.000573 0.000596 -0.000003 6 C 0.397897 0.392984 -0.068907 0.000919 0.035363 -0.009038 7 H 0.460184 -0.020339 -0.001176 0.000563 -0.010286 -0.000579 8 H -0.020339 0.452295 0.000919 0.000012 -0.008647 -0.001518 9 C -0.001176 0.000919 5.425164 0.405698 0.473565 -0.045826 10 H 0.000563 0.000012 0.405698 0.450304 -0.037950 -0.001386 11 C -0.010286 -0.008647 0.473565 -0.037950 5.393947 0.394058 12 H -0.000579 -0.001518 -0.045826 -0.001386 0.394058 0.452565 13 H 0.000660 -0.000379 -0.051965 0.001855 0.400199 -0.020237 14 C 0.000344 0.000048 0.477861 -0.038996 -0.094764 0.002446 15 H 0.000004 -0.000002 -0.050805 0.001836 0.001861 0.000009 16 H 0.000000 0.000000 -0.045743 -0.001326 0.002422 -0.000044 13 14 15 16 1 C -0.003308 -0.075635 -0.001752 0.000796 2 H 0.000620 0.000443 0.000780 0.000033 3 C 0.000634 0.029438 -0.009343 -0.007256 4 H -0.000005 -0.009451 -0.000328 -0.001765 5 H 0.000002 -0.008564 0.000461 -0.000064 6 C -0.012821 -0.013556 0.000377 0.000035 7 H 0.000660 0.000344 0.000004 0.000000 8 H -0.000379 0.000048 -0.000002 0.000000 9 C -0.051965 0.477861 -0.050805 -0.045743 10 H 0.001855 -0.038996 0.001836 -0.001326 11 C 0.400199 -0.094764 0.001861 0.002422 12 H -0.020237 0.002446 0.000009 -0.000044 13 H 0.466029 0.001884 0.001379 0.000011 14 C 0.001884 5.359991 0.396832 0.391910 15 H 0.001379 0.396832 0.459362 -0.020403 16 H 0.000011 0.391910 -0.020403 0.449798 Mulliken charges: 1 1 C -0.252925 2 H 0.216234 3 C -0.431826 4 H 0.229430 5 H 0.215346 6 C -0.424284 7 H 0.218812 8 H 0.229974 9 C -0.251144 10 H 0.216171 11 C -0.441325 12 H 0.228999 13 H 0.215444 14 C -0.420233 15 H 0.219731 16 H 0.231596 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036691 3 C 0.012951 6 C 0.024502 9 C -0.034973 11 C 0.003118 14 C 0.031093 APT charges: 1 1 C -0.470740 2 H 0.432965 3 C -0.856467 4 H 0.486887 5 H 0.380558 6 C -0.850571 7 H 0.381505 8 H 0.500530 9 C -0.483431 10 H 0.439747 11 C -0.860853 12 H 0.490258 13 H 0.367297 14 C -0.843744 15 H 0.377952 16 H 0.508105 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.037776 3 C 0.010979 6 C 0.031464 9 C -0.043683 11 C -0.003298 14 C 0.042314 Electronic spatial extent (au): = 554.1804 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0983 Y= -0.0312 Z= 0.0048 Tot= 0.1032 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6415 YY= -47.4037 ZZ= -35.6969 XY= -3.0648 XZ= -0.0920 YZ= 0.1037 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9392 YY= -7.8230 ZZ= 3.8838 XY= -3.0648 XZ= -0.0920 YZ= 0.1037 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5645 YYY= -0.1060 ZZZ= 0.0480 XYY= 0.1639 XXY= 0.0275 XXZ= -0.0163 XZZ= -0.0793 YZZ= -0.0536 YYZ= 0.4304 XYZ= -0.0088 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -318.4841 YYYY= -370.0350 ZZZZ= -92.0679 XXXY= -12.9988 XXXZ= 2.0795 YYYX= -12.3936 YYYZ= 1.2765 ZZZX= -0.2895 ZZZY= -0.0282 XXYY= -115.7478 XXZZ= -70.3522 YYZZ= -69.5453 XXYZ= 2.0777 YYXZ= -1.3709 ZZXY= -1.4734 N-N= 2.338749751669D+02 E-N=-1.005991055408D+03 KE= 2.312909281993D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 82.341 -4.252 62.487 -1.998 -5.694 51.067 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 0.008112553 -0.005465907 -0.109272198 2 1 -0.000094651 -0.000693331 0.000659658 3 6 -0.022298865 0.028708126 0.017179490 4 1 -0.000360490 -0.000005620 -0.014790504 5 1 0.001184358 0.001780785 -0.005354200 6 6 0.022283626 0.021424050 0.030665072 7 1 -0.000031160 0.001574954 -0.008167434 8 1 0.001206916 -0.000196186 -0.012060456 9 6 -0.003815968 0.006322128 0.105902817 10 1 0.000131741 0.000645007 -0.000593922 11 6 0.019348654 -0.021672136 -0.023619042 12 1 0.000201784 0.000502799 0.014297441 13 1 -0.001320931 -0.001739151 0.010183222 14 6 -0.023783371 -0.030070933 -0.023234059 15 1 0.000617966 -0.001440307 0.006540200 16 1 -0.001382164 0.000325721 0.011663915 ------------------------------------------------------------------- Cartesian Forces: Max 0.109272198 RMS 0.025493693 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.047236607 RMS 0.011516926 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07104 -0.00043 0.00910 0.01282 0.01321 Eigenvalues --- 0.01583 0.01730 0.01910 0.02409 0.02952 Eigenvalues --- 0.03378 0.03840 0.04248 0.04498 0.05524 Eigenvalues --- 0.05976 0.06269 0.06534 0.06955 0.07289 Eigenvalues --- 0.07589 0.08749 0.11312 0.13236 0.14532 Eigenvalues --- 0.14868 0.15736 0.18593 0.33446 0.36193 Eigenvalues --- 0.38387 0.39042 0.39095 0.39666 0.39760 Eigenvalues --- 0.39873 0.39923 0.40303 0.40502 0.44078 Eigenvalues --- 0.47647 0.53374 Eigenvectors required to have negative eigenvalues: R11 R6 D4 D1 D13 1 -0.50762 0.42772 0.25079 0.21133 -0.17856 D32 D8 D35 D44 R7 1 0.17476 0.16916 0.16903 0.16876 0.16421 RFO step: Lambda0=1.180049725D-04 Lambda=-6.31857825D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.582 Iteration 1 RMS(Cart)= 0.06119741 RMS(Int)= 0.00424531 Iteration 2 RMS(Cart)= 0.00356100 RMS(Int)= 0.00264381 Iteration 3 RMS(Cart)= 0.00001571 RMS(Int)= 0.00264379 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00264379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03266 -0.00069 0.00000 -0.00231 -0.00231 2.03035 R2 2.62397 -0.02373 0.00000 -0.01449 -0.01360 2.61038 R3 2.62399 -0.02063 0.00000 -0.00124 -0.00023 2.62376 R4 2.02622 -0.00956 0.00000 -0.00756 -0.00627 2.01995 R5 2.02952 -0.00173 0.00000 -0.00227 -0.00227 2.02725 R6 4.15531 0.02194 0.00000 -0.10024 -0.09450 4.06081 R7 4.39935 0.01622 0.00000 0.04280 0.04105 4.44040 R8 4.31145 0.01308 0.00000 0.06888 0.06650 4.37796 R9 2.02954 -0.00156 0.00000 -0.00353 -0.00353 2.02601 R10 2.02621 -0.00073 0.00000 0.00108 0.00108 2.02729 R11 4.10873 0.04724 0.00000 -0.07684 -0.07830 4.03044 R12 2.03266 -0.00066 0.00000 -0.00189 -0.00189 2.03077 R13 2.62397 -0.01910 0.00000 -0.00682 -0.00777 2.61621 R14 2.62399 -0.01889 0.00000 -0.00995 -0.01096 2.61303 R15 2.02622 -0.00066 0.00000 0.00121 0.00121 2.02743 R16 2.02952 -0.00201 0.00000 -0.00331 -0.00331 2.02622 R17 2.02954 -0.00168 0.00000 -0.00332 -0.00332 2.02622 R18 2.02621 -0.00660 0.00000 -0.00215 -0.00305 2.02316 A1 2.05681 0.00230 0.00000 0.03270 0.03283 2.08964 A2 2.05684 0.00216 0.00000 0.02382 0.02402 2.08086 A3 2.16954 -0.00446 0.00000 -0.05652 -0.06170 2.10783 A4 2.11918 0.00271 0.00000 0.02936 0.02509 2.14427 A5 2.11398 0.00255 0.00000 -0.00613 -0.00780 2.10618 A6 1.51717 0.01155 0.00000 0.07322 0.07753 1.59470 A7 2.05003 -0.00526 0.00000 -0.02323 -0.02287 2.02716 A8 1.74767 -0.00950 0.00000 -0.04754 -0.04813 1.69954 A9 1.46363 0.00444 0.00000 -0.03492 -0.03264 1.43098 A10 2.11396 0.00120 0.00000 0.00106 -0.00219 2.11177 A11 2.11920 -0.00084 0.00000 -0.00206 -0.00993 2.10927 A12 1.48474 0.01557 0.00000 0.09811 0.10358 1.58832 A13 2.05002 -0.00036 0.00000 0.00100 -0.00034 2.04968 A14 1.68939 -0.01083 0.00000 -0.03270 -0.03347 1.65592 A15 1.54194 0.00980 0.00000 0.07680 0.07426 1.61621 A16 2.05681 0.00251 0.00000 0.02221 0.02402 2.08083 A17 2.05684 0.00222 0.00000 0.01988 0.02152 2.07836 A18 2.16954 -0.00473 0.00000 -0.04209 -0.04875 2.12079 A19 1.57339 0.00462 0.00000 0.05224 0.05663 1.63002 A20 1.49323 0.01743 0.00000 0.10089 0.09944 1.59267 A21 1.64590 -0.00785 0.00000 -0.00737 -0.00892 1.63698 A22 2.11918 -0.00167 0.00000 -0.00201 -0.00806 2.11111 A23 2.11398 0.00227 0.00000 0.00200 -0.00167 2.11230 A24 2.05003 -0.00060 0.00000 0.00001 -0.00284 2.04719 A25 1.46534 0.01680 0.00000 0.08294 0.08696 1.55229 A26 1.71331 -0.00876 0.00000 -0.03017 -0.03151 1.68181 A27 1.53832 -0.00001 0.00000 0.04526 0.04456 1.58288 A28 1.94023 0.01244 0.00000 0.08011 0.08180 2.02202 A29 1.46925 -0.00402 0.00000 -0.00039 -0.00003 1.46922 A30 2.11396 0.00403 0.00000 0.00277 -0.00007 2.11389 A31 2.11920 -0.00370 0.00000 0.00370 0.00069 2.11989 A32 2.05002 -0.00033 0.00000 -0.00648 -0.00666 2.04336 D1 0.00000 -0.00079 0.00000 -0.05906 -0.06155 -0.06155 D2 3.14159 0.00207 0.00000 0.05437 0.05618 -3.08542 D3 1.39649 0.00607 0.00000 0.06607 0.06624 1.46274 D4 3.14159 0.01862 0.00000 0.04938 0.04493 -3.09666 D5 0.00000 0.02148 0.00000 0.16280 0.16266 0.16266 D6 -1.74510 0.02548 0.00000 0.17451 0.17273 -1.57237 D7 3.14159 -0.00201 0.00000 -0.07480 -0.07622 3.06538 D8 0.00000 0.01595 0.00000 0.09751 0.09713 0.09713 D9 -1.48405 -0.00540 0.00000 -0.05432 -0.05302 -1.53707 D10 0.00000 -0.02142 0.00000 -0.18323 -0.18217 -0.18217 D11 -3.14159 -0.00345 0.00000 -0.01093 -0.00883 3.13277 D12 1.65754 -0.02481 0.00000 -0.16276 -0.15897 1.49857 D13 1.84403 0.00879 0.00000 0.10224 0.10694 1.95096 D14 -1.29756 0.00603 0.00000 -0.00719 -0.00584 -1.30340 D15 1.01737 0.01007 0.00000 0.07165 0.06578 1.08314 D16 -1.08846 0.00391 0.00000 0.05907 0.05628 -1.03218 D17 -3.13883 0.00458 0.00000 0.06021 0.05856 -3.08026 D18 -1.09585 0.00587 0.00000 0.06711 0.06407 -1.03178 D19 3.08150 -0.00029 0.00000 0.05453 0.05458 3.13608 D20 1.03114 0.00038 0.00000 0.05567 0.05686 1.08800 D21 2.06987 0.00612 0.00000 0.08355 0.08593 2.15580 D22 -0.91291 -0.00472 0.00000 -0.06259 -0.05628 -0.96918 D23 -3.03369 -0.00186 0.00000 -0.05139 -0.04931 -3.08301 D24 1.20301 -0.00241 0.00000 -0.05626 -0.05291 1.15010 D25 1.19558 -0.00184 0.00000 -0.05200 -0.04897 1.14661 D26 -0.92520 0.00103 0.00000 -0.04080 -0.04201 -0.96721 D27 -2.97169 0.00047 0.00000 -0.04566 -0.04561 -3.01729 D28 -3.03756 -0.00135 0.00000 -0.04279 -0.04253 -3.08009 D29 1.12484 0.00152 0.00000 -0.03158 -0.03557 1.08927 D30 -0.92165 0.00096 0.00000 -0.03645 -0.03916 -0.96081 D31 -1.48146 -0.01057 0.00000 -0.05643 -0.05671 -1.53818 D32 0.00000 0.01279 0.00000 0.09405 0.09378 0.09378 D33 3.14159 -0.00432 0.00000 -0.07960 -0.08060 3.06099 D34 1.66013 -0.02634 0.00000 -0.14440 -0.14352 1.51661 D35 3.14159 -0.00298 0.00000 0.00608 0.00697 -3.13462 D36 0.00000 -0.02009 0.00000 -0.16757 -0.16741 -0.16741 D37 1.46768 0.00342 0.00000 0.04470 0.04435 1.51202 D38 1.46380 -0.00186 0.00000 0.00600 0.00516 1.46896 D39 3.14159 0.00301 0.00000 0.05874 0.05976 -3.08183 D40 0.00000 -0.00770 0.00000 -0.06011 -0.06162 -0.06162 D41 -1.67391 0.01919 0.00000 0.13267 0.13104 -1.54288 D42 -1.67780 0.01391 0.00000 0.09397 0.09185 -1.58595 D43 0.00000 0.01878 0.00000 0.14671 0.14645 0.14645 D44 3.14159 0.00807 0.00000 0.02786 0.02507 -3.11652 Item Value Threshold Converged? Maximum Force 0.047237 0.000450 NO RMS Force 0.011517 0.000300 NO Maximum Displacement 0.289544 0.001800 NO RMS Displacement 0.062147 0.001200 NO Predicted change in Energy=-4.007350D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.246689 0.609770 -0.086192 2 1 0 -2.250476 1.682039 -0.153994 3 6 0 -1.049171 -0.063130 0.059715 4 1 0 -0.101643 0.431584 0.054981 5 1 0 -1.022547 -1.135427 0.077394 6 6 0 -3.455786 -0.069582 -0.020493 7 1 0 -3.487756 -1.141221 -0.022190 8 1 0 -4.386829 0.452913 -0.125595 9 6 0 -2.243663 -0.487965 2.253454 10 1 0 -2.183805 -1.557043 2.344750 11 6 0 -3.483742 0.109294 2.104623 12 1 0 -4.385542 -0.468780 2.164968 13 1 0 -3.584282 1.176609 2.084633 14 6 0 -1.074551 0.247311 2.185911 15 1 0 -1.095119 1.318718 2.149285 16 1 0 -0.115186 -0.218789 2.278492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074417 0.000000 3 C 1.381351 2.129417 0.000000 4 H 2.157058 2.494953 1.068913 0.000000 5 H 2.137989 3.082121 1.072774 1.817716 0.000000 6 C 1.388435 2.130440 2.407959 3.392217 2.658244 7 H 2.147164 3.085293 2.667524 3.734358 2.467226 8 H 2.146243 2.464866 3.382395 4.289042 3.725913 9 C 2.584372 3.241107 2.533730 3.204232 2.577900 10 H 3.257072 4.091433 2.956443 3.678733 2.582089 11 C 2.565239 3.015929 3.184103 3.967808 3.422933 12 H 3.287201 3.816035 3.965856 4.859475 4.013991 13 H 2.612077 2.654421 3.473332 4.099186 3.992118 14 C 2.582196 2.986034 2.148890 2.349759 2.522006 15 H 2.612676 2.602296 2.505577 2.481956 3.212604 16 H 3.289612 3.753612 2.412371 2.316716 2.551149 6 7 8 9 10 6 C 0.000000 7 H 1.072117 0.000000 8 H 1.072795 1.833109 0.000000 9 C 2.610579 2.674522 3.337407 0.000000 10 H 3.069992 2.734154 3.872447 1.074637 0.000000 11 C 2.132814 2.467212 2.430538 1.384437 2.127011 12 H 2.408329 2.458019 2.469049 2.143792 2.462577 13 H 2.449707 3.133745 2.460270 2.143961 3.082507 14 C 3.261736 3.553490 4.044320 1.382757 2.123998 15 H 3.494003 4.060949 4.093904 2.143387 3.081143 16 H 4.057980 4.185480 4.947500 2.145576 2.464650 11 12 13 14 15 11 C 0.000000 12 H 1.072872 0.000000 13 H 1.072227 1.831879 0.000000 14 C 2.414510 3.387608 2.678171 0.000000 15 H 2.677727 3.744633 2.494054 1.072230 0.000000 16 H 3.388959 4.279173 3.744242 1.070608 1.827811 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 -0.484978 -1.132394 -0.395268 2 1 0 -0.540275 -1.334430 -1.449069 3 6 0 0.680048 -1.406355 0.294507 4 1 0 1.529327 -1.867916 -0.161851 5 1 0 0.735371 -1.258906 1.355658 6 6 0 -1.542932 -0.483283 0.226939 7 1 0 -1.548966 -0.329165 1.287904 8 1 0 -2.445247 -0.262685 -0.309767 9 6 0 0.510999 1.119994 0.388156 10 1 0 0.626977 1.319602 1.437704 11 6 0 -0.692291 1.418962 -0.227779 12 1 0 -1.475081 1.922806 0.305546 13 1 0 -0.815719 1.300637 -1.286286 14 6 0 1.530565 0.478312 -0.290628 15 1 0 1.472926 0.311410 -1.348218 16 1 0 2.452216 0.227235 0.192820 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5056613 4.2069665 2.5864444 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 233.5528459079 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= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997808 0.028920 -0.009418 0.058769 Ang= 7.59 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=4724715. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.582603127 A.U. after 13 cycles NFock= 13 Conv=0.36D-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 0.003425147 -0.014685671 -0.067103998 2 1 0.000295151 -0.000526850 0.000374758 3 6 -0.010411899 0.023163464 0.018931231 4 1 0.001712134 0.002307704 -0.013713964 5 1 0.000672304 0.000832836 -0.005696453 6 6 0.011343642 0.022574166 0.027319383 7 1 -0.000503733 0.000785010 -0.008134133 8 1 0.000054830 -0.001877498 -0.008652416 9 6 -0.001238648 0.013172178 0.068564750 10 1 -0.000024967 0.000447795 -0.000511544 11 6 0.007887221 -0.020270316 -0.025190041 12 1 -0.000383229 0.001830006 0.009764528 13 1 -0.001131974 -0.000894394 0.009131210 14 6 -0.012961009 -0.026530152 -0.022051543 15 1 0.000521764 -0.000625179 0.006549798 16 1 0.000743266 0.000296901 0.010418436 ------------------------------------------------------------------- Cartesian Forces: Max 0.068564750 RMS 0.017779662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024675207 RMS 0.006894911 Search for a saddle point. Step number 2 out of a maximum of 100 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 --- -0.07095 0.00735 0.00905 0.01281 0.01332 Eigenvalues --- 0.01580 0.01719 0.01910 0.02405 0.02953 Eigenvalues --- 0.03377 0.03822 0.04271 0.04507 0.05520 Eigenvalues --- 0.05963 0.06257 0.06523 0.06927 0.07262 Eigenvalues --- 0.07559 0.08709 0.11294 0.13243 0.14468 Eigenvalues --- 0.14781 0.15697 0.18372 0.33365 0.36161 Eigenvalues --- 0.38356 0.39045 0.39088 0.39666 0.39760 Eigenvalues --- 0.39873 0.39922 0.40303 0.40503 0.44051 Eigenvalues --- 0.47651 0.53422 Eigenvectors required to have negative eigenvalues: R11 R6 D4 D1 D13 1 -0.51105 0.42677 0.25374 0.21190 -0.17903 D32 D44 D8 D35 R7 1 0.17347 0.17062 0.16822 0.16770 0.16387 RFO step: Lambda0=6.707159684D-06 Lambda=-3.63853760D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.874 Iteration 1 RMS(Cart)= 0.05351525 RMS(Int)= 0.00307645 Iteration 2 RMS(Cart)= 0.00240415 RMS(Int)= 0.00227650 Iteration 3 RMS(Cart)= 0.00000425 RMS(Int)= 0.00227650 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00227650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03035 -0.00055 0.00000 -0.00082 -0.00082 2.02953 R2 2.61038 -0.01053 0.00000 -0.00663 -0.00668 2.60370 R3 2.62376 -0.00952 0.00000 -0.00426 -0.00418 2.61958 R4 2.01995 -0.00404 0.00000 -0.00221 -0.00142 2.01853 R5 2.02725 -0.00091 0.00000 -0.00139 -0.00139 2.02586 R6 4.06081 0.01155 0.00000 -0.07093 -0.06756 3.99325 R7 4.44040 0.01019 0.00000 0.07279 0.07222 4.51262 R8 4.37796 0.00962 0.00000 0.13401 0.13211 4.51007 R9 2.02601 -0.00076 0.00000 -0.00165 -0.00165 2.02436 R10 2.02729 -0.00011 0.00000 0.00144 0.00144 2.02873 R11 4.03044 0.02468 0.00000 -0.04118 -0.04206 3.98837 R12 2.03077 -0.00049 0.00000 -0.00118 -0.00118 2.02959 R13 2.61621 -0.00729 0.00000 -0.00355 -0.00352 2.61269 R14 2.61303 -0.00878 0.00000 -0.00657 -0.00666 2.60637 R15 2.02743 -0.00011 0.00000 0.00142 0.00142 2.02886 R16 2.02622 -0.00095 0.00000 -0.00154 -0.00154 2.02467 R17 2.02622 -0.00086 0.00000 -0.00168 -0.00168 2.02454 R18 2.02316 -0.00254 0.00000 0.00060 0.00047 2.02362 A1 2.08964 0.00036 0.00000 0.00994 0.01033 2.09997 A2 2.08086 0.00046 0.00000 0.00692 0.00745 2.08831 A3 2.10783 -0.00195 0.00000 -0.02656 -0.03235 2.07548 A4 2.14427 0.00190 0.00000 0.01160 0.00624 2.15051 A5 2.10618 0.00039 0.00000 -0.01029 -0.01261 2.09357 A6 1.59470 0.00814 0.00000 0.07233 0.07367 1.66837 A7 2.02716 -0.00274 0.00000 -0.01467 -0.01533 2.01183 A8 1.69954 -0.00538 0.00000 -0.03078 -0.03048 1.66906 A9 1.43098 0.00176 0.00000 -0.04975 -0.04858 1.38240 A10 2.11177 -0.00058 0.00000 -0.00752 -0.01197 2.09980 A11 2.10927 -0.00076 0.00000 -0.01189 -0.01928 2.08999 A12 1.58832 0.01054 0.00000 0.09327 0.09503 1.68335 A13 2.04968 -0.00070 0.00000 -0.00734 -0.01010 2.03958 A14 1.65592 -0.00535 0.00000 -0.00956 -0.00922 1.64670 A15 1.61621 0.00663 0.00000 0.07303 0.07238 1.68859 A16 2.08083 0.00118 0.00000 0.01238 0.01298 2.09381 A17 2.07836 0.00106 0.00000 0.01097 0.01136 2.08972 A18 2.12079 -0.00302 0.00000 -0.03120 -0.03710 2.08369 A19 1.63002 0.00426 0.00000 0.05957 0.06206 1.69209 A20 1.59267 0.01084 0.00000 0.09233 0.09149 1.68416 A21 1.63698 -0.00369 0.00000 0.00508 0.00473 1.64171 A22 2.11111 -0.00096 0.00000 -0.00988 -0.01628 2.09483 A23 2.11230 -0.00011 0.00000 -0.00871 -0.01305 2.09925 A24 2.04719 -0.00088 0.00000 -0.00814 -0.01183 2.03535 A25 1.55229 0.01124 0.00000 0.09397 0.09619 1.64848 A26 1.68181 -0.00463 0.00000 -0.01451 -0.01472 1.66709 A27 1.58288 0.00088 0.00000 0.04854 0.04761 1.63049 A28 2.02202 0.00886 0.00000 0.08557 0.08655 2.10858 A29 1.46922 -0.00201 0.00000 0.00287 0.00363 1.47286 A30 2.11389 0.00074 0.00000 -0.00990 -0.01394 2.09995 A31 2.11989 -0.00101 0.00000 0.00502 0.00030 2.12020 A32 2.04336 -0.00066 0.00000 -0.01042 -0.01168 2.03168 D1 -0.06155 -0.00239 0.00000 -0.08781 -0.08900 -0.15055 D2 -3.08542 0.00254 0.00000 0.05366 0.05406 -3.03136 D3 1.46274 0.00385 0.00000 0.04713 0.04729 1.51002 D4 -3.09666 0.00998 0.00000 0.01785 0.01565 -3.08101 D5 0.16266 0.01491 0.00000 0.15932 0.15871 0.32137 D6 -1.57237 0.01622 0.00000 0.15280 0.15194 -1.42043 D7 3.06538 -0.00317 0.00000 -0.07808 -0.07798 2.98740 D8 0.09713 0.01092 0.00000 0.10710 0.10596 0.20309 D9 -1.53707 -0.00309 0.00000 -0.03333 -0.03283 -1.56990 D10 -0.18217 -0.01548 0.00000 -0.18302 -0.18172 -0.36389 D11 3.13277 -0.00140 0.00000 0.00216 0.00222 3.13499 D12 1.49857 -0.01541 0.00000 -0.13828 -0.13657 1.36200 D13 1.95096 0.00745 0.00000 0.11271 0.11468 2.06564 D14 -1.30340 0.00291 0.00000 -0.02263 -0.02218 -1.32558 D15 1.08314 0.00344 0.00000 0.02470 0.01898 1.10213 D16 -1.03218 0.00156 0.00000 0.02414 0.02110 -1.01108 D17 -3.08026 0.00245 0.00000 0.02929 0.02783 -3.05244 D18 -1.03178 0.00226 0.00000 0.02641 0.02356 -1.00822 D19 3.13608 0.00039 0.00000 0.02585 0.02567 -3.12143 D20 1.08800 0.00127 0.00000 0.03100 0.03240 1.12040 D21 2.15580 0.00462 0.00000 0.05617 0.05827 2.21406 D22 -0.96918 -0.00024 0.00000 -0.02070 -0.01527 -0.98445 D23 -3.08301 -0.00043 0.00000 -0.02205 -0.02052 -3.10353 D24 1.15010 -0.00027 0.00000 -0.02213 -0.01940 1.13070 D25 1.14661 -0.00004 0.00000 -0.01866 -0.01582 1.13079 D26 -0.96721 -0.00024 0.00000 -0.02002 -0.02107 -0.98828 D27 -3.01729 -0.00007 0.00000 -0.02009 -0.01994 -3.03724 D28 -3.08009 -0.00046 0.00000 -0.01819 -0.01757 -3.09766 D29 1.08927 -0.00066 0.00000 -0.01954 -0.02282 1.06646 D30 -0.96081 -0.00049 0.00000 -0.01962 -0.02169 -0.98250 D31 -1.53818 -0.00601 0.00000 -0.03699 -0.03706 -1.57524 D32 0.09378 0.00916 0.00000 0.10611 0.10525 0.19903 D33 3.06099 -0.00427 0.00000 -0.07830 -0.07827 2.98272 D34 1.51661 -0.01653 0.00000 -0.14252 -0.14174 1.37487 D35 -3.13462 -0.00136 0.00000 0.00058 0.00057 -3.13405 D36 -0.16741 -0.01479 0.00000 -0.18383 -0.18295 -0.35036 D37 1.51202 0.00174 0.00000 0.02189 0.02191 1.53393 D38 1.46896 -0.00076 0.00000 0.00429 0.00425 1.47320 D39 -3.08183 0.00317 0.00000 0.06131 0.06127 -3.02057 D40 -0.06162 -0.00619 0.00000 -0.09243 -0.09335 -0.15497 D41 -1.54288 0.01224 0.00000 0.12720 0.12625 -1.41663 D42 -1.58595 0.00974 0.00000 0.10961 0.10859 -1.47736 D43 0.14645 0.01367 0.00000 0.16663 0.16561 0.31206 D44 -3.11652 0.00431 0.00000 0.01288 0.01099 -3.10553 Item Value Threshold Converged? Maximum Force 0.024675 0.000450 NO RMS Force 0.006895 0.000300 NO Maximum Displacement 0.249307 0.001800 NO RMS Displacement 0.053815 0.001200 NO Predicted change in Energy=-2.499796D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.236919 0.642502 -0.169818 2 1 0 -2.243190 1.710172 -0.285921 3 6 0 -1.054432 -0.024741 0.064479 4 1 0 -0.096671 0.444937 0.009158 5 1 0 -1.038371 -1.096567 0.078644 6 6 0 -3.434014 -0.036206 -0.002703 7 1 0 -3.456430 -1.106931 -0.027346 8 1 0 -4.363420 0.472506 -0.175731 9 6 0 -2.253779 -0.524951 2.329729 10 1 0 -2.194352 -1.589743 2.456976 11 6 0 -3.478187 0.076349 2.104385 12 1 0 -4.384364 -0.483947 2.236970 13 1 0 -3.567051 1.143930 2.121536 14 6 0 -1.098296 0.209698 2.164114 15 1 0 -1.135795 1.280255 2.147461 16 1 0 -0.131512 -0.230963 2.297812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073983 0.000000 3 C 1.377818 2.132099 0.000000 4 H 2.156786 2.509071 1.068160 0.000000 5 H 2.126643 3.076082 1.072040 1.807723 0.000000 6 C 1.386221 2.132630 2.380558 3.371869 2.621085 7 H 2.137293 3.078129 2.636126 3.701028 2.420403 8 H 2.133293 2.457506 3.354752 4.270843 3.685465 9 C 2.758798 3.440569 2.611514 3.313435 2.621326 10 H 3.447430 4.291306 3.077774 3.812086 2.689978 11 C 2.652032 3.147723 3.169547 3.995058 3.381133 12 H 3.416583 3.970361 4.002379 4.920395 4.028566 13 H 2.696476 2.805190 3.451163 4.122411 3.948095 14 C 2.632683 3.092713 2.113138 2.387975 2.461525 15 H 2.643668 2.707859 2.459359 2.519896 3.152583 16 H 3.359297 3.860423 2.425301 2.386628 2.548798 6 7 8 9 10 6 C 0.000000 7 H 1.071243 0.000000 8 H 1.073556 1.827367 0.000000 9 C 2.659336 2.709404 3.423863 0.000000 10 H 3.162319 2.828039 3.986086 1.074014 0.000000 11 C 2.110555 2.438217 2.477804 1.382575 2.132701 12 H 2.473818 2.525133 2.595452 2.132997 2.463197 13 H 2.433682 3.113888 2.522390 2.133820 3.077302 14 C 3.195488 3.478046 4.025541 1.379231 2.127227 15 H 3.411463 3.976655 4.057985 2.131168 3.074610 16 H 4.029494 4.150754 4.952003 2.142771 2.475262 11 12 13 14 15 11 C 0.000000 12 H 1.073624 0.000000 13 H 1.071410 1.825188 0.000000 14 C 2.384372 3.359270 2.639953 0.000000 15 H 2.634017 3.697786 2.435213 1.071343 0.000000 16 H 3.366317 4.260805 3.704637 1.070854 1.820706 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 -1.312095 -0.258840 -0.352023 2 1 0 -1.607686 -0.338801 -1.381426 3 6 0 -0.772583 -1.344285 0.303048 4 1 0 -0.745588 -2.326464 -0.115953 5 1 0 -0.573625 -1.289926 1.355061 6 6 0 -1.235098 0.990172 0.244341 7 1 0 -1.080465 1.076195 1.300869 8 1 0 -1.645663 1.846072 -0.257050 9 6 0 1.310949 0.229481 0.349510 10 1 0 1.625789 0.258662 1.375926 11 6 0 0.784326 1.361832 -0.243757 12 1 0 0.856439 2.311225 0.252348 13 1 0 0.604284 1.384452 -1.299689 14 6 0 1.218901 -0.981840 -0.303565 15 1 0 1.014146 -1.015394 -1.354624 16 1 0 1.585960 -1.885137 0.139212 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5952341 4.0539561 2.5360088 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 232.7036203876 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= 9.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.883001 0.011733 -0.015883 0.468955 Ang= 55.99 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=4724645. 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) = -231.606530199 A.U. after 13 cycles NFock= 13 Conv=0.73D-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 0.001226887 -0.014159108 -0.030813544 2 1 0.000511491 -0.000248833 0.000230334 3 6 -0.001234357 0.013272171 0.016526990 4 1 0.002342728 0.003158929 -0.010621414 5 1 0.000682193 0.000035144 -0.004895238 6 6 0.001212831 0.016290950 0.017782756 7 1 -0.001040277 0.000062286 -0.005934652 8 1 -0.001201173 -0.002710545 -0.003900083 9 6 0.000717713 0.014109342 0.033242647 10 1 -0.000224666 0.000147841 -0.000459595 11 6 -0.000612026 -0.014501385 -0.018353296 12 1 -0.001205087 0.002212697 0.003998592 13 1 -0.001192119 -0.000170256 0.006113188 14 6 -0.002313451 -0.017800453 -0.015782856 15 1 0.001003500 0.000119499 0.005085034 16 1 0.001325813 0.000181723 0.007781137 ------------------------------------------------------------------- Cartesian Forces: Max 0.033242647 RMS 0.010178508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008237769 RMS 0.003088002 Search for a saddle point. Step number 3 out of a maximum of 100 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 --- -0.07058 0.00826 0.01250 0.01305 0.01569 Eigenvalues --- 0.01662 0.01879 0.02103 0.02398 0.02957 Eigenvalues --- 0.03364 0.03766 0.04248 0.04519 0.05455 Eigenvalues --- 0.05899 0.06223 0.06470 0.06844 0.07175 Eigenvalues --- 0.07412 0.08552 0.11233 0.12908 0.14190 Eigenvalues --- 0.14487 0.15332 0.17876 0.33145 0.36070 Eigenvalues --- 0.38247 0.39045 0.39073 0.39662 0.39758 Eigenvalues --- 0.39869 0.39918 0.40302 0.40504 0.43964 Eigenvalues --- 0.47636 0.53525 Eigenvectors required to have negative eigenvalues: R11 R6 D4 D1 D13 1 0.51577 -0.42894 -0.25382 -0.20967 0.17758 D32 D44 D8 R7 D35 1 -0.17047 -0.17028 -0.16556 -0.16487 -0.16486 RFO step: Lambda0=4.165116671D-06 Lambda=-1.53118042D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.865 Iteration 1 RMS(Cart)= 0.03351654 RMS(Int)= 0.00182702 Iteration 2 RMS(Cart)= 0.00147452 RMS(Int)= 0.00145394 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00145394 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00145394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02953 -0.00028 0.00000 0.00149 0.00149 2.03102 R2 2.60370 -0.00064 0.00000 0.00462 0.00445 2.60814 R3 2.61958 -0.00032 0.00000 0.00051 0.00038 2.61995 R4 2.01853 0.00000 0.00000 0.00206 0.00242 2.02095 R5 2.02586 -0.00009 0.00000 0.00045 0.00045 2.02631 R6 3.99325 0.00336 0.00000 -0.06874 -0.06951 3.92374 R7 4.51262 0.00487 0.00000 0.07833 0.07871 4.59133 R8 4.51007 0.00609 0.00000 0.19710 0.19657 4.70664 R9 2.02436 0.00010 0.00000 0.00246 0.00246 2.02681 R10 2.02873 0.00038 0.00000 0.00157 0.00157 2.03030 R11 3.98837 0.00748 0.00000 -0.05773 -0.05725 3.93112 R12 2.02959 -0.00021 0.00000 0.00080 0.00080 2.03039 R13 2.61269 0.00173 0.00000 0.00951 0.00969 2.62238 R14 2.60637 -0.00065 0.00000 0.00405 0.00418 2.61055 R15 2.02886 0.00036 0.00000 0.00147 0.00147 2.03033 R16 2.02467 0.00003 0.00000 0.00218 0.00218 2.02685 R17 2.02454 0.00001 0.00000 0.00167 0.00167 2.02622 R18 2.02362 0.00010 0.00000 0.00382 0.00438 2.02800 A1 2.09997 -0.00161 0.00000 -0.01790 -0.01738 2.08259 A2 2.08831 -0.00088 0.00000 -0.01014 -0.00980 2.07851 A3 2.07548 0.00146 0.00000 0.01460 0.01136 2.08685 A4 2.15051 0.00076 0.00000 -0.02080 -0.02527 2.12524 A5 2.09357 -0.00116 0.00000 -0.01463 -0.01712 2.07644 A6 1.66837 0.00366 0.00000 0.04684 0.04635 1.71472 A7 2.01183 -0.00049 0.00000 0.00233 -0.00100 2.01082 A8 1.66906 -0.00129 0.00000 0.00684 0.00680 1.67586 A9 1.38240 -0.00024 0.00000 -0.07278 -0.07327 1.30913 A10 2.09980 -0.00203 0.00000 -0.02320 -0.02609 2.07371 A11 2.08999 0.00107 0.00000 0.00268 -0.00042 2.08957 A12 1.68335 0.00432 0.00000 0.05336 0.05244 1.73579 A13 2.03958 -0.00133 0.00000 -0.02280 -0.02525 2.01433 A14 1.64670 -0.00086 0.00000 0.02373 0.02468 1.67138 A15 1.68859 0.00302 0.00000 0.04647 0.04625 1.73483 A16 2.09381 -0.00089 0.00000 -0.00886 -0.00920 2.08461 A17 2.08972 -0.00054 0.00000 -0.00599 -0.00623 2.08349 A18 2.08369 0.00055 0.00000 -0.00057 -0.00382 2.07987 A19 1.69209 0.00238 0.00000 0.05022 0.04973 1.74181 A20 1.68416 0.00413 0.00000 0.05131 0.05097 1.73513 A21 1.64171 -0.00032 0.00000 0.02432 0.02526 1.66697 A22 2.09483 0.00088 0.00000 -0.00086 -0.00413 2.09070 A23 2.09925 -0.00183 0.00000 -0.02353 -0.02645 2.07280 A24 2.03535 -0.00123 0.00000 -0.01967 -0.02235 2.01300 A25 1.64848 0.00473 0.00000 0.06913 0.06913 1.71761 A26 1.66709 -0.00078 0.00000 0.01087 0.01114 1.67823 A27 1.63049 0.00112 0.00000 0.05456 0.05409 1.68458 A28 2.10858 0.00420 0.00000 0.06236 0.06067 2.16924 A29 1.47286 -0.00031 0.00000 0.00206 0.00361 1.47646 A30 2.09995 -0.00145 0.00000 -0.02145 -0.02439 2.07556 A31 2.12020 0.00112 0.00000 0.00147 -0.00351 2.11668 A32 2.03168 -0.00106 0.00000 -0.01628 -0.01866 2.01302 D1 -0.15055 -0.00228 0.00000 -0.09627 -0.09544 -0.24600 D2 -3.03136 0.00200 0.00000 0.05870 0.05775 -2.97361 D3 1.51002 0.00153 0.00000 0.02541 0.02601 1.53603 D4 -3.08101 0.00341 0.00000 -0.02298 -0.02206 -3.10308 D5 0.32137 0.00769 0.00000 0.13199 0.13113 0.45250 D6 -1.42043 0.00723 0.00000 0.09870 0.09939 -1.32104 D7 2.98740 -0.00249 0.00000 -0.06936 -0.06818 2.91922 D8 0.20309 0.00514 0.00000 0.07389 0.07357 0.27666 D9 -1.56990 -0.00128 0.00000 -0.01370 -0.01397 -1.58387 D10 -0.36389 -0.00824 0.00000 -0.14314 -0.14233 -0.50622 D11 3.13499 -0.00061 0.00000 0.00012 -0.00058 3.13441 D12 1.36200 -0.00703 0.00000 -0.08747 -0.08813 1.27387 D13 2.06564 0.00423 0.00000 0.09999 0.09854 2.16418 D14 -1.32558 0.00003 0.00000 -0.05048 -0.05135 -1.37693 D15 1.10213 -0.00164 0.00000 -0.03102 -0.03363 1.06850 D16 -1.01108 -0.00080 0.00000 -0.02190 -0.02366 -1.03474 D17 -3.05244 0.00020 0.00000 -0.01427 -0.01490 -3.06734 D18 -1.00822 -0.00087 0.00000 -0.02542 -0.02628 -1.03450 D19 -3.12143 -0.00004 0.00000 -0.01630 -0.01631 -3.13774 D20 1.12040 0.00097 0.00000 -0.00867 -0.00755 1.11285 D21 2.21406 0.00189 0.00000 0.00186 0.00341 2.21748 D22 -0.98445 0.00311 0.00000 0.02253 0.02424 -0.96021 D23 -3.10353 0.00083 0.00000 0.00208 0.00247 -3.10106 D24 1.13070 0.00157 0.00000 0.01092 0.01186 1.14256 D25 1.13079 0.00157 0.00000 0.01152 0.01254 1.14333 D26 -0.98828 -0.00071 0.00000 -0.00893 -0.00923 -0.99751 D27 -3.03724 0.00002 0.00000 -0.00009 0.00016 -3.03708 D28 -3.09766 0.00051 0.00000 -0.00068 -0.00028 -3.09793 D29 1.06646 -0.00177 0.00000 -0.02113 -0.02205 1.04440 D30 -0.98250 -0.00104 0.00000 -0.01229 -0.01266 -0.99516 D31 -1.57524 -0.00203 0.00000 -0.01104 -0.01125 -1.58648 D32 0.19903 0.00452 0.00000 0.08021 0.07968 0.27871 D33 2.98272 -0.00271 0.00000 -0.06526 -0.06425 2.91846 D34 1.37487 -0.00731 0.00000 -0.10320 -0.10337 1.27150 D35 -3.13405 -0.00076 0.00000 -0.01195 -0.01244 3.13669 D36 -0.35036 -0.00800 0.00000 -0.15743 -0.15638 -0.50674 D37 1.53393 0.00044 0.00000 0.00682 0.00721 1.54114 D38 1.47320 0.00057 0.00000 0.02510 0.02592 1.49912 D39 -3.02057 0.00214 0.00000 0.05766 0.05634 -2.96423 D40 -0.15497 -0.00401 0.00000 -0.10117 -0.10072 -0.25569 D41 -1.41663 0.00575 0.00000 0.09909 0.09960 -1.31702 D42 -1.47736 0.00588 0.00000 0.11737 0.11831 -1.35905 D43 0.31206 0.00745 0.00000 0.14993 0.14874 0.46079 D44 -3.10553 0.00130 0.00000 -0.00890 -0.00833 -3.11386 Item Value Threshold Converged? Maximum Force 0.008238 0.000450 NO RMS Force 0.003088 0.000300 NO Maximum Displacement 0.131888 0.001800 NO RMS Displacement 0.033162 0.001200 NO Predicted change in Energy=-9.761949D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.233420 0.636675 -0.210029 2 1 0 -2.237729 1.702433 -0.348845 3 6 0 -1.044542 -0.002721 0.077396 4 1 0 -0.099663 0.481896 -0.049287 5 1 0 -1.014024 -1.074441 0.061051 6 6 0 -3.434362 -0.018691 0.014455 7 1 0 -3.459806 -1.088803 -0.053107 8 1 0 -4.361486 0.479133 -0.202159 9 6 0 -2.260465 -0.528179 2.380497 10 1 0 -2.207533 -1.591296 2.526768 11 6 0 -3.483640 0.060629 2.092617 12 1 0 -4.392802 -0.484417 2.267811 13 1 0 -3.569530 1.128045 2.152934 14 6 0 -1.099263 0.182054 2.144790 15 1 0 -1.133944 1.253556 2.163580 16 1 0 -0.134574 -0.249571 2.331273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074769 0.000000 3 C 1.380170 2.124365 0.000000 4 H 2.145394 2.480076 1.069438 0.000000 5 H 2.118568 3.062107 1.072279 1.808428 0.000000 6 C 1.386420 2.127483 2.390702 3.372665 2.640988 7 H 2.122715 3.061361 2.651434 3.709133 2.448487 8 H 2.133904 2.455264 3.363398 4.264564 3.699780 9 C 2.840501 3.524976 2.656850 3.404874 2.689210 10 H 3.529106 4.372496 3.142538 3.921391 2.787718 11 C 2.682734 3.195083 3.164543 4.026974 3.393325 12 H 3.472675 4.034048 4.029987 4.973303 4.078488 13 H 2.758664 2.891801 3.458620 4.160200 3.969576 14 C 2.652954 3.134625 2.076356 2.429625 2.434752 15 H 2.687640 2.780668 2.436881 2.561636 3.139200 16 H 3.413034 3.926400 2.443142 2.490648 2.570555 6 7 8 9 10 6 C 0.000000 7 H 1.072544 0.000000 8 H 1.074387 1.814846 0.000000 9 C 2.689938 2.770406 3.478373 0.000000 10 H 3.207790 2.911434 4.046385 1.074437 0.000000 11 C 2.080259 2.434316 2.492339 1.387705 2.132086 12 H 2.492613 2.573407 2.651445 2.135760 2.463258 13 H 2.430302 3.129388 2.568023 2.123326 3.064246 14 C 3.167225 3.466697 4.029704 1.381441 2.125781 15 H 3.395478 3.976176 4.075963 2.119123 3.062300 16 H 4.038509 4.176931 4.981573 2.144635 2.477016 11 12 13 14 15 11 C 0.000000 12 H 1.074403 0.000000 13 H 1.072563 1.814113 0.000000 14 C 2.388037 3.362546 2.645219 0.000000 15 H 2.636130 3.694803 2.438841 1.072227 0.000000 16 H 3.371858 4.265171 3.705206 1.073174 1.812802 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 -1.381820 -0.041746 -0.318384 2 1 0 -1.724740 -0.071993 -1.336529 3 6 0 -0.971483 -1.209812 0.291629 4 1 0 -1.186304 -2.169717 -0.128053 5 1 0 -0.779524 -1.205137 1.346576 6 6 0 -1.038873 1.179412 0.241367 7 1 0 -0.897675 1.240107 1.302842 8 1 0 -1.351326 2.090311 -0.235020 9 6 0 1.385336 0.016334 0.320300 10 1 0 1.735235 -0.002122 1.336000 11 6 0 0.984240 1.220338 -0.241146 12 1 0 1.258502 2.146392 0.229541 13 1 0 0.836049 1.271024 -1.302213 14 6 0 1.020591 -1.166872 -0.292368 15 1 0 0.831057 -1.167387 -1.347711 16 1 0 1.290782 -2.117404 0.126186 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6148203 3.9967479 2.4948585 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 231.9909547565 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= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996583 0.000043 -0.007135 0.082290 Ang= 9.48 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=4724603. 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) = -231.616038866 A.U. after 12 cycles NFock= 12 Conv=0.80D-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 0.000250314 -0.004789049 -0.013431003 2 1 0.000237789 0.000043685 -0.000079192 3 6 -0.001917701 0.005759846 0.009704977 4 1 0.002234184 0.002174187 -0.005685959 5 1 0.001630666 -0.000378178 -0.002284425 6 6 0.000154663 0.006137682 0.009387136 7 1 -0.001586223 -0.000288494 -0.001711240 8 1 -0.000602078 -0.000932086 -0.000980238 9 6 -0.001104633 0.007183406 0.011994458 10 1 -0.000122371 -0.000101852 0.000010957 11 6 0.000882914 -0.007243578 -0.008744982 12 1 -0.000694995 0.000791753 0.000937649 13 1 -0.001608791 0.000131336 0.001831840 14 6 0.000505628 -0.008471926 -0.007223006 15 1 0.001704962 0.000418872 0.002004465 16 1 0.000035673 -0.000435604 0.004268564 ------------------------------------------------------------------- Cartesian Forces: Max 0.013431003 RMS 0.004569367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003418504 RMS 0.001288636 Search for a saddle point. Step number 4 out of a maximum of 100 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 --- -0.06995 0.00849 0.01247 0.01303 0.01573 Eigenvalues --- 0.01663 0.01782 0.02292 0.02433 0.02920 Eigenvalues --- 0.03329 0.03701 0.04192 0.04464 0.05448 Eigenvalues --- 0.05797 0.06183 0.06411 0.06758 0.07066 Eigenvalues --- 0.07295 0.08318 0.11187 0.12671 0.13824 Eigenvalues --- 0.14155 0.15122 0.17476 0.32965 0.35930 Eigenvalues --- 0.38071 0.39043 0.39056 0.39658 0.39756 Eigenvalues --- 0.39867 0.39915 0.40301 0.40504 0.43870 Eigenvalues --- 0.47619 0.53565 Eigenvectors required to have negative eigenvalues: R11 R6 D4 D1 D13 1 -0.52192 0.43296 0.24968 0.20411 -0.17290 D32 R7 D44 D8 D35 1 0.16793 0.16776 0.16661 0.16334 0.16213 RFO step: Lambda0=9.267816023D-06 Lambda=-4.95970947D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.996 Iteration 1 RMS(Cart)= 0.03172531 RMS(Int)= 0.00179377 Iteration 2 RMS(Cart)= 0.00136877 RMS(Int)= 0.00100675 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00100675 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00100675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03102 0.00005 0.00000 0.00085 0.00085 2.03187 R2 2.60814 0.00171 0.00000 0.01463 0.01473 2.62287 R3 2.61995 0.00198 0.00000 0.01137 0.01164 2.63159 R4 2.02095 0.00145 0.00000 0.00893 0.00927 2.03022 R5 2.02631 0.00046 0.00000 0.00181 0.00181 2.02813 R6 3.92374 0.00023 0.00000 -0.07943 -0.08095 3.84280 R7 4.59133 0.00195 0.00000 0.06151 0.06170 4.65302 R8 4.70664 0.00321 0.00000 0.21335 0.21347 4.92011 R9 2.02681 0.00043 0.00000 0.00259 0.00259 2.02941 R10 2.03030 0.00029 0.00000 0.00252 0.00252 2.03281 R11 3.93112 -0.00016 0.00000 -0.08675 -0.08601 3.84511 R12 2.03039 0.00010 0.00000 0.00268 0.00268 2.03307 R13 2.62238 0.00081 0.00000 0.00077 0.00066 2.62304 R14 2.61055 0.00130 0.00000 0.00453 0.00428 2.61482 R15 2.03033 0.00034 0.00000 0.00260 0.00260 2.03293 R16 2.02685 0.00036 0.00000 0.00270 0.00270 2.02955 R17 2.02622 0.00040 0.00000 0.00238 0.00238 2.02859 R18 2.02800 -0.00014 0.00000 0.00199 0.00238 2.03039 A1 2.08259 -0.00026 0.00000 -0.00858 -0.00861 2.07398 A2 2.07851 0.00003 0.00000 -0.00429 -0.00455 2.07396 A3 2.08685 -0.00037 0.00000 -0.00301 -0.00467 2.08217 A4 2.12524 0.00031 0.00000 -0.03089 -0.03525 2.08999 A5 2.07644 -0.00046 0.00000 -0.00413 -0.00605 2.07040 A6 1.71472 0.00166 0.00000 0.05274 0.05215 1.76687 A7 2.01082 -0.00057 0.00000 -0.01454 -0.01713 1.99369 A8 1.67586 -0.00049 0.00000 -0.00454 -0.00460 1.67126 A9 1.30913 -0.00062 0.00000 -0.08071 -0.08112 1.22801 A10 2.07371 -0.00040 0.00000 -0.00061 -0.00134 2.07237 A11 2.08957 0.00027 0.00000 -0.00747 -0.00886 2.08071 A12 1.73579 0.00199 0.00000 0.05291 0.05222 1.78801 A13 2.01433 -0.00081 0.00000 -0.02560 -0.02598 1.98835 A14 1.67138 -0.00092 0.00000 -0.00883 -0.00864 1.66274 A15 1.73483 0.00077 0.00000 0.02381 0.02375 1.75858 A16 2.08461 -0.00093 0.00000 -0.01653 -0.01611 2.06850 A17 2.08349 -0.00064 0.00000 -0.01446 -0.01387 2.06962 A18 2.07987 0.00108 0.00000 0.02067 0.01884 2.09871 A19 1.74181 0.00107 0.00000 0.02260 0.02156 1.76337 A20 1.73513 0.00103 0.00000 0.02617 0.02649 1.76163 A21 1.66697 -0.00040 0.00000 0.00566 0.00592 1.67289 A22 2.09070 0.00036 0.00000 -0.00625 -0.00665 2.08405 A23 2.07280 -0.00038 0.00000 0.00387 0.00334 2.07615 A24 2.01300 -0.00084 0.00000 -0.02436 -0.02479 1.98821 A25 1.71761 0.00127 0.00000 0.03645 0.03613 1.75375 A26 1.67823 -0.00021 0.00000 -0.00217 -0.00274 1.67549 A27 1.68458 0.00104 0.00000 0.06113 0.06175 1.74632 A28 2.16924 0.00140 0.00000 0.03051 0.02814 2.19739 A29 1.47646 -0.00035 0.00000 -0.02237 -0.02089 1.45557 A30 2.07556 -0.00031 0.00000 0.00272 0.00168 2.07723 A31 2.11668 0.00022 0.00000 -0.02479 -0.02740 2.08928 A32 2.01302 -0.00082 0.00000 -0.01816 -0.01913 1.99389 D1 -0.24600 -0.00112 0.00000 -0.07989 -0.07894 -0.32494 D2 -2.97361 0.00105 0.00000 0.06168 0.06109 -2.91252 D3 1.53603 0.00076 0.00000 0.03671 0.03699 1.57303 D4 -3.10308 0.00125 0.00000 -0.01660 -0.01545 -3.11853 D5 0.45250 0.00342 0.00000 0.12497 0.12457 0.57707 D6 -1.32104 0.00313 0.00000 0.10000 0.10048 -1.22057 D7 2.91922 -0.00059 0.00000 -0.03956 -0.03918 2.88004 D8 0.27666 0.00171 0.00000 0.04169 0.04160 0.31826 D9 -1.58387 -0.00060 0.00000 -0.01850 -0.01820 -1.60207 D10 -0.50622 -0.00300 0.00000 -0.10340 -0.10332 -0.60955 D11 3.13441 -0.00070 0.00000 -0.02216 -0.02254 3.11186 D12 1.27387 -0.00301 0.00000 -0.08234 -0.08234 1.19153 D13 2.16418 0.00206 0.00000 0.10904 0.10643 2.27061 D14 -1.37693 -0.00001 0.00000 -0.02508 -0.02507 -1.40200 D15 1.06850 -0.00118 0.00000 -0.04825 -0.05048 1.01802 D16 -1.03474 -0.00108 0.00000 -0.05829 -0.05957 -1.09431 D17 -3.06734 -0.00039 0.00000 -0.05017 -0.05106 -3.11840 D18 -1.03450 -0.00093 0.00000 -0.05390 -0.05455 -1.08904 D19 -3.13774 -0.00083 0.00000 -0.06394 -0.06364 3.08181 D20 1.11285 -0.00014 0.00000 -0.05582 -0.05513 1.05772 D21 2.21748 0.00076 0.00000 -0.02686 -0.02438 2.19309 D22 -0.96021 0.00128 0.00000 0.01654 0.01746 -0.94275 D23 -3.10106 0.00025 0.00000 0.00806 0.00851 -3.09255 D24 1.14256 0.00102 0.00000 0.02683 0.02741 1.16997 D25 1.14333 0.00106 0.00000 0.02507 0.02550 1.16883 D26 -0.99751 0.00003 0.00000 0.01659 0.01656 -0.98096 D27 -3.03708 0.00079 0.00000 0.03536 0.03545 -3.00163 D28 -3.09793 0.00016 0.00000 0.00125 0.00115 -3.09678 D29 1.04440 -0.00087 0.00000 -0.00723 -0.00780 1.03661 D30 -0.99516 -0.00010 0.00000 0.01154 0.01110 -0.98406 D31 -1.58648 -0.00066 0.00000 -0.01504 -0.01485 -1.60133 D32 0.27871 0.00140 0.00000 0.02899 0.02891 0.30761 D33 2.91846 -0.00072 0.00000 -0.03634 -0.03594 2.88252 D34 1.27150 -0.00270 0.00000 -0.05795 -0.05809 1.21341 D35 3.13669 -0.00064 0.00000 -0.01392 -0.01434 3.12235 D36 -0.50674 -0.00277 0.00000 -0.07925 -0.07919 -0.58592 D37 1.54114 0.00045 0.00000 0.02484 0.02487 1.56602 D38 1.49912 0.00059 0.00000 0.05154 0.05140 1.55052 D39 -2.96423 0.00088 0.00000 0.04474 0.04394 -2.92029 D40 -0.25569 -0.00171 0.00000 -0.06559 -0.06431 -0.32000 D41 -1.31702 0.00254 0.00000 0.06807 0.06851 -1.24852 D42 -1.35905 0.00268 0.00000 0.09477 0.09503 -1.26402 D43 0.46079 0.00297 0.00000 0.08797 0.08757 0.54836 D44 -3.11386 0.00038 0.00000 -0.02236 -0.02067 -3.13453 Item Value Threshold Converged? Maximum Force 0.003419 0.000450 NO RMS Force 0.001289 0.000300 NO Maximum Displacement 0.125155 0.001800 NO RMS Displacement 0.031700 0.001200 NO Predicted change in Energy=-3.040986D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.233077 0.636311 -0.242582 2 1 0 -2.242678 1.697560 -0.415074 3 6 0 -1.035301 0.024839 0.100750 4 1 0 -0.105425 0.525242 -0.097094 5 1 0 -0.975690 -1.046112 0.063995 6 6 0 -3.433864 -0.008428 0.043255 7 1 0 -3.473779 -1.079451 -0.024646 8 1 0 -4.361945 0.478889 -0.198320 9 6 0 -2.267399 -0.521318 2.393636 10 1 0 -2.224362 -1.584395 2.553243 11 6 0 -3.490979 0.052130 2.076298 12 1 0 -4.396889 -0.494300 2.271343 13 1 0 -3.600700 1.117886 2.151019 14 6 0 -1.090434 0.156543 2.129251 15 1 0 -1.086379 1.229161 2.172184 16 1 0 -0.147884 -0.298257 2.372488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075219 0.000000 3 C 1.387964 2.126460 0.000000 4 H 2.135511 2.458311 1.074344 0.000000 5 H 2.122630 3.059821 1.073238 1.803458 0.000000 6 C 1.392580 2.130583 2.399482 3.373871 2.668302 7 H 2.128538 3.062651 2.679805 3.731768 2.499884 8 H 2.135139 2.454268 3.370781 4.257976 3.723058 9 C 2.879397 3.579509 2.659639 3.460225 2.714986 10 H 3.570468 4.425208 3.165157 3.995590 2.836421 11 C 2.701997 3.236144 3.151807 4.050857 3.403260 12 H 3.504309 4.081876 4.035003 5.006558 4.108708 13 H 2.798505 2.960588 3.461160 4.197879 3.991144 14 C 2.676080 3.189983 2.033520 2.462274 2.392662 15 H 2.738153 2.872339 2.396631 2.570485 3.103801 16 H 3.472757 4.017705 2.460222 2.603611 2.563921 6 7 8 9 10 6 C 0.000000 7 H 1.073915 0.000000 8 H 1.075719 1.802061 0.000000 9 C 2.673571 2.759520 3.479334 0.000000 10 H 3.201031 2.908870 4.049382 1.075853 0.000000 11 C 2.034746 2.386365 2.472770 1.388054 2.123678 12 H 2.475452 2.542852 2.654723 2.133169 2.446967 13 H 2.395639 3.094821 2.550922 2.126862 3.059152 14 C 3.141696 3.441989 4.027937 1.383706 2.120478 15 H 3.402154 3.981888 4.112363 2.123212 3.058808 16 H 4.038191 4.173499 4.997131 2.131326 2.449200 11 12 13 14 15 11 C 0.000000 12 H 1.075779 0.000000 13 H 1.073991 1.802093 0.000000 14 C 2.403398 3.372896 2.688138 0.000000 15 H 2.678936 3.733581 2.516871 1.073484 0.000000 16 H 3.374431 4.254728 3.738509 1.074434 1.803857 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 -1.418221 0.050391 -0.287149 2 1 0 -1.810731 0.051069 -1.288164 3 6 0 -1.026189 -1.155524 0.277229 4 1 0 -1.381401 -2.079713 -0.139801 5 1 0 -0.838753 -1.192102 1.333340 6 6 0 -0.930221 1.241802 0.243580 7 1 0 -0.767135 1.306572 1.303062 8 1 0 -1.212998 2.174318 -0.212078 9 6 0 1.400551 -0.067185 0.288722 10 1 0 1.778858 -0.100335 1.295322 11 6 0 1.043489 1.163484 -0.244809 12 1 0 1.404274 2.064827 0.218565 13 1 0 0.897217 1.247648 -1.305459 14 6 0 0.927899 -1.236880 -0.279659 15 1 0 0.742287 -1.264257 -1.336620 16 1 0 1.204533 -2.184561 0.144350 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6126675 4.0134276 2.4783274 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 231.8514114872 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999460 -0.000244 -0.007208 0.032062 Ang= -3.77 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) = -231.618874360 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001947504 -0.004913199 0.001545787 2 1 -0.000047275 -0.000107141 -0.000340212 3 6 -0.000123376 0.002021313 0.000157546 4 1 0.000722073 0.000614682 -0.000432939 5 1 0.000931422 -0.000195206 -0.001365229 6 6 -0.000062942 0.001831537 0.000569547 7 1 -0.000098524 0.000117818 -0.001387674 8 1 -0.000185233 0.000072996 0.000209416 9 6 -0.002034735 0.001072568 0.005130227 10 1 0.000066726 0.000270403 0.000290455 11 6 -0.000289885 0.000455742 -0.004001924 12 1 0.000200109 -0.000341517 -0.000543099 13 1 0.000120025 -0.000047074 0.001086749 14 6 0.001814978 -0.000312712 -0.002817576 15 1 0.000364146 0.000061881 0.001610589 16 1 0.000569996 -0.000602091 0.000288335 ------------------------------------------------------------------- Cartesian Forces: Max 0.005130227 RMS 0.001504912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002687068 RMS 0.000702094 Search for a saddle point. Step number 5 out of a maximum of 100 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 --- -0.06929 0.00782 0.01237 0.01300 0.01442 Eigenvalues --- 0.01570 0.02018 0.02280 0.02370 0.02925 Eigenvalues --- 0.03316 0.03654 0.04231 0.04512 0.05411 Eigenvalues --- 0.05664 0.06163 0.06351 0.06686 0.06947 Eigenvalues --- 0.07217 0.08085 0.11169 0.12498 0.13587 Eigenvalues --- 0.13861 0.15004 0.17206 0.32825 0.35707 Eigenvalues --- 0.37794 0.39033 0.39044 0.39654 0.39755 Eigenvalues --- 0.39862 0.39910 0.40301 0.40503 0.43806 Eigenvalues --- 0.47603 0.53555 Eigenvectors required to have negative eigenvalues: R11 R6 D4 D1 R7 1 0.52713 -0.43787 -0.24569 -0.19918 -0.17006 D13 D32 D8 D35 D44 1 0.16657 -0.16520 -0.16055 -0.16033 -0.16026 RFO step: Lambda0=1.096243421D-06 Lambda=-1.30900435D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02913530 RMS(Int)= 0.00085685 Iteration 2 RMS(Cart)= 0.00081396 RMS(Int)= 0.00036294 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00036294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03187 -0.00005 0.00000 0.00304 0.00304 2.03491 R2 2.62287 0.00024 0.00000 -0.00633 -0.00614 2.61673 R3 2.63159 -0.00173 0.00000 -0.01609 -0.01589 2.61571 R4 2.03022 0.00072 0.00000 0.00124 0.00161 2.03182 R5 2.02813 0.00029 0.00000 0.00225 0.00225 2.03037 R6 3.84280 0.00055 0.00000 -0.02162 -0.02181 3.82099 R7 4.65302 0.00030 0.00000 0.02207 0.02177 4.67479 R8 4.92011 0.00041 0.00000 0.10816 0.10813 5.02824 R9 2.02941 -0.00003 0.00000 0.00155 0.00155 2.03095 R10 2.03281 0.00015 0.00000 0.00063 0.00063 2.03345 R11 3.84511 -0.00026 0.00000 -0.02144 -0.02113 3.82398 R12 2.03307 -0.00022 0.00000 -0.00126 -0.00126 2.03181 R13 2.62304 0.00114 0.00000 0.01029 0.01012 2.63316 R14 2.61482 0.00231 0.00000 0.01788 0.01767 2.63249 R15 2.03293 -0.00009 0.00000 0.00012 0.00012 2.03305 R16 2.02955 0.00002 0.00000 0.00047 0.00047 2.03002 R17 2.02859 0.00013 0.00000 0.00104 0.00104 2.02963 R18 2.03039 0.00081 0.00000 0.00513 0.00528 2.03567 A1 2.07398 -0.00130 0.00000 -0.02486 -0.02475 2.04923 A2 2.07396 -0.00132 0.00000 -0.01912 -0.01901 2.05495 A3 2.08217 0.00269 0.00000 0.05038 0.04997 2.13215 A4 2.08999 0.00071 0.00000 -0.02158 -0.02157 2.06841 A5 2.07040 -0.00042 0.00000 0.01137 0.01128 2.08168 A6 1.76687 -0.00048 0.00000 -0.01700 -0.01686 1.75001 A7 1.99369 -0.00034 0.00000 -0.00612 -0.00655 1.98714 A8 1.67126 0.00095 0.00000 0.02555 0.02537 1.69663 A9 1.22801 0.00023 0.00000 -0.03952 -0.03961 1.18841 A10 2.07237 -0.00040 0.00000 0.00197 0.00202 2.07439 A11 2.08071 0.00045 0.00000 0.00403 0.00397 2.08468 A12 1.78801 -0.00104 0.00000 -0.03204 -0.03130 1.75671 A13 1.98835 -0.00022 0.00000 -0.00797 -0.00807 1.98029 A14 1.66274 0.00125 0.00000 0.03634 0.03620 1.69894 A15 1.75858 0.00015 0.00000 0.00140 0.00097 1.75955 A16 2.06850 0.00032 0.00000 -0.00123 -0.00135 2.06714 A17 2.06962 0.00040 0.00000 -0.00358 -0.00348 2.06613 A18 2.09871 -0.00096 0.00000 -0.01081 -0.01224 2.08646 A19 1.76337 0.00107 0.00000 0.03667 0.03659 1.79997 A20 1.76163 -0.00083 0.00000 -0.00646 -0.00645 1.75517 A21 1.67289 0.00041 0.00000 0.01413 0.01446 1.68735 A22 2.08405 0.00002 0.00000 -0.00986 -0.00991 2.07414 A23 2.07615 -0.00060 0.00000 -0.01146 -0.01234 2.06381 A24 1.98821 0.00021 0.00000 -0.00322 -0.00347 1.98474 A25 1.75375 0.00006 0.00000 0.03875 0.03904 1.79278 A26 1.67549 0.00058 0.00000 0.01012 0.01011 1.68561 A27 1.74632 -0.00004 0.00000 0.02133 0.02137 1.76769 A28 2.19739 0.00024 0.00000 0.03568 0.03479 2.23218 A29 1.45557 0.00039 0.00000 -0.01408 -0.01356 1.44201 A30 2.07723 -0.00079 0.00000 -0.01023 -0.01104 2.06619 A31 2.08928 0.00061 0.00000 -0.01739 -0.01859 2.07069 A32 1.99389 -0.00014 0.00000 -0.00915 -0.00989 1.98400 D1 -0.32494 0.00019 0.00000 -0.00199 -0.00212 -0.32706 D2 -2.91252 0.00040 0.00000 0.03188 0.03181 -2.88071 D3 1.57303 -0.00030 0.00000 0.00812 0.00829 1.58132 D4 -3.11853 0.00025 0.00000 -0.01831 -0.01848 -3.13701 D5 0.57707 0.00046 0.00000 0.01555 0.01545 0.59252 D6 -1.22057 -0.00024 0.00000 -0.00820 -0.00807 -1.22864 D7 2.88004 -0.00061 0.00000 -0.01780 -0.01794 2.86211 D8 0.31826 -0.00022 0.00000 -0.01156 -0.01145 0.30681 D9 -1.60207 0.00009 0.00000 0.00661 0.00664 -1.59543 D10 -0.60955 -0.00067 0.00000 -0.00262 -0.00261 -0.61215 D11 3.11186 -0.00028 0.00000 0.00362 0.00387 3.11574 D12 1.19153 0.00004 0.00000 0.02179 0.02196 1.21349 D13 2.27061 -0.00042 0.00000 0.00113 0.00046 2.27107 D14 -1.40200 -0.00066 0.00000 -0.02576 -0.02597 -1.42796 D15 1.01802 -0.00130 0.00000 -0.04642 -0.04673 0.97129 D16 -1.09431 -0.00065 0.00000 -0.04763 -0.04806 -1.14237 D17 -3.11840 -0.00065 0.00000 -0.04501 -0.04501 3.11978 D18 -1.08904 -0.00103 0.00000 -0.06175 -0.06175 -1.15079 D19 3.08181 -0.00038 0.00000 -0.06296 -0.06308 3.01873 D20 1.05772 -0.00037 0.00000 -0.06034 -0.06002 0.99770 D21 2.19309 -0.00020 0.00000 -0.05247 -0.05226 2.14083 D22 -0.94275 0.00041 0.00000 0.00457 0.00494 -0.93781 D23 -3.09255 0.00031 0.00000 0.00440 0.00474 -3.08781 D24 1.16997 0.00015 0.00000 0.00536 0.00591 1.17588 D25 1.16883 0.00013 0.00000 0.01032 0.01022 1.17905 D26 -0.98096 0.00002 0.00000 0.01015 0.01001 -0.97095 D27 -3.00163 -0.00013 0.00000 0.01111 0.01119 -2.99044 D28 -3.09678 0.00025 0.00000 0.01160 0.01160 -3.08518 D29 1.03661 0.00014 0.00000 0.01143 0.01140 1.04801 D30 -0.98406 -0.00001 0.00000 0.01238 0.01257 -0.97149 D31 -1.60133 0.00056 0.00000 0.00744 0.00764 -1.59369 D32 0.30761 0.00027 0.00000 0.02001 0.01999 0.32760 D33 2.88252 -0.00038 0.00000 -0.02809 -0.02776 2.85476 D34 1.21341 -0.00021 0.00000 -0.04658 -0.04640 1.16701 D35 3.12235 -0.00050 0.00000 -0.03400 -0.03405 3.08830 D36 -0.58592 -0.00115 0.00000 -0.08210 -0.08180 -0.66773 D37 1.56602 0.00006 0.00000 0.01292 0.01274 1.57875 D38 1.55052 0.00050 0.00000 0.04801 0.04873 1.59924 D39 -2.92029 0.00054 0.00000 0.04539 0.04496 -2.87533 D40 -0.32000 -0.00016 0.00000 -0.03192 -0.03152 -0.35152 D41 -1.24852 0.00085 0.00000 0.06654 0.06635 -1.18217 D42 -1.26402 0.00129 0.00000 0.10163 0.10234 -1.16167 D43 0.54836 0.00132 0.00000 0.09900 0.09857 0.64694 D44 -3.13453 0.00062 0.00000 0.02170 0.02210 -3.11244 Item Value Threshold Converged? Maximum Force 0.002687 0.000450 NO RMS Force 0.000702 0.000300 NO Maximum Displacement 0.113285 0.001800 NO RMS Displacement 0.028887 0.001200 NO Predicted change in Energy=-7.148124D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.240677 0.609737 -0.218152 2 1 0 -2.255854 1.674588 -0.377593 3 6 0 -1.023769 0.029805 0.098474 4 1 0 -0.123045 0.573810 -0.122423 5 1 0 -0.915742 -1.036798 0.027196 6 6 0 -3.446113 -0.020649 0.037723 7 1 0 -3.502840 -1.089649 -0.057546 8 1 0 -4.366999 0.480526 -0.204527 9 6 0 -2.273369 -0.511613 2.425423 10 1 0 -2.240506 -1.570897 2.606714 11 6 0 -3.489501 0.061498 2.059154 12 1 0 -4.398553 -0.478054 2.259015 13 1 0 -3.593502 1.127735 2.138649 14 6 0 -1.084005 0.144484 2.116302 15 1 0 -1.060917 1.216417 2.179362 16 1 0 -0.151393 -0.324639 2.381973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076829 0.000000 3 C 1.384716 2.109498 0.000000 4 H 2.120099 2.413648 1.075194 0.000000 5 H 2.127610 3.051453 1.074426 1.801336 0.000000 6 C 1.384173 2.112590 2.423631 3.379617 2.726802 7 H 2.122913 3.049330 2.724575 3.767535 2.589024 8 H 2.130288 2.431599 3.387056 4.245774 3.777187 9 C 2.871756 3.554811 2.696168 3.506217 2.805434 10 H 3.568618 4.409025 3.214648 4.065907 2.948588 11 C 2.654477 3.172016 3.150413 4.044103 3.458228 12 H 3.460646 4.022030 4.039186 5.005760 4.174108 13 H 2.766400 2.901694 3.459955 4.178917 4.039038 14 C 2.646512 3.151819 2.021981 2.473794 2.405847 15 H 2.740068 2.859339 2.395730 2.567248 3.119274 16 H 3.463931 4.005106 2.470028 2.660830 2.576116 6 7 8 9 10 6 C 0.000000 7 H 1.074735 0.000000 8 H 1.076054 1.798284 0.000000 9 C 2.705085 2.830345 3.504891 0.000000 10 H 3.233647 2.987200 4.078405 1.075188 0.000000 11 C 2.023564 2.409509 2.463705 1.393408 2.127093 12 H 2.459776 2.557890 2.643654 2.131953 2.443843 13 H 2.398833 3.122224 2.551010 2.124253 3.054881 14 C 3.150764 3.478427 4.034504 1.393056 2.126154 15 H 3.436003 4.035429 4.141817 2.125247 3.056662 16 H 4.055010 4.215292 5.010950 2.130641 2.442962 11 12 13 14 15 11 C 0.000000 12 H 1.075842 0.000000 13 H 1.074243 1.800320 0.000000 14 C 2.407605 3.375522 2.695340 0.000000 15 H 2.691897 3.743981 2.534464 1.074035 0.000000 16 H 3.375838 4.251708 3.743890 1.077230 1.800872 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 -1.390083 -0.006683 -0.278833 2 1 0 -1.762990 -0.018386 -1.288963 3 6 0 -0.980769 -1.213171 0.263647 4 1 0 -1.321843 -2.124012 -0.194696 5 1 0 -0.834789 -1.289193 1.325393 6 6 0 -0.992443 1.210375 0.247083 7 1 0 -0.866908 1.299591 1.310726 8 1 0 -1.317482 2.121659 -0.223879 9 6 0 1.426751 0.000460 0.280074 10 1 0 1.819638 -0.006146 1.280886 11 6 0 0.970221 1.207446 -0.245616 12 1 0 1.289924 2.126940 0.212376 13 1 0 0.832297 1.279277 -1.308543 14 6 0 0.971998 -1.200111 -0.260699 15 1 0 0.814857 -1.255093 -1.321753 16 1 0 1.313247 -2.124536 0.174516 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5830348 4.0335368 2.4691718 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 231.6864482724 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999744 0.000128 0.001646 -0.022580 Ang= 2.59 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=4724663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618779407 A.U. after 14 cycles NFock= 14 Conv=0.19D-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 -0.000632119 0.006579619 -0.008128481 2 1 -0.000222031 -0.000146787 -0.000094357 3 6 -0.000442835 -0.002478427 0.002719011 4 1 0.000794771 0.000317679 0.001603234 5 1 -0.000377442 -0.000033437 0.000380022 6 6 -0.000254523 -0.003797046 0.003035829 7 1 0.000310499 -0.000159567 0.001390512 8 1 0.000777096 0.001011852 0.000440450 9 6 -0.000773782 0.002306869 -0.007097723 10 1 0.000018727 -0.000205047 0.000403250 11 6 0.000784153 -0.002017281 0.004130220 12 1 -0.000400121 0.000031437 0.000014972 13 1 -0.000544486 0.000203407 -0.001402123 14 6 0.000595883 -0.002310128 0.004441926 15 1 0.000521892 0.000269993 -0.000586482 16 1 -0.000155682 0.000426864 -0.001250261 ------------------------------------------------------------------- Cartesian Forces: Max 0.008128481 RMS 0.002342247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005233324 RMS 0.001175408 Search for a saddle point. Step number 6 out of a maximum of 100 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 --- -0.06900 0.00336 0.01205 0.01307 0.01437 Eigenvalues --- 0.01572 0.02247 0.02332 0.02665 0.03086 Eigenvalues --- 0.03298 0.03654 0.04341 0.04674 0.05585 Eigenvalues --- 0.05626 0.06140 0.06486 0.06677 0.07053 Eigenvalues --- 0.07280 0.08056 0.11152 0.12439 0.13355 Eigenvalues --- 0.13946 0.14978 0.18574 0.32823 0.35643 Eigenvalues --- 0.37642 0.39025 0.39042 0.39653 0.39755 Eigenvalues --- 0.39862 0.39908 0.40309 0.40503 0.43900 Eigenvalues --- 0.47598 0.53554 Eigenvectors required to have negative eigenvalues: R11 R6 D4 D1 R7 1 0.52966 -0.43915 -0.24316 -0.19797 -0.17127 D13 D32 D8 D44 D35 1 0.16621 -0.16405 -0.15999 -0.15822 -0.15768 RFO step: Lambda0=2.040684691D-06 Lambda=-1.27678022D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02574002 RMS(Int)= 0.00073535 Iteration 2 RMS(Cart)= 0.00070132 RMS(Int)= 0.00018487 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00018487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03491 -0.00013 0.00000 -0.00219 -0.00219 2.03272 R2 2.61673 0.00315 0.00000 0.01578 0.01581 2.63254 R3 2.61571 0.00273 0.00000 0.01358 0.01361 2.62932 R4 2.03182 0.00126 0.00000 0.00613 0.00619 2.03801 R5 2.03037 -0.00003 0.00000 -0.00045 -0.00045 2.02993 R6 3.82099 0.00030 0.00000 -0.02532 -0.02523 3.79576 R7 4.67479 -0.00042 0.00000 -0.01357 -0.01356 4.66123 R8 5.02824 -0.00070 0.00000 0.03384 0.03370 5.06194 R9 2.03095 0.00002 0.00000 -0.00086 -0.00086 2.03010 R10 2.03345 -0.00029 0.00000 0.00006 0.00006 2.03350 R11 3.82398 -0.00060 0.00000 -0.01798 -0.01797 3.80602 R12 2.03181 0.00027 0.00000 0.00306 0.00306 2.03487 R13 2.63316 -0.00224 0.00000 -0.01231 -0.01234 2.62082 R14 2.63249 -0.00143 0.00000 -0.00830 -0.00832 2.62417 R15 2.03305 0.00033 0.00000 0.00121 0.00121 2.03426 R16 2.03002 0.00015 0.00000 0.00073 0.00073 2.03076 R17 2.02963 0.00025 0.00000 0.00100 0.00100 2.03063 R18 2.03567 -0.00079 0.00000 -0.00073 -0.00065 2.03502 A1 2.04923 0.00280 0.00000 0.01344 0.01338 2.06261 A2 2.05495 0.00201 0.00000 0.00842 0.00836 2.06330 A3 2.13215 -0.00523 0.00000 -0.03274 -0.03332 2.09883 A4 2.06841 -0.00003 0.00000 -0.01208 -0.01250 2.05591 A5 2.08168 -0.00041 0.00000 -0.00511 -0.00543 2.07625 A6 1.75001 0.00181 0.00000 0.04068 0.04117 1.79118 A7 1.98714 0.00041 0.00000 -0.00244 -0.00250 1.98464 A8 1.69663 -0.00097 0.00000 -0.01065 -0.01075 1.68588 A9 1.18841 0.00048 0.00000 -0.01794 -0.01796 1.17045 A10 2.07439 0.00045 0.00000 0.00026 0.00014 2.07453 A11 2.08468 -0.00123 0.00000 -0.01281 -0.01278 2.07189 A12 1.75671 0.00243 0.00000 0.03103 0.03145 1.78816 A13 1.98029 0.00085 0.00000 0.00566 0.00560 1.98589 A14 1.69894 -0.00187 0.00000 -0.01584 -0.01587 1.68307 A15 1.75955 -0.00078 0.00000 -0.00416 -0.00432 1.75523 A16 2.06714 -0.00178 0.00000 -0.01322 -0.01319 2.05396 A17 2.06613 -0.00166 0.00000 -0.01270 -0.01267 2.05346 A18 2.08646 0.00379 0.00000 0.03743 0.03678 2.12325 A19 1.79997 -0.00175 0.00000 -0.02830 -0.02783 1.77214 A20 1.75517 0.00064 0.00000 0.00288 0.00262 1.75779 A21 1.68735 -0.00033 0.00000 -0.00016 -0.00004 1.68731 A22 2.07414 0.00003 0.00000 0.00055 0.00044 2.07459 A23 2.06381 0.00118 0.00000 0.01931 0.01898 2.08279 A24 1.98474 -0.00033 0.00000 -0.00418 -0.00425 1.98050 A25 1.79278 -0.00139 0.00000 -0.01528 -0.01506 1.77772 A26 1.68561 0.00005 0.00000 0.00382 0.00383 1.68943 A27 1.76769 0.00035 0.00000 0.01105 0.01084 1.77854 A28 2.23218 -0.00096 0.00000 -0.01338 -0.01334 2.21884 A29 1.44201 -0.00016 0.00000 -0.01256 -0.01241 1.42961 A30 2.06619 0.00078 0.00000 0.01587 0.01574 2.08193 A31 2.07069 0.00016 0.00000 -0.01338 -0.01330 2.05739 A32 1.98400 -0.00032 0.00000 -0.00132 -0.00128 1.98272 D1 -0.32706 0.00022 0.00000 -0.00772 -0.00767 -0.33473 D2 -2.88071 0.00013 0.00000 0.02887 0.02887 -2.85183 D3 1.58132 0.00030 0.00000 0.01784 0.01781 1.59912 D4 -3.13701 0.00121 0.00000 0.02758 0.02752 -3.10949 D5 0.59252 0.00112 0.00000 0.06417 0.06407 0.65659 D6 -1.22864 0.00129 0.00000 0.05314 0.05300 -1.17564 D7 2.86211 0.00070 0.00000 0.00081 0.00071 2.86281 D8 0.30681 0.00030 0.00000 0.01167 0.01163 0.31844 D9 -1.59543 0.00013 0.00000 0.00122 0.00137 -1.59406 D10 -0.61215 -0.00016 0.00000 -0.03373 -0.03360 -0.64575 D11 3.11574 -0.00056 0.00000 -0.02287 -0.02268 3.09306 D12 1.21349 -0.00073 0.00000 -0.03332 -0.03294 1.18055 D13 2.27107 0.00132 0.00000 0.05596 0.05594 2.32702 D14 -1.42796 0.00115 0.00000 0.02063 0.02053 -1.40744 D15 0.97129 0.00023 0.00000 -0.03019 -0.03058 0.94072 D16 -1.14237 -0.00024 0.00000 -0.04416 -0.04441 -1.18678 D17 3.11978 0.00000 0.00000 -0.04632 -0.04665 3.07314 D18 -1.15079 0.00047 0.00000 -0.03231 -0.03248 -1.18327 D19 3.01873 0.00000 0.00000 -0.04628 -0.04631 2.97242 D20 0.99770 0.00024 0.00000 -0.04844 -0.04855 0.94915 D21 2.14083 0.00039 0.00000 -0.03589 -0.03572 2.10512 D22 -0.93781 -0.00094 0.00000 -0.01569 -0.01535 -0.95316 D23 -3.08781 -0.00057 0.00000 -0.00681 -0.00666 -3.09447 D24 1.17588 -0.00029 0.00000 -0.00305 -0.00280 1.17308 D25 1.17905 -0.00039 0.00000 -0.01191 -0.01180 1.16725 D26 -0.97095 -0.00002 0.00000 -0.00304 -0.00311 -0.97405 D27 -2.99044 0.00027 0.00000 0.00073 0.00075 -2.98969 D28 -3.08518 -0.00019 0.00000 -0.01131 -0.01117 -3.09636 D29 1.04801 0.00017 0.00000 -0.00244 -0.00248 1.04552 D30 -0.97149 0.00046 0.00000 0.00132 0.00137 -0.97011 D31 -1.59369 -0.00029 0.00000 -0.00954 -0.00966 -1.60335 D32 0.32760 -0.00067 0.00000 -0.02477 -0.02473 0.30287 D33 2.85476 0.00073 0.00000 0.00071 0.00076 2.85553 D34 1.16701 0.00033 0.00000 0.02063 0.02062 1.18763 D35 3.08830 -0.00005 0.00000 0.00540 0.00556 3.09386 D36 -0.66773 0.00135 0.00000 0.03088 0.03105 -0.63668 D37 1.57875 0.00034 0.00000 0.02816 0.02824 1.60700 D38 1.59924 0.00005 0.00000 0.04288 0.04291 1.64216 D39 -2.87533 -0.00017 0.00000 0.02925 0.02923 -2.84610 D40 -0.35152 0.00077 0.00000 0.03083 0.03071 -0.32081 D41 -1.18217 -0.00026 0.00000 -0.00187 -0.00191 -1.18408 D42 -1.16167 -0.00054 0.00000 0.01285 0.01275 -1.14892 D43 0.64694 -0.00076 0.00000 -0.00078 -0.00093 0.64601 D44 -3.11244 0.00018 0.00000 0.00079 0.00055 -3.11189 Item Value Threshold Converged? Maximum Force 0.005233 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.098933 0.001800 NO RMS Displacement 0.025637 0.001200 NO Predicted change in Energy=-6.674100D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.245099 0.620424 -0.246382 2 1 0 -2.273118 1.679943 -0.429946 3 6 0 -1.027181 0.046818 0.111851 4 1 0 -0.127032 0.597213 -0.111505 5 1 0 -0.911926 -1.018532 0.036818 6 6 0 -3.439784 -0.027421 0.051863 7 1 0 -3.480220 -1.098671 -0.017913 8 1 0 -4.367291 0.458888 -0.195503 9 6 0 -2.278025 -0.498653 2.402469 10 1 0 -2.254730 -1.559587 2.585203 11 6 0 -3.496477 0.070038 2.062762 12 1 0 -4.400337 -0.478800 2.264321 13 1 0 -3.617991 1.135475 2.132824 14 6 0 -1.074474 0.132962 2.118075 15 1 0 -1.009605 1.202353 2.201022 16 1 0 -0.163494 -0.376149 2.383784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075668 0.000000 3 C 1.393082 2.124382 0.000000 4 H 2.122484 2.424747 1.078467 0.000000 5 H 2.131602 3.058183 1.074191 1.802413 0.000000 6 C 1.391375 2.123285 2.414490 3.375083 2.715252 7 H 2.129087 3.057379 2.710421 3.758810 2.570126 8 H 2.128940 2.435467 3.379438 4.243347 3.765141 9 C 2.875731 3.573357 2.666286 3.485364 2.780792 10 H 3.573571 4.425610 3.194509 4.055998 2.930893 11 C 2.683471 3.209672 3.147065 4.044566 3.459673 12 H 3.486685 4.055158 4.035788 5.006345 4.173978 13 H 2.794768 2.944982 3.461474 4.184918 4.044227 14 C 2.683027 3.212835 2.008630 2.466618 2.384113 15 H 2.802655 2.957458 2.387511 2.548119 3.102524 16 H 3.499144 4.073709 2.467091 2.678662 2.545792 6 7 8 9 10 6 C 0.000000 7 H 1.074282 0.000000 8 H 1.076083 1.801229 0.000000 9 C 2.664037 2.768310 3.468627 0.000000 10 H 3.188997 2.913843 4.033545 1.076808 0.000000 11 C 2.014058 2.386494 2.451384 1.386880 2.114369 12 H 2.453849 2.537607 2.632695 2.126896 2.423777 13 H 2.390498 3.104200 2.537780 2.130397 3.053929 14 C 3.144781 3.444848 4.037514 1.388652 2.115641 15 H 3.469438 4.040090 4.191674 2.131406 3.053890 16 H 4.036526 4.158228 5.002192 2.118160 2.411300 11 12 13 14 15 11 C 0.000000 12 H 1.076482 0.000000 13 H 1.074630 1.798678 0.000000 14 C 2.423451 3.384820 2.733995 0.000000 15 H 2.736016 3.785149 2.610135 1.074563 0.000000 16 H 3.378005 4.239770 3.779092 1.076885 1.800270 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 -1.418464 0.021069 -0.273553 2 1 0 -1.818726 0.029301 -1.271944 3 6 0 -0.987042 -1.194703 0.252234 4 1 0 -1.349163 -2.099329 -0.209946 5 1 0 -0.841072 -1.280128 1.313026 6 6 0 -0.953387 1.219544 0.258693 7 1 0 -0.796092 1.289597 1.319086 8 1 0 -1.267423 2.143205 -0.195386 9 6 0 1.405613 -0.018248 0.267621 10 1 0 1.805509 -0.021693 1.267414 11 6 0 0.993342 1.197479 -0.257237 12 1 0 1.333952 2.106600 0.207841 13 1 0 0.842695 1.289343 -1.317282 14 6 0 0.957188 -1.225695 -0.251356 15 1 0 0.812377 -1.320609 -1.311878 16 1 0 1.294449 -2.132967 0.220655 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5791441 4.0478623 2.4688268 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 231.7344326026 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.14D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.000060 -0.002354 0.008310 Ang= -0.99 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) = -231.619088651 A.U. after 14 cycles NFock= 14 Conv=0.17D-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 -0.001771869 -0.002419845 0.003686257 2 1 0.000024950 -0.000006156 -0.000043798 3 6 0.001114541 0.002127382 -0.002579495 4 1 -0.000197292 -0.001566414 0.001918274 5 1 -0.000276243 -0.000107438 0.000105149 6 6 0.001210052 0.001419135 -0.003317468 7 1 0.000044508 0.000059833 0.000310496 8 1 -0.000297836 -0.000263552 0.000025741 9 6 -0.001710260 -0.003687930 0.002465806 10 1 0.000021037 0.000278630 -0.000314076 11 6 -0.000323516 0.001911868 0.000569154 12 1 0.000400575 -0.000179183 -0.000121290 13 1 0.000845494 -0.000048668 -0.000525733 14 6 0.001117696 0.001776252 -0.000179551 15 1 -0.000678009 -0.000012928 -0.000322218 16 1 0.000476171 0.000719014 -0.001677248 ------------------------------------------------------------------- Cartesian Forces: Max 0.003687930 RMS 0.001389307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002353117 RMS 0.000633911 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06912 0.00283 0.01224 0.01335 0.01491 Eigenvalues --- 0.01599 0.02277 0.02378 0.02647 0.03229 Eigenvalues --- 0.03297 0.03655 0.04440 0.04710 0.05565 Eigenvalues --- 0.05611 0.06168 0.06462 0.06676 0.07058 Eigenvalues --- 0.07300 0.08087 0.11159 0.12433 0.13532 Eigenvalues --- 0.13780 0.14976 0.19492 0.32843 0.35688 Eigenvalues --- 0.37539 0.39021 0.39044 0.39653 0.39755 Eigenvalues --- 0.39862 0.39907 0.40316 0.40504 0.44037 Eigenvalues --- 0.47597 0.53544 Eigenvectors required to have negative eigenvalues: R11 R6 D4 D1 D13 1 -0.52318 0.44827 0.23616 0.19737 -0.17622 R7 D32 D35 D8 R2 1 0.17156 0.16814 0.15827 0.15624 -0.15608 RFO step: Lambda0=1.317842551D-05 Lambda=-4.57133298D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01858446 RMS(Int)= 0.00035305 Iteration 2 RMS(Cart)= 0.00030826 RMS(Int)= 0.00017014 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00017014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03272 0.00000 0.00000 0.00008 0.00008 2.03280 R2 2.63254 -0.00068 0.00000 -0.00587 -0.00590 2.62664 R3 2.62932 -0.00231 0.00000 -0.00325 -0.00322 2.62610 R4 2.03801 -0.00074 0.00000 -0.00360 -0.00355 2.03446 R5 2.02993 0.00007 0.00000 -0.00007 -0.00007 2.02986 R6 3.79576 0.00032 0.00000 0.02276 0.02224 3.81800 R7 4.66123 -0.00014 0.00000 -0.01171 -0.01170 4.64954 R8 5.06194 -0.00135 0.00000 -0.08569 -0.08557 4.97637 R9 2.03010 -0.00008 0.00000 -0.00008 -0.00008 2.03002 R10 2.03350 0.00013 0.00000 -0.00028 -0.00028 2.03322 R11 3.80602 0.00094 0.00000 0.01643 0.01667 3.82269 R12 2.03487 -0.00033 0.00000 -0.00156 -0.00156 2.03331 R13 2.62082 0.00059 0.00000 0.00350 0.00353 2.62436 R14 2.62417 0.00217 0.00000 0.00048 0.00045 2.62462 R15 2.03426 -0.00027 0.00000 -0.00078 -0.00078 2.03348 R16 2.03076 -0.00018 0.00000 -0.00057 -0.00057 2.03019 R17 2.03063 -0.00008 0.00000 -0.00050 -0.00050 2.03013 R18 2.03502 0.00022 0.00000 -0.00180 -0.00166 2.03336 A1 2.06261 -0.00109 0.00000 0.00184 0.00189 2.06450 A2 2.06330 -0.00097 0.00000 0.00168 0.00166 2.06497 A3 2.09883 0.00224 0.00000 0.00034 0.00020 2.09902 A4 2.05591 0.00075 0.00000 0.02139 0.02114 2.07706 A5 2.07625 -0.00006 0.00000 -0.00463 -0.00473 2.07153 A6 1.79118 -0.00067 0.00000 -0.01650 -0.01653 1.77464 A7 1.98464 -0.00043 0.00000 0.00264 0.00249 1.98713 A8 1.68588 0.00021 0.00000 0.00206 0.00179 1.68767 A9 1.17045 0.00037 0.00000 0.03356 0.03331 1.20376 A10 2.07453 0.00037 0.00000 -0.00111 -0.00111 2.07342 A11 2.07189 0.00011 0.00000 0.00538 0.00538 2.07728 A12 1.78816 -0.00093 0.00000 -0.00648 -0.00662 1.78154 A13 1.98589 -0.00017 0.00000 0.00030 0.00028 1.98617 A14 1.68307 0.00011 0.00000 -0.00181 -0.00177 1.68130 A15 1.75523 0.00032 0.00000 0.00030 0.00036 1.75559 A16 2.05396 0.00111 0.00000 0.00813 0.00814 2.06210 A17 2.05346 0.00112 0.00000 0.00875 0.00881 2.06227 A18 2.12325 -0.00235 0.00000 -0.01912 -0.01925 2.10400 A19 1.77214 0.00086 0.00000 0.00637 0.00626 1.77840 A20 1.75779 -0.00034 0.00000 -0.00229 -0.00225 1.75554 A21 1.68731 -0.00054 0.00000 -0.00499 -0.00495 1.68236 A22 2.07459 -0.00041 0.00000 0.00282 0.00283 2.07741 A23 2.08279 -0.00008 0.00000 -0.00707 -0.00704 2.07575 A24 1.98050 0.00049 0.00000 0.00450 0.00448 1.98498 A25 1.77772 0.00057 0.00000 -0.00380 -0.00386 1.77386 A26 1.68943 -0.00035 0.00000 -0.00094 -0.00115 1.68828 A27 1.77854 -0.00057 0.00000 -0.01825 -0.01820 1.76034 A28 2.21884 0.00043 0.00000 -0.00006 -0.00075 2.21809 A29 1.42961 0.00003 0.00000 0.01759 0.01795 1.44756 A30 2.08193 -0.00042 0.00000 -0.00941 -0.00938 2.07255 A31 2.05739 0.00030 0.00000 0.01994 0.01987 2.07726 A32 1.98272 0.00029 0.00000 0.00239 0.00236 1.98508 D1 -0.33473 0.00014 0.00000 0.00813 0.00831 -0.32642 D2 -2.85183 -0.00015 0.00000 -0.02536 -0.02547 -2.87731 D3 1.59912 0.00004 0.00000 -0.01565 -0.01555 1.58357 D4 -3.10949 -0.00021 0.00000 -0.00385 -0.00355 -3.11304 D5 0.65659 -0.00050 0.00000 -0.03735 -0.03733 0.61926 D6 -1.17564 -0.00030 0.00000 -0.02763 -0.02741 -1.20305 D7 2.86281 0.00014 0.00000 0.00441 0.00449 2.86730 D8 0.31844 -0.00035 0.00000 -0.00385 -0.00383 0.31461 D9 -1.59406 -0.00017 0.00000 -0.00225 -0.00218 -1.59624 D10 -0.64575 0.00046 0.00000 0.01643 0.01640 -0.62936 D11 3.09306 -0.00003 0.00000 0.00817 0.00808 3.10114 D12 1.18055 0.00015 0.00000 0.00977 0.00973 1.19029 D13 2.32702 -0.00050 0.00000 -0.03332 -0.03409 2.29292 D14 -1.40744 -0.00012 0.00000 -0.00452 -0.00480 -1.41223 D15 0.94072 -0.00020 0.00000 0.03566 0.03554 0.97626 D16 -1.18678 0.00020 0.00000 0.04695 0.04684 -1.13994 D17 3.07314 0.00013 0.00000 0.04901 0.04887 3.12201 D18 -1.18327 -0.00003 0.00000 0.04441 0.04439 -1.13888 D19 2.97242 0.00038 0.00000 0.05569 0.05569 3.02811 D20 0.94915 0.00030 0.00000 0.05776 0.05772 1.00687 D21 2.10512 0.00041 0.00000 0.04629 0.04668 2.15180 D22 -0.95316 -0.00039 0.00000 0.00615 0.00613 -0.94703 D23 -3.09447 -0.00012 0.00000 0.00167 0.00166 -3.09281 D24 1.17308 -0.00042 0.00000 -0.00118 -0.00121 1.17187 D25 1.16725 -0.00021 0.00000 0.00265 0.00264 1.16989 D26 -0.97405 0.00005 0.00000 -0.00183 -0.00183 -0.97588 D27 -2.98969 -0.00024 0.00000 -0.00469 -0.00470 -2.99439 D28 -3.09636 -0.00029 0.00000 0.00255 0.00255 -3.09381 D29 1.04552 -0.00003 0.00000 -0.00193 -0.00192 1.04361 D30 -0.97011 -0.00032 0.00000 -0.00478 -0.00479 -0.97490 D31 -1.60335 0.00014 0.00000 0.00705 0.00707 -1.59628 D32 0.30287 0.00012 0.00000 0.00960 0.00962 0.31250 D33 2.85553 0.00027 0.00000 0.01153 0.01159 2.86712 D34 1.18763 0.00001 0.00000 0.00182 0.00174 1.18937 D35 3.09386 -0.00001 0.00000 0.00436 0.00429 3.09815 D36 -0.63668 0.00014 0.00000 0.00630 0.00626 -0.63042 D37 1.60700 -0.00002 0.00000 -0.02482 -0.02475 1.58225 D38 1.64216 -0.00021 0.00000 -0.04895 -0.04907 1.59309 D39 -2.84610 -0.00022 0.00000 -0.03182 -0.03193 -2.87803 D40 -0.32081 0.00017 0.00000 -0.00874 -0.00849 -0.32930 D41 -1.18408 0.00012 0.00000 -0.01947 -0.01929 -1.20337 D42 -1.14892 -0.00007 0.00000 -0.04360 -0.04361 -1.19253 D43 0.64601 -0.00009 0.00000 -0.02647 -0.02647 0.61954 D44 -3.11189 0.00031 0.00000 -0.00340 -0.00303 -3.11492 Item Value Threshold Converged? Maximum Force 0.002353 0.000450 NO RMS Force 0.000634 0.000300 NO Maximum Displacement 0.083058 0.001800 NO RMS Displacement 0.018612 0.001200 NO Predicted change in Energy=-2.313910D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.240858 0.623555 -0.240099 2 1 0 -2.260091 1.684980 -0.413781 3 6 0 -1.030151 0.034396 0.104955 4 1 0 -0.114963 0.562309 -0.101891 5 1 0 -0.939546 -1.033963 0.040100 6 6 0 -3.439261 -0.019406 0.045601 7 1 0 -3.483220 -1.090006 -0.031040 8 1 0 -4.365584 0.471596 -0.196225 9 6 0 -2.273175 -0.509725 2.407497 10 1 0 -2.240915 -1.571379 2.579517 11 6 0 -3.491901 0.061957 2.066157 12 1 0 -4.398048 -0.484209 2.262439 13 1 0 -3.604873 1.127774 2.140039 14 6 0 -1.081805 0.144466 2.121694 15 1 0 -1.051501 1.216153 2.190130 16 1 0 -0.150894 -0.332196 2.374651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075713 0.000000 3 C 1.389958 2.122797 0.000000 4 H 2.131263 2.441155 1.076590 0.000000 5 H 2.125863 3.056550 1.074153 1.802271 0.000000 6 C 1.389673 2.122829 2.410441 3.378032 2.697764 7 H 2.126843 3.056646 2.701911 3.752375 2.545286 8 H 2.130605 2.439822 3.377420 4.252635 3.749706 9 C 2.880127 3.574424 2.672616 3.479104 2.767302 10 H 3.573229 4.423129 3.188717 4.032647 2.903621 11 C 2.683154 3.209618 3.147583 4.044069 3.438090 12 H 3.484724 4.054428 4.033164 5.003006 4.147560 13 H 2.789234 2.939543 3.459224 4.186343 4.023284 14 C 2.674135 3.192205 2.020401 2.460428 2.396239 15 H 2.769793 2.908752 2.396864 2.560854 3.114190 16 H 3.481139 4.036467 2.461504 2.633381 2.562143 6 7 8 9 10 6 C 0.000000 7 H 1.074240 0.000000 8 H 1.075936 1.801237 0.000000 9 C 2.679313 2.783415 3.481456 0.000000 10 H 3.203963 2.930879 4.048790 1.075983 0.000000 11 C 2.022878 2.392767 2.459572 1.388750 2.120446 12 H 2.459610 2.542429 2.638113 2.129971 2.436329 13 H 2.393766 3.105951 2.543104 2.127523 3.055969 14 C 3.145571 3.453257 4.032737 1.388889 2.120675 15 H 3.439041 4.020600 4.151168 2.125651 3.055595 16 H 4.041741 4.179238 5.001910 2.129947 2.438387 11 12 13 14 15 11 C 0.000000 12 H 1.076070 0.000000 13 H 1.074330 1.800721 0.000000 14 C 2.412147 3.378240 2.707970 0.000000 15 H 2.702423 3.754442 2.555392 1.074297 0.000000 16 H 3.378291 4.251354 3.757197 1.076006 1.800702 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 -1.413627 0.008775 -0.280145 2 1 0 -1.803822 0.005465 -1.282590 3 6 0 -0.985241 -1.196405 0.263923 4 1 0 -1.321227 -2.118105 -0.179507 5 1 0 -0.828698 -1.256515 1.324906 6 6 0 -0.969210 1.213943 0.250188 7 1 0 -0.820213 1.288721 1.311413 8 1 0 -1.283658 2.134255 -0.210015 9 6 0 1.411761 -0.014436 0.278225 10 1 0 1.800038 -0.024082 1.281663 11 6 0 0.990852 1.199099 -0.249787 12 1 0 1.320071 2.112591 0.213974 13 1 0 0.844248 1.281332 -1.310885 14 6 0 0.965089 -1.212873 -0.263296 15 1 0 0.808199 -1.273771 -1.324330 16 1 0 1.287318 -2.138508 0.180729 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5928083 4.0293748 2.4715753 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 231.7337429252 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000069 0.000954 -0.002865 Ang= 0.35 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=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) = -231.619297713 A.U. after 12 cycles NFock= 12 Conv=0.98D-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 -0.000610726 -0.000865795 0.000654690 2 1 0.000011001 0.000001516 -0.000065098 3 6 0.000283131 0.000938355 -0.000027662 4 1 -0.000308249 -0.000184713 0.000394865 5 1 0.000274533 -0.000050955 0.000144971 6 6 0.000309497 0.000342458 -0.000699096 7 1 -0.000008781 -0.000013656 0.000157048 8 1 -0.000060027 0.000040711 0.000078502 9 6 -0.000733739 -0.000672667 0.000112796 10 1 0.000038009 0.000076882 0.000144029 11 6 -0.000153534 0.000370480 0.000157035 12 1 0.000099496 -0.000081503 -0.000059316 13 1 0.000203903 -0.000001551 -0.000199740 14 6 0.000515538 0.000277839 -0.000120047 15 1 0.000110381 0.000037320 -0.000217145 16 1 0.000029566 -0.000214720 -0.000455832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000938355 RMS 0.000342502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000703888 RMS 0.000163881 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06922 0.00689 0.01164 0.01306 0.01470 Eigenvalues --- 0.01575 0.02167 0.02328 0.02625 0.03285 Eigenvalues --- 0.03394 0.03659 0.04476 0.04704 0.05533 Eigenvalues --- 0.05623 0.06175 0.06425 0.06701 0.07109 Eigenvalues --- 0.07310 0.08164 0.11167 0.12462 0.13506 Eigenvalues --- 0.13808 0.15052 0.20016 0.32871 0.35841 Eigenvalues --- 0.37700 0.39029 0.39046 0.39654 0.39755 Eigenvalues --- 0.39863 0.39908 0.40320 0.40505 0.44147 Eigenvalues --- 0.47600 0.53555 Eigenvectors required to have negative eigenvalues: R11 R6 D4 D1 D13 1 -0.52399 0.44452 0.23481 0.19888 -0.17853 R7 D32 D44 R13 R2 1 0.17691 0.17089 0.15869 0.15608 -0.15583 RFO step: Lambda0=2.939539883D-06 Lambda=-5.14713111D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00750404 RMS(Int)= 0.00005795 Iteration 2 RMS(Cart)= 0.00004145 RMS(Int)= 0.00001465 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03280 0.00001 0.00000 0.00033 0.00033 2.03313 R2 2.62664 -0.00004 0.00000 -0.00161 -0.00161 2.62503 R3 2.62610 -0.00053 0.00000 -0.00069 -0.00069 2.62541 R4 2.03446 -0.00027 0.00000 -0.00080 -0.00079 2.03367 R5 2.02986 0.00007 0.00000 0.00019 0.00019 2.03005 R6 3.81800 -0.00026 0.00000 -0.00597 -0.00600 3.81200 R7 4.64954 -0.00017 0.00000 -0.00998 -0.01001 4.63953 R8 4.97637 -0.00027 0.00000 -0.00972 -0.00969 4.96668 R9 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R10 2.03322 0.00005 0.00000 0.00018 0.00018 2.03341 R11 3.82269 0.00004 0.00000 -0.00835 -0.00833 3.81435 R12 2.03331 -0.00005 0.00000 -0.00026 -0.00026 2.03306 R13 2.62436 0.00012 0.00000 0.00205 0.00205 2.62640 R14 2.62462 0.00070 0.00000 0.00152 0.00151 2.62613 R15 2.03348 -0.00005 0.00000 -0.00011 -0.00011 2.03337 R16 2.03019 -0.00004 0.00000 -0.00027 -0.00027 2.02992 R17 2.03013 0.00003 0.00000 -0.00010 -0.00010 2.03003 R18 2.03336 0.00009 0.00000 0.00062 0.00062 2.03398 A1 2.06450 -0.00029 0.00000 -0.00172 -0.00171 2.06279 A2 2.06497 -0.00026 0.00000 -0.00131 -0.00131 2.06366 A3 2.09902 0.00058 0.00000 0.00370 0.00368 2.10271 A4 2.07706 0.00007 0.00000 -0.00216 -0.00212 2.07493 A5 2.07153 0.00001 0.00000 0.00481 0.00482 2.07635 A6 1.77464 -0.00010 0.00000 0.00307 0.00304 1.77768 A7 1.98713 -0.00007 0.00000 -0.00063 -0.00066 1.98646 A8 1.68767 -0.00007 0.00000 -0.00432 -0.00433 1.68334 A9 1.20376 -0.00008 0.00000 -0.00283 -0.00287 1.20088 A10 2.07342 0.00012 0.00000 0.00142 0.00142 2.07484 A11 2.07728 -0.00001 0.00000 -0.00035 -0.00035 2.07693 A12 1.78154 -0.00017 0.00000 -0.00212 -0.00213 1.77941 A13 1.98617 0.00000 0.00000 -0.00037 -0.00037 1.98580 A14 1.68130 -0.00007 0.00000 -0.00033 -0.00033 1.68098 A15 1.75559 0.00004 0.00000 0.00132 0.00132 1.75691 A16 2.06210 0.00023 0.00000 0.00163 0.00163 2.06373 A17 2.06227 0.00020 0.00000 0.00114 0.00115 2.06342 A18 2.10400 -0.00043 0.00000 -0.00174 -0.00176 2.10224 A19 1.77840 0.00011 0.00000 0.00127 0.00125 1.77965 A20 1.75554 -0.00007 0.00000 0.00163 0.00164 1.75718 A21 1.68236 -0.00014 0.00000 -0.00176 -0.00175 1.68061 A22 2.07741 -0.00008 0.00000 -0.00114 -0.00114 2.07627 A23 2.07575 0.00000 0.00000 -0.00072 -0.00071 2.07504 A24 1.98498 0.00012 0.00000 0.00122 0.00121 1.98619 A25 1.77386 0.00013 0.00000 0.00374 0.00373 1.77760 A26 1.68828 -0.00016 0.00000 -0.00662 -0.00662 1.68166 A27 1.76034 -0.00015 0.00000 -0.00588 -0.00589 1.75445 A28 2.21809 0.00007 0.00000 0.00466 0.00461 2.22270 A29 1.44756 -0.00014 0.00000 -0.01291 -0.01290 1.43466 A30 2.07255 -0.00006 0.00000 0.00428 0.00429 2.07684 A31 2.07726 0.00009 0.00000 -0.00113 -0.00112 2.07613 A32 1.98508 0.00006 0.00000 0.00164 0.00160 1.98668 D1 -0.32642 -0.00002 0.00000 0.01066 0.01068 -0.31574 D2 -2.87731 -0.00003 0.00000 0.00719 0.00718 -2.87013 D3 1.58357 0.00012 0.00000 0.00874 0.00875 1.59232 D4 -3.11304 -0.00008 0.00000 0.00885 0.00888 -3.10416 D5 0.61926 -0.00008 0.00000 0.00538 0.00538 0.62464 D6 -1.20305 0.00006 0.00000 0.00693 0.00695 -1.19610 D7 2.86730 0.00007 0.00000 0.00029 0.00030 2.86760 D8 0.31461 -0.00013 0.00000 -0.00086 -0.00086 0.31376 D9 -1.59624 -0.00007 0.00000 -0.00091 -0.00091 -1.59715 D10 -0.62936 0.00012 0.00000 0.00203 0.00202 -0.62733 D11 3.10114 -0.00008 0.00000 0.00087 0.00087 3.10201 D12 1.19029 -0.00002 0.00000 0.00082 0.00081 1.19110 D13 2.29292 0.00008 0.00000 0.00675 0.00672 2.29964 D14 -1.41223 0.00011 0.00000 0.01187 0.01186 -1.40038 D15 0.97626 -0.00025 0.00000 -0.01144 -0.01143 0.96482 D16 -1.13994 -0.00018 0.00000 -0.01487 -0.01486 -1.15480 D17 3.12201 -0.00016 0.00000 -0.01348 -0.01348 3.10852 D18 -1.13888 -0.00022 0.00000 -0.01597 -0.01595 -1.15483 D19 3.02811 -0.00014 0.00000 -0.01940 -0.01938 3.00873 D20 1.00687 -0.00012 0.00000 -0.01801 -0.01801 0.98886 D21 2.15180 -0.00011 0.00000 -0.01651 -0.01651 2.13529 D22 -0.94703 -0.00010 0.00000 -0.00704 -0.00704 -0.95408 D23 -3.09281 -0.00003 0.00000 -0.00687 -0.00687 -3.09968 D24 1.17187 -0.00011 0.00000 -0.00802 -0.00802 1.16385 D25 1.16989 -0.00003 0.00000 -0.00621 -0.00620 1.16369 D26 -0.97588 0.00003 0.00000 -0.00603 -0.00603 -0.98191 D27 -2.99439 -0.00004 0.00000 -0.00719 -0.00719 -3.00157 D28 -3.09381 -0.00005 0.00000 -0.00639 -0.00639 -3.10020 D29 1.04361 0.00002 0.00000 -0.00622 -0.00622 1.03739 D30 -0.97490 -0.00006 0.00000 -0.00737 -0.00737 -0.98227 D31 -1.59628 0.00000 0.00000 -0.00229 -0.00228 -1.59856 D32 0.31250 -0.00004 0.00000 0.00006 0.00006 0.31256 D33 2.86712 0.00010 0.00000 -0.00072 -0.00071 2.86641 D34 1.18937 0.00003 0.00000 0.00118 0.00117 1.19055 D35 3.09815 -0.00001 0.00000 0.00353 0.00352 3.10167 D36 -0.63042 0.00012 0.00000 0.00275 0.00275 -0.62767 D37 1.58225 0.00007 0.00000 0.01156 0.01155 1.59380 D38 1.59309 0.00015 0.00000 0.01895 0.01896 1.61206 D39 -2.87803 -0.00006 0.00000 0.00749 0.00748 -2.87055 D40 -0.32930 0.00012 0.00000 0.01670 0.01672 -0.31258 D41 -1.20337 0.00004 0.00000 0.00800 0.00800 -1.19537 D42 -1.19253 0.00012 0.00000 0.01539 0.01541 -1.17712 D43 0.61954 -0.00009 0.00000 0.00393 0.00393 0.62347 D44 -3.11492 0.00009 0.00000 0.01314 0.01317 -3.10176 Item Value Threshold Converged? Maximum Force 0.000704 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.029651 0.001800 NO RMS Displacement 0.007499 0.001200 NO Predicted change in Energy=-2.438312D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.243213 0.621897 -0.238438 2 1 0 -2.266202 1.682863 -0.415503 3 6 0 -1.029857 0.040391 0.106859 4 1 0 -0.119668 0.577999 -0.094819 5 1 0 -0.926972 -1.026888 0.040883 6 6 0 -3.440211 -0.022988 0.047036 7 1 0 -3.482698 -1.093938 -0.025449 8 1 0 -4.367216 0.465534 -0.197611 9 6 0 -2.275585 -0.511318 2.408037 10 1 0 -2.247270 -1.571856 2.586657 11 6 0 -3.492171 0.065257 2.062905 12 1 0 -4.400527 -0.475780 2.262825 13 1 0 -3.598948 1.131933 2.131332 14 6 0 -1.081427 0.138945 2.121015 15 1 0 -1.042634 1.210358 2.188613 16 1 0 -0.152184 -0.346108 2.365401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075885 0.000000 3 C 1.389105 2.121114 0.000000 4 H 2.128849 2.435400 1.076170 0.000000 5 H 2.128145 3.056889 1.074254 1.801615 0.000000 6 C 1.389308 2.121831 2.411929 3.377472 2.706330 7 H 2.127388 3.056571 2.705667 3.756349 2.557465 8 H 2.130142 2.437955 3.378078 4.250280 3.757589 9 C 2.879072 3.575877 2.674255 3.478345 2.772722 10 H 3.576832 4.427924 3.198567 4.042138 2.919100 11 C 2.676924 3.203460 3.144793 4.036392 3.444067 12 H 3.480692 4.048274 4.034357 4.999469 4.160087 13 H 2.777403 2.926791 3.448215 4.167492 4.021186 14 C 2.673950 3.197077 2.017225 2.455132 2.389555 15 H 2.770966 2.915785 2.388030 2.542795 3.103448 16 H 3.476983 4.039706 2.453712 2.628253 2.543057 6 7 8 9 10 6 C 0.000000 7 H 1.074241 0.000000 8 H 1.076032 1.801101 0.000000 9 C 2.677526 2.778206 3.481172 0.000000 10 H 3.204960 2.928786 4.049354 1.075847 0.000000 11 C 2.018468 2.388524 2.456798 1.389833 2.122317 12 H 2.457020 2.541796 2.634564 2.130194 2.437778 13 H 2.388165 3.101568 2.541319 2.127940 3.056931 14 C 3.145071 3.448683 4.034736 1.389689 2.121992 15 H 3.443236 4.020668 4.159528 2.128963 3.057826 16 H 4.036130 4.167462 4.999429 2.130245 2.437375 11 12 13 14 15 11 C 0.000000 12 H 1.076011 0.000000 13 H 1.074189 1.801266 0.000000 14 C 2.412570 3.378523 2.706297 0.000000 15 H 2.706897 3.758193 2.558159 1.074244 0.000000 16 H 3.378792 4.251559 3.757603 1.076333 1.801872 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 -1.412428 -0.000112 -0.276486 2 1 0 -1.807665 -0.002730 -1.277140 3 6 0 -0.975386 -1.204789 0.259574 4 1 0 -1.302198 -2.124494 -0.193722 5 1 0 -0.817896 -1.275748 1.319850 6 6 0 -0.975877 1.207135 0.254695 7 1 0 -0.821286 1.281711 1.315135 8 1 0 -1.300330 2.125778 -0.202110 9 6 0 1.413020 -0.001929 0.276591 10 1 0 1.809588 -0.004684 1.276678 11 6 0 0.977233 1.206110 -0.254790 12 1 0 1.303011 2.124124 0.202286 13 1 0 0.822338 1.280914 -1.315117 14 6 0 0.973880 -1.206452 -0.259615 15 1 0 0.814481 -1.277228 -1.319607 16 1 0 1.297308 -2.127423 0.193928 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5916268 4.0380523 2.4730636 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 231.8051334967 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000065 -0.000805 -0.003810 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=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) = -231.619315664 A.U. after 11 cycles NFock= 11 Conv=0.34D-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 -0.000357817 -0.000170958 -0.000139837 2 1 -0.000037154 -0.000035584 0.000087582 3 6 0.000487075 0.000154791 -0.000195171 4 1 0.000034472 -0.000162406 0.000093570 5 1 -0.000095205 0.000053596 -0.000155579 6 6 -0.000107582 -0.000297238 -0.000178797 7 1 0.000056334 0.000001208 -0.000135437 8 1 0.000006350 0.000024325 0.000054132 9 6 -0.000242862 0.000716050 -0.000017805 10 1 0.000010578 0.000032557 -0.000153780 11 6 0.000310978 -0.000005250 0.000295133 12 1 -0.000033031 0.000014713 -0.000054004 13 1 0.000048946 0.000018975 0.000162305 14 6 0.000221270 -0.000456541 -0.000042709 15 1 -0.000132467 -0.000087916 0.000300727 16 1 -0.000169884 0.000199679 0.000079671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000716050 RMS 0.000203095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000384293 RMS 0.000115919 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06891 0.00448 0.01072 0.01345 0.01443 Eigenvalues --- 0.01636 0.02201 0.02353 0.02614 0.03277 Eigenvalues --- 0.03458 0.03662 0.04579 0.04784 0.05603 Eigenvalues --- 0.05650 0.06157 0.06400 0.06701 0.07162 Eigenvalues --- 0.07457 0.08190 0.11171 0.12535 0.13524 Eigenvalues --- 0.13824 0.15051 0.20034 0.32850 0.35853 Eigenvalues --- 0.37712 0.39029 0.39046 0.39655 0.39755 Eigenvalues --- 0.39869 0.39908 0.40321 0.40505 0.44210 Eigenvalues --- 0.47605 0.53563 Eigenvectors required to have negative eigenvalues: R11 R6 D4 D1 R7 1 -0.52020 0.44990 0.23260 0.19561 0.18282 D13 D32 D8 R2 D35 1 -0.18021 0.17053 0.15620 -0.15505 0.15471 RFO step: Lambda0=1.220814323D-07 Lambda=-1.87561244D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00478861 RMS(Int)= 0.00001362 Iteration 2 RMS(Cart)= 0.00001376 RMS(Int)= 0.00000493 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03313 -0.00005 0.00000 -0.00015 -0.00015 2.03298 R2 2.62503 0.00027 0.00000 0.00044 0.00044 2.62547 R3 2.62541 0.00000 0.00000 0.00027 0.00027 2.62568 R4 2.03367 -0.00005 0.00000 -0.00021 -0.00020 2.03346 R5 2.03005 -0.00005 0.00000 0.00006 0.00006 2.03010 R6 3.81200 0.00023 0.00000 0.00441 0.00440 3.81641 R7 4.63953 0.00003 0.00000 -0.00395 -0.00396 4.63557 R8 4.96668 -0.00001 0.00000 -0.00090 -0.00089 4.96578 R9 2.03002 0.00001 0.00000 0.00012 0.00012 2.03014 R10 2.03341 -0.00001 0.00000 -0.00012 -0.00012 2.03329 R11 3.81435 0.00030 0.00000 0.00397 0.00398 3.81833 R12 2.03306 -0.00006 0.00000 0.00000 0.00000 2.03306 R13 2.62640 -0.00038 0.00000 -0.00155 -0.00155 2.62486 R14 2.62613 -0.00029 0.00000 -0.00145 -0.00146 2.62468 R15 2.03337 0.00001 0.00000 -0.00010 -0.00010 2.03326 R16 2.02992 0.00002 0.00000 0.00023 0.00023 2.03016 R17 2.03003 -0.00007 0.00000 -0.00004 -0.00004 2.02999 R18 2.03398 -0.00019 0.00000 -0.00089 -0.00089 2.03308 A1 2.06279 0.00001 0.00000 -0.00019 -0.00019 2.06261 A2 2.06366 -0.00007 0.00000 -0.00114 -0.00113 2.06252 A3 2.10271 0.00004 0.00000 0.00042 0.00041 2.10312 A4 2.07493 0.00023 0.00000 0.00288 0.00288 2.07782 A5 2.07635 -0.00018 0.00000 -0.00119 -0.00119 2.07516 A6 1.77768 -0.00006 0.00000 0.00125 0.00124 1.77892 A7 1.98646 -0.00003 0.00000 -0.00084 -0.00085 1.98562 A8 1.68334 0.00010 0.00000 0.00179 0.00179 1.68513 A9 1.20088 0.00008 0.00000 0.00182 0.00181 1.20269 A10 2.07484 -0.00002 0.00000 -0.00156 -0.00156 2.07328 A11 2.07693 0.00001 0.00000 0.00126 0.00126 2.07818 A12 1.77941 -0.00014 0.00000 -0.00185 -0.00185 1.77755 A13 1.98580 0.00000 0.00000 0.00036 0.00036 1.98616 A14 1.68098 0.00019 0.00000 0.00429 0.00429 1.68527 A15 1.75691 -0.00003 0.00000 -0.00242 -0.00241 1.75450 A16 2.06373 -0.00013 0.00000 -0.00134 -0.00134 2.06240 A17 2.06342 -0.00013 0.00000 -0.00136 -0.00136 2.06206 A18 2.10224 0.00026 0.00000 0.00255 0.00254 2.10478 A19 1.77965 -0.00004 0.00000 -0.00321 -0.00322 1.77643 A20 1.75718 -0.00011 0.00000 -0.00207 -0.00206 1.75512 A21 1.68061 0.00020 0.00000 0.00454 0.00454 1.68515 A22 2.07627 0.00003 0.00000 0.00174 0.00173 2.07800 A23 2.07504 -0.00006 0.00000 -0.00143 -0.00143 2.07361 A24 1.98619 -0.00001 0.00000 0.00020 0.00020 1.98640 A25 1.77760 -0.00001 0.00000 -0.00034 -0.00034 1.77726 A26 1.68166 0.00017 0.00000 0.00476 0.00476 1.68642 A27 1.75445 0.00003 0.00000 -0.00036 -0.00037 1.75408 A28 2.22270 -0.00002 0.00000 0.00034 0.00032 2.22303 A29 1.43466 0.00021 0.00000 0.00223 0.00224 1.43690 A30 2.07684 -0.00023 0.00000 -0.00221 -0.00221 2.07463 A31 2.07613 0.00011 0.00000 -0.00034 -0.00034 2.07580 A32 1.98668 0.00001 0.00000 0.00037 0.00037 1.98705 D1 -0.31574 0.00001 0.00000 0.00342 0.00342 -0.31232 D2 -2.87013 -0.00002 0.00000 0.00215 0.00215 -2.86798 D3 1.59232 -0.00004 0.00000 -0.00035 -0.00034 1.59198 D4 -3.10416 0.00008 0.00000 0.00648 0.00649 -3.09767 D5 0.62464 0.00004 0.00000 0.00522 0.00522 0.62985 D6 -1.19610 0.00002 0.00000 0.00272 0.00273 -1.19337 D7 2.86760 -0.00001 0.00000 0.00277 0.00278 2.87037 D8 0.31376 -0.00001 0.00000 0.00256 0.00255 0.31631 D9 -1.59715 0.00012 0.00000 0.00620 0.00620 -1.59095 D10 -0.62733 -0.00006 0.00000 -0.00011 -0.00011 -0.62744 D11 3.10201 -0.00006 0.00000 -0.00032 -0.00033 3.10168 D12 1.19110 0.00007 0.00000 0.00332 0.00331 1.19441 D13 2.29964 -0.00010 0.00000 0.00073 0.00071 2.30035 D14 -1.40038 -0.00013 0.00000 0.00174 0.00172 -1.39865 D15 0.96482 -0.00027 0.00000 -0.00764 -0.00764 0.95719 D16 -1.15480 -0.00008 0.00000 -0.00671 -0.00672 -1.16152 D17 3.10852 -0.00015 0.00000 -0.00826 -0.00826 3.10026 D18 -1.15483 -0.00010 0.00000 -0.00727 -0.00728 -1.16211 D19 3.00873 0.00009 0.00000 -0.00635 -0.00635 3.00237 D20 0.98886 0.00003 0.00000 -0.00790 -0.00790 0.98097 D21 2.13529 0.00005 0.00000 -0.00608 -0.00608 2.12922 D22 -0.95408 -0.00004 0.00000 -0.00609 -0.00609 -0.96016 D23 -3.09968 -0.00002 0.00000 -0.00604 -0.00604 -3.10572 D24 1.16385 -0.00005 0.00000 -0.00700 -0.00700 1.15685 D25 1.16369 -0.00004 0.00000 -0.00686 -0.00686 1.15683 D26 -0.98191 -0.00002 0.00000 -0.00681 -0.00681 -0.98872 D27 -3.00157 -0.00005 0.00000 -0.00777 -0.00777 -3.00934 D28 -3.10020 0.00001 0.00000 -0.00588 -0.00588 -3.10608 D29 1.03739 0.00002 0.00000 -0.00583 -0.00583 1.03155 D30 -0.98227 0.00000 0.00000 -0.00679 -0.00679 -0.98907 D31 -1.59856 0.00016 0.00000 0.00632 0.00632 -1.59224 D32 0.31256 0.00002 0.00000 0.00241 0.00241 0.31497 D33 2.86641 -0.00004 0.00000 0.00340 0.00340 2.86981 D34 1.19055 0.00014 0.00000 0.00556 0.00555 1.19610 D35 3.10167 -0.00001 0.00000 0.00164 0.00163 3.10330 D36 -0.62767 -0.00006 0.00000 0.00263 0.00263 -0.62504 D37 1.59380 -0.00004 0.00000 -0.00016 -0.00016 1.59363 D38 1.61206 0.00000 0.00000 0.00304 0.00304 1.61509 D39 -2.87055 0.00008 0.00000 0.00454 0.00453 -2.86602 D40 -0.31258 -0.00012 0.00000 0.00064 0.00065 -0.31194 D41 -1.19537 -0.00002 0.00000 0.00060 0.00060 -1.19477 D42 -1.17712 0.00002 0.00000 0.00380 0.00381 -1.17331 D43 0.62347 0.00010 0.00000 0.00530 0.00530 0.62876 D44 -3.10176 -0.00010 0.00000 0.00141 0.00141 -3.10034 Item Value Threshold Converged? Maximum Force 0.000384 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.015610 0.001800 NO RMS Displacement 0.004790 0.001200 NO Predicted change in Energy=-9.328804D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.245032 0.620261 -0.240154 2 1 0 -2.271705 1.681384 -0.415282 3 6 0 -1.029544 0.042637 0.105100 4 1 0 -0.119861 0.583021 -0.090783 5 1 0 -0.923141 -1.024063 0.034969 6 6 0 -3.440346 -0.027617 0.046296 7 1 0 -3.478433 -1.098823 -0.025798 8 1 0 -4.369355 0.457273 -0.197699 9 6 0 -2.276656 -0.508864 2.406900 10 1 0 -2.251138 -1.569960 2.582618 11 6 0 -3.491863 0.069888 2.063858 12 1 0 -4.401949 -0.468002 2.264109 13 1 0 -3.594718 1.137065 2.132425 14 6 0 -1.080551 0.137007 2.121804 15 1 0 -1.038637 1.207785 2.196861 16 1 0 -0.153856 -0.352691 2.364521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075808 0.000000 3 C 1.389338 2.121144 0.000000 4 H 2.130740 2.437650 1.076062 0.000000 5 H 2.127649 3.056271 1.074285 1.801053 0.000000 6 C 1.389451 2.121192 2.412542 3.378948 2.707278 7 H 2.126612 3.055722 2.705017 3.756705 2.557107 8 H 2.130990 2.438426 3.379045 4.252699 3.758308 9 C 2.877989 3.572383 2.675393 3.475974 2.779116 10 H 3.572834 4.422562 3.198570 4.040389 2.924396 11 C 2.676933 3.198724 3.146504 4.034375 3.451297 12 H 3.479647 4.041897 4.036729 4.998644 4.168977 13 H 2.778106 2.921892 3.447889 4.162241 4.025806 14 C 2.677386 3.200117 2.019555 2.453038 2.393270 15 H 2.782016 2.927121 2.394393 2.543186 3.109382 16 H 3.479078 4.043519 2.455219 2.627780 2.543492 6 7 8 9 10 6 C 0.000000 7 H 1.074305 0.000000 8 H 1.075969 1.801313 0.000000 9 C 2.675486 2.776750 3.478038 0.000000 10 H 3.197806 2.920968 4.040628 1.075850 0.000000 11 C 2.020574 2.394311 2.456562 1.389014 2.120757 12 H 2.457095 2.548429 2.630151 2.130476 2.437569 13 H 2.394211 3.109765 2.547872 2.126430 3.055464 14 C 3.146978 3.448088 4.037189 1.388919 2.120462 15 H 3.452441 4.026568 4.170235 2.126896 3.055296 16 H 4.034955 4.162109 4.999144 2.128959 2.434728 11 12 13 14 15 11 C 0.000000 12 H 1.075956 0.000000 13 H 1.074312 1.801444 0.000000 14 C 2.412942 3.379049 2.705784 0.000000 15 H 2.707548 3.758277 2.557871 1.074223 0.000000 16 H 3.378056 4.250844 3.756697 1.075862 1.801675 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 -1.412677 -0.004788 -0.277810 2 1 0 -1.803670 -0.005523 -1.280051 3 6 0 -0.972283 -1.209731 0.255504 4 1 0 -1.288764 -2.130588 -0.202505 5 1 0 -0.821157 -1.283465 1.316547 6 6 0 -0.981293 1.202793 0.257195 7 1 0 -0.829118 1.273629 1.318306 8 1 0 -1.307440 2.122066 -0.196979 9 6 0 1.411172 0.005330 0.277701 10 1 0 1.802753 0.007208 1.279755 11 6 0 0.972703 1.209916 -0.257164 12 1 0 1.292946 2.131011 0.197489 13 1 0 0.819899 1.280122 -1.318234 14 6 0 0.981517 -1.203010 -0.255596 15 1 0 0.832276 -1.277718 -1.316775 16 1 0 1.307445 -2.119804 0.203468 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895201 4.0355546 2.4719044 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 231.7686645510 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000016 0.000806 -0.002191 Ang= -0.27 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) = -231.619317027 A.U. after 10 cycles NFock= 10 Conv=0.80D-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 -0.000189980 0.000238065 0.000127200 2 1 0.000008404 0.000054913 0.000045183 3 6 0.000254161 0.000136610 0.000084865 4 1 -0.000118312 0.000008028 -0.000307910 5 1 -0.000093632 -0.000020599 0.000191710 6 6 0.000245570 -0.000047901 -0.000226833 7 1 -0.000094615 -0.000012878 0.000231411 8 1 0.000062473 0.000086029 -0.000075484 9 6 -0.000281569 -0.000602275 0.000448259 10 1 -0.000022306 -0.000060726 -0.000101134 11 6 0.000110358 0.000205918 0.000000783 12 1 0.000047046 -0.000074936 0.000033464 13 1 -0.000079894 0.000001489 -0.000213801 14 6 -0.000022993 -0.000039890 -0.000061587 15 1 0.000043889 0.000058977 -0.000289120 16 1 0.000131401 0.000069176 0.000112994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000602275 RMS 0.000174152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000416528 RMS 0.000102607 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06836 0.00037 0.01083 0.01387 0.01414 Eigenvalues --- 0.01649 0.02265 0.02359 0.02608 0.03271 Eigenvalues --- 0.03515 0.03700 0.04689 0.05062 0.05609 Eigenvalues --- 0.05870 0.06145 0.06403 0.06700 0.07231 Eigenvalues --- 0.07694 0.08208 0.11189 0.12903 0.13553 Eigenvalues --- 0.13814 0.15112 0.20102 0.32853 0.35954 Eigenvalues --- 0.37714 0.39030 0.39052 0.39655 0.39755 Eigenvalues --- 0.39875 0.39909 0.40321 0.40505 0.44326 Eigenvalues --- 0.47619 0.53582 Eigenvectors required to have negative eigenvalues: R11 R6 D4 R7 D1 1 -0.52357 0.44720 0.21949 0.19731 0.18581 D13 D32 R13 R2 D8 1 -0.18193 0.16652 0.15519 -0.15434 0.15325 RFO step: Lambda0=4.273990260D-07 Lambda=-1.00544082D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00165309 RMS(Int)= 0.00000221 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03298 0.00005 0.00000 0.00008 0.00008 2.03306 R2 2.62547 0.00002 0.00000 -0.00031 -0.00031 2.62516 R3 2.62568 -0.00015 0.00000 -0.00003 -0.00003 2.62566 R4 2.03346 -0.00017 0.00000 -0.00015 -0.00015 2.03331 R5 2.03010 0.00000 0.00000 -0.00007 -0.00007 2.03003 R6 3.81641 -0.00015 0.00000 0.00060 0.00060 3.81701 R7 4.63557 0.00009 0.00000 0.00560 0.00560 4.64117 R8 4.96578 0.00009 0.00000 0.00453 0.00453 4.97031 R9 2.03014 0.00000 0.00000 -0.00008 -0.00008 2.03006 R10 2.03329 0.00000 0.00000 0.00006 0.00006 2.03335 R11 3.81833 -0.00008 0.00000 -0.00192 -0.00192 3.81641 R12 2.03306 0.00004 0.00000 -0.00003 -0.00003 2.03303 R13 2.62486 0.00009 0.00000 0.00080 0.00080 2.62566 R14 2.62468 0.00042 0.00000 0.00056 0.00056 2.62523 R15 2.03326 0.00000 0.00000 0.00008 0.00008 2.03334 R16 2.03016 0.00000 0.00000 -0.00009 -0.00009 2.03006 R17 2.02999 0.00004 0.00000 0.00005 0.00005 2.03003 R18 2.03308 0.00007 0.00000 0.00031 0.00031 2.03340 A1 2.06261 -0.00002 0.00000 0.00014 0.00014 2.06275 A2 2.06252 0.00001 0.00000 0.00020 0.00020 2.06272 A3 2.10312 0.00002 0.00000 0.00008 0.00008 2.10320 A4 2.07782 -0.00013 0.00000 -0.00108 -0.00108 2.07674 A5 2.07516 0.00007 0.00000 0.00010 0.00010 2.07526 A6 1.77892 -0.00001 0.00000 -0.00101 -0.00101 1.77791 A7 1.98562 0.00003 0.00000 0.00078 0.00078 1.98639 A8 1.68513 -0.00013 0.00000 -0.00165 -0.00165 1.68348 A9 1.20269 -0.00010 0.00000 -0.00144 -0.00144 1.20125 A10 2.07328 0.00016 0.00000 0.00149 0.00149 2.07477 A11 2.07818 -0.00014 0.00000 -0.00120 -0.00120 2.07698 A12 1.77755 0.00006 0.00000 0.00029 0.00029 1.77784 A13 1.98616 0.00002 0.00000 0.00014 0.00014 1.98630 A14 1.68527 -0.00020 0.00000 -0.00233 -0.00233 1.68294 A15 1.75450 0.00007 0.00000 0.00127 0.00127 1.75577 A16 2.06240 0.00013 0.00000 0.00039 0.00039 2.06279 A17 2.06206 0.00016 0.00000 0.00070 0.00070 2.06276 A18 2.10478 -0.00032 0.00000 -0.00165 -0.00165 2.10314 A19 1.77643 0.00008 0.00000 0.00142 0.00142 1.77785 A20 1.75512 0.00005 0.00000 0.00042 0.00042 1.75554 A21 1.68515 -0.00021 0.00000 -0.00204 -0.00204 1.68311 A22 2.07800 -0.00012 0.00000 -0.00083 -0.00083 2.07718 A23 2.07361 0.00014 0.00000 0.00102 0.00102 2.07463 A24 1.98640 0.00002 0.00000 -0.00012 -0.00012 1.98628 A25 1.77726 0.00012 0.00000 0.00055 0.00055 1.77781 A26 1.68642 -0.00020 0.00000 -0.00275 -0.00275 1.68367 A27 1.75408 -0.00002 0.00000 0.00029 0.00029 1.75437 A28 2.22303 0.00005 0.00000 -0.00030 -0.00030 2.22272 A29 1.43690 -0.00016 0.00000 -0.00142 -0.00142 1.43548 A30 2.07463 0.00008 0.00000 0.00049 0.00049 2.07512 A31 2.07580 0.00001 0.00000 0.00103 0.00103 2.07683 A32 1.98705 -0.00004 0.00000 -0.00053 -0.00053 1.98652 D1 -0.31232 -0.00009 0.00000 -0.00219 -0.00219 -0.31451 D2 -2.86798 -0.00006 0.00000 -0.00207 -0.00207 -2.87005 D3 1.59198 0.00008 0.00000 0.00050 0.00050 1.59248 D4 -3.09767 -0.00014 0.00000 -0.00355 -0.00355 -3.10123 D5 0.62985 -0.00011 0.00000 -0.00344 -0.00344 0.62642 D6 -1.19337 0.00003 0.00000 -0.00087 -0.00087 -1.19424 D7 2.87037 0.00008 0.00000 0.00075 0.00075 2.87112 D8 0.31631 0.00000 0.00000 -0.00009 -0.00009 0.31622 D9 -1.59095 -0.00006 0.00000 -0.00133 -0.00133 -1.59228 D10 -0.62744 0.00012 0.00000 0.00210 0.00210 -0.62534 D11 3.10168 0.00004 0.00000 0.00126 0.00126 3.10294 D12 1.19441 -0.00002 0.00000 0.00003 0.00003 1.19444 D13 2.30035 0.00007 0.00000 -0.00041 -0.00041 2.29994 D14 -1.39865 0.00005 0.00000 -0.00070 -0.00070 -1.39935 D15 0.95719 0.00009 0.00000 0.00197 0.00197 0.95915 D16 -1.16152 0.00003 0.00000 0.00217 0.00217 -1.15934 D17 3.10026 0.00013 0.00000 0.00339 0.00339 3.10365 D18 -1.16211 0.00006 0.00000 0.00265 0.00265 -1.15946 D19 3.00237 0.00001 0.00000 0.00286 0.00286 3.00523 D20 0.98097 0.00011 0.00000 0.00407 0.00407 0.98503 D21 2.12922 0.00005 0.00000 0.00290 0.00290 2.13212 D22 -0.96016 -0.00014 0.00000 0.00075 0.00075 -0.95942 D23 -3.10572 -0.00006 0.00000 0.00098 0.00098 -3.10473 D24 1.15685 -0.00004 0.00000 0.00155 0.00155 1.15840 D25 1.15683 -0.00002 0.00000 0.00166 0.00167 1.15849 D26 -0.98872 0.00006 0.00000 0.00190 0.00190 -0.98683 D27 -3.00934 0.00008 0.00000 0.00247 0.00247 -3.00688 D28 -3.10608 -0.00004 0.00000 0.00147 0.00147 -3.10461 D29 1.03155 0.00004 0.00000 0.00171 0.00171 1.03326 D30 -0.98907 0.00007 0.00000 0.00227 0.00227 -0.98680 D31 -1.59224 -0.00005 0.00000 0.00010 0.00011 -1.59213 D32 0.31497 0.00001 0.00000 0.00121 0.00121 0.31617 D33 2.86981 0.00010 0.00000 0.00131 0.00131 2.87111 D34 1.19610 -0.00010 0.00000 -0.00149 -0.00148 1.19462 D35 3.10330 -0.00004 0.00000 -0.00038 -0.00038 3.10292 D36 -0.62504 0.00005 0.00000 -0.00028 -0.00028 -0.62533 D37 1.59363 0.00000 0.00000 -0.00123 -0.00123 1.59240 D38 1.61509 -0.00001 0.00000 -0.00214 -0.00214 1.61295 D39 -2.86602 -0.00013 0.00000 -0.00400 -0.00400 -2.87002 D40 -0.31194 -0.00005 0.00000 -0.00237 -0.00237 -0.31431 D41 -1.19477 0.00006 0.00000 0.00042 0.00042 -1.19435 D42 -1.17331 0.00005 0.00000 -0.00049 -0.00049 -1.17380 D43 0.62876 -0.00008 0.00000 -0.00235 -0.00235 0.62641 D44 -3.10034 0.00000 0.00000 -0.00072 -0.00072 -3.10106 Item Value Threshold Converged? Maximum Force 0.000417 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.005673 0.001800 NO RMS Displacement 0.001654 0.001200 NO Predicted change in Energy=-4.813557D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.244402 0.620932 -0.239199 2 1 0 -2.270411 1.682084 -0.414502 3 6 0 -1.029313 0.042338 0.105169 4 1 0 -0.119866 0.581840 -0.093785 5 1 0 -0.924430 -1.024600 0.036995 6 6 0 -3.440067 -0.026486 0.046761 7 1 0 -3.479849 -1.097669 -0.024112 8 1 0 -4.368169 0.459764 -0.198124 9 6 0 -2.276483 -0.510230 2.407889 10 1 0 -2.250575 -1.571391 2.583067 11 6 0 -3.491707 0.068656 2.063416 12 1 0 -4.401581 -0.469756 2.263453 13 1 0 -3.595527 1.135753 2.130986 14 6 0 -1.080961 0.137072 2.122160 15 1 0 -1.040508 1.208147 2.194062 16 1 0 -0.152937 -0.350153 2.365507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075849 0.000000 3 C 1.389174 2.121120 0.000000 4 H 2.129866 2.436850 1.075982 0.000000 5 H 2.127530 3.056411 1.074246 1.801409 0.000000 6 C 1.389437 2.121336 2.412443 3.378394 2.706429 7 H 2.127482 3.056496 2.705819 3.757005 2.557194 8 H 2.130269 2.437514 3.378490 4.251337 3.757387 9 C 2.878825 3.573817 2.676432 3.478791 2.777366 10 H 3.573724 4.423902 3.199309 4.042506 2.922349 11 C 2.676344 3.199186 3.146238 4.035615 3.448551 12 H 3.479409 4.042740 4.036413 4.999551 4.165999 13 H 2.776393 2.921287 3.447455 4.163729 4.023267 14 C 2.676516 3.199454 2.019875 2.456000 2.392049 15 H 2.777579 2.922650 2.392219 2.544422 3.106697 16 H 3.478754 4.042540 2.455853 2.630176 2.544022 6 7 8 9 10 6 C 0.000000 7 H 1.074262 0.000000 8 H 1.076003 1.801386 0.000000 9 C 2.676352 2.776293 3.479561 0.000000 10 H 3.199136 2.921114 4.042873 1.075835 0.000000 11 C 2.019558 2.391281 2.456769 1.389439 2.121368 12 H 2.456567 2.544959 2.631442 2.130385 2.437741 13 H 2.391434 3.105801 2.545327 2.127396 3.056453 14 C 3.146333 3.447569 4.036531 1.389214 2.121150 15 H 3.448637 4.023365 4.166048 2.127481 3.056374 16 H 4.035662 4.163821 4.999635 2.129992 2.436973 11 12 13 14 15 11 C 0.000000 12 H 1.075999 0.000000 13 H 1.074263 1.801369 0.000000 14 C 2.412432 3.378568 2.705639 0.000000 15 H 2.706268 3.757258 2.556823 1.074248 0.000000 16 H 3.378468 4.251552 3.756906 1.076027 1.801520 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 -1.412437 -0.000598 -0.277383 2 1 0 -1.804556 -0.000697 -1.279228 3 6 0 -0.976253 -1.206560 0.256663 4 1 0 -1.299069 -2.126020 -0.199540 5 1 0 -0.822394 -1.279305 1.317342 6 6 0 -0.977066 1.205884 0.256836 7 1 0 -0.822444 1.277889 1.317471 8 1 0 -1.301718 2.125316 -0.198166 9 6 0 1.412414 0.000554 0.277459 10 1 0 1.804414 0.000756 1.279336 11 6 0 0.976069 1.206644 -0.256855 12 1 0 1.299725 2.126474 0.198043 13 1 0 0.821568 1.278336 -1.317529 14 6 0 0.977296 -1.205788 -0.256700 15 1 0 0.823691 -1.278485 -1.317421 16 1 0 1.300648 -2.125077 0.199572 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904949 4.0353325 2.4720902 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 231.7731218207 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000007 -0.000315 0.001638 Ang= 0.19 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) = -231.619322115 A.U. after 10 cycles NFock= 10 Conv=0.47D-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 -0.000100071 -0.000021929 0.000009227 2 1 -0.000004806 0.000002372 0.000006264 3 6 0.000071473 0.000060126 -0.000085215 4 1 0.000023286 -0.000017023 -0.000052948 5 1 -0.000044380 0.000003539 0.000030512 6 6 0.000043471 -0.000049914 0.000006998 7 1 0.000016585 0.000010422 -0.000050782 8 1 0.000003974 0.000011074 0.000012762 9 6 -0.000074758 0.000024326 -0.000009415 10 1 -0.000006619 -0.000013131 -0.000010509 11 6 0.000040913 0.000068562 -0.000007524 12 1 0.000014943 -0.000020392 0.000004614 13 1 0.000006456 -0.000006553 0.000038818 14 6 0.000050418 -0.000083611 0.000086847 15 1 -0.000025498 -0.000006886 -0.000042490 16 1 -0.000015386 0.000039019 0.000062841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100071 RMS 0.000041191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059315 RMS 0.000018548 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06838 0.00162 0.00967 0.01103 0.01450 Eigenvalues --- 0.01644 0.02219 0.02373 0.02609 0.03357 Eigenvalues --- 0.03523 0.03700 0.04667 0.05006 0.05607 Eigenvalues --- 0.05981 0.06170 0.06443 0.06701 0.07260 Eigenvalues --- 0.07891 0.08398 0.11189 0.13158 0.13588 Eigenvalues --- 0.13821 0.15223 0.20088 0.32831 0.35981 Eigenvalues --- 0.37711 0.39029 0.39053 0.39655 0.39755 Eigenvalues --- 0.39882 0.39909 0.40322 0.40505 0.44374 Eigenvalues --- 0.47630 0.53619 Eigenvectors required to have negative eigenvalues: R11 R6 D4 R7 D1 1 -0.52553 0.44594 0.22038 0.19708 0.18591 D13 D32 R13 D35 R2 1 -0.17743 0.16258 0.15315 0.15253 -0.15235 RFO step: Lambda0=3.694325262D-10 Lambda=-1.44592735D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00226083 RMS(Int)= 0.00000467 Iteration 2 RMS(Cart)= 0.00000361 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 -0.00001 -0.00001 2.03305 R2 2.62516 0.00003 0.00000 0.00032 0.00032 2.62548 R3 2.62566 -0.00006 0.00000 -0.00034 -0.00034 2.62532 R4 2.03331 -0.00001 0.00000 0.00016 0.00016 2.03347 R5 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R6 3.81701 0.00004 0.00000 0.00154 0.00153 3.81854 R7 4.64117 0.00003 0.00000 0.00330 0.00330 4.64446 R8 4.97031 0.00004 0.00000 0.00237 0.00237 4.97268 R9 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R10 2.03335 0.00000 0.00000 -0.00003 -0.00003 2.03332 R11 3.81641 0.00002 0.00000 0.00213 0.00213 3.81854 R12 2.03303 0.00001 0.00000 0.00006 0.00006 2.03309 R13 2.62566 -0.00006 0.00000 -0.00048 -0.00048 2.62518 R14 2.62523 0.00000 0.00000 -0.00002 -0.00002 2.62521 R15 2.03334 0.00000 0.00000 -0.00002 -0.00002 2.03333 R16 2.03006 0.00000 0.00000 -0.00004 -0.00004 2.03003 R17 2.03003 -0.00001 0.00000 -0.00003 -0.00003 2.03001 R18 2.03340 -0.00003 0.00000 -0.00013 -0.00013 2.03327 A1 2.06275 0.00000 0.00000 0.00011 0.00011 2.06286 A2 2.06272 0.00000 0.00000 0.00033 0.00033 2.06305 A3 2.10320 0.00000 0.00000 -0.00011 -0.00012 2.10309 A4 2.07674 0.00004 0.00000 0.00090 0.00090 2.07764 A5 2.07526 -0.00002 0.00000 -0.00086 -0.00086 2.07439 A6 1.77791 -0.00001 0.00000 -0.00114 -0.00114 1.77677 A7 1.98639 0.00000 0.00000 0.00012 0.00012 1.98651 A8 1.68348 -0.00001 0.00000 -0.00023 -0.00023 1.68325 A9 1.20125 0.00001 0.00000 0.00064 0.00064 1.20189 A10 2.07477 -0.00001 0.00000 -0.00053 -0.00053 2.07425 A11 2.07698 -0.00001 0.00000 0.00024 0.00024 2.07722 A12 1.77784 0.00000 0.00000 0.00014 0.00014 1.77798 A13 1.98630 0.00001 0.00000 0.00015 0.00015 1.98645 A14 1.68294 0.00004 0.00000 0.00083 0.00083 1.68377 A15 1.75577 -0.00001 0.00000 -0.00072 -0.00072 1.75505 A16 2.06279 0.00000 0.00000 -0.00002 -0.00002 2.06277 A17 2.06276 0.00000 0.00000 -0.00005 -0.00005 2.06271 A18 2.10314 0.00001 0.00000 0.00034 0.00034 2.10347 A19 1.77785 0.00000 0.00000 0.00005 0.00005 1.77789 A20 1.75554 0.00000 0.00000 -0.00007 -0.00007 1.75547 A21 1.68311 0.00002 0.00000 0.00041 0.00041 1.68351 A22 2.07718 -0.00003 0.00000 -0.00043 -0.00043 2.07674 A23 2.07463 0.00000 0.00000 -0.00004 -0.00004 2.07459 A24 1.98628 0.00001 0.00000 0.00028 0.00028 1.98656 A25 1.77781 0.00000 0.00000 -0.00109 -0.00109 1.77672 A26 1.68367 -0.00002 0.00000 -0.00083 -0.00083 1.68284 A27 1.75437 0.00002 0.00000 0.00131 0.00131 1.75568 A28 2.22272 -0.00001 0.00000 -0.00141 -0.00141 2.22131 A29 1.43548 -0.00001 0.00000 0.00119 0.00120 1.43667 A30 2.07512 -0.00001 0.00000 -0.00030 -0.00030 2.07482 A31 2.07683 0.00001 0.00000 0.00064 0.00064 2.07747 A32 1.98652 0.00000 0.00000 0.00001 0.00001 1.98653 D1 -0.31451 -0.00001 0.00000 -0.00224 -0.00224 -0.31675 D2 -2.87005 -0.00003 0.00000 -0.00256 -0.00256 -2.87262 D3 1.59248 0.00000 0.00000 -0.00127 -0.00127 1.59121 D4 -3.10123 -0.00001 0.00000 -0.00331 -0.00331 -3.10453 D5 0.62642 -0.00003 0.00000 -0.00363 -0.00363 0.62278 D6 -1.19424 0.00000 0.00000 -0.00234 -0.00234 -1.19658 D7 2.87112 -0.00003 0.00000 -0.00209 -0.00209 2.86903 D8 0.31622 -0.00001 0.00000 -0.00188 -0.00188 0.31434 D9 -1.59228 0.00001 0.00000 -0.00120 -0.00120 -1.59348 D10 -0.62534 -0.00003 0.00000 -0.00106 -0.00106 -0.62640 D11 3.10294 -0.00001 0.00000 -0.00086 -0.00086 3.10209 D12 1.19444 0.00001 0.00000 -0.00017 -0.00017 1.19427 D13 2.29994 -0.00002 0.00000 -0.00184 -0.00184 2.29810 D14 -1.39935 0.00000 0.00000 -0.00186 -0.00186 -1.40122 D15 0.95915 -0.00002 0.00000 0.00302 0.00302 0.96217 D16 -1.15934 0.00000 0.00000 0.00388 0.00388 -1.15546 D17 3.10365 -0.00001 0.00000 0.00381 0.00381 3.10745 D18 -1.15946 0.00000 0.00000 0.00430 0.00430 -1.15516 D19 3.00523 0.00002 0.00000 0.00516 0.00516 3.01039 D20 0.98503 0.00002 0.00000 0.00509 0.00509 0.99012 D21 2.13212 0.00003 0.00000 0.00488 0.00488 2.13700 D22 -0.95942 -0.00002 0.00000 0.00244 0.00244 -0.95697 D23 -3.10473 0.00000 0.00000 0.00292 0.00292 -3.10181 D24 1.15840 -0.00001 0.00000 0.00254 0.00254 1.16094 D25 1.15849 -0.00002 0.00000 0.00218 0.00218 1.16068 D26 -0.98683 0.00000 0.00000 0.00266 0.00266 -0.98416 D27 -3.00688 -0.00001 0.00000 0.00228 0.00228 -3.00460 D28 -3.10461 -0.00001 0.00000 0.00240 0.00240 -3.10221 D29 1.03326 0.00002 0.00000 0.00288 0.00288 1.03614 D30 -0.98680 0.00000 0.00000 0.00250 0.00250 -0.98430 D31 -1.59213 0.00001 0.00000 -0.00131 -0.00131 -1.59344 D32 0.31617 0.00000 0.00000 -0.00154 -0.00154 0.31463 D33 2.87111 -0.00003 0.00000 -0.00181 -0.00181 2.86930 D34 1.19462 0.00001 0.00000 -0.00047 -0.00047 1.19414 D35 3.10292 0.00000 0.00000 -0.00071 -0.00071 3.10221 D36 -0.62533 -0.00003 0.00000 -0.00097 -0.00097 -0.62630 D37 1.59240 0.00001 0.00000 -0.00127 -0.00127 1.59113 D38 1.61295 0.00000 0.00000 -0.00347 -0.00347 1.60948 D39 -2.87002 -0.00003 0.00000 -0.00305 -0.00305 -2.87307 D40 -0.31431 -0.00002 0.00000 -0.00241 -0.00241 -0.31672 D41 -1.19435 0.00001 0.00000 -0.00211 -0.00211 -1.19646 D42 -1.17380 0.00000 0.00000 -0.00432 -0.00431 -1.17812 D43 0.62641 -0.00003 0.00000 -0.00389 -0.00389 0.62252 D44 -3.10106 -0.00002 0.00000 -0.00325 -0.00325 -3.10431 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.008055 0.001800 NO RMS Displacement 0.002262 0.001200 NO Predicted change in Energy=-7.229091D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.243840 0.621333 -0.238979 2 1 0 -2.268541 1.682549 -0.414041 3 6 0 -1.029289 0.040888 0.104861 4 1 0 -0.118463 0.577577 -0.095830 5 1 0 -0.927549 -1.026458 0.038385 6 6 0 -3.440027 -0.025104 0.046143 7 1 0 -3.480634 -1.096080 -0.027094 8 1 0 -4.367744 0.462524 -0.197383 9 6 0 -2.275957 -0.510197 2.407714 10 1 0 -2.248847 -1.571390 2.582711 11 6 0 -3.491755 0.067352 2.064050 12 1 0 -4.400618 -0.473017 2.263356 13 1 0 -3.597153 1.134156 2.133466 14 6 0 -1.081079 0.138511 2.122524 15 1 0 -1.042955 1.209820 2.191957 16 1 0 -0.152333 -0.346164 2.367902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075842 0.000000 3 C 1.389344 2.121334 0.000000 4 H 2.130641 2.438249 1.076065 0.000000 5 H 2.127150 3.056414 1.074242 1.801544 0.000000 6 C 1.389258 2.121374 2.412356 3.378782 2.704684 7 H 2.126984 3.056088 2.705402 3.756334 2.554873 8 H 2.130239 2.437633 3.378522 4.252051 3.756008 9 C 2.878607 3.573583 2.676006 3.479334 2.774608 10 H 3.573513 4.423690 3.197890 4.041185 2.918283 11 C 2.677336 3.200945 3.146881 4.037885 3.445996 12 H 3.480083 4.044833 4.035971 5.000636 4.161610 13 H 2.779018 2.925020 3.450275 4.169032 4.022984 14 C 2.676159 3.198169 2.020687 2.457744 2.392563 15 H 2.774507 2.918349 2.392187 2.547231 3.106787 16 H 3.479408 4.041438 2.457685 2.631430 2.547628 6 7 8 9 10 6 C 0.000000 7 H 1.074246 0.000000 8 H 1.075986 1.801447 0.000000 9 C 2.677199 2.778992 3.479698 0.000000 10 H 3.200639 2.924774 4.044188 1.075866 0.000000 11 C 2.020686 2.393027 2.457152 1.389185 2.121156 12 H 2.457518 2.545730 2.632785 2.129885 2.436910 13 H 2.392799 3.107338 2.545144 2.127127 3.056097 14 C 3.146865 3.450063 4.035978 1.389204 2.121135 15 H 3.446085 4.022889 4.161925 2.127276 3.056467 16 H 4.037645 4.168449 5.000436 2.130321 2.437763 11 12 13 14 15 11 C 0.000000 12 H 1.075989 0.000000 13 H 1.074244 1.801509 0.000000 14 C 2.412435 3.378334 2.705930 0.000000 15 H 2.705220 3.756453 2.555988 1.074234 0.000000 16 H 3.378618 4.251464 3.756740 1.075960 1.801458 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 -1.412264 0.000013 -0.278010 2 1 0 -1.804000 -0.001090 -1.279997 3 6 0 -0.977220 -1.205682 0.258005 4 1 0 -1.301793 -2.126147 -0.195110 5 1 0 -0.821810 -1.275445 1.318654 6 6 0 -0.977084 1.206672 0.255499 7 1 0 -0.824943 1.279425 1.316425 8 1 0 -1.299915 2.125900 -0.201170 9 6 0 1.412176 -0.000941 0.277792 10 1 0 1.803800 -0.002244 1.279849 11 6 0 0.977930 1.206079 -0.255468 12 1 0 1.301880 2.124720 0.201597 13 1 0 0.825575 1.279440 -1.316319 14 6 0 0.976482 -1.206354 -0.257966 15 1 0 0.820595 -1.276542 -1.318509 16 1 0 1.300489 -2.126739 0.195465 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904598 4.0337061 2.4716836 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 231.7579697571 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000112 0.000375 Ang= -0.04 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) = -231.619321595 A.U. after 10 cycles NFock= 10 Conv=0.34D-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 0.000124413 0.000022107 -0.000077594 2 1 0.000002616 0.000007007 0.000017470 3 6 -0.000090142 0.000034266 -0.000048658 4 1 -0.000077824 0.000015098 0.000043861 5 1 0.000032609 0.000004742 -0.000020181 6 6 0.000009923 -0.000018699 0.000026788 7 1 -0.000026207 -0.000015140 0.000098358 8 1 0.000010949 0.000009013 -0.000025054 9 6 0.000084936 -0.000093165 0.000122101 10 1 0.000010138 0.000007575 0.000002747 11 6 -0.000025494 0.000020249 -0.000035822 12 1 -0.000016475 0.000016908 -0.000011932 13 1 -0.000007893 0.000008179 -0.000073958 14 6 -0.000040262 0.000028784 -0.000047640 15 1 0.000005687 -0.000004548 0.000060650 16 1 0.000003027 -0.000042376 -0.000031135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124413 RMS 0.000047245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120096 RMS 0.000031066 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07023 0.00399 0.01049 0.01137 0.01449 Eigenvalues --- 0.01619 0.02233 0.02409 0.02599 0.03327 Eigenvalues --- 0.03696 0.03707 0.04662 0.05088 0.05610 Eigenvalues --- 0.05891 0.06152 0.06398 0.06702 0.07222 Eigenvalues --- 0.07936 0.08406 0.11193 0.13201 0.13621 Eigenvalues --- 0.13831 0.15335 0.20088 0.32929 0.36007 Eigenvalues --- 0.37700 0.39030 0.39054 0.39655 0.39755 Eigenvalues --- 0.39883 0.39909 0.40322 0.40506 0.44409 Eigenvalues --- 0.47635 0.53632 Eigenvectors required to have negative eigenvalues: R11 R6 R7 D4 D13 1 -0.50951 0.46321 0.22030 0.21020 -0.17936 D1 D32 R2 R13 D35 1 0.17781 0.16360 -0.15363 0.15234 0.15087 RFO step: Lambda0=5.395890665D-08 Lambda=-1.88490002D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00193846 RMS(Int)= 0.00000284 Iteration 2 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R2 2.62548 -0.00012 0.00000 -0.00016 -0.00016 2.62532 R3 2.62532 0.00003 0.00000 0.00006 0.00006 2.62538 R4 2.03347 -0.00006 0.00000 -0.00018 -0.00018 2.03329 R5 2.03002 0.00000 0.00000 -0.00001 -0.00001 2.03001 R6 3.81854 0.00003 0.00000 -0.00039 -0.00039 3.81816 R7 4.64446 -0.00001 0.00000 -0.00107 -0.00107 4.64339 R8 4.97268 0.00000 0.00000 0.00073 0.00073 4.97342 R9 2.03003 0.00001 0.00000 0.00001 0.00001 2.03004 R10 2.03332 0.00000 0.00000 0.00002 0.00002 2.03334 R11 3.81854 -0.00004 0.00000 -0.00078 -0.00078 3.81777 R12 2.03309 -0.00001 0.00000 -0.00003 -0.00003 2.03306 R13 2.62518 0.00010 0.00000 0.00022 0.00022 2.62540 R14 2.62521 -0.00002 0.00000 0.00013 0.00013 2.62535 R15 2.03333 0.00000 0.00000 0.00001 0.00001 2.03334 R16 2.03003 0.00000 0.00000 0.00001 0.00001 2.03003 R17 2.03001 0.00000 0.00000 0.00000 0.00000 2.03001 R18 2.03327 0.00001 0.00000 0.00004 0.00004 2.03331 A1 2.06286 0.00001 0.00000 0.00001 0.00001 2.06287 A2 2.06305 -0.00001 0.00000 -0.00020 -0.00020 2.06284 A3 2.10309 -0.00001 0.00000 -0.00004 -0.00004 2.10304 A4 2.07764 -0.00004 0.00000 -0.00047 -0.00047 2.07718 A5 2.07439 0.00002 0.00000 0.00036 0.00036 2.07476 A6 1.77677 0.00003 0.00000 0.00093 0.00092 1.77770 A7 1.98651 0.00001 0.00000 -0.00001 -0.00001 1.98650 A8 1.68325 -0.00001 0.00000 -0.00037 -0.00037 1.68288 A9 1.20189 0.00001 0.00000 -0.00072 -0.00072 1.20116 A10 2.07425 0.00006 0.00000 0.00041 0.00041 2.07465 A11 2.07722 -0.00004 0.00000 -0.00005 -0.00005 2.07717 A12 1.77798 0.00002 0.00000 -0.00034 -0.00035 1.77763 A13 1.98645 0.00000 0.00000 0.00004 0.00004 1.98649 A14 1.68377 -0.00007 0.00000 -0.00042 -0.00042 1.68334 A15 1.75505 0.00001 0.00000 0.00007 0.00007 1.75512 A16 2.06277 0.00003 0.00000 0.00011 0.00011 2.06288 A17 2.06271 0.00004 0.00000 0.00020 0.00020 2.06291 A18 2.10347 -0.00008 0.00000 -0.00051 -0.00051 2.10296 A19 1.77789 0.00001 0.00000 -0.00021 -0.00021 1.77768 A20 1.75547 -0.00002 0.00000 -0.00045 -0.00045 1.75501 A21 1.68351 -0.00004 0.00000 -0.00029 -0.00029 1.68323 A22 2.07674 0.00000 0.00000 0.00046 0.00046 2.07720 A23 2.07459 0.00003 0.00000 0.00012 0.00012 2.07471 A24 1.98656 0.00000 0.00000 -0.00006 -0.00006 1.98650 A25 1.77672 0.00003 0.00000 0.00099 0.00099 1.77771 A26 1.68284 0.00001 0.00000 0.00014 0.00014 1.68297 A27 1.75568 -0.00001 0.00000 -0.00029 -0.00029 1.75538 A28 2.22131 0.00001 0.00000 0.00103 0.00103 2.22234 A29 1.43667 0.00001 0.00000 -0.00115 -0.00114 1.43553 A30 2.07482 0.00000 0.00000 -0.00005 -0.00005 2.07476 A31 2.07747 -0.00002 0.00000 -0.00044 -0.00044 2.07703 A32 1.98653 0.00000 0.00000 0.00001 0.00001 1.98654 D1 -0.31675 0.00002 0.00000 0.00114 0.00114 -0.31561 D2 -2.87262 0.00003 0.00000 0.00136 0.00136 -2.87126 D3 1.59121 0.00002 0.00000 0.00110 0.00110 1.59231 D4 -3.10453 0.00004 0.00000 0.00192 0.00192 -3.10261 D5 0.62278 0.00005 0.00000 0.00214 0.00214 0.62493 D6 -1.19658 0.00004 0.00000 0.00188 0.00189 -1.19469 D7 2.86903 0.00006 0.00000 0.00199 0.00199 2.87102 D8 0.31434 0.00002 0.00000 0.00125 0.00125 0.31559 D9 -1.59348 0.00001 0.00000 0.00142 0.00142 -1.59206 D10 -0.62640 0.00004 0.00000 0.00125 0.00125 -0.62516 D11 3.10209 0.00000 0.00000 0.00051 0.00051 3.10260 D12 1.19427 -0.00001 0.00000 0.00068 0.00068 1.19495 D13 2.29810 0.00002 0.00000 0.00157 0.00157 2.29966 D14 -1.40122 0.00002 0.00000 0.00149 0.00149 -1.39973 D15 0.96217 0.00002 0.00000 -0.00282 -0.00282 0.95935 D16 -1.15546 0.00001 0.00000 -0.00306 -0.00306 -1.15852 D17 3.10745 0.00001 0.00000 -0.00305 -0.00305 3.10441 D18 -1.15516 0.00000 0.00000 -0.00332 -0.00332 -1.15848 D19 3.01039 -0.00001 0.00000 -0.00357 -0.00357 3.00683 D20 0.99012 -0.00001 0.00000 -0.00355 -0.00355 0.98657 D21 2.13700 -0.00002 0.00000 -0.00318 -0.00318 2.13382 D22 -0.95697 -0.00004 0.00000 -0.00288 -0.00288 -0.95986 D23 -3.10181 -0.00004 0.00000 -0.00314 -0.00314 -3.10495 D24 1.16094 -0.00002 0.00000 -0.00290 -0.00290 1.15803 D25 1.16068 0.00000 0.00000 -0.00268 -0.00268 1.15800 D26 -0.98416 0.00000 0.00000 -0.00293 -0.00293 -0.98709 D27 -3.00460 0.00002 0.00000 -0.00270 -0.00270 -3.00730 D28 -3.10221 -0.00001 0.00000 -0.00273 -0.00273 -3.10494 D29 1.03614 -0.00001 0.00000 -0.00299 -0.00299 1.03315 D30 -0.98430 0.00001 0.00000 -0.00275 -0.00275 -0.98705 D31 -1.59344 0.00002 0.00000 0.00144 0.00144 -1.59200 D32 0.31463 0.00001 0.00000 0.00094 0.00094 0.31557 D33 2.86930 0.00005 0.00000 0.00187 0.00187 2.87117 D34 1.19414 0.00000 0.00000 0.00083 0.00083 1.19497 D35 3.10221 -0.00001 0.00000 0.00033 0.00033 3.10254 D36 -0.62630 0.00004 0.00000 0.00126 0.00126 -0.62504 D37 1.59113 0.00001 0.00000 0.00114 0.00114 1.59227 D38 1.60948 0.00001 0.00000 0.00286 0.00286 1.61233 D39 -2.87307 0.00004 0.00000 0.00190 0.00190 -2.87117 D40 -0.31672 0.00001 0.00000 0.00103 0.00103 -0.31569 D41 -1.19646 0.00003 0.00000 0.00177 0.00177 -1.19470 D42 -1.17812 0.00003 0.00000 0.00348 0.00348 -1.17464 D43 0.62252 0.00006 0.00000 0.00253 0.00253 0.62504 D44 -3.10431 0.00003 0.00000 0.00165 0.00165 -3.10266 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.006596 0.001800 NO RMS Displacement 0.001938 0.001200 NO Predicted change in Energy=-9.153655D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.244446 0.621194 -0.239258 2 1 0 -2.270525 1.682392 -0.414273 3 6 0 -1.029280 0.042376 0.104817 4 1 0 -0.119523 0.581068 -0.094840 5 1 0 -0.925346 -1.024682 0.037222 6 6 0 -3.439871 -0.026478 0.046414 7 1 0 -3.479336 -1.097631 -0.024896 8 1 0 -4.368160 0.459749 -0.197774 9 6 0 -2.276480 -0.510439 2.407997 10 1 0 -2.250652 -1.571649 2.582981 11 6 0 -3.491511 0.068679 2.063786 12 1 0 -4.401446 -0.469829 2.263274 13 1 0 -3.595192 1.135766 2.131498 14 6 0 -1.080945 0.137037 2.122418 15 1 0 -1.041231 1.208173 2.193604 16 1 0 -0.152839 -0.349424 2.366775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075849 0.000000 3 C 1.389261 2.121273 0.000000 4 H 2.130203 2.437573 1.075969 0.000000 5 H 2.127292 3.056404 1.074236 1.801450 0.000000 6 C 1.389291 2.121283 2.412281 3.378428 2.705426 7 H 2.127267 3.056365 2.705405 3.756496 2.555786 8 H 2.130246 2.437581 3.378444 4.251615 3.756558 9 C 2.879162 3.574039 2.676892 3.479661 2.776793 10 H 3.574022 4.424106 3.199707 4.043096 2.921729 11 C 2.676650 3.199321 3.146559 4.036398 3.447840 12 H 3.479317 4.042541 4.036434 4.999995 4.164906 13 H 2.776650 2.921386 3.447730 4.164678 4.022636 14 C 2.676874 3.199692 2.020481 2.457178 2.392038 15 H 2.776884 2.921826 2.392124 2.545541 3.106292 16 H 3.479701 4.043154 2.457256 2.631819 2.545498 6 7 8 9 10 6 C 0.000000 7 H 1.074250 0.000000 8 H 1.075995 1.801480 0.000000 9 C 2.676709 2.776801 3.479430 0.000000 10 H 3.199370 2.921537 4.042650 1.075850 0.000000 11 C 2.020275 2.392283 2.456848 1.389302 2.121313 12 H 2.456757 2.545612 2.630965 2.130276 2.437650 13 H 2.392178 3.106690 2.545582 2.127309 3.056422 14 C 3.146596 3.447846 4.036486 1.389275 2.121307 15 H 3.447936 4.022788 4.165006 2.127306 3.056423 16 H 4.036453 4.164791 5.000060 2.130135 2.437499 11 12 13 14 15 11 C 0.000000 12 H 1.075996 0.000000 13 H 1.074248 1.801484 0.000000 14 C 2.412248 3.378440 2.705361 0.000000 15 H 2.705396 3.756539 2.555741 1.074233 0.000000 16 H 3.378364 4.251573 3.756452 1.075980 1.801481 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 -1.412536 -0.000450 -0.277659 2 1 0 -1.804355 -0.000463 -1.279622 3 6 0 -0.976664 -1.206497 0.256675 4 1 0 -1.300035 -2.126210 -0.198593 5 1 0 -0.822229 -1.278316 1.317324 6 6 0 -0.977357 1.205784 0.256894 7 1 0 -0.823198 1.277470 1.317605 8 1 0 -1.301262 2.125405 -0.198241 9 6 0 1.412560 0.000531 0.277686 10 1 0 1.804356 0.000796 1.279658 11 6 0 0.976491 1.206438 -0.256908 12 1 0 1.299662 2.126328 0.198208 13 1 0 0.822161 1.278000 -1.317601 14 6 0 0.977511 -1.205810 -0.256691 15 1 0 0.823231 -1.277740 -1.317351 16 1 0 1.301634 -2.125245 0.198631 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908917 4.0337469 2.4717461 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 231.7618249588 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_b.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000077 -0.000348 Ang= 0.04 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) = -231.619322451 A.U. after 9 cycles NFock= 9 Conv=0.61D-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 0.000023673 -0.000004768 0.000018897 2 1 0.000002100 -0.000000492 -0.000001952 3 6 -0.000017566 -0.000024970 -0.000017374 4 1 0.000009357 0.000014127 -0.000002352 5 1 -0.000001299 -0.000001394 -0.000017065 6 6 -0.000011077 -0.000003876 0.000022552 7 1 -0.000004519 0.000004634 0.000005449 8 1 0.000007957 0.000003188 -0.000015426 9 6 0.000011387 0.000036725 -0.000034003 10 1 0.000001514 0.000003531 0.000002940 11 6 -0.000020965 -0.000013896 -0.000035029 12 1 0.000009352 -0.000000989 0.000023446 13 1 -0.000000491 -0.000006348 0.000006007 14 6 -0.000021189 -0.000007147 0.000042098 15 1 -0.000001126 0.000002472 0.000010550 16 1 0.000012892 -0.000000796 -0.000008738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042098 RMS 0.000015590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019344 RMS 0.000007163 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06922 0.00447 0.00976 0.01209 0.01452 Eigenvalues --- 0.01619 0.02285 0.02426 0.02633 0.03344 Eigenvalues --- 0.03705 0.03993 0.04686 0.05097 0.05604 Eigenvalues --- 0.05820 0.06159 0.06388 0.06700 0.07241 Eigenvalues --- 0.07952 0.08448 0.11191 0.13253 0.13661 Eigenvalues --- 0.13832 0.15394 0.20157 0.33002 0.36047 Eigenvalues --- 0.37726 0.39030 0.39055 0.39660 0.39756 Eigenvalues --- 0.39885 0.39909 0.40322 0.40507 0.44431 Eigenvalues --- 0.47637 0.53659 Eigenvectors required to have negative eigenvalues: R11 R6 R7 D4 D13 1 -0.50679 0.46828 0.24086 0.20179 -0.17186 D1 D32 R8 R2 R13 1 0.17128 0.16010 0.15330 -0.15080 0.15063 RFO step: Lambda0=1.365905868D-08 Lambda=-6.84483925D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017372 RMS(Int)= 0.00000002 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 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62532 -0.00002 0.00000 0.00002 0.00002 2.62535 R3 2.62538 0.00001 0.00000 -0.00005 -0.00005 2.62533 R4 2.03329 0.00001 0.00000 0.00003 0.00003 2.03332 R5 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R6 3.81816 0.00001 0.00000 -0.00024 -0.00024 3.81792 R7 4.64339 0.00001 0.00000 -0.00006 -0.00006 4.64334 R8 4.97342 0.00000 0.00000 -0.00021 -0.00021 4.97321 R9 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03002 R10 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R11 3.81777 -0.00001 0.00000 0.00033 0.00033 3.81810 R12 2.03306 0.00000 0.00000 0.00000 0.00000 2.03307 R13 2.62540 0.00000 0.00000 -0.00007 -0.00007 2.62533 R14 2.62535 -0.00002 0.00000 0.00000 0.00000 2.62535 R15 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R16 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R17 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R18 2.03331 0.00001 0.00000 0.00003 0.00003 2.03334 A1 2.06287 0.00000 0.00000 -0.00004 -0.00004 2.06283 A2 2.06284 0.00000 0.00000 -0.00004 -0.00004 2.06281 A3 2.10304 0.00000 0.00000 0.00012 0.00012 2.10316 A4 2.07718 0.00000 0.00000 -0.00011 -0.00011 2.07707 A5 2.07476 0.00000 0.00000 -0.00008 -0.00008 2.07467 A6 1.77770 0.00000 0.00000 -0.00005 -0.00005 1.77765 A7 1.98650 0.00000 0.00000 -0.00001 -0.00001 1.98649 A8 1.68288 0.00001 0.00000 0.00033 0.00033 1.68321 A9 1.20116 0.00000 0.00000 -0.00009 -0.00009 1.20107 A10 2.07465 0.00000 0.00000 0.00015 0.00015 2.07480 A11 2.07717 0.00000 0.00000 -0.00013 -0.00013 2.07704 A12 1.77763 0.00000 0.00000 -0.00006 -0.00006 1.77757 A13 1.98649 0.00000 0.00000 0.00002 0.00002 1.98651 A14 1.68334 0.00000 0.00000 -0.00019 -0.00019 1.68315 A15 1.75512 0.00001 0.00000 0.00018 0.00018 1.75529 A16 2.06288 -0.00001 0.00000 -0.00007 -0.00007 2.06281 A17 2.06291 -0.00001 0.00000 -0.00008 -0.00008 2.06283 A18 2.10296 0.00002 0.00000 0.00021 0.00021 2.10317 A19 1.77768 -0.00001 0.00000 -0.00011 -0.00011 1.77757 A20 1.75501 0.00002 0.00000 0.00029 0.00029 1.75530 A21 1.68323 0.00001 0.00000 -0.00002 -0.00002 1.68321 A22 2.07720 0.00000 0.00000 -0.00016 -0.00016 2.07705 A23 2.07471 -0.00001 0.00000 0.00006 0.00006 2.07476 A24 1.98650 0.00000 0.00000 0.00002 0.00002 1.98652 A25 1.77771 -0.00001 0.00000 -0.00008 -0.00008 1.77762 A26 1.68297 0.00001 0.00000 0.00023 0.00023 1.68320 A27 1.75538 -0.00001 0.00000 -0.00011 -0.00011 1.75527 A28 2.22234 -0.00001 0.00000 -0.00008 -0.00008 2.22226 A29 1.43553 0.00001 0.00000 0.00019 0.00019 1.43572 A30 2.07476 0.00000 0.00000 -0.00004 -0.00004 2.07472 A31 2.07703 0.00001 0.00000 0.00005 0.00005 2.07709 A32 1.98654 0.00000 0.00000 -0.00003 -0.00003 1.98651 D1 -0.31561 0.00001 0.00000 -0.00008 -0.00008 -0.31569 D2 -2.87126 0.00001 0.00000 0.00028 0.00028 -2.87098 D3 1.59231 0.00000 0.00000 -0.00006 -0.00006 1.59225 D4 -3.10261 0.00000 0.00000 -0.00020 -0.00020 -3.10281 D5 0.62493 0.00001 0.00000 0.00016 0.00016 0.62509 D6 -1.19469 0.00000 0.00000 -0.00018 -0.00018 -1.19487 D7 2.87102 0.00000 0.00000 0.00006 0.00006 2.87108 D8 0.31559 0.00001 0.00000 -0.00003 -0.00003 0.31556 D9 -1.59206 0.00000 0.00000 -0.00016 -0.00016 -1.59222 D10 -0.62516 0.00001 0.00000 0.00018 0.00018 -0.62498 D11 3.10260 0.00001 0.00000 0.00009 0.00009 3.10269 D12 1.19495 0.00001 0.00000 -0.00004 -0.00004 1.19491 D13 2.29966 -0.00001 0.00000 0.00001 0.00001 2.29968 D14 -1.39973 -0.00001 0.00000 -0.00035 -0.00035 -1.40008 D15 0.95935 0.00000 0.00000 0.00006 0.00006 0.95941 D16 -1.15852 0.00000 0.00000 0.00005 0.00005 -1.15847 D17 3.10441 0.00000 0.00000 0.00005 0.00005 3.10446 D18 -1.15848 0.00000 0.00000 0.00005 0.00005 -1.15843 D19 3.00683 0.00000 0.00000 0.00005 0.00005 3.00688 D20 0.98657 0.00000 0.00000 0.00004 0.00004 0.98662 D21 2.13382 0.00000 0.00000 -0.00009 -0.00009 2.13373 D22 -0.95986 0.00001 0.00000 0.00030 0.00030 -0.95956 D23 -3.10495 0.00001 0.00000 0.00041 0.00041 -3.10454 D24 1.15803 0.00000 0.00000 0.00033 0.00033 1.15836 D25 1.15800 0.00001 0.00000 0.00038 0.00038 1.15838 D26 -0.98709 0.00001 0.00000 0.00049 0.00049 -0.98661 D27 -3.00730 0.00000 0.00000 0.00041 0.00041 -3.00689 D28 -3.10494 0.00001 0.00000 0.00040 0.00040 -3.10454 D29 1.03315 0.00001 0.00000 0.00050 0.00050 1.03365 D30 -0.98705 0.00000 0.00000 0.00042 0.00042 -0.98663 D31 -1.59200 0.00000 0.00000 -0.00023 -0.00023 -1.59223 D32 0.31557 0.00001 0.00000 -0.00002 -0.00002 0.31554 D33 2.87117 0.00000 0.00000 -0.00015 -0.00015 2.87102 D34 1.19497 0.00000 0.00000 -0.00004 -0.00004 1.19493 D35 3.10254 0.00002 0.00000 0.00017 0.00017 3.10271 D36 -0.62504 0.00000 0.00000 0.00004 0.00004 -0.62500 D37 1.59227 0.00000 0.00000 0.00001 0.00001 1.59228 D38 1.61233 0.00000 0.00000 0.00003 0.00003 1.61236 D39 -2.87117 0.00000 0.00000 0.00021 0.00021 -2.87096 D40 -0.31569 0.00001 0.00000 0.00018 0.00018 -0.31552 D41 -1.19470 0.00000 0.00000 -0.00019 -0.00019 -1.19488 D42 -1.17464 0.00000 0.00000 -0.00016 -0.00016 -1.17480 D43 0.62504 0.00000 0.00000 0.00002 0.00002 0.62507 D44 -3.10266 0.00000 0.00000 -0.00002 -0.00002 -3.10268 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000602 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-2.739471D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0205 -DE/DX = 0.0 ! ! R7 R(4,14) 2.4572 -DE/DX = 0.0 ! ! R8 R(4,16) 2.6318 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R10 R(6,8) 1.076 -DE/DX = 0.0 ! ! R11 R(6,11) 2.0203 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R13 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R14 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R15 R(11,12) 1.076 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0742 -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) 118.1939 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1923 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4955 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0136 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8747 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8546 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8179 -DE/DX = 0.0 ! ! A8 A(5,3,14) 96.4217 -DE/DX = 0.0 ! ! A9 A(3,4,16) 68.8216 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8689 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0131 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8508 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8175 -DE/DX = 0.0 ! ! A14 A(7,6,11) 96.4486 -DE/DX = 0.0 ! ! A15 A(8,6,11) 100.5608 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1942 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1958 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.4909 -DE/DX = 0.0 ! ! A19 A(6,11,9) 101.8537 -DE/DX = 0.0 ! ! A20 A(6,11,12) 100.5548 -DE/DX = 0.0 ! ! A21 A(6,11,13) 96.4419 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0149 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8719 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8179 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.855 -DE/DX = 0.0 ! ! A26 A(3,14,15) 96.4273 -DE/DX = 0.0 ! ! A27 A(3,14,16) 100.576 -DE/DX = 0.0 ! ! A28 A(4,14,9) 127.3307 -DE/DX = 0.0 ! ! A29 A(4,14,15) 82.2498 -DE/DX = 0.0 ! ! A30 A(9,14,15) 118.8751 -DE/DX = 0.0 ! ! A31 A(9,14,16) 119.0052 -DE/DX = 0.0 ! ! A32 A(15,14,16) 113.8202 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0832 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.5109 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 91.2327 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.7667 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 35.8056 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -68.4508 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 164.4974 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 18.0819 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -91.2185 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -35.8188 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 177.7657 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 68.4653 -DE/DX = 0.0 ! ! D13 D(1,3,4,16) 131.7611 -DE/DX = 0.0 ! ! D14 D(5,3,4,16) -80.1984 -DE/DX = 0.0 ! ! D15 D(1,3,14,9) 54.9669 -DE/DX = 0.0 ! ! D16 D(1,3,14,15) -66.3784 -DE/DX = 0.0 ! ! D17 D(1,3,14,16) 177.8695 -DE/DX = 0.0 ! ! D18 D(5,3,14,9) -66.3761 -DE/DX = 0.0 ! ! D19 D(5,3,14,15) 172.2786 -DE/DX = 0.0 ! ! D20 D(5,3,14,16) 56.5265 -DE/DX = 0.0 ! ! D21 D(3,4,14,16) 122.2588 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -54.9959 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -177.9006 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 66.3503 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 66.3484 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) -56.5563 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -172.3054 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -177.8999 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) 59.1953 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -56.5537 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -91.215 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 18.0807 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 164.5059 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 68.4669 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.7626 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -35.8121 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 91.2305 -DE/DX = 0.0 ! ! D38 D(10,9,14,4) 92.3798 -DE/DX = 0.0 ! ! D39 D(10,9,14,15) -164.506 -DE/DX = 0.0 ! ! D40 D(10,9,14,16) -18.0879 -DE/DX = 0.0 ! ! D41 D(11,9,14,3) -68.4511 -DE/DX = 0.0 ! ! D42 D(11,9,14,4) -67.3018 -DE/DX = 0.0 ! ! D43 D(11,9,14,15) 35.8124 -DE/DX = 0.0 ! ! D44 D(11,9,14,16) -177.7695 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.244446 0.621194 -0.239258 2 1 0 -2.270525 1.682392 -0.414273 3 6 0 -1.029280 0.042376 0.104817 4 1 0 -0.119523 0.581068 -0.094840 5 1 0 -0.925346 -1.024682 0.037222 6 6 0 -3.439871 -0.026478 0.046414 7 1 0 -3.479336 -1.097631 -0.024896 8 1 0 -4.368160 0.459749 -0.197774 9 6 0 -2.276480 -0.510439 2.407997 10 1 0 -2.250652 -1.571649 2.582981 11 6 0 -3.491511 0.068679 2.063786 12 1 0 -4.401446 -0.469829 2.263274 13 1 0 -3.595192 1.135766 2.131498 14 6 0 -1.080945 0.137037 2.122418 15 1 0 -1.041231 1.208173 2.193604 16 1 0 -0.152839 -0.349424 2.366775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075849 0.000000 3 C 1.389261 2.121273 0.000000 4 H 2.130203 2.437573 1.075969 0.000000 5 H 2.127292 3.056404 1.074236 1.801450 0.000000 6 C 1.389291 2.121283 2.412281 3.378428 2.705426 7 H 2.127267 3.056365 2.705405 3.756496 2.555786 8 H 2.130246 2.437581 3.378444 4.251615 3.756558 9 C 2.879162 3.574039 2.676892 3.479661 2.776793 10 H 3.574022 4.424106 3.199707 4.043096 2.921729 11 C 2.676650 3.199321 3.146559 4.036398 3.447840 12 H 3.479317 4.042541 4.036434 4.999995 4.164906 13 H 2.776650 2.921386 3.447730 4.164678 4.022636 14 C 2.676874 3.199692 2.020481 2.457178 2.392038 15 H 2.776884 2.921826 2.392124 2.545541 3.106292 16 H 3.479701 4.043154 2.457256 2.631819 2.545498 6 7 8 9 10 6 C 0.000000 7 H 1.074250 0.000000 8 H 1.075995 1.801480 0.000000 9 C 2.676709 2.776801 3.479430 0.000000 10 H 3.199370 2.921537 4.042650 1.075850 0.000000 11 C 2.020275 2.392283 2.456848 1.389302 2.121313 12 H 2.456757 2.545612 2.630965 2.130276 2.437650 13 H 2.392178 3.106690 2.545582 2.127309 3.056422 14 C 3.146596 3.447846 4.036486 1.389275 2.121307 15 H 3.447936 4.022788 4.165006 2.127306 3.056423 16 H 4.036453 4.164791 5.000060 2.130135 2.437499 11 12 13 14 15 11 C 0.000000 12 H 1.075996 0.000000 13 H 1.074248 1.801484 0.000000 14 C 2.412248 3.378440 2.705361 0.000000 15 H 2.705396 3.756539 2.555741 1.074233 0.000000 16 H 3.378364 4.251573 3.756452 1.075980 1.801481 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 -1.412536 -0.000450 -0.277659 2 1 0 -1.804355 -0.000463 -1.279622 3 6 0 -0.976664 -1.206497 0.256675 4 1 0 -1.300035 -2.126210 -0.198593 5 1 0 -0.822229 -1.278316 1.317324 6 6 0 -0.977357 1.205784 0.256894 7 1 0 -0.823198 1.277470 1.317605 8 1 0 -1.301262 2.125405 -0.198241 9 6 0 1.412560 0.000531 0.277686 10 1 0 1.804356 0.000796 1.279658 11 6 0 0.976491 1.206438 -0.256908 12 1 0 1.299662 2.126328 0.198208 13 1 0 0.822161 1.278000 -1.317601 14 6 0 0.977511 -1.205810 -0.256691 15 1 0 0.823231 -1.277740 -1.317351 16 1 0 1.301634 -2.125245 0.198631 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908917 4.0337469 2.4717461 ********************************************************************** 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 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10055 -1.03225 -0.95523 -0.87201 Alpha occ. eigenvalues -- -0.76461 -0.74766 -0.65471 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57221 -0.52887 -0.50794 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47902 -0.33711 -0.28105 Alpha virt. eigenvalues -- 0.14413 0.20679 0.28003 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33095 0.34109 0.37757 0.38021 Alpha virt. eigenvalues -- 0.38456 0.38825 0.41867 0.53028 0.53981 Alpha virt. eigenvalues -- 0.57310 0.57353 0.88002 0.88844 0.89369 Alpha virt. eigenvalues -- 0.93602 0.97946 0.98263 1.06956 1.07132 Alpha virt. eigenvalues -- 1.07492 1.09162 1.12129 1.14696 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28948 1.29574 1.31545 1.33178 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40630 1.41958 1.43379 Alpha virt. eigenvalues -- 1.45977 1.48861 1.61262 1.62740 1.67684 Alpha virt. eigenvalues -- 1.77717 1.95845 2.00057 2.28242 2.30815 Alpha virt. eigenvalues -- 2.75431 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303736 0.407686 0.438515 -0.044474 -0.049731 0.438393 2 H 0.407686 0.468726 -0.042372 -0.002377 0.002274 -0.042374 3 C 0.438515 -0.042372 5.373154 0.387647 0.397087 -0.112875 4 H -0.044474 -0.002377 0.387647 0.471745 -0.024078 0.003386 5 H -0.049731 0.002274 0.397087 -0.024078 0.474395 0.000555 6 C 0.438393 -0.042374 -0.112875 0.003386 0.000555 5.373228 7 H -0.049735 0.002274 0.000554 -0.000042 0.001856 0.397081 8 H -0.044468 -0.002377 0.003386 -0.000062 -0.000042 0.387637 9 C -0.052638 0.000010 -0.055795 0.001083 -0.006390 -0.055824 10 H 0.000010 0.000004 0.000216 -0.000016 0.000398 0.000216 11 C -0.055832 0.000217 -0.018456 0.000187 0.000461 0.093374 12 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010569 13 H -0.006390 0.000398 0.000461 -0.000011 -0.000005 -0.021011 14 C -0.055794 0.000216 0.093243 -0.010546 -0.021014 -0.018455 15 H -0.006389 0.000398 -0.021010 -0.000564 0.000960 0.000461 16 H 0.001083 -0.000016 -0.010545 -0.000292 -0.000564 0.000187 7 8 9 10 11 12 1 C -0.049735 -0.044468 -0.052638 0.000010 -0.055832 0.001084 2 H 0.002274 -0.002377 0.000010 0.000004 0.000217 -0.000016 3 C 0.000554 0.003386 -0.055795 0.000216 -0.018456 0.000187 4 H -0.000042 -0.000062 0.001083 -0.000016 0.000187 0.000000 5 H 0.001856 -0.000042 -0.006390 0.000398 0.000461 -0.000011 6 C 0.397081 0.387637 -0.055824 0.000216 0.093374 -0.010569 7 H 0.474402 -0.024075 -0.006388 0.000398 -0.021005 -0.000563 8 H -0.024075 0.471751 0.001084 -0.000016 -0.010566 -0.000293 9 C -0.006388 0.001084 5.303735 0.407688 0.438399 -0.044463 10 H 0.000398 -0.000016 0.407688 0.468714 -0.042370 -0.002376 11 C -0.021005 -0.010566 0.438399 -0.042370 5.373222 0.387634 12 H -0.000563 -0.000293 -0.044463 -0.002376 0.387634 0.471748 13 H 0.000959 -0.000563 -0.049728 0.002274 0.397082 -0.024074 14 C 0.000460 0.000187 0.438508 -0.042368 -0.112891 0.003386 15 H -0.000005 -0.000011 -0.049726 0.002274 0.000554 -0.000042 16 H -0.000011 0.000000 -0.044486 -0.002378 0.003387 -0.000062 13 14 15 16 1 C -0.006390 -0.055794 -0.006389 0.001083 2 H 0.000398 0.000216 0.000398 -0.000016 3 C 0.000461 0.093243 -0.021010 -0.010545 4 H -0.000011 -0.010546 -0.000564 -0.000292 5 H -0.000005 -0.021014 0.000960 -0.000564 6 C -0.021011 -0.018455 0.000461 0.000187 7 H 0.000959 0.000460 -0.000005 -0.000011 8 H -0.000563 0.000187 -0.000011 0.000000 9 C -0.049728 0.438508 -0.049726 -0.044486 10 H 0.002274 -0.042368 0.002274 -0.002378 11 C 0.397082 -0.112891 0.000554 0.003387 12 H -0.024074 0.003386 -0.000042 -0.000062 13 H 0.474395 0.000554 0.001855 -0.000042 14 C 0.000554 5.373171 0.397087 0.387646 15 H 0.001855 0.397087 0.474384 -0.024076 16 H -0.000042 0.387646 -0.024076 0.471765 Mulliken charges: 1 1 C -0.225055 2 H 0.207330 3 C -0.433396 4 H 0.218414 5 H 0.223849 6 C -0.433411 7 H 0.223839 8 H 0.218427 9 C -0.225069 10 H 0.207332 11 C -0.433398 12 H 0.218430 13 H 0.223844 14 C -0.433391 15 H 0.223851 16 H 0.218403 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017724 3 C 0.008867 6 C 0.008856 9 C -0.017736 11 C 0.008876 14 C 0.008862 Electronic spatial extent (au): = 569.8709 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3764 YY= -35.6417 ZZ= -36.8766 XY= -0.0035 XZ= 2.0261 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4115 YY= 3.3232 ZZ= 2.0883 XY= -0.0035 XZ= 2.0261 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0006 YYY= 0.0019 ZZZ= 0.0000 XYY= -0.0005 XXY= -0.0008 XXZ= 0.0002 XZZ= 0.0002 YZZ= -0.0002 YYZ= 0.0000 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6410 YYYY= -308.1954 ZZZZ= -86.4991 XXXY= -0.0239 XXXZ= 13.2393 YYYX= -0.0068 YYYZ= 0.0043 ZZZX= 2.6570 ZZZY= 0.0013 XXYY= -111.4822 XXZZ= -73.4632 YYZZ= -68.8255 XXYZ= 0.0021 YYXZ= 4.0257 ZZXY= -0.0016 N-N= 2.317618249588D+02 E-N=-1.001864396595D+03 KE= 2.312267460223D+02 1|1| IMPERIAL COLLEGE-CHWS-277|FTS|RHF|3-21G|C6H10|MM5713|19-Jan-2016| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral= grid=ultrafine||Title Card Required||0,1|C,-2.2444458313,0.6211939937, -0.239257843|H,-2.2705251438,1.6823921773,-0.4142731889|C,-1.029279969 3,0.0423755535,0.1048169181|H,-0.11952316,0.5810676585,-0.0948397623|H ,-0.9253463173,-1.0246822268,0.037221713|C,-3.4398711918,-0.0264779082 ,0.0464135971|H,-3.4793361666,-1.0976312686,-0.0248955776|H,-4.3681600 695,0.4597492651,-0.1977736921|C,-2.2764799539,-0.5104393154,2.4079966 29|H,-2.2506523835,-1.5716489379,2.5829812516|C,-3.4915110932,0.068678 7399,2.0637859172|H,-4.4014464192,-0.4698288898,2.2632736984|H,-3.5951 916163,1.1357657016,2.1314984677|C,-1.0809446912,0.1370367635,2.122417 7582|H,-1.0412313573,1.208172669,2.1936035436|H,-0.152839066,-0.349423 5953,2.36677461||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193225|RM SD=6.121e-009|RMSF=1.559e-005|Dipole=-0.0001564,0.0000095,-0.00003|Qua drupole=2.4658879,1.9249924,-4.3908803,0.0212571,0.1736019,-0.2379982| PG=C01 [X(C6H10)]||@ JUST WHEN YOU THINK YOU'VE GOT THE WORLD ON A STRING, YOU FIND OUT IT'S YOUR LEASH. Job cpu time: 0 days 0 hours 1 minutes 4.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 19 12:39:49 2016. 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_b.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.2444458313,0.6211939937,-0.239257843 H,0,-2.2705251438,1.6823921773,-0.4142731889 C,0,-1.0292799693,0.0423755535,0.1048169181 H,0,-0.11952316,0.5810676585,-0.0948397623 H,0,-0.9253463173,-1.0246822268,0.037221713 C,0,-3.4398711918,-0.0264779082,0.0464135971 H,0,-3.4793361666,-1.0976312686,-0.0248955776 H,0,-4.3681600695,0.4597492651,-0.1977736921 C,0,-2.2764799539,-0.5104393154,2.407996629 H,0,-2.2506523835,-1.5716489379,2.5829812516 C,0,-3.4915110932,0.0686787399,2.0637859172 H,0,-4.4014464192,-0.4698288898,2.2632736984 H,0,-3.5951916163,1.1357657016,2.1314984677 C,0,-1.0809446912,0.1370367635,2.1224177582 H,0,-1.0412313573,1.208172669,2.1936035436 H,0,-0.152839066,-0.3494235953,2.36677461 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.0205 calculate D2E/DX2 analytically ! ! R7 R(4,14) 2.4572 calculate D2E/DX2 analytically ! ! R8 R(4,16) 2.6318 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R11 R(6,11) 2.0203 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0742 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) 118.1939 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1923 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.4955 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0136 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8747 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 101.8546 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8179 calculate D2E/DX2 analytically ! ! A8 A(5,3,14) 96.4217 calculate D2E/DX2 analytically ! ! A9 A(3,4,16) 68.8216 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.8689 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 119.0131 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 101.8508 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8175 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 96.4486 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 100.5608 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1942 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1958 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.4909 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 101.8537 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 100.5548 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 96.4419 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 119.0149 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.8719 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8179 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 101.855 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 96.4273 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 100.576 calculate D2E/DX2 analytically ! ! A28 A(4,14,9) 127.3307 calculate D2E/DX2 analytically ! ! A29 A(4,14,15) 82.2498 calculate D2E/DX2 analytically ! ! A30 A(9,14,15) 118.8751 calculate D2E/DX2 analytically ! ! A31 A(9,14,16) 119.0052 calculate D2E/DX2 analytically ! ! A32 A(15,14,16) 113.8202 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.0832 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.5109 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 91.2327 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -177.7667 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 35.8056 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) -68.4508 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 164.4974 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 18.0819 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -91.2185 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -35.8188 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 177.7657 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) 68.4653 calculate D2E/DX2 analytically ! ! D13 D(1,3,4,16) 131.7611 calculate D2E/DX2 analytically ! ! D14 D(5,3,4,16) -80.1984 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,9) 54.9669 calculate D2E/DX2 analytically ! ! D16 D(1,3,14,15) -66.3784 calculate D2E/DX2 analytically ! ! D17 D(1,3,14,16) 177.8695 calculate D2E/DX2 analytically ! ! D18 D(5,3,14,9) -66.3761 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,15) 172.2786 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,16) 56.5265 calculate D2E/DX2 analytically ! ! D21 D(3,4,14,16) 122.2588 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) -54.9959 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) -177.9006 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) 66.3503 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) 66.3484 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) -56.5563 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) -172.3054 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) -177.8999 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) 59.1953 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) -56.5537 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) -91.215 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 18.0807 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 164.5059 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) 68.4669 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 177.7626 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -35.8121 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) 91.2305 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,4) 92.3798 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,15) -164.506 calculate D2E/DX2 analytically ! ! D40 D(10,9,14,16) -18.0879 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,3) -68.4511 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,4) -67.3018 calculate D2E/DX2 analytically ! ! D43 D(11,9,14,15) 35.8124 calculate D2E/DX2 analytically ! ! D44 D(11,9,14,16) -177.7695 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 -2.244446 0.621194 -0.239258 2 1 0 -2.270525 1.682392 -0.414273 3 6 0 -1.029280 0.042376 0.104817 4 1 0 -0.119523 0.581068 -0.094840 5 1 0 -0.925346 -1.024682 0.037222 6 6 0 -3.439871 -0.026478 0.046414 7 1 0 -3.479336 -1.097631 -0.024896 8 1 0 -4.368160 0.459749 -0.197774 9 6 0 -2.276480 -0.510439 2.407997 10 1 0 -2.250652 -1.571649 2.582981 11 6 0 -3.491511 0.068679 2.063786 12 1 0 -4.401446 -0.469829 2.263274 13 1 0 -3.595192 1.135766 2.131498 14 6 0 -1.080945 0.137037 2.122418 15 1 0 -1.041231 1.208173 2.193604 16 1 0 -0.152839 -0.349424 2.366775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075849 0.000000 3 C 1.389261 2.121273 0.000000 4 H 2.130203 2.437573 1.075969 0.000000 5 H 2.127292 3.056404 1.074236 1.801450 0.000000 6 C 1.389291 2.121283 2.412281 3.378428 2.705426 7 H 2.127267 3.056365 2.705405 3.756496 2.555786 8 H 2.130246 2.437581 3.378444 4.251615 3.756558 9 C 2.879162 3.574039 2.676892 3.479661 2.776793 10 H 3.574022 4.424106 3.199707 4.043096 2.921729 11 C 2.676650 3.199321 3.146559 4.036398 3.447840 12 H 3.479317 4.042541 4.036434 4.999995 4.164906 13 H 2.776650 2.921386 3.447730 4.164678 4.022636 14 C 2.676874 3.199692 2.020481 2.457178 2.392038 15 H 2.776884 2.921826 2.392124 2.545541 3.106292 16 H 3.479701 4.043154 2.457256 2.631819 2.545498 6 7 8 9 10 6 C 0.000000 7 H 1.074250 0.000000 8 H 1.075995 1.801480 0.000000 9 C 2.676709 2.776801 3.479430 0.000000 10 H 3.199370 2.921537 4.042650 1.075850 0.000000 11 C 2.020275 2.392283 2.456848 1.389302 2.121313 12 H 2.456757 2.545612 2.630965 2.130276 2.437650 13 H 2.392178 3.106690 2.545582 2.127309 3.056422 14 C 3.146596 3.447846 4.036486 1.389275 2.121307 15 H 3.447936 4.022788 4.165006 2.127306 3.056423 16 H 4.036453 4.164791 5.000060 2.130135 2.437499 11 12 13 14 15 11 C 0.000000 12 H 1.075996 0.000000 13 H 1.074248 1.801484 0.000000 14 C 2.412248 3.378440 2.705361 0.000000 15 H 2.705396 3.756539 2.555741 1.074233 0.000000 16 H 3.378364 4.251573 3.756452 1.075980 1.801481 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 -1.412536 -0.000450 -0.277659 2 1 0 -1.804355 -0.000463 -1.279622 3 6 0 -0.976664 -1.206497 0.256675 4 1 0 -1.300035 -2.126210 -0.198593 5 1 0 -0.822229 -1.278316 1.317324 6 6 0 -0.977357 1.205784 0.256894 7 1 0 -0.823198 1.277470 1.317605 8 1 0 -1.301262 2.125405 -0.198241 9 6 0 1.412560 0.000531 0.277686 10 1 0 1.804356 0.000796 1.279658 11 6 0 0.976491 1.206438 -0.256908 12 1 0 1.299662 2.126328 0.198208 13 1 0 0.822161 1.278000 -1.317601 14 6 0 0.977511 -1.205810 -0.256691 15 1 0 0.823231 -1.277740 -1.317351 16 1 0 1.301634 -2.125245 0.198631 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908917 4.0337469 2.4717461 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 231.7618249588 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_b.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) = -231.619322451 A.U. after 1 cycles NFock= 1 Conv=0.14D-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= 5.13D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.72D-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= 4.69D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.97D-10 5.75D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 8.07D-11 2.84D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.50D-12 5.24D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.93D-14 8.37D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-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= 6.97D-02 1.25D-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= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.88D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 302 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 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10055 -1.03225 -0.95523 -0.87201 Alpha occ. eigenvalues -- -0.76461 -0.74766 -0.65471 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57221 -0.52887 -0.50794 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47902 -0.33711 -0.28105 Alpha virt. eigenvalues -- 0.14413 0.20679 0.28003 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33095 0.34109 0.37757 0.38021 Alpha virt. eigenvalues -- 0.38456 0.38825 0.41867 0.53028 0.53981 Alpha virt. eigenvalues -- 0.57310 0.57353 0.88002 0.88844 0.89369 Alpha virt. eigenvalues -- 0.93602 0.97946 0.98263 1.06956 1.07132 Alpha virt. eigenvalues -- 1.07492 1.09162 1.12129 1.14696 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28948 1.29574 1.31545 1.33178 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40630 1.41958 1.43379 Alpha virt. eigenvalues -- 1.45977 1.48861 1.61262 1.62740 1.67684 Alpha virt. eigenvalues -- 1.77717 1.95845 2.00057 2.28242 2.30815 Alpha virt. eigenvalues -- 2.75431 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303736 0.407686 0.438515 -0.044474 -0.049731 0.438393 2 H 0.407686 0.468726 -0.042372 -0.002377 0.002274 -0.042374 3 C 0.438515 -0.042372 5.373154 0.387647 0.397087 -0.112875 4 H -0.044474 -0.002377 0.387647 0.471745 -0.024078 0.003386 5 H -0.049731 0.002274 0.397087 -0.024078 0.474395 0.000555 6 C 0.438393 -0.042374 -0.112875 0.003386 0.000555 5.373228 7 H -0.049735 0.002274 0.000554 -0.000042 0.001856 0.397081 8 H -0.044468 -0.002377 0.003386 -0.000062 -0.000042 0.387637 9 C -0.052638 0.000010 -0.055795 0.001083 -0.006390 -0.055824 10 H 0.000010 0.000004 0.000216 -0.000016 0.000398 0.000216 11 C -0.055832 0.000217 -0.018456 0.000187 0.000461 0.093374 12 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010569 13 H -0.006390 0.000398 0.000461 -0.000011 -0.000005 -0.021011 14 C -0.055794 0.000216 0.093243 -0.010546 -0.021014 -0.018455 15 H -0.006389 0.000398 -0.021010 -0.000564 0.000960 0.000461 16 H 0.001083 -0.000016 -0.010545 -0.000292 -0.000564 0.000187 7 8 9 10 11 12 1 C -0.049735 -0.044468 -0.052638 0.000010 -0.055832 0.001084 2 H 0.002274 -0.002377 0.000010 0.000004 0.000217 -0.000016 3 C 0.000554 0.003386 -0.055795 0.000216 -0.018456 0.000187 4 H -0.000042 -0.000062 0.001083 -0.000016 0.000187 0.000000 5 H 0.001856 -0.000042 -0.006390 0.000398 0.000461 -0.000011 6 C 0.397081 0.387637 -0.055824 0.000216 0.093374 -0.010569 7 H 0.474402 -0.024075 -0.006388 0.000398 -0.021005 -0.000563 8 H -0.024075 0.471751 0.001084 -0.000016 -0.010566 -0.000293 9 C -0.006388 0.001084 5.303735 0.407688 0.438399 -0.044463 10 H 0.000398 -0.000016 0.407688 0.468714 -0.042370 -0.002376 11 C -0.021005 -0.010566 0.438399 -0.042370 5.373222 0.387634 12 H -0.000563 -0.000293 -0.044463 -0.002376 0.387634 0.471748 13 H 0.000959 -0.000563 -0.049728 0.002274 0.397082 -0.024074 14 C 0.000460 0.000187 0.438508 -0.042368 -0.112891 0.003386 15 H -0.000005 -0.000011 -0.049726 0.002274 0.000554 -0.000042 16 H -0.000011 0.000000 -0.044486 -0.002378 0.003387 -0.000062 13 14 15 16 1 C -0.006390 -0.055794 -0.006389 0.001083 2 H 0.000398 0.000216 0.000398 -0.000016 3 C 0.000461 0.093243 -0.021010 -0.010545 4 H -0.000011 -0.010546 -0.000564 -0.000292 5 H -0.000005 -0.021014 0.000960 -0.000564 6 C -0.021011 -0.018455 0.000461 0.000187 7 H 0.000959 0.000460 -0.000005 -0.000011 8 H -0.000563 0.000187 -0.000011 0.000000 9 C -0.049728 0.438508 -0.049726 -0.044486 10 H 0.002274 -0.042368 0.002274 -0.002378 11 C 0.397082 -0.112891 0.000554 0.003387 12 H -0.024074 0.003386 -0.000042 -0.000062 13 H 0.474395 0.000554 0.001855 -0.000042 14 C 0.000554 5.373171 0.397087 0.387646 15 H 0.001855 0.397087 0.474384 -0.024076 16 H -0.000042 0.387646 -0.024076 0.471765 Mulliken charges: 1 1 C -0.225055 2 H 0.207330 3 C -0.433396 4 H 0.218414 5 H 0.223849 6 C -0.433411 7 H 0.223839 8 H 0.218427 9 C -0.225069 10 H 0.207332 11 C -0.433398 12 H 0.218430 13 H 0.223844 14 C -0.433391 15 H 0.223851 16 H 0.218403 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017725 3 C 0.008867 6 C 0.008856 9 C -0.017736 11 C 0.008876 14 C 0.008862 APT charges: 1 1 C -0.212433 2 H 0.027465 3 C 0.084122 4 H 0.018044 5 H -0.009706 6 C 0.084200 7 H -0.009731 8 H 0.018022 9 C -0.212469 10 H 0.027477 11 C 0.084194 12 H 0.018028 13 H -0.009722 14 C 0.084199 15 H -0.009709 16 H 0.018019 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.184968 3 C 0.092461 6 C 0.092490 9 C -0.184991 11 C 0.092500 14 C 0.092509 Electronic spatial extent (au): = 569.8709 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3764 YY= -35.6417 ZZ= -36.8766 XY= -0.0035 XZ= 2.0261 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4115 YY= 3.3232 ZZ= 2.0883 XY= -0.0035 XZ= 2.0261 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0006 YYY= 0.0019 ZZZ= 0.0000 XYY= -0.0005 XXY= -0.0008 XXZ= 0.0002 XZZ= 0.0002 YZZ= -0.0002 YYZ= 0.0000 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6410 YYYY= -308.1954 ZZZZ= -86.4991 XXXY= -0.0239 XXXZ= 13.2393 YYYX= -0.0068 YYYZ= 0.0043 ZZZX= 2.6570 ZZZY= 0.0013 XXYY= -111.4822 XXZZ= -73.4632 YYZZ= -68.8255 XXYZ= 0.0021 YYXZ= 4.0257 ZZXY= -0.0016 N-N= 2.317618249588D+02 E-N=-1.001864396679D+03 KE= 2.312267460551D+02 Exact polarizability: 64.163 -0.004 70.937 5.804 0.002 49.763 Approx polarizability: 63.873 -0.003 69.187 7.401 0.002 45.877 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9341 -2.0470 -0.0004 -0.0003 0.0003 1.4072 Low frequencies --- 2.2999 209.5400 396.0371 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0476428 2.5566080 0.4528273 Diagonal vibrational hyperpolarizability: -0.0034004 0.0321441 -0.0012096 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9341 209.5400 396.0371 Red. masses -- 9.8853 2.2189 6.7650 Frc consts -- 3.8965 0.0574 0.6252 IR Inten -- 5.8664 1.5751 0.0000 Raman Activ -- 0.0001 0.0000 16.8996 Depolar (P) -- 0.2834 0.5948 0.3841 Depolar (U) -- 0.4416 0.7459 0.5551 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 2 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 3 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 4 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 5 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 6 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 7 1 0.20 -0.05 -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 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 10 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 11 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 12 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.24 -0.01 0.02 13 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 14 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 15 1 0.20 -0.05 -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 -- 419.2239 422.0860 497.1138 Red. masses -- 4.3760 1.9980 1.8038 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0000 6.3544 0.0000 Raman Activ -- 17.2163 0.0001 3.8775 Depolar (P) -- 0.7500 0.7399 0.5423 Depolar (U) -- 0.8571 0.8505 0.7033 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 3 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 4 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 5 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 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 -0.02 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 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 11 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 12 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 13 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 14 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 0.26 -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 -- 528.1158 574.8331 876.2082 Red. masses -- 1.5775 2.6377 1.6031 Frc consts -- 0.2592 0.5135 0.7252 IR Inten -- 1.2907 0.0000 171.8719 Raman Activ -- 0.0000 36.2286 0.0000 Depolar (P) -- 0.7276 0.7495 0.7138 Depolar (U) -- 0.8423 0.8568 0.8330 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.05 0.22 0.00 0.02 0.15 0.00 -0.02 2 1 -0.36 0.00 0.06 0.58 0.00 -0.13 -0.33 0.00 0.18 3 6 0.05 0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 4 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 -0.36 0.03 0.11 5 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 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 0.11 9 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 10 1 -0.36 0.00 0.06 -0.58 0.00 0.13 -0.33 0.00 0.18 11 6 0.05 0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 12 1 0.00 -0.03 0.24 0.06 -0.01 0.02 -0.36 0.03 0.11 13 1 0.19 0.27 -0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 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 -- 876.6848 905.2532 909.6552 Red. masses -- 1.3912 1.1816 1.1448 Frc consts -- 0.6300 0.5705 0.5581 IR Inten -- 0.0003 30.1932 0.0009 Raman Activ -- 9.7512 0.0000 0.7412 Depolar (P) -- 0.7221 0.4463 0.7500 Depolar (U) -- 0.8386 0.6172 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 2 1 0.42 0.00 -0.16 0.00 0.11 0.00 0.00 0.06 0.00 3 6 0.01 0.04 0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 4 1 0.31 0.02 -0.16 -0.42 0.02 0.17 -0.21 -0.11 0.25 5 1 -0.14 -0.06 0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 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 0.20 0.07 8 1 0.31 -0.02 -0.16 0.42 0.02 -0.17 0.21 -0.11 -0.26 9 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 10 1 -0.42 0.00 0.16 0.00 0.11 0.00 0.00 -0.06 0.00 11 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 12 1 -0.31 -0.02 0.16 -0.42 0.02 0.17 0.21 0.11 -0.26 13 1 0.14 0.06 -0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 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 -0.20 -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 -- 1019.1539 1087.1349 1097.1225 Red. masses -- 1.2973 1.9468 1.2733 Frc consts -- 0.7939 1.3556 0.9030 IR Inten -- 3.4754 0.0000 38.3857 Raman Activ -- 0.0000 36.4458 0.0000 Depolar (P) -- 0.3625 0.1282 0.7396 Depolar (U) -- 0.5322 0.2273 0.8503 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 -0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 3 6 0.00 0.01 0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 4 1 0.01 0.15 -0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 5 1 -0.24 -0.29 0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 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 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 -0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 11 6 0.00 0.01 0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 12 1 0.01 0.15 -0.23 0.14 0.22 -0.28 -0.11 -0.14 0.20 13 1 -0.24 -0.29 0.10 0.02 -0.09 -0.01 0.24 0.08 -0.05 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 -0.01 0.15 0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 16 17 18 A A A Frequencies -- 1107.4261 1135.3298 1137.3527 Red. masses -- 1.0524 1.7027 1.0262 Frc consts -- 0.7604 1.2931 0.7821 IR Inten -- 0.0000 4.2916 2.7760 Raman Activ -- 3.5617 0.0000 0.0000 Depolar (P) -- 0.7500 0.7259 0.7390 Depolar (U) -- 0.8571 0.8412 0.8499 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 2 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 3 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 -0.01 -0.01 0.01 4 1 0.26 -0.16 0.10 -0.31 0.27 -0.09 0.24 -0.12 0.06 5 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 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 -0.26 -0.09 -0.24 -0.12 -0.06 9 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 10 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 11 6 0.01 0.01 0.03 0.02 0.11 -0.02 -0.01 -0.01 0.01 12 1 -0.26 0.16 -0.10 -0.31 0.26 -0.10 0.24 -0.12 0.06 13 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 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 -0.31 -0.26 -0.09 -0.24 -0.12 -0.06 19 20 21 A A A Frequencies -- 1164.9384 1222.0098 1247.3913 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0053 1.0302 1.1304 IR Inten -- 0.0000 0.0000 0.0001 Raman Activ -- 20.9802 12.6156 7.7098 Depolar (P) -- 0.6647 0.0864 0.7500 Depolar (U) -- 0.7986 0.1590 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 2 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 3 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 4 1 -0.40 0.20 0.00 0.04 -0.02 0.01 0.34 -0.06 -0.09 5 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 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 0.04 0.02 0.01 -0.34 -0.06 0.09 9 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 10 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 11 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 12 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 13 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 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 0.06 -0.09 22 23 24 A A A Frequencies -- 1267.1859 1367.7797 1391.5438 Red. masses -- 1.3422 1.4595 1.8720 Frc consts -- 1.2698 1.6087 2.1357 IR Inten -- 6.2129 2.9351 0.0000 Raman Activ -- 0.0001 0.0000 23.8937 Depolar (P) -- 0.7488 0.6108 0.2108 Depolar (U) -- 0.8563 0.7583 0.3482 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 4 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 5 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 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 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 12 1 0.23 0.03 -0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 13 1 0.40 -0.08 -0.07 0.19 -0.19 0.02 0.19 -0.39 0.03 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 -0.06 -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 -- 1411.8064 1414.4063 1575.1749 Red. masses -- 1.3656 1.9621 1.4008 Frc consts -- 1.6037 2.3127 2.0478 IR Inten -- 0.0000 1.1711 4.9058 Raman Activ -- 26.1120 0.0001 0.0000 Depolar (P) -- 0.7500 0.7130 0.3681 Depolar (U) -- 0.8571 0.8324 0.5382 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 3 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 4 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 5 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 6 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 7 1 0.07 0.20 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 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 11 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 12 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 13 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 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 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.9263 1677.6860 1679.4512 Red. masses -- 1.2443 1.4320 1.2231 Frc consts -- 1.8907 2.3747 2.0326 IR Inten -- 0.0000 0.1992 11.5333 Raman Activ -- 18.3089 0.0000 0.0002 Depolar (P) -- 0.7500 0.2606 0.7464 Depolar (U) -- 0.8571 0.4135 0.8548 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 3 6 0.00 0.00 0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 4 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 -0.07 0.15 -0.32 5 1 0.08 0.26 0.02 0.11 0.34 0.03 0.07 0.33 0.05 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 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 11 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 12 1 0.07 -0.19 0.29 0.01 0.08 -0.29 -0.07 0.15 -0.32 13 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 0.07 0.33 0.05 14 6 0.00 0.00 0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 15 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 0.07 -0.33 0.05 16 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.32 31 32 33 A A A Frequencies -- 1680.6905 1731.9380 3299.2239 Red. masses -- 1.2185 2.5155 1.0604 Frc consts -- 2.0279 4.4457 6.8005 IR Inten -- 0.0001 0.0000 18.5493 Raman Activ -- 18.7513 3.3265 1.2417 Depolar (P) -- 0.7470 0.7500 0.7491 Depolar (U) -- 0.8552 0.8571 0.8566 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 2 1 0.02 0.00 0.03 0.00 0.34 0.00 0.10 0.00 0.26 3 6 -0.01 0.06 -0.03 -0.02 0.11 -0.03 0.00 0.02 -0.01 4 1 0.06 -0.15 0.33 0.03 -0.02 0.22 -0.09 -0.26 -0.14 5 1 -0.07 -0.32 -0.05 -0.04 -0.32 -0.06 0.04 -0.01 0.20 6 6 -0.01 -0.06 -0.03 0.02 0.11 0.03 0.01 -0.03 -0.01 7 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 0.05 0.01 0.30 8 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 -0.12 0.37 -0.19 9 6 -0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 10 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 0.10 0.00 0.26 11 6 0.01 -0.06 0.03 0.02 -0.11 0.03 0.01 0.03 -0.01 12 1 -0.06 0.15 -0.33 -0.03 0.02 -0.22 -0.12 -0.37 -0.19 13 1 0.07 0.32 0.05 0.04 0.32 0.06 0.05 -0.01 0.30 14 6 0.01 0.06 0.03 -0.02 -0.11 -0.03 0.00 -0.02 -0.01 15 1 0.07 -0.32 0.05 -0.04 0.32 -0.06 0.04 0.01 0.20 16 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 -0.09 0.27 -0.14 34 35 36 A A A Frequencies -- 3299.7305 3304.0313 3306.0825 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7930 6.8396 6.8075 IR Inten -- 0.4824 0.0516 42.0783 Raman Activ -- 47.3885 148.7499 0.1583 Depolar (P) -- 0.7500 0.2690 0.3498 Depolar (U) -- 0.8571 0.4239 0.5183 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.02 0.00 0.04 0.14 0.00 0.36 -0.01 0.00 -0.01 3 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 4 1 -0.12 -0.37 -0.19 -0.10 -0.28 -0.15 0.11 0.32 0.17 5 1 0.06 -0.02 0.36 0.04 -0.01 0.22 -0.06 0.02 -0.34 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 -0.28 0.04 0.01 0.24 0.05 0.01 0.33 8 1 0.09 -0.27 0.14 -0.11 0.30 -0.16 -0.11 0.30 -0.16 9 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.02 0.00 0.04 -0.14 0.00 -0.36 0.01 0.00 0.01 11 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 12 1 0.09 0.27 0.14 0.11 0.30 0.16 0.10 0.30 0.16 13 1 -0.05 0.01 -0.28 -0.04 0.01 -0.24 -0.05 0.01 -0.33 14 6 0.00 -0.04 -0.02 0.00 0.03 0.01 0.00 -0.03 -0.02 15 1 0.06 0.02 0.36 -0.04 -0.01 -0.22 0.06 0.02 0.34 16 1 -0.13 0.37 -0.19 0.10 -0.28 0.15 -0.11 0.32 -0.17 37 38 39 A A A Frequencies -- 3316.8978 3319.4788 3372.5192 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0508 7.0350 7.4694 IR Inten -- 26.5625 0.0005 6.2656 Raman Activ -- 0.0008 320.1283 0.0275 Depolar (P) -- 0.2219 0.1414 0.6464 Depolar (U) -- 0.3632 0.2478 0.7852 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 2 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 4 1 0.02 0.08 0.04 0.04 0.12 0.06 0.10 0.29 0.14 5 1 -0.04 0.01 -0.22 -0.04 0.02 -0.26 0.06 -0.03 0.35 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 -0.01 -0.26 -0.06 -0.03 -0.36 8 1 0.02 -0.07 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 9 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 10 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 12 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 0.10 0.30 0.14 13 1 -0.04 0.01 -0.21 0.04 -0.01 0.26 0.06 -0.03 0.37 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 -0.21 0.04 0.02 0.26 -0.06 -0.03 -0.36 16 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 40 41 42 A A A Frequencies -- 3378.1527 3378.5035 3383.0247 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4940 7.4889 7.4996 IR Inten -- 0.0015 0.0159 43.2555 Raman Activ -- 124.8808 93.2004 0.0347 Depolar (P) -- 0.6430 0.7500 0.7474 Depolar (U) -- 0.7827 0.8571 0.8555 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 3 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 4 1 0.09 0.28 0.14 -0.09 -0.28 -0.13 -0.09 -0.28 -0.13 5 1 0.06 -0.03 0.35 -0.06 0.03 -0.37 -0.06 0.03 -0.37 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 0.35 0.06 0.03 0.37 -0.06 -0.03 -0.36 8 1 0.10 -0.28 0.14 0.09 -0.28 0.13 -0.09 0.26 -0.13 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.16 0.00 0.00 0.01 -0.06 0.00 -0.16 11 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 12 1 -0.09 -0.28 -0.13 0.10 0.29 0.14 -0.09 -0.26 -0.13 13 1 -0.06 0.03 -0.34 0.06 -0.03 0.39 -0.06 0.03 -0.36 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 -0.36 -0.05 -0.03 -0.36 -0.06 -0.03 -0.37 16 1 -0.10 0.29 -0.14 -0.09 0.27 -0.13 -0.09 0.27 -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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 -- 393.11344 447.41062 730.14830 X 0.99990 -0.00025 0.01382 Y 0.00025 1.00000 0.00000 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22033 0.19359 0.11862 Rotational constants (GHZ): 4.59089 4.03375 2.47175 1 imaginary frequencies ignored. Zero-point vibrational energy 400712.2 (Joules/Mol) 95.77251 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.48 569.81 603.17 607.29 715.23 (Kelvin) 759.84 827.06 1260.67 1261.35 1302.46 1308.79 1466.33 1564.14 1578.51 1593.34 1633.48 1636.39 1676.08 1758.20 1794.72 1823.20 1967.93 2002.12 2031.27 2035.01 2266.32 2310.57 2413.81 2416.35 2418.14 2491.87 4746.84 4747.57 4753.76 4756.71 4772.27 4775.98 4852.30 4860.40 4860.91 4867.41 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158927 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466699 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495205 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.848 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.886 7.778 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 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 0.812921D-57 -57.089952 -131.454472 Total V=0 0.129330D+14 13.111700 30.190806 Vib (Bot) 0.216814D-69 -69.663913 -160.407088 Vib (Bot) 1 0.948043D+00 -0.023172 -0.053356 Vib (Bot) 2 0.451351D+00 -0.345485 -0.795509 Vib (Bot) 3 0.419092D+00 -0.377690 -0.869664 Vib (Bot) 4 0.415340D+00 -0.381596 -0.878658 Vib (Bot) 5 0.331461D+00 -0.479568 -1.104246 Vib (Bot) 6 0.303361D+00 -0.518041 -1.192833 Vib (Bot) 7 0.266460D+00 -0.574368 -1.322532 Vib (V=0) 0.344936D+01 0.537739 1.238190 Vib (V=0) 1 0.157181D+01 0.196401 0.452230 Vib (V=0) 2 0.117359D+01 0.069515 0.160064 Vib (V=0) 3 0.115241D+01 0.061607 0.141855 Vib (V=0) 4 0.115001D+01 0.060700 0.139767 Vib (V=0) 5 0.109989D+01 0.041349 0.095209 Vib (V=0) 6 0.108483D+01 0.035362 0.081424 Vib (V=0) 7 0.106657D+01 0.027989 0.064447 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128282D+06 5.108164 11.761982 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023657 -0.000004773 0.000018896 2 1 0.000002102 -0.000000488 -0.000001952 3 6 -0.000017562 -0.000024973 -0.000017360 4 1 0.000009361 0.000014131 -0.000002355 5 1 -0.000001299 -0.000001395 -0.000017067 6 6 -0.000011077 -0.000003880 0.000022543 7 1 -0.000004517 0.000004639 0.000005450 8 1 0.000007960 0.000003187 -0.000015425 9 6 0.000011370 0.000036721 -0.000034005 10 1 0.000001517 0.000003535 0.000002939 11 6 -0.000020961 -0.000013899 -0.000035014 12 1 0.000009356 -0.000000985 0.000023443 13 1 -0.000000491 -0.000006350 0.000006006 14 6 -0.000021189 -0.000007151 0.000042088 15 1 -0.000001124 0.000002477 0.000010551 16 1 0.000012896 -0.000000797 -0.000008736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042088 RMS 0.000015587 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019344 RMS 0.000007162 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 --- -0.06144 0.00522 0.01033 0.01132 0.01343 Eigenvalues --- 0.01648 0.02099 0.02649 0.02749 0.03693 Eigenvalues --- 0.04336 0.04683 0.05430 0.05641 0.06070 Eigenvalues --- 0.06219 0.06531 0.06673 0.06698 0.07528 Eigenvalues --- 0.08370 0.08767 0.09756 0.11106 0.13864 Eigenvalues --- 0.14621 0.16295 0.17403 0.35272 0.35557 Eigenvalues --- 0.36687 0.38839 0.38931 0.39148 0.39192 Eigenvalues --- 0.39567 0.39594 0.39705 0.39815 0.46364 Eigenvalues --- 0.51469 0.54374 Eigenvectors required to have negative eigenvalues: R11 R6 R7 D4 D44 1 -0.55553 0.41177 0.21012 0.17502 0.14782 D1 R13 R3 D13 R2 1 0.14774 0.14385 0.14353 -0.14185 -0.14073 Angle between quadratic step and forces= 62.27 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017867 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62532 -0.00002 0.00000 0.00001 0.00001 2.62534 R3 2.62538 0.00001 0.00000 -0.00004 -0.00004 2.62534 R4 2.03329 0.00001 0.00000 0.00004 0.00004 2.03333 R5 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R6 3.81816 0.00001 0.00000 -0.00009 -0.00009 3.81806 R7 4.64339 0.00001 0.00000 -0.00009 -0.00009 4.64331 R8 4.97342 0.00000 0.00000 -0.00025 -0.00025 4.97317 R9 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 R10 2.03334 0.00000 0.00000 0.00000 0.00000 2.03333 R11 3.81777 -0.00001 0.00000 0.00030 0.00030 3.81806 R12 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R13 2.62540 0.00000 0.00000 -0.00006 -0.00006 2.62534 R14 2.62535 -0.00002 0.00000 -0.00001 -0.00001 2.62534 R15 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R16 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R17 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R18 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 A1 2.06287 0.00000 0.00000 -0.00004 -0.00004 2.06283 A2 2.06284 0.00000 0.00000 -0.00002 -0.00002 2.06283 A3 2.10304 0.00000 0.00000 0.00010 0.00010 2.10314 A4 2.07718 0.00000 0.00000 -0.00010 -0.00010 2.07707 A5 2.07476 0.00000 0.00000 -0.00001 -0.00001 2.07474 A6 1.77770 0.00000 0.00000 -0.00007 -0.00007 1.77762 A7 1.98650 0.00000 0.00000 0.00002 0.00002 1.98651 A8 1.68288 0.00001 0.00000 0.00028 0.00028 1.68316 A9 1.20116 0.00000 0.00000 0.00000 0.00000 1.20116 A10 2.07465 0.00000 0.00000 0.00009 0.00009 2.07474 A11 2.07717 0.00000 0.00000 -0.00010 -0.00010 2.07707 A12 1.77763 0.00000 0.00000 -0.00001 -0.00001 1.77762 A13 1.98649 0.00000 0.00000 0.00002 0.00002 1.98651 A14 1.68334 0.00000 0.00000 -0.00018 -0.00018 1.68316 A15 1.75512 0.00001 0.00000 0.00017 0.00017 1.75528 A16 2.06288 -0.00001 0.00000 -0.00005 -0.00005 2.06283 A17 2.06291 -0.00001 0.00000 -0.00008 -0.00008 2.06283 A18 2.10296 0.00002 0.00000 0.00018 0.00018 2.10314 A19 1.77768 -0.00001 0.00000 -0.00006 -0.00006 1.77762 A20 1.75501 0.00002 0.00000 0.00027 0.00027 1.75528 A21 1.68323 0.00001 0.00000 -0.00007 -0.00007 1.68316 A22 2.07720 0.00000 0.00000 -0.00013 -0.00013 2.07707 A23 2.07471 -0.00001 0.00000 0.00004 0.00004 2.07474 A24 1.98650 0.00000 0.00000 0.00001 0.00001 1.98651 A25 1.77771 -0.00001 0.00000 -0.00008 -0.00008 1.77762 A26 1.68297 0.00001 0.00000 0.00019 0.00019 1.68316 A27 1.75538 -0.00001 0.00000 -0.00010 -0.00010 1.75528 A28 2.22234 -0.00001 0.00000 -0.00006 -0.00006 2.22228 A29 1.43553 0.00001 0.00000 0.00016 0.00016 1.43568 A30 2.07476 0.00000 0.00000 -0.00002 -0.00002 2.07474 A31 2.07703 0.00001 0.00000 0.00004 0.00004 2.07707 A32 1.98654 0.00000 0.00000 -0.00003 -0.00003 1.98651 D1 -0.31561 0.00001 0.00000 0.00005 0.00005 -0.31556 D2 -2.87126 0.00001 0.00000 0.00022 0.00022 -2.87103 D3 1.59231 0.00000 0.00000 -0.00007 -0.00007 1.59224 D4 -3.10261 0.00000 0.00000 -0.00007 -0.00007 -3.10268 D5 0.62493 0.00001 0.00000 0.00011 0.00011 0.62503 D6 -1.19469 0.00000 0.00000 -0.00018 -0.00018 -1.19487 D7 2.87102 0.00000 0.00000 0.00001 0.00001 2.87103 D8 0.31559 0.00001 0.00000 -0.00002 -0.00002 0.31556 D9 -1.59206 0.00000 0.00000 -0.00018 -0.00018 -1.59224 D10 -0.62516 0.00001 0.00000 0.00012 0.00012 -0.62503 D11 3.10260 0.00001 0.00000 0.00009 0.00009 3.10268 D12 1.19495 0.00001 0.00000 -0.00007 -0.00007 1.19487 D13 2.29966 -0.00001 0.00000 -0.00011 -0.00011 2.29956 D14 -1.39973 -0.00001 0.00000 -0.00028 -0.00028 -1.40001 D15 0.95935 0.00000 0.00000 0.00015 0.00015 0.95950 D16 -1.15852 0.00000 0.00000 0.00013 0.00013 -1.15839 D17 3.10441 0.00000 0.00000 0.00013 0.00013 3.10453 D18 -1.15848 0.00000 0.00000 0.00009 0.00009 -1.15839 D19 3.00683 0.00000 0.00000 0.00007 0.00007 3.00690 D20 0.98657 0.00000 0.00000 0.00007 0.00007 0.98664 D21 2.13382 0.00000 0.00000 -0.00005 -0.00005 2.13376 D22 -0.95986 0.00001 0.00000 0.00036 0.00036 -0.95950 D23 -3.10495 0.00001 0.00000 0.00042 0.00042 -3.10453 D24 1.15803 0.00000 0.00000 0.00036 0.00036 1.15839 D25 1.15800 0.00001 0.00000 0.00040 0.00040 1.15839 D26 -0.98709 0.00001 0.00000 0.00045 0.00045 -0.98664 D27 -3.00730 0.00000 0.00000 0.00040 0.00040 -3.00690 D28 -3.10494 0.00001 0.00000 0.00041 0.00041 -3.10453 D29 1.03315 0.00001 0.00000 0.00046 0.00046 1.03362 D30 -0.98705 0.00000 0.00000 0.00041 0.00041 -0.98664 D31 -1.59200 0.00000 0.00000 -0.00024 -0.00024 -1.59224 D32 0.31557 0.00001 0.00000 0.00000 0.00000 0.31556 D33 2.87117 0.00000 0.00000 -0.00014 -0.00014 2.87103 D34 1.19497 0.00000 0.00000 -0.00010 -0.00010 1.19487 D35 3.10254 0.00002 0.00000 0.00014 0.00014 3.10268 D36 -0.62504 0.00000 0.00000 0.00001 0.00001 -0.62503 D37 1.59227 0.00000 0.00000 -0.00003 -0.00003 1.59224 D38 1.61233 0.00000 0.00000 -0.00003 -0.00003 1.61230 D39 -2.87117 0.00000 0.00000 0.00014 0.00014 -2.87103 D40 -0.31569 0.00001 0.00000 0.00013 0.00013 -0.31556 D41 -1.19470 0.00000 0.00000 -0.00018 -0.00018 -1.19487 D42 -1.17464 0.00000 0.00000 -0.00018 -0.00018 -1.17482 D43 0.62504 0.00000 0.00000 -0.00001 -0.00001 0.62503 D44 -3.10266 0.00000 0.00000 -0.00002 -0.00002 -3.10268 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000611 0.001800 YES RMS Displacement 0.000179 0.001200 YES Predicted change in Energy=-2.617347D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0205 -DE/DX = 0.0 ! ! R7 R(4,14) 2.4572 -DE/DX = 0.0 ! ! R8 R(4,16) 2.6318 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R10 R(6,8) 1.076 -DE/DX = 0.0 ! ! R11 R(6,11) 2.0203 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R13 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R14 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R15 R(11,12) 1.076 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0742 -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) 118.1939 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1923 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4955 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0136 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8747 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8546 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8179 -DE/DX = 0.0 ! ! A8 A(5,3,14) 96.4217 -DE/DX = 0.0 ! ! A9 A(3,4,16) 68.8216 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8689 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0131 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8508 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8175 -DE/DX = 0.0 ! ! A14 A(7,6,11) 96.4486 -DE/DX = 0.0 ! ! A15 A(8,6,11) 100.5608 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1942 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1958 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.4909 -DE/DX = 0.0 ! ! A19 A(6,11,9) 101.8537 -DE/DX = 0.0 ! ! A20 A(6,11,12) 100.5548 -DE/DX = 0.0 ! ! A21 A(6,11,13) 96.4419 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0149 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8719 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8179 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.855 -DE/DX = 0.0 ! ! A26 A(3,14,15) 96.4273 -DE/DX = 0.0 ! ! A27 A(3,14,16) 100.576 -DE/DX = 0.0 ! ! A28 A(4,14,9) 127.3307 -DE/DX = 0.0 ! ! A29 A(4,14,15) 82.2498 -DE/DX = 0.0 ! ! A30 A(9,14,15) 118.8751 -DE/DX = 0.0 ! ! A31 A(9,14,16) 119.0052 -DE/DX = 0.0 ! ! A32 A(15,14,16) 113.8202 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0832 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.5109 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 91.2327 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.7667 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 35.8056 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -68.4508 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 164.4974 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 18.0819 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -91.2185 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -35.8188 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 177.7657 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 68.4653 -DE/DX = 0.0 ! ! D13 D(1,3,4,16) 131.7611 -DE/DX = 0.0 ! ! D14 D(5,3,4,16) -80.1984 -DE/DX = 0.0 ! ! D15 D(1,3,14,9) 54.9669 -DE/DX = 0.0 ! ! D16 D(1,3,14,15) -66.3784 -DE/DX = 0.0 ! ! D17 D(1,3,14,16) 177.8695 -DE/DX = 0.0 ! ! D18 D(5,3,14,9) -66.3761 -DE/DX = 0.0 ! ! D19 D(5,3,14,15) 172.2786 -DE/DX = 0.0 ! ! D20 D(5,3,14,16) 56.5265 -DE/DX = 0.0 ! ! D21 D(3,4,14,16) 122.2588 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -54.9959 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -177.9006 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 66.3503 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 66.3484 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) -56.5563 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -172.3054 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -177.8999 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) 59.1953 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -56.5537 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -91.215 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 18.0807 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 164.5059 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 68.4669 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.7626 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -35.8121 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 91.2305 -DE/DX = 0.0 ! ! D38 D(10,9,14,4) 92.3798 -DE/DX = 0.0 ! ! D39 D(10,9,14,15) -164.506 -DE/DX = 0.0 ! ! D40 D(10,9,14,16) -18.0879 -DE/DX = 0.0 ! ! D41 D(11,9,14,3) -68.4511 -DE/DX = 0.0 ! ! D42 D(11,9,14,4) -67.3018 -DE/DX = 0.0 ! ! D43 D(11,9,14,15) 35.8124 -DE/DX = 0.0 ! ! D44 D(11,9,14,16) -177.7695 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RHF|3-21G|C6H10|MM5713|19-Jan-2016 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,-2.2444458313,0.6211939937,-0.239257843|H,-2. 2705251438,1.6823921773,-0.4142731889|C,-1.0292799693,0.0423755535,0.1 048169181|H,-0.11952316,0.5810676585,-0.0948397623|H,-0.9253463173,-1. 0246822268,0.037221713|C,-3.4398711918,-0.0264779082,0.0464135971|H,-3 .4793361666,-1.0976312686,-0.0248955776|H,-4.3681600695,0.4597492651,- 0.1977736921|C,-2.2764799539,-0.5104393154,2.407996629|H,-2.2506523835 ,-1.5716489379,2.5829812516|C,-3.4915110932,0.0686787399,2.0637859172| H,-4.4014464192,-0.4698288898,2.2632736984|H,-3.5951916163,1.135765701 6,2.1314984677|C,-1.0809446912,0.1370367635,2.1224177582|H,-1.04123135 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Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 19 12:39:59 2016.