Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11232. 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 27-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lh2313\Desktop\Transition States\chair_boat\chair_ts_g Default route: MaxDisk=10GB -------------------------- # opt freq rb3lyp/6-31g(d) -------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- chair_ts_guess_lh2313 --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.41243 -0.00186 0.27776 H 1.80411 -0.00193 1.27979 C 0.97887 1.20477 -0.25719 H 1.30357 2.12407 0.19801 H 0.82441 1.27686 -1.31784 C 0.97562 -1.20757 -0.25641 H 1.29851 -2.12747 0.19891 H 0.82145 -1.27933 -1.31712 C -1.41285 0.00211 -0.2777 H -1.80455 0.00305 -1.27968 C -0.97509 1.20727 0.25713 H -1.29741 2.12762 -0.19758 H -0.82072 1.2781 1.31783 C -0.97903 -1.20475 0.25638 H -1.30393 -2.12383 -0.19924 H -0.82512 -1.27696 1.31708 Add virtual bond connecting atoms C11 and C3 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C6 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 estimate D2E/DX2 ! ! R2 R(1,3) 1.3893 estimate D2E/DX2 ! ! R3 R(1,6) 1.3892 estimate D2E/DX2 ! ! R4 R(3,4) 1.076 estimate D2E/DX2 ! ! R5 R(3,5) 1.0743 estimate D2E/DX2 ! ! R6 R(3,11) 2.0205 estimate D2E/DX2 ! ! R7 R(6,7) 1.076 estimate D2E/DX2 ! ! R8 R(6,8) 1.0743 estimate D2E/DX2 ! ! R9 R(6,14) 2.0208 estimate D2E/DX2 ! ! R10 R(9,10) 1.0758 estimate D2E/DX2 ! ! R11 R(9,11) 1.3893 estimate D2E/DX2 ! ! R12 R(9,14) 1.3892 estimate D2E/DX2 ! ! R13 R(11,12) 1.076 estimate D2E/DX2 ! ! R14 R(11,13) 1.0742 estimate D2E/DX2 ! ! R15 R(14,15) 1.076 estimate D2E/DX2 ! ! R16 R(14,16) 1.0742 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.1842 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.1993 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.5056 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.0108 estimate D2E/DX2 ! ! A5 A(1,3,5) 118.9034 estimate D2E/DX2 ! ! A6 A(1,3,11) 101.8211 estimate D2E/DX2 ! ! A7 A(4,3,5) 113.8126 estimate D2E/DX2 ! ! A8 A(4,3,11) 100.5493 estimate D2E/DX2 ! ! A9 A(5,3,11) 96.4422 estimate D2E/DX2 ! ! A10 A(1,6,7) 119.008 estimate D2E/DX2 ! ! A11 A(1,6,8) 118.866 estimate D2E/DX2 ! ! A12 A(1,6,14) 101.8503 estimate D2E/DX2 ! ! A13 A(7,6,8) 113.8149 estimate D2E/DX2 ! ! A14 A(7,6,14) 100.6074 estimate D2E/DX2 ! ! A15 A(8,6,14) 96.4212 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.1972 estimate D2E/DX2 ! ! A17 A(10,9,14) 118.1978 estimate D2E/DX2 ! ! A18 A(11,9,14) 120.4777 estimate D2E/DX2 ! ! A19 A(3,11,9) 101.8677 estimate D2E/DX2 ! ! A20 A(3,11,12) 100.5551 estimate D2E/DX2 ! ! A21 A(3,11,13) 96.4573 estimate D2E/DX2 ! ! A22 A(9,11,12) 119.0079 estimate D2E/DX2 ! ! A23 A(9,11,13) 118.8554 estimate D2E/DX2 ! ! A24 A(12,11,13) 113.8249 estimate D2E/DX2 ! ! A25 A(6,14,9) 101.8711 estimate D2E/DX2 ! ! A26 A(6,14,15) 100.5686 estimate D2E/DX2 ! ! A27 A(6,14,16) 96.4235 estimate D2E/DX2 ! ! A28 A(9,14,15) 119.0088 estimate D2E/DX2 ! ! A29 A(9,14,16) 118.8646 estimate D2E/DX2 ! ! A30 A(15,14,16) 113.8238 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 18.0548 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 164.5187 estimate D2E/DX2 ! ! D3 D(2,1,3,11) -91.211 estimate D2E/DX2 ! ! D4 D(6,1,3,4) 177.7628 estimate D2E/DX2 ! ! D5 D(6,1,3,5) -35.7733 estimate D2E/DX2 ! ! D6 D(6,1,3,11) 68.497 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -18.1081 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -164.5033 estimate D2E/DX2 ! ! D9 D(2,1,6,14) 91.2466 estimate D2E/DX2 ! ! D10 D(3,1,6,7) -177.8131 estimate D2E/DX2 ! ! D11 D(3,1,6,8) 35.7916 estimate D2E/DX2 ! ! D12 D(3,1,6,14) -68.4584 estimate D2E/DX2 ! ! D13 D(1,3,11,9) -55.0311 estimate D2E/DX2 ! ! D14 D(1,3,11,12) -177.9335 estimate D2E/DX2 ! ! D15 D(1,3,11,13) 66.3062 estimate D2E/DX2 ! ! D16 D(4,3,11,9) -177.9177 estimate D2E/DX2 ! ! D17 D(4,3,11,12) 59.1799 estimate D2E/DX2 ! ! D18 D(4,3,11,13) -56.5804 estimate D2E/DX2 ! ! D19 D(5,3,11,9) 66.3399 estimate D2E/DX2 ! ! D20 D(5,3,11,12) -56.5624 estimate D2E/DX2 ! ! D21 D(5,3,11,13) -172.3228 estimate D2E/DX2 ! ! D22 D(1,6,14,9) 54.9366 estimate D2E/DX2 ! ! D23 D(1,6,14,15) 177.8462 estimate D2E/DX2 ! ! D24 D(1,6,14,16) -66.4006 estimate D2E/DX2 ! ! D25 D(7,6,14,9) 177.8522 estimate D2E/DX2 ! ! D26 D(7,6,14,15) -59.2382 estimate D2E/DX2 ! ! D27 D(7,6,14,16) 56.515 estimate D2E/DX2 ! ! D28 D(8,6,14,9) -66.3959 estimate D2E/DX2 ! ! D29 D(8,6,14,15) 56.5136 estimate D2E/DX2 ! ! D30 D(8,6,14,16) 172.2669 estimate D2E/DX2 ! ! D31 D(10,9,11,3) -91.1857 estimate D2E/DX2 ! ! D32 D(10,9,11,12) 18.1168 estimate D2E/DX2 ! ! D33 D(10,9,11,13) 164.5141 estimate D2E/DX2 ! ! D34 D(14,9,11,3) 68.4707 estimate D2E/DX2 ! ! D35 D(14,9,11,12) 177.7732 estimate D2E/DX2 ! ! D36 D(14,9,11,13) -35.8295 estimate D2E/DX2 ! ! D37 D(10,9,14,6) 91.2379 estimate D2E/DX2 ! ! D38 D(10,9,14,15) -18.0836 estimate D2E/DX2 ! ! D39 D(10,9,14,16) -164.4969 estimate D2E/DX2 ! ! D40 D(11,9,14,6) -68.4184 estimate D2E/DX2 ! ! D41 D(11,9,14,15) -177.7399 estimate D2E/DX2 ! ! D42 D(11,9,14,16) 35.8468 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412430 -0.001858 0.277757 2 1 0 1.804112 -0.001934 1.279785 3 6 0 0.978868 1.204769 -0.257191 4 1 0 1.303569 2.124067 0.198012 5 1 0 0.824413 1.276864 -1.317838 6 6 0 0.975615 -1.207572 -0.256411 7 1 0 1.298507 -2.127466 0.198906 8 1 0 0.821447 -1.279326 -1.317119 9 6 0 -1.412849 0.002105 -0.277695 10 1 0 -1.804550 0.003051 -1.279683 11 6 0 -0.975085 1.207271 0.257133 12 1 0 -1.297407 2.127621 -0.197577 13 1 0 -0.820719 1.278097 1.317829 14 6 0 -0.979033 -1.204746 0.256381 15 1 0 -1.303928 -2.123830 -0.199235 16 1 0 -0.825118 -1.276962 1.317078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075860 0.000000 3 C 1.389278 2.121192 0.000000 4 H 2.130204 2.437346 1.075988 0.000000 5 H 2.127632 3.056596 1.074256 1.801428 0.000000 6 C 1.389204 2.121289 2.412343 3.378442 2.705903 7 H 2.130119 2.437585 3.378459 4.251536 3.756959 8 H 2.127161 3.056349 2.705357 3.756481 2.556192 9 C 2.879365 3.574157 2.677150 3.479647 2.777094 10 H 3.574158 4.424177 3.199536 4.042610 2.921558 11 C 2.676312 3.198739 2.020512 2.456883 2.392398 12 H 3.479057 4.041908 2.456957 2.630889 2.545760 13 H 2.776146 2.920559 2.392609 2.546027 3.106960 14 C 2.677030 3.200001 3.146887 4.036666 3.448039 15 H 3.479783 4.043495 4.036594 5.000147 4.164832 16 H 2.777175 2.922317 3.448431 4.165407 4.023153 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074252 1.801460 0.000000 9 C 2.677411 3.480470 2.777507 0.000000 10 H 3.200314 4.044044 2.922628 1.075830 0.000000 11 C 3.146494 4.036469 3.448037 1.389282 2.121311 12 H 4.036534 5.000173 4.165358 2.130156 2.437611 13 H 3.447259 4.164249 4.022446 2.127080 3.056261 14 C 2.020795 2.458028 2.392320 1.389217 2.121260 15 H 2.457461 2.632717 2.545598 2.130169 2.437542 16 H 2.392347 2.546262 3.106473 2.127144 3.056287 11 12 13 14 15 11 C 0.000000 12 H 1.075963 0.000000 13 H 1.074207 1.801493 0.000000 14 C 2.412020 3.378181 2.704856 0.000000 15 H 3.378260 4.251456 3.756073 1.076038 0.000000 16 H 2.705067 3.756118 2.555063 1.074236 1.801569 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 -1.412430 0.001861 0.277757 2 1 0 -1.804112 0.001938 1.279785 3 6 0 -0.978871 -1.204767 -0.257191 4 1 0 -1.303574 -2.124064 0.198012 5 1 0 -0.824416 -1.276862 -1.317838 6 6 0 -0.975612 1.207574 -0.256411 7 1 0 -1.298502 2.127469 0.198906 8 1 0 -0.821444 1.279328 -1.317119 9 6 0 1.412849 -0.002108 -0.277695 10 1 0 1.804550 -0.003055 -1.279683 11 6 0 0.975082 -1.207273 0.257133 12 1 0 1.297402 -2.127624 -0.197577 13 1 0 0.820716 -1.278099 1.317829 14 6 0 0.979036 1.204744 0.256381 15 1 0 1.303933 2.123827 -0.199235 16 1 0 0.825121 1.276960 1.317078 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911199 4.0329656 2.4715402 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7563718679 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.05D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554468874 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0088 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18066 -10.18063 -10.18062 -10.18061 -10.16431 Alpha occ. eigenvalues -- -10.16425 -0.80946 -0.75414 -0.69864 -0.63359 Alpha occ. eigenvalues -- -0.55680 -0.54560 -0.47460 -0.45426 -0.43560 Alpha occ. eigenvalues -- -0.40536 -0.37427 -0.36276 -0.35924 -0.35145 Alpha occ. eigenvalues -- -0.33797 -0.25141 -0.19867 Alpha virt. eigenvalues -- 0.00316 0.05036 0.11106 0.11488 0.13351 Alpha virt. eigenvalues -- 0.14411 0.15285 0.15849 0.19326 0.19533 Alpha virt. eigenvalues -- 0.20366 0.20558 0.22948 0.31506 0.32010 Alpha virt. eigenvalues -- 0.36211 0.36530 0.50413 0.50716 0.51345 Alpha virt. eigenvalues -- 0.52548 0.57458 0.57528 0.60768 0.63212 Alpha virt. eigenvalues -- 0.63418 0.65709 0.67287 0.73328 0.75326 Alpha virt. eigenvalues -- 0.80034 0.81749 0.82564 0.85338 0.87110 Alpha virt. eigenvalues -- 0.87622 0.88489 0.91302 0.95031 0.95386 Alpha virt. eigenvalues -- 0.96039 0.97172 0.99104 1.07666 1.17173 Alpha virt. eigenvalues -- 1.18923 1.22736 1.23586 1.38003 1.39791 Alpha virt. eigenvalues -- 1.41893 1.54295 1.56235 1.56340 1.73338 Alpha virt. eigenvalues -- 1.74434 1.74780 1.79707 1.81802 1.90155 Alpha virt. eigenvalues -- 1.99394 2.02601 2.04826 2.07417 2.08755 Alpha virt. eigenvalues -- 2.10254 2.24482 2.27068 2.27313 2.27762 Alpha virt. eigenvalues -- 2.30208 2.31002 2.33055 2.50893 2.54266 Alpha virt. eigenvalues -- 2.60298 2.60513 2.77897 2.81353 2.86797 Alpha virt. eigenvalues -- 2.89751 4.17401 4.27045 4.28241 4.41846 Alpha virt. eigenvalues -- 4.42265 4.51020 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.786173 0.379941 0.566621 -0.028264 -0.033429 0.566751 2 H 0.379941 0.617792 -0.054901 -0.007556 0.005995 -0.054915 3 C 0.566621 -0.054901 5.088254 0.362194 0.377035 -0.046235 4 H -0.028264 -0.007556 0.362194 0.574621 -0.042454 0.005824 5 H -0.033429 0.005995 0.377035 -0.042454 0.571749 -0.009274 6 C 0.566751 -0.054915 -0.046235 0.005824 -0.009274 5.088228 7 H -0.028272 -0.007554 0.005824 -0.000231 -0.000096 0.362209 8 H -0.033464 0.005998 -0.009279 -0.000096 0.005319 0.377035 9 C -0.052396 -0.000372 -0.038288 0.001936 -0.006967 -0.038286 10 H -0.000375 0.000027 -0.001127 -0.000045 0.001552 -0.001122 11 C -0.038326 -0.001128 0.137393 -0.008704 -0.020616 -0.023401 12 H 0.001937 -0.000045 -0.008726 -0.000776 -0.002024 0.000596 13 H -0.006984 0.001555 -0.020629 -0.002023 0.002258 -0.000207 14 C -0.038285 -0.001119 -0.023393 0.000595 -0.000204 0.137311 15 H 0.001936 -0.000045 0.000595 -0.000002 -0.000044 -0.008703 16 H -0.006983 0.001548 -0.000205 -0.000044 0.000080 -0.020626 7 8 9 10 11 12 1 C -0.028272 -0.033464 -0.052396 -0.000375 -0.038326 0.001937 2 H -0.007554 0.005998 -0.000372 0.000027 -0.001128 -0.000045 3 C 0.005824 -0.009279 -0.038288 -0.001127 0.137393 -0.008726 4 H -0.000231 -0.000096 0.001936 -0.000045 -0.008704 -0.000776 5 H -0.000096 0.005319 -0.006967 0.001552 -0.020616 -0.002024 6 C 0.362209 0.377035 -0.038286 -0.001122 -0.023401 0.000596 7 H 0.574619 -0.042447 0.001934 -0.000045 0.000595 -0.000002 8 H -0.042447 0.571801 -0.006965 0.001548 -0.000204 -0.000045 9 C 0.001934 -0.006965 4.786300 0.379950 0.566617 -0.028277 10 H -0.000045 0.001548 0.379950 0.617835 -0.054918 -0.007553 11 C 0.000595 -0.000204 0.566617 -0.054918 5.088337 0.362195 12 H -0.000002 -0.000045 -0.028277 -0.007553 0.362195 0.574641 13 H -0.000045 0.000080 -0.033469 0.006000 0.377036 -0.042429 14 C -0.008680 -0.020612 0.566712 -0.054909 -0.046257 0.005828 15 H -0.000768 -0.002028 -0.028284 -0.007557 0.005828 -0.000231 16 H -0.002025 0.002257 -0.033461 0.006000 -0.009287 -0.000096 13 14 15 16 1 C -0.006984 -0.038285 0.001936 -0.006983 2 H 0.001555 -0.001119 -0.000045 0.001548 3 C -0.020629 -0.023393 0.000595 -0.000205 4 H -0.002023 0.000595 -0.000002 -0.000044 5 H 0.002258 -0.000204 -0.000044 0.000080 6 C -0.000207 0.137311 -0.008703 -0.020626 7 H -0.000045 -0.008680 -0.000768 -0.002025 8 H 0.000080 -0.020612 -0.002028 0.002257 9 C -0.033469 0.566712 -0.028284 -0.033461 10 H 0.006000 -0.054909 -0.007557 0.006000 11 C 0.377036 -0.046257 0.005828 -0.009287 12 H -0.042429 0.005828 -0.000231 -0.000096 13 H 0.571815 -0.009282 -0.000096 0.005331 14 C -0.009282 5.088207 0.362205 0.377041 15 H -0.000096 0.362205 0.574655 -0.042434 16 H 0.005331 0.377041 -0.042434 0.571809 Mulliken charges: 1 1 C -0.036582 2 H 0.114779 3 C -0.335135 4 H 0.145025 5 H 0.151120 6 C -0.335186 7 H 0.144983 8 H 0.151101 9 C -0.036686 10 H 0.114738 11 C -0.335162 12 H 0.145005 13 H 0.151087 14 C -0.335158 15 H 0.144974 16 H 0.151095 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078198 3 C -0.038990 6 C -0.039102 9 C 0.078052 11 C -0.039070 14 C -0.039088 Electronic spatial extent (au): = 567.6077 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0015 Y= -0.0013 Z= 0.0001 Tot= 0.0019 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1997 YY= -35.4654 ZZ= -36.1371 XY= 0.0091 XZ= -1.7059 YZ= 0.0027 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2656 YY= 2.4687 ZZ= 1.7970 XY= 0.0091 XZ= -1.7059 YZ= 0.0027 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0066 YYY= -0.0059 ZZZ= 0.0003 XYY= -0.0045 XXY= 0.0010 XXZ= 0.0006 XZZ= -0.0007 YZZ= -0.0004 YYZ= -0.0034 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.7720 YYYY= -312.3945 ZZZZ= -90.7575 XXXY= 0.0562 XXXZ= -10.3645 YYYX= 0.0126 YYYZ= 0.0151 ZZZX= -1.5172 ZZZY= 0.0045 XXYY= -110.9332 XXZZ= -72.9826 YYZZ= -69.1422 XXYZ= 0.0036 YYXZ= -3.5248 ZZXY= 0.0033 N-N= 2.317563718679D+02 E-N=-1.005908147363D+03 KE= 2.325128250765D+02 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 0.009055031 0.000014331 -0.004167846 2 1 0.002581692 -0.000006192 0.009822256 3 6 -0.005917059 0.002180942 0.004250388 4 1 0.003768148 0.008011968 0.002747742 5 1 -0.000686083 0.001005798 -0.009231211 6 6 -0.005818328 -0.002145256 0.004123171 7 1 0.003687083 -0.008019854 0.002767454 8 1 -0.000702220 -0.001045551 -0.009235091 9 6 -0.008916592 0.000018951 0.004112590 10 1 -0.002592894 0.000009547 -0.009841948 11 6 0.005787818 0.002168394 -0.004224892 12 1 -0.003739763 0.008051451 -0.002739412 13 1 0.000729999 0.001062160 0.009263868 14 6 0.005796522 -0.002251736 -0.004164711 15 1 -0.003738002 -0.007992054 -0.002726195 16 1 0.000704648 -0.001062898 0.009243837 ------------------------------------------------------------------- Cartesian Forces: Max 0.009841948 RMS 0.005242256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012708764 RMS 0.004221711 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00787 0.01615 0.02297 0.02347 0.03459 Eigenvalues --- 0.04455 0.04465 0.05978 0.05989 0.06169 Eigenvalues --- 0.06636 0.06934 0.06948 0.07008 0.07983 Eigenvalues --- 0.07989 0.08001 0.08006 0.08490 0.08686 Eigenvalues --- 0.09236 0.10528 0.11493 0.14267 0.14736 Eigenvalues --- 0.15080 0.16956 0.22074 0.36477 0.36482 Eigenvalues --- 0.36483 0.36487 0.36499 0.36503 0.36697 Eigenvalues --- 0.36698 0.36700 0.36703 0.43195 0.44700 Eigenvalues --- 0.47450 0.47451 RFO step: Lambda=-4.38874650D-03 EMin= 7.87121989D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01992818 RMS(Int)= 0.00013181 Iteration 2 RMS(Cart)= 0.00007916 RMS(Int)= 0.00005375 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.01010 0.00000 0.02734 0.02734 2.06042 R2 2.62536 0.01264 0.00000 0.02642 0.02642 2.65177 R3 2.62522 0.01268 0.00000 0.02648 0.02648 2.65170 R4 2.03332 0.00915 0.00000 0.02478 0.02478 2.05810 R5 2.03005 0.00927 0.00000 0.02497 0.02497 2.05502 R6 3.81821 0.00274 0.00000 0.03069 0.03069 3.84890 R7 2.03335 0.00914 0.00000 0.02475 0.02475 2.05810 R8 2.03004 0.00928 0.00000 0.02499 0.02499 2.05504 R9 3.81875 0.00275 0.00000 0.03079 0.03079 3.84954 R10 2.03302 0.01012 0.00000 0.02739 0.02739 2.06042 R11 2.62536 0.01268 0.00000 0.02649 0.02649 2.65185 R12 2.62524 0.01271 0.00000 0.02651 0.02651 2.65175 R13 2.03328 0.00917 0.00000 0.02483 0.02483 2.05811 R14 2.02996 0.00931 0.00000 0.02508 0.02508 2.05504 R15 2.03342 0.00911 0.00000 0.02468 0.02468 2.05810 R16 2.03001 0.00929 0.00000 0.02502 0.02502 2.05503 A1 2.06270 -0.00023 0.00000 -0.00586 -0.00596 2.05674 A2 2.06297 -0.00024 0.00000 -0.00595 -0.00605 2.05692 A3 2.10322 0.00015 0.00000 0.00285 0.00268 2.10590 A4 2.07713 0.00006 0.00000 0.00084 0.00070 2.07783 A5 2.07526 -0.00036 0.00000 -0.00526 -0.00531 2.06994 A6 1.77711 0.00062 0.00000 0.01115 0.01108 1.78819 A7 1.98640 -0.00040 0.00000 -0.00788 -0.00794 1.97847 A8 1.75492 0.00086 0.00000 0.01026 0.01024 1.76516 A9 1.68323 -0.00026 0.00000 -0.00008 -0.00003 1.68320 A10 2.07708 0.00006 0.00000 0.00083 0.00070 2.07779 A11 2.07460 -0.00032 0.00000 -0.00469 -0.00474 2.06986 A12 1.77762 0.00060 0.00000 0.01077 0.01071 1.78833 A13 1.98645 -0.00041 0.00000 -0.00792 -0.00797 1.97848 A14 1.75593 0.00082 0.00000 0.00964 0.00962 1.76555 A15 1.68287 -0.00027 0.00000 -0.00005 -0.00001 1.68285 A16 2.06293 -0.00027 0.00000 -0.00596 -0.00605 2.05688 A17 2.06294 -0.00027 0.00000 -0.00595 -0.00604 2.05690 A18 2.10273 0.00022 0.00000 0.00310 0.00294 2.10567 A19 1.77793 0.00055 0.00000 0.01059 0.01053 1.78845 A20 1.75502 0.00088 0.00000 0.01020 0.01017 1.76519 A21 1.68350 -0.00027 0.00000 -0.00029 -0.00025 1.68325 A22 2.07708 0.00006 0.00000 0.00089 0.00076 2.07784 A23 2.07442 -0.00030 0.00000 -0.00465 -0.00469 2.06973 A24 1.98662 -0.00043 0.00000 -0.00811 -0.00816 1.97846 A25 1.77799 0.00054 0.00000 0.01053 0.01046 1.78845 A26 1.75525 0.00086 0.00000 0.01005 0.01002 1.76528 A27 1.68291 -0.00024 0.00000 0.00000 0.00004 1.68294 A28 2.07710 0.00006 0.00000 0.00085 0.00072 2.07781 A29 2.07458 -0.00030 0.00000 -0.00465 -0.00470 2.06988 A30 1.98660 -0.00043 0.00000 -0.00808 -0.00813 1.97847 D1 0.31512 0.00132 0.00000 0.02675 0.02673 0.34184 D2 2.87139 -0.00010 0.00000 0.00157 0.00160 2.87300 D3 -1.59193 -0.00016 0.00000 0.00655 0.00652 -1.58541 D4 3.10255 0.00025 0.00000 -0.00265 -0.00266 3.09988 D5 -0.62436 -0.00117 0.00000 -0.02783 -0.02779 -0.65215 D6 1.19550 -0.00123 0.00000 -0.02285 -0.02287 1.17263 D7 -0.31605 -0.00127 0.00000 -0.02603 -0.02601 -0.34205 D8 -2.87112 0.00009 0.00000 -0.00185 -0.00188 -2.87300 D9 1.59255 0.00015 0.00000 -0.00682 -0.00679 1.58576 D10 -3.10342 -0.00020 0.00000 0.00336 0.00337 -3.10005 D11 0.62468 0.00116 0.00000 0.02753 0.02750 0.65218 D12 -1.19482 0.00122 0.00000 0.02257 0.02258 -1.17224 D13 -0.96047 0.00069 0.00000 0.01236 0.01244 -0.94803 D14 -3.10552 0.00010 0.00000 0.00382 0.00383 -3.10170 D15 1.15726 0.00043 0.00000 0.01013 0.01018 1.16744 D16 -3.10525 0.00009 0.00000 0.00368 0.00368 -3.10157 D17 1.03288 -0.00050 0.00000 -0.00486 -0.00493 1.02795 D18 -0.98751 -0.00017 0.00000 0.00145 0.00142 -0.98610 D19 1.15785 0.00039 0.00000 0.00969 0.00973 1.16758 D20 -0.98720 -0.00020 0.00000 0.00115 0.00112 -0.98608 D21 -3.00760 0.00013 0.00000 0.00746 0.00747 -3.00013 D22 0.95883 -0.00066 0.00000 -0.01154 -0.01161 0.94721 D23 3.10400 -0.00008 0.00000 -0.00312 -0.00313 3.10087 D24 -1.15891 -0.00040 0.00000 -0.00937 -0.00941 -1.16832 D25 3.10411 -0.00008 0.00000 -0.00319 -0.00320 3.10091 D26 -1.03390 0.00050 0.00000 0.00522 0.00529 -1.02861 D27 0.98637 0.00018 0.00000 -0.00102 -0.00099 0.98538 D28 -1.15883 -0.00040 0.00000 -0.00937 -0.00941 -1.16824 D29 0.98635 0.00018 0.00000 -0.00095 -0.00093 0.98542 D30 3.00662 -0.00014 0.00000 -0.00720 -0.00721 2.99942 D31 -1.59149 -0.00018 0.00000 0.00634 0.00632 -1.58517 D32 0.31620 0.00128 0.00000 0.02613 0.02611 0.34231 D33 2.87131 -0.00008 0.00000 0.00175 0.00178 2.87309 D34 1.19504 -0.00123 0.00000 -0.02250 -0.02252 1.17252 D35 3.10273 0.00023 0.00000 -0.00271 -0.00272 3.10000 D36 -0.62534 -0.00113 0.00000 -0.02708 -0.02705 -0.65239 D37 1.59240 0.00015 0.00000 -0.00679 -0.00677 1.58564 D38 -0.31562 -0.00128 0.00000 -0.02633 -0.02631 -0.34193 D39 -2.87101 0.00009 0.00000 -0.00190 -0.00193 -2.87294 D40 -1.19413 0.00120 0.00000 0.02205 0.02207 -1.17206 D41 -3.10215 -0.00023 0.00000 0.00251 0.00252 -3.09963 D42 0.62565 0.00114 0.00000 0.02694 0.02690 0.65255 Item Value Threshold Converged? Maximum Force 0.012709 0.000450 NO RMS Force 0.004222 0.000300 NO Maximum Displacement 0.045281 0.001800 NO RMS Displacement 0.019911 0.001200 NO Predicted change in Energy=-2.241775D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.435719 -0.001924 0.274452 2 1 0 1.826790 -0.002247 1.292230 3 6 0 0.987654 1.217890 -0.255101 4 1 0 1.324205 2.147879 0.200959 5 1 0 0.835778 1.294650 -1.329173 6 6 0 0.984469 -1.220622 -0.254855 7 1 0 1.318728 -2.151385 0.201308 8 1 0 0.832443 -1.297110 -1.328935 9 6 0 -1.435860 0.002077 -0.274478 10 1 0 -1.826870 0.002869 -1.292281 11 6 0 -0.984128 1.220523 0.255212 12 1 0 -1.318153 2.151583 -0.200530 13 1 0 -0.832090 1.296496 1.329326 14 6 0 -0.987847 -1.217884 0.254747 15 1 0 -1.324431 -2.147733 -0.201578 16 1 0 -0.836134 -1.294909 1.328830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090326 0.000000 3 C 1.403258 2.141755 0.000000 4 H 2.153947 2.463027 1.089099 0.000000 5 H 2.147708 3.088010 1.087470 1.818753 0.000000 6 C 1.403217 2.141826 2.438514 3.416136 2.739135 7 H 2.153885 2.463135 3.416128 4.299267 3.801417 8 H 2.147626 3.088026 2.739057 3.801361 2.591762 9 C 2.923577 3.619321 2.711457 3.528238 2.818415 10 H 3.619276 4.475373 3.236289 4.093911 2.959688 11 C 2.711163 3.236022 2.036750 2.488240 2.414089 12 H 3.528032 4.093652 2.488275 2.672689 2.578291 13 H 2.818086 2.959350 2.414137 2.578308 3.138376 14 C 2.711571 3.236716 3.177349 4.083729 3.485289 15 H 3.528389 4.094481 4.083628 5.062568 4.217579 16 H 2.818659 2.960318 3.485570 4.218050 4.070146 6 7 8 9 10 6 C 0.000000 7 H 1.089098 0.000000 8 H 1.087478 1.818764 0.000000 9 C 2.711709 3.528672 2.818681 0.000000 10 H 3.236790 4.094681 2.960276 1.090326 0.000000 11 C 3.177220 4.083603 3.485387 1.403297 2.141875 12 H 4.083722 5.062623 4.218037 2.153996 2.463267 13 H 3.485025 4.217384 4.069866 2.147614 3.088022 14 C 2.037089 2.488889 2.414079 1.403246 2.141843 15 H 2.488652 2.673691 2.578099 2.153930 2.463162 16 H 2.414161 2.578428 3.138131 2.147660 3.088043 11 12 13 14 15 11 C 0.000000 12 H 1.089103 0.000000 13 H 1.087478 1.818760 0.000000 14 C 2.438410 3.416092 2.738812 0.000000 15 H 3.416081 4.299320 3.801155 1.089101 0.000000 16 H 2.738970 3.801262 2.591409 1.087476 1.818761 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 -1.435952 0.000602 0.273199 2 1 0 -1.827912 0.000514 1.290636 3 6 0 -0.986306 -1.218774 -0.256023 4 1 0 -1.322401 -2.149094 0.199697 5 1 0 -0.833422 -1.295341 -1.329966 6 6 0 -0.985360 1.219740 -0.255654 7 1 0 -1.320872 2.150173 0.200263 8 1 0 -0.832467 1.296421 -1.329597 9 6 0 1.436107 -0.000735 -0.273226 10 1 0 1.828006 -0.001117 -1.290686 11 6 0 0.985032 -1.219621 0.256010 12 1 0 1.320310 -2.150352 -0.199486 13 1 0 0.832127 -1.295789 1.329987 14 6 0 0.986512 1.218788 0.255669 15 1 0 1.322640 2.148968 -0.200317 16 1 0 0.833791 1.295620 1.329623 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4997337 3.9392644 2.4125314 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2005505602 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.39D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\Transition States\chair_boat\chair_ts_g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 0.000629 -0.000470 Ang= -0.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556633628 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0103 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 0.001559450 -0.000008427 -0.001572443 2 1 -0.000562324 -0.000007716 0.000267692 3 6 -0.002528746 -0.000578790 0.001675344 4 1 0.000619489 -0.000239887 -0.000307473 5 1 0.000215018 0.000068982 -0.000094254 6 6 -0.002457502 0.000611233 0.001630217 7 1 0.000594140 0.000233362 -0.000298603 8 1 0.000214877 -0.000073197 -0.000087081 9 6 -0.001495958 -0.000005904 0.001581903 10 1 0.000561109 -0.000000980 -0.000264837 11 6 0.002473264 -0.000594184 -0.001670601 12 1 -0.000615549 -0.000238742 0.000306424 13 1 -0.000207841 0.000080123 0.000088455 14 6 0.002448915 0.000588938 -0.001648285 15 1 -0.000608454 0.000236688 0.000306063 16 1 -0.000209888 -0.000071497 0.000087480 ------------------------------------------------------------------- Cartesian Forces: Max 0.002528746 RMS 0.001017165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001302957 RMS 0.000333020 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.16D-03 DEPred=-2.24D-03 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 5.0454D-01 4.3883D-01 Trust test= 9.66D-01 RLast= 1.46D-01 DXMaxT set to 4.39D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00782 0.01597 0.02306 0.02339 0.03457 Eigenvalues --- 0.04364 0.04394 0.05902 0.05910 0.06200 Eigenvalues --- 0.06684 0.06878 0.06978 0.06981 0.08016 Eigenvalues --- 0.08025 0.08028 0.08045 0.08554 0.08828 Eigenvalues --- 0.09321 0.10506 0.11582 0.14392 0.14614 Eigenvalues --- 0.14952 0.17046 0.22082 0.36423 0.36479 Eigenvalues --- 0.36483 0.36485 0.36501 0.36616 0.36697 Eigenvalues --- 0.36699 0.36702 0.36774 0.43316 0.44811 Eigenvalues --- 0.47450 0.49343 RFO step: Lambda=-1.19288676D-04 EMin= 7.81755060D-03 Quartic linear search produced a step of -0.00025. Iteration 1 RMS(Cart)= 0.00255060 RMS(Int)= 0.00001645 Iteration 2 RMS(Cart)= 0.00001425 RMS(Int)= 0.00001133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06042 0.00006 -0.00001 0.00083 0.00082 2.06124 R2 2.65177 -0.00073 -0.00001 -0.00088 -0.00088 2.65089 R3 2.65170 -0.00075 -0.00001 -0.00092 -0.00093 2.65077 R4 2.05810 -0.00014 -0.00001 0.00023 0.00022 2.05832 R5 2.05502 0.00006 -0.00001 0.00079 0.00078 2.05580 R6 3.84890 -0.00130 -0.00001 -0.01453 -0.01454 3.83436 R7 2.05810 -0.00014 -0.00001 0.00023 0.00022 2.05832 R8 2.05504 0.00006 -0.00001 0.00077 0.00076 2.05580 R9 3.84954 -0.00128 -0.00001 -0.01431 -0.01432 3.83522 R10 2.06042 0.00005 -0.00001 0.00082 0.00082 2.06123 R11 2.65185 -0.00075 -0.00001 -0.00093 -0.00094 2.65091 R12 2.65175 -0.00076 -0.00001 -0.00096 -0.00096 2.65079 R13 2.05811 -0.00014 -0.00001 0.00023 0.00022 2.05833 R14 2.05504 0.00006 -0.00001 0.00078 0.00077 2.05581 R15 2.05810 -0.00014 -0.00001 0.00023 0.00022 2.05832 R16 2.05503 0.00006 -0.00001 0.00077 0.00076 2.05580 A1 2.05674 0.00002 0.00000 -0.00199 -0.00202 2.05473 A2 2.05692 0.00001 0.00000 -0.00210 -0.00213 2.05479 A3 2.10590 -0.00015 0.00000 -0.00047 -0.00049 2.10542 A4 2.07783 -0.00026 0.00000 -0.00273 -0.00276 2.07506 A5 2.06994 -0.00007 0.00000 -0.00149 -0.00150 2.06845 A6 1.78819 0.00021 0.00000 0.00375 0.00374 1.79194 A7 1.97847 -0.00004 0.00000 -0.00199 -0.00201 1.97646 A8 1.76516 0.00045 0.00000 0.00575 0.00575 1.77091 A9 1.68320 -0.00003 0.00000 0.00115 0.00115 1.68435 A10 2.07779 -0.00025 0.00000 -0.00267 -0.00270 2.07509 A11 2.06986 -0.00006 0.00000 -0.00135 -0.00136 2.06850 A12 1.78833 0.00021 0.00000 0.00355 0.00355 1.79188 A13 1.97848 -0.00004 0.00000 -0.00196 -0.00197 1.97650 A14 1.76555 0.00044 0.00000 0.00547 0.00548 1.77103 A15 1.68285 -0.00003 0.00000 0.00122 0.00122 1.68407 A16 2.05688 0.00000 0.00000 -0.00207 -0.00210 2.05478 A17 2.05690 0.00000 0.00000 -0.00208 -0.00211 2.05479 A18 2.10567 -0.00012 0.00000 -0.00033 -0.00035 2.10532 A19 1.78845 0.00020 0.00000 0.00357 0.00356 1.79202 A20 1.76519 0.00046 0.00000 0.00572 0.00572 1.77092 A21 1.68325 -0.00003 0.00000 0.00111 0.00111 1.68436 A22 2.07784 -0.00026 0.00000 -0.00273 -0.00275 2.07509 A23 2.06973 -0.00006 0.00000 -0.00133 -0.00134 2.06839 A24 1.97846 -0.00004 0.00000 -0.00201 -0.00203 1.97644 A25 1.78845 0.00019 0.00000 0.00348 0.00347 1.79192 A26 1.76528 0.00045 0.00000 0.00564 0.00565 1.77092 A27 1.68294 -0.00003 0.00000 0.00119 0.00119 1.68414 A28 2.07781 -0.00026 0.00000 -0.00267 -0.00270 2.07511 A29 2.06988 -0.00006 0.00000 -0.00136 -0.00137 2.06850 A30 1.97847 -0.00004 0.00000 -0.00197 -0.00199 1.97648 D1 0.34184 0.00061 -0.00001 0.01487 0.01486 0.35670 D2 2.87300 -0.00004 0.00000 0.00335 0.00336 2.87635 D3 -1.58541 0.00003 0.00000 0.00651 0.00650 -1.57890 D4 3.09988 0.00025 0.00000 0.00126 0.00125 3.10113 D5 -0.65215 -0.00040 0.00001 -0.01026 -0.01025 -0.66240 D6 1.17263 -0.00034 0.00001 -0.00711 -0.00710 1.16553 D7 -0.34205 -0.00059 0.00001 -0.01457 -0.01455 -0.35660 D8 -2.87300 0.00004 0.00000 -0.00347 -0.00348 -2.87648 D9 1.58576 -0.00003 0.00000 -0.00664 -0.00663 1.57913 D10 -3.10005 -0.00023 0.00000 -0.00098 -0.00097 -3.10102 D11 0.65218 0.00040 -0.00001 0.01012 0.01010 0.66228 D12 -1.17224 0.00034 -0.00001 0.00695 0.00695 -1.16529 D13 -0.94803 0.00003 0.00000 0.00288 0.00288 -0.94515 D14 -3.10170 0.00005 0.00000 0.00224 0.00224 -3.09946 D15 1.16744 0.00001 0.00000 0.00279 0.00279 1.17022 D16 -3.10157 0.00005 0.00000 0.00217 0.00217 -3.09940 D17 1.02795 0.00007 0.00000 0.00153 0.00152 1.02948 D18 -0.98610 0.00003 0.00000 0.00208 0.00207 -0.98403 D19 1.16758 0.00000 0.00000 0.00268 0.00268 1.17026 D20 -0.98608 0.00003 0.00000 0.00204 0.00203 -0.98405 D21 -3.00013 -0.00002 0.00000 0.00258 0.00258 -2.99755 D22 0.94721 -0.00002 0.00000 -0.00242 -0.00242 0.94479 D23 3.10087 -0.00004 0.00000 -0.00178 -0.00178 3.09909 D24 -1.16832 0.00000 0.00000 -0.00229 -0.00228 -1.17060 D25 3.10091 -0.00004 0.00000 -0.00182 -0.00181 3.09910 D26 -1.02861 -0.00007 0.00000 -0.00118 -0.00118 -1.02979 D27 0.98538 -0.00002 0.00000 -0.00168 -0.00168 0.98370 D28 -1.16824 0.00000 0.00000 -0.00233 -0.00233 -1.17057 D29 0.98542 -0.00003 0.00000 -0.00170 -0.00169 0.98373 D30 2.99942 0.00002 0.00000 -0.00220 -0.00220 2.99722 D31 -1.58517 0.00002 0.00000 0.00639 0.00639 -1.57878 D32 0.34231 0.00060 -0.00001 0.01461 0.01459 0.35690 D33 2.87309 -0.00004 0.00000 0.00334 0.00335 2.87644 D34 1.17252 -0.00034 0.00001 -0.00701 -0.00700 1.16553 D35 3.10000 0.00024 0.00000 0.00121 0.00120 3.10121 D36 -0.65239 -0.00039 0.00001 -0.01005 -0.01004 -0.66243 D37 1.58564 -0.00002 0.00000 -0.00660 -0.00660 1.57904 D38 -0.34193 -0.00060 0.00001 -0.01468 -0.01467 -0.35660 D39 -2.87294 0.00004 0.00000 -0.00352 -0.00352 -2.87647 D40 -1.17206 0.00033 -0.00001 0.00680 0.00679 -1.16527 D41 -3.09963 -0.00024 0.00000 -0.00129 -0.00128 -3.10091 D42 0.65255 0.00039 -0.00001 0.00988 0.00986 0.66241 Item Value Threshold Converged? Maximum Force 0.001303 0.000450 NO RMS Force 0.000333 0.000300 NO Maximum Displacement 0.008658 0.001800 NO RMS Displacement 0.002557 0.001200 NO Predicted change in Energy=-5.967661D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.436033 -0.001963 0.272531 2 1 0 1.822327 -0.002453 1.292596 3 6 0 0.984010 1.217331 -0.253606 4 1 0 1.326335 2.145966 0.201198 5 1 0 0.833897 1.295431 -1.328247 6 6 0 0.980893 -1.220008 -0.253638 7 1 0 1.320726 -2.149554 0.201172 8 1 0 0.830458 -1.297697 -1.328262 9 6 0 -1.436054 0.002036 -0.272550 10 1 0 -1.822289 0.002720 -1.292636 11 6 0 -0.980585 1.219979 0.253769 12 1 0 -1.320358 2.149663 -0.200812 13 1 0 -0.830260 1.297436 1.328432 14 6 0 -0.984235 -1.217309 0.253498 15 1 0 -1.326539 -2.145889 -0.201434 16 1 0 -0.834087 -1.295538 1.328124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090760 0.000000 3 C 1.402791 2.140418 0.000000 4 H 2.151911 2.460257 1.089217 0.000000 5 H 2.146692 3.087121 1.087882 1.817995 0.000000 6 C 1.402725 2.140395 2.437341 3.414086 2.739311 7 H 2.151867 2.460254 3.414105 4.295523 3.800532 8 H 2.146668 3.087128 2.739312 3.800520 2.593129 9 C 2.923357 3.614796 2.708139 3.528692 2.817808 10 H 3.614752 4.468409 3.229579 4.091317 2.954267 11 C 2.708050 3.229523 2.029057 2.486381 2.408487 12 H 3.528632 4.091252 2.486392 2.677052 2.577137 13 H 2.817703 2.954186 2.408492 2.577122 3.134862 14 C 2.708343 3.229921 3.171532 4.080819 3.481577 15 H 3.528861 4.091674 4.080761 5.061607 4.216618 16 H 2.817988 2.954635 3.481646 4.216792 4.068365 6 7 8 9 10 6 C 0.000000 7 H 1.089217 0.000000 8 H 1.087881 1.818018 0.000000 9 C 2.708391 3.528964 2.817962 0.000000 10 H 3.229924 4.091734 2.954559 1.090758 0.000000 11 C 3.171497 4.080754 3.481579 1.402801 2.140457 12 H 4.080837 5.061638 4.216805 2.151937 2.460362 13 H 3.481485 4.216538 4.068257 2.146669 3.087136 14 C 2.029512 2.486898 2.408638 1.402736 2.140405 15 H 2.486809 2.677707 2.577170 2.151891 2.460287 16 H 2.408698 2.577320 3.134820 2.146676 3.087134 11 12 13 14 15 11 C 0.000000 12 H 1.089221 0.000000 13 H 1.087886 1.817986 0.000000 14 C 2.437291 3.414071 2.739185 0.000000 15 H 3.414083 4.295557 3.800430 1.089218 0.000000 16 H 2.739257 3.800463 2.592977 1.087881 1.818008 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 -1.436397 0.000163 0.270540 2 1 0 -1.824103 0.000105 1.290070 3 6 0 -0.982125 -1.218532 -0.255047 4 1 0 -1.323918 -2.147623 0.199224 5 1 0 -0.830427 -1.296375 -1.329484 6 6 0 -0.982051 1.218809 -0.254922 7 1 0 -1.323673 2.147900 0.199475 8 1 0 -0.830226 1.296755 -1.329332 9 6 0 1.436444 -0.000215 -0.270566 10 1 0 1.824090 -0.000351 -1.290117 11 6 0 0.981768 -1.218760 0.255046 12 1 0 1.323331 -2.147989 -0.199123 13 1 0 0.830053 -1.296473 1.329495 14 6 0 0.982375 1.218531 0.254932 15 1 0 1.324148 2.147567 -0.199467 16 1 0 0.830642 1.296504 1.329354 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5059747 3.9519144 2.4175960 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3961765932 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.40D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\Transition States\chair_boat\chair_ts_g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000385 -0.000169 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556732173 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0102 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 0.001199353 -0.000015976 -0.000142391 2 1 -0.000263115 -0.000001916 -0.000053791 3 6 -0.002326956 0.000230979 0.000631452 4 1 0.000290994 -0.000143042 -0.000240455 5 1 0.000293540 0.000070596 0.000064497 6 6 -0.002260863 -0.000206122 0.000614340 7 1 0.000278806 0.000140790 -0.000236557 8 1 0.000289395 -0.000070667 0.000067792 9 6 -0.001177521 -0.000015783 0.000149251 10 1 0.000261376 0.000000205 0.000054097 11 6 0.002311887 0.000227894 -0.000629656 12 1 -0.000289378 -0.000144406 0.000238593 13 1 -0.000292487 0.000072636 -0.000066641 14 6 0.002254509 -0.000219512 -0.000619999 15 1 -0.000283491 0.000142885 0.000237603 16 1 -0.000286049 -0.000068559 -0.000068135 ------------------------------------------------------------------- Cartesian Forces: Max 0.002326956 RMS 0.000746221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001318187 RMS 0.000238951 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.85D-05 DEPred=-5.97D-05 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 4.95D-02 DXNew= 7.3801D-01 1.4841D-01 Trust test= 1.65D+00 RLast= 4.95D-02 DXMaxT set to 4.39D-01 ITU= 1 1 0 Eigenvalues --- 0.00782 0.01220 0.01653 0.02310 0.03068 Eigenvalues --- 0.03462 0.04375 0.05827 0.05887 0.05890 Eigenvalues --- 0.06220 0.06692 0.06975 0.06999 0.07417 Eigenvalues --- 0.08019 0.08032 0.08052 0.08197 0.09314 Eigenvalues --- 0.09352 0.10510 0.11619 0.14550 0.14804 Eigenvalues --- 0.14888 0.17071 0.22088 0.36479 0.36483 Eigenvalues --- 0.36485 0.36501 0.36528 0.36611 0.36698 Eigenvalues --- 0.36699 0.36702 0.37579 0.43322 0.44813 Eigenvalues --- 0.47450 0.55457 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.27926232D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.83940 -1.83940 Iteration 1 RMS(Cart)= 0.00778125 RMS(Int)= 0.00011107 Iteration 2 RMS(Cart)= 0.00007477 RMS(Int)= 0.00009097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06124 -0.00014 0.00151 -0.00031 0.00120 2.06244 R2 2.65089 0.00026 -0.00162 0.00385 0.00222 2.65312 R3 2.65077 0.00024 -0.00171 0.00375 0.00204 2.65281 R4 2.05832 -0.00013 0.00041 0.00017 0.00059 2.05891 R5 2.05580 -0.00010 0.00143 -0.00014 0.00129 2.05709 R6 3.83436 -0.00132 -0.02674 -0.02874 -0.05549 3.77888 R7 2.05832 -0.00013 0.00041 0.00016 0.00058 2.05890 R8 2.05580 -0.00011 0.00140 -0.00014 0.00126 2.05705 R9 3.83522 -0.00128 -0.02634 -0.02791 -0.05425 3.78097 R10 2.06123 -0.00014 0.00150 -0.00030 0.00120 2.06244 R11 2.65091 0.00025 -0.00172 0.00386 0.00213 2.65304 R12 2.65079 0.00023 -0.00177 0.00375 0.00197 2.65276 R13 2.05833 -0.00013 0.00041 0.00017 0.00057 2.05890 R14 2.05581 -0.00011 0.00142 -0.00014 0.00128 2.05708 R15 2.05832 -0.00013 0.00041 0.00016 0.00057 2.05889 R16 2.05580 -0.00011 0.00141 -0.00015 0.00126 2.05706 A1 2.05473 0.00001 -0.00371 -0.00053 -0.00444 2.05028 A2 2.05479 0.00000 -0.00392 -0.00051 -0.00463 2.05016 A3 2.10542 -0.00007 -0.00090 -0.00081 -0.00186 2.10355 A4 2.07506 -0.00011 -0.00508 -0.00108 -0.00640 2.06867 A5 2.06845 -0.00006 -0.00275 -0.00158 -0.00447 2.06398 A6 1.79194 0.00008 0.00688 0.00199 0.00886 1.80080 A7 1.97646 -0.00007 -0.00369 -0.00316 -0.00705 1.96941 A8 1.77091 0.00022 0.01058 0.00329 0.01390 1.78481 A9 1.68435 0.00011 0.00212 0.00457 0.00671 1.69107 A10 2.07509 -0.00011 -0.00496 -0.00098 -0.00616 2.06893 A11 2.06850 -0.00005 -0.00250 -0.00156 -0.00418 2.06432 A12 1.79188 0.00008 0.00653 0.00185 0.00836 1.80024 A13 1.97650 -0.00007 -0.00363 -0.00310 -0.00691 1.96959 A14 1.77103 0.00021 0.01007 0.00322 0.01333 1.78436 A15 1.68407 0.00011 0.00224 0.00447 0.00674 1.69081 A16 2.05478 0.00000 -0.00386 -0.00055 -0.00461 2.05017 A17 2.05479 0.00000 -0.00388 -0.00052 -0.00461 2.05018 A18 2.10532 -0.00005 -0.00065 -0.00076 -0.00156 2.10375 A19 1.79202 0.00007 0.00655 0.00198 0.00852 1.80054 A20 1.77092 0.00022 0.01053 0.00328 0.01385 1.78476 A21 1.68436 0.00011 0.00204 0.00459 0.00665 1.69101 A22 2.07509 -0.00011 -0.00507 -0.00110 -0.00639 2.06869 A23 2.06839 -0.00005 -0.00246 -0.00160 -0.00419 2.06420 A24 1.97644 -0.00007 -0.00373 -0.00312 -0.00704 1.96940 A25 1.79192 0.00007 0.00639 0.00183 0.00821 1.80013 A26 1.77092 0.00022 0.01039 0.00325 0.01367 1.78459 A27 1.68414 0.00011 0.00220 0.00441 0.00664 1.69078 A28 2.07511 -0.00011 -0.00497 -0.00100 -0.00619 2.06892 A29 2.06850 -0.00005 -0.00253 -0.00155 -0.00420 2.06430 A30 1.97648 -0.00007 -0.00366 -0.00306 -0.00691 1.96958 D1 0.35670 0.00031 0.02733 0.00675 0.03398 0.39068 D2 2.87635 -0.00012 0.00618 -0.00426 0.00197 2.87833 D3 -1.57890 0.00004 0.01196 0.00186 0.01382 -1.56508 D4 3.10113 0.00015 0.00230 0.00152 0.00374 3.10488 D5 -0.66240 -0.00028 -0.01885 -0.00949 -0.02827 -0.69067 D6 1.16553 -0.00012 -0.01306 -0.00337 -0.01642 1.14911 D7 -0.35660 -0.00030 -0.02676 -0.00653 -0.03321 -0.38981 D8 -2.87648 0.00012 -0.00640 0.00414 -0.00230 -2.87878 D9 1.57913 -0.00004 -0.01220 -0.00177 -0.01398 1.56515 D10 -3.10102 -0.00014 -0.00178 -0.00130 -0.00301 -3.10404 D11 0.66228 0.00028 0.01858 0.00938 0.02790 0.69018 D12 -1.16529 0.00012 0.01278 0.00346 0.01622 -1.14907 D13 -0.94515 0.00000 0.00530 0.00080 0.00614 -0.93901 D14 -3.09946 0.00001 0.00412 -0.00010 0.00401 -3.09545 D15 1.17022 0.00000 0.00512 0.00115 0.00630 1.17652 D16 -3.09940 0.00001 0.00399 -0.00012 0.00386 -3.09554 D17 1.02948 0.00001 0.00280 -0.00101 0.00173 1.03121 D18 -0.98403 0.00001 0.00381 0.00024 0.00401 -0.98001 D19 1.17026 0.00000 0.00493 0.00117 0.00612 1.17638 D20 -0.98405 0.00001 0.00374 0.00028 0.00399 -0.98006 D21 -2.99755 0.00000 0.00475 0.00153 0.00628 -2.99128 D22 0.94479 0.00000 -0.00445 -0.00082 -0.00531 0.93949 D23 3.09909 0.00000 -0.00328 0.00011 -0.00316 3.09593 D24 -1.17060 0.00000 -0.00420 -0.00114 -0.00535 -1.17596 D25 3.09910 0.00000 -0.00334 0.00012 -0.00321 3.09589 D26 -1.02979 -0.00001 -0.00217 0.00105 -0.00106 -1.03085 D27 0.98370 0.00000 -0.00309 -0.00019 -0.00325 0.98045 D28 -1.17057 0.00000 -0.00429 -0.00115 -0.00545 -1.17603 D29 0.98373 -0.00001 -0.00312 -0.00022 -0.00331 0.98042 D30 2.99722 0.00000 -0.00404 -0.00147 -0.00550 2.99172 D31 -1.57878 0.00004 0.01175 0.00180 0.01355 -1.56523 D32 0.35690 0.00031 0.02684 0.00667 0.03342 0.39031 D33 2.87644 -0.00012 0.00616 -0.00433 0.00188 2.87832 D34 1.16553 -0.00012 -0.01287 -0.00342 -0.01628 1.14925 D35 3.10121 0.00015 0.00221 0.00145 0.00359 3.10480 D36 -0.66243 -0.00028 -0.01847 -0.00954 -0.02795 -0.69038 D37 1.57904 -0.00004 -0.01213 -0.00171 -0.01385 1.56519 D38 -0.35660 -0.00030 -0.02698 -0.00649 -0.03338 -0.38998 D39 -2.87647 0.00012 -0.00648 0.00414 -0.00239 -2.87886 D40 -1.16527 0.00012 0.01249 0.00351 0.01598 -1.14929 D41 -3.10091 -0.00014 -0.00236 -0.00126 -0.00355 -3.10446 D42 0.66241 0.00028 0.01814 0.00936 0.02744 0.68985 Item Value Threshold Converged? Maximum Force 0.001318 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.026853 0.001800 NO RMS Displacement 0.007798 0.001200 NO Predicted change in Energy=-1.252484D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.432473 -0.002028 0.269384 2 1 0 1.809555 -0.002809 1.293568 3 6 0 0.969801 1.217721 -0.249531 4 1 0 1.326227 2.143486 0.201012 5 1 0 0.827293 1.299046 -1.325660 6 6 0 0.967016 -1.220284 -0.250113 7 1 0 1.320506 -2.147244 0.200271 8 1 0 0.823770 -1.300917 -1.326175 9 6 0 -1.432273 0.001952 -0.269357 10 1 0 -1.809345 0.002458 -1.293544 11 6 0 -0.966548 1.220393 0.249796 12 1 0 -1.320370 2.147151 -0.200754 13 1 0 -0.823751 1.301362 1.325908 14 6 0 -0.970299 -1.217695 0.249914 15 1 0 -1.326546 -2.143559 -0.200548 16 1 0 -0.827237 -1.298882 1.325962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091396 0.000000 3 C 1.403968 2.139167 0.000000 4 H 2.149232 2.456394 1.089527 0.000000 5 H 2.145507 3.085453 1.088566 1.814591 0.000000 6 C 1.403807 2.138941 2.438007 3.412843 2.742872 7 H 2.149247 2.456230 3.412962 4.290735 3.801137 8 H 2.145563 3.085435 2.742996 3.801142 2.599966 9 C 2.914966 3.598917 2.692294 3.523739 2.811382 10 H 3.598910 4.448552 3.207878 4.080382 2.938373 11 C 2.692583 3.208182 1.999695 2.472104 2.388747 12 H 3.523939 4.080657 2.472064 2.676921 2.568492 13 H 2.811694 2.938743 2.388689 2.568457 3.123583 14 C 2.692869 3.208232 3.153519 4.071113 3.470988 15 H 3.524085 4.080480 4.071094 5.057392 4.213838 16 H 2.811491 2.938286 3.470564 4.213410 4.064210 6 7 8 9 10 6 C 0.000000 7 H 1.089522 0.000000 8 H 1.088545 1.814677 0.000000 9 C 2.692734 3.523831 2.811416 0.000000 10 H 3.208119 4.080279 2.938222 1.091395 0.000000 11 C 3.153646 4.071124 3.470725 1.403930 2.139059 12 H 4.071141 5.057359 4.213441 2.149211 2.456216 13 H 3.471223 4.213999 4.064447 2.145609 3.085462 14 C 2.000806 2.472715 2.389491 1.403780 2.138933 15 H 2.472917 2.677229 2.569229 2.149216 2.456242 16 H 2.389463 2.568988 3.124045 2.145526 3.085423 11 12 13 14 15 11 C 0.000000 12 H 1.089525 0.000000 13 H 1.088561 1.814576 0.000000 14 C 2.438091 3.412893 2.743153 0.000000 15 H 3.413002 4.290714 3.801362 1.089519 0.000000 16 H 2.743044 3.801209 2.600247 1.088548 1.814668 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 -1.433445 -0.000863 0.264023 2 1 0 -1.814347 -0.000934 1.286794 3 6 0 -0.966391 -1.219633 -0.253265 4 1 0 -1.322637 -2.146153 0.195865 5 1 0 -0.819707 -1.300571 -1.328862 6 6 0 -0.968499 1.218373 -0.253629 7 1 0 -1.325529 2.144580 0.195513 8 1 0 -0.821402 1.299394 -1.329141 9 6 0 1.433294 0.000958 -0.264023 10 1 0 1.814185 0.001304 -1.286796 11 6 0 0.968082 -1.218464 0.253284 12 1 0 1.325443 -2.144468 -0.196022 13 1 0 0.821433 -1.299819 1.328849 14 6 0 0.966938 1.219627 0.253624 15 1 0 1.323002 2.146246 -0.195426 16 1 0 0.819698 1.300427 1.329138 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5104295 4.0101866 2.4370806 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0206337771 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.41D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\Transition States\chair_boat\chair_ts_g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000007 0.001383 -0.000386 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556887127 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0102 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 0.000685711 -0.000058442 0.001802276 2 1 0.000335777 0.000008684 -0.000556712 3 6 -0.001500958 0.000707782 -0.001057689 4 1 -0.000277332 -0.000007810 0.000052090 5 1 0.000471441 0.000012818 0.000173269 6 6 -0.001387828 -0.000670378 -0.001022208 7 1 -0.000264955 0.000014957 0.000048921 8 1 0.000448298 -0.000008126 0.000174099 9 6 -0.000745826 -0.000055597 -0.001807158 10 1 -0.000336340 0.000001793 0.000555044 11 6 0.001559900 0.000716391 0.001052848 12 1 0.000272828 -0.000011267 -0.000053018 13 1 -0.000480960 0.000001483 -0.000168938 14 6 0.001392133 -0.000658749 0.001041194 15 1 0.000278750 0.000013361 -0.000058220 16 1 -0.000450641 -0.000006900 -0.000175798 ------------------------------------------------------------------- Cartesian Forces: Max 0.001807158 RMS 0.000714198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001039619 RMS 0.000290647 Search for a local minimum. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.55D-04 DEPred=-1.25D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 7.3801D-01 3.9848D-01 Trust test= 1.24D+00 RLast= 1.33D-01 DXMaxT set to 4.39D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00786 0.00952 0.01624 0.02319 0.02953 Eigenvalues --- 0.03471 0.04327 0.05818 0.05839 0.05843 Eigenvalues --- 0.06267 0.06701 0.06956 0.07071 0.07364 Eigenvalues --- 0.08029 0.08046 0.08066 0.08249 0.09425 Eigenvalues --- 0.10253 0.10528 0.11711 0.14405 0.14740 Eigenvalues --- 0.14972 0.17124 0.22099 0.36479 0.36483 Eigenvalues --- 0.36485 0.36501 0.36539 0.36615 0.36698 Eigenvalues --- 0.36699 0.36702 0.37868 0.43311 0.44800 Eigenvalues --- 0.47450 0.58704 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.71710972D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.65271 -1.55891 0.90620 Iteration 1 RMS(Cart)= 0.00409233 RMS(Int)= 0.00003374 Iteration 2 RMS(Cart)= 0.00002725 RMS(Int)= 0.00002138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06244 -0.00040 0.00004 -0.00042 -0.00038 2.06206 R2 2.65312 0.00102 0.00225 0.00102 0.00327 2.65638 R3 2.65281 0.00096 0.00218 0.00084 0.00301 2.65582 R4 2.05891 -0.00007 0.00018 0.00018 0.00036 2.05927 R5 2.05709 -0.00023 0.00014 0.00017 0.00030 2.05740 R6 3.77888 -0.00072 -0.02304 -0.01119 -0.03423 3.74465 R7 2.05890 -0.00008 0.00017 0.00017 0.00035 2.05924 R8 2.05705 -0.00023 0.00013 0.00016 0.00029 2.05734 R9 3.78097 -0.00063 -0.02243 -0.00992 -0.03235 3.74862 R10 2.06244 -0.00040 0.00005 -0.00042 -0.00037 2.06206 R11 2.65304 0.00104 0.00224 0.00104 0.00329 2.65633 R12 2.65276 0.00097 0.00216 0.00085 0.00301 2.65577 R13 2.05890 -0.00008 0.00017 0.00018 0.00035 2.05926 R14 2.05708 -0.00023 0.00013 0.00017 0.00030 2.05739 R15 2.05889 -0.00008 0.00017 0.00017 0.00034 2.05924 R16 2.05706 -0.00023 0.00013 0.00015 0.00028 2.05734 A1 2.05028 0.00010 -0.00107 0.00167 0.00065 2.05094 A2 2.05016 0.00012 -0.00109 0.00176 0.00071 2.05087 A3 2.10355 -0.00020 -0.00077 -0.00455 -0.00534 2.09821 A4 2.06867 -0.00003 -0.00167 -0.00188 -0.00354 2.06512 A5 2.06398 0.00001 -0.00156 -0.00151 -0.00314 2.06084 A6 1.80080 -0.00002 0.00239 0.00282 0.00524 1.80604 A7 1.96941 -0.00004 -0.00278 -0.00113 -0.00394 1.96547 A8 1.78481 -0.00021 0.00386 -0.00016 0.00369 1.78850 A9 1.69107 0.00032 0.00334 0.00467 0.00800 1.69907 A10 2.06893 -0.00003 -0.00158 -0.00182 -0.00339 2.06554 A11 2.06432 0.00001 -0.00150 -0.00146 -0.00302 2.06130 A12 1.80024 -0.00002 0.00224 0.00271 0.00498 1.80523 A13 1.96959 -0.00003 -0.00272 -0.00104 -0.00379 1.96580 A14 1.78436 -0.00019 0.00374 -0.00004 0.00369 1.78805 A15 1.69081 0.00030 0.00329 0.00435 0.00764 1.69845 A16 2.05017 0.00012 -0.00111 0.00172 0.00066 2.05083 A17 2.05018 0.00013 -0.00109 0.00175 0.00070 2.05088 A18 2.10375 -0.00024 -0.00070 -0.00463 -0.00535 2.09841 A19 1.80054 0.00000 0.00233 0.00293 0.00529 1.80583 A20 1.78476 -0.00022 0.00385 -0.00013 0.00371 1.78847 A21 1.69101 0.00033 0.00333 0.00470 0.00804 1.69904 A22 2.06869 -0.00003 -0.00168 -0.00191 -0.00358 2.06511 A23 2.06420 0.00000 -0.00152 -0.00160 -0.00319 2.06101 A24 1.96940 -0.00003 -0.00276 -0.00112 -0.00391 1.96549 A25 1.80013 -0.00001 0.00221 0.00275 0.00499 1.80512 A26 1.78459 -0.00021 0.00381 -0.00013 0.00366 1.78826 A27 1.69078 0.00030 0.00325 0.00435 0.00759 1.69837 A28 2.06892 -0.00003 -0.00159 -0.00182 -0.00340 2.06552 A29 2.06430 0.00001 -0.00150 -0.00144 -0.00300 2.06130 A30 1.96958 -0.00003 -0.00271 -0.00103 -0.00377 1.96581 D1 0.39068 -0.00021 0.00872 0.00012 0.00884 0.39953 D2 2.87833 -0.00031 -0.00176 -0.00748 -0.00923 2.86910 D3 -1.56508 0.00007 0.00313 -0.00072 0.00241 -1.56267 D4 3.10488 -0.00014 0.00131 -0.00227 -0.00095 3.10392 D5 -0.69067 -0.00024 -0.00917 -0.00988 -0.01902 -0.70969 D6 1.14911 0.00015 -0.00428 -0.00311 -0.00739 1.14172 D7 -0.38981 0.00021 -0.00849 0.00003 -0.00846 -0.39827 D8 -2.87878 0.00030 0.00165 0.00731 0.00895 -2.86983 D9 1.56515 -0.00006 -0.00311 0.00097 -0.00213 1.56302 D10 -3.10404 0.00013 -0.00109 0.00244 0.00135 -3.10269 D11 0.69018 0.00023 0.00905 0.00972 0.01876 0.70894 D12 -1.14907 -0.00013 0.00429 0.00339 0.00768 -1.14140 D13 -0.93901 -0.00026 0.00139 -0.00277 -0.00138 -0.94040 D14 -3.09545 -0.00013 0.00059 -0.00182 -0.00123 -3.09667 D15 1.17652 -0.00015 0.00159 -0.00202 -0.00043 1.17609 D16 -3.09554 -0.00013 0.00055 -0.00180 -0.00124 -3.09678 D17 1.03121 -0.00001 -0.00025 -0.00085 -0.00108 1.03013 D18 -0.98001 -0.00002 0.00074 -0.00104 -0.00028 -0.98029 D19 1.17638 -0.00014 0.00157 -0.00196 -0.00039 1.17598 D20 -0.98006 -0.00001 0.00076 -0.00102 -0.00023 -0.98029 D21 -2.99128 -0.00003 0.00176 -0.00121 0.00056 -2.99071 D22 0.93949 0.00026 -0.00127 0.00239 0.00113 0.94061 D23 3.09593 0.00013 -0.00045 0.00147 0.00101 3.09695 D24 -1.17596 0.00014 -0.00142 0.00165 0.00022 -1.17574 D25 3.09589 0.00013 -0.00045 0.00149 0.00103 3.09692 D26 -1.03085 0.00001 0.00037 0.00056 0.00092 -1.02993 D27 0.98045 0.00002 -0.00060 0.00074 0.00012 0.98057 D28 -1.17603 0.00014 -0.00145 0.00168 0.00023 -1.17580 D29 0.98042 0.00002 -0.00062 0.00075 0.00011 0.98053 D30 2.99172 0.00002 -0.00160 0.00093 -0.00068 2.99104 D31 -1.56523 0.00008 0.00305 -0.00067 0.00238 -1.56285 D32 0.39031 -0.00020 0.00859 0.00026 0.00885 0.39917 D33 2.87832 -0.00032 -0.00181 -0.00752 -0.00931 2.86901 D34 1.14925 0.00014 -0.00428 -0.00317 -0.00744 1.14180 D35 3.10480 -0.00014 0.00125 -0.00223 -0.00097 3.10382 D36 -0.69038 -0.00025 -0.00914 -0.01001 -0.01913 -0.70951 D37 1.56519 -0.00006 -0.00306 0.00098 -0.00208 1.56311 D38 -0.38998 0.00021 -0.00850 0.00012 -0.00838 -0.39836 D39 -2.87886 0.00030 0.00163 0.00735 0.00897 -2.86989 D40 -1.14929 -0.00013 0.00428 0.00348 0.00775 -1.14153 D41 -3.10446 0.00015 -0.00116 0.00262 0.00146 -3.10300 D42 0.68985 0.00023 0.00897 0.00985 0.01880 0.70865 Item Value Threshold Converged? Maximum Force 0.001040 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.016870 0.001800 NO RMS Displacement 0.004094 0.001200 NO Predicted change in Energy=-3.176442D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431406 -0.002018 0.269776 2 1 0 1.809415 -0.002710 1.293404 3 6 0 0.960915 1.217297 -0.247808 4 1 0 1.321226 2.142759 0.200726 5 1 0 0.826437 1.298857 -1.325114 6 6 0 0.958617 -1.219861 -0.248374 7 1 0 1.315943 -2.146484 0.200118 8 1 0 0.823150 -1.300797 -1.325575 9 6 0 -1.431233 0.001960 -0.269725 10 1 0 -1.809284 0.002542 -1.293340 11 6 0 -0.957621 1.219948 0.248060 12 1 0 -1.315346 2.146395 -0.200497 13 1 0 -0.822888 1.301152 1.325357 14 6 0 -0.961913 -1.217298 0.248183 15 1 0 -1.321971 -2.142803 -0.200421 16 1 0 -0.826582 -1.298787 1.325360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091195 0.000000 3 C 1.405697 2.140959 0.000000 4 H 2.148715 2.456687 1.089718 0.000000 5 H 2.145213 3.084958 1.088727 1.812505 0.000000 6 C 1.405401 2.140653 2.437160 3.411802 2.742405 7 H 2.148702 2.456533 3.411995 4.289246 3.799516 8 H 2.145215 3.084931 2.742510 3.799441 2.599656 9 C 2.913036 3.597943 2.683262 3.518576 2.809424 10 H 3.597975 4.448174 3.200433 4.075887 2.937426 11 C 2.683491 3.200645 1.981583 2.459058 2.379909 12 H 3.518733 4.076092 2.459029 2.666928 2.563264 13 H 2.809687 2.937702 2.379881 2.563264 3.121743 14 C 2.684278 3.201245 3.141740 4.062630 3.464751 15 H 3.519252 4.076407 4.062523 5.051085 4.210181 16 H 2.809693 2.937570 3.464200 4.209765 4.062665 6 7 8 9 10 6 C 0.000000 7 H 1.089705 0.000000 8 H 1.088698 1.812669 0.000000 9 C 2.684155 3.519025 2.809668 0.000000 10 H 3.201172 4.076245 2.937591 1.091197 0.000000 11 C 3.141828 4.062543 3.464336 1.405669 2.140869 12 H 4.062620 5.051038 4.209762 2.148679 2.456498 13 H 3.464953 4.210339 4.062883 2.145290 3.084953 14 C 1.983686 2.460553 2.381204 1.405375 2.140640 15 H 2.460733 2.668152 2.564467 2.148663 2.456512 16 H 2.381135 2.564209 3.122351 2.145191 3.084923 11 12 13 14 15 11 C 0.000000 12 H 1.089713 0.000000 13 H 1.088722 1.812507 0.000000 14 C 2.437250 3.411841 2.742667 0.000000 15 H 3.412035 4.289203 3.799725 1.089701 0.000000 16 H 2.742586 3.799528 2.599942 1.088699 1.812673 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 -1.432887 -0.000747 0.261651 2 1 0 -1.816688 -0.000872 1.283122 3 6 0 -0.957133 -1.219111 -0.253356 4 1 0 -1.318202 -2.145302 0.193057 5 1 0 -0.816401 -1.300316 -1.329890 6 6 0 -0.959510 1.218048 -0.253718 7 1 0 -1.321148 2.143943 0.192817 8 1 0 -0.818101 1.299340 -1.330128 9 6 0 1.432763 0.000817 -0.261630 10 1 0 1.816605 0.001052 -1.283088 11 6 0 0.958565 -1.218124 0.253368 12 1 0 1.320603 -2.143842 -0.193229 13 1 0 0.817890 -1.299682 1.329879 14 6 0 0.958178 1.219126 0.253707 15 1 0 1.318994 2.145361 -0.192778 16 1 0 0.816593 1.300259 1.330107 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5146365 4.0414090 2.4488553 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3532678008 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\Transition States\chair_boat\chair_ts_g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000975 0.000046 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556951728 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0102 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 0.000077126 -0.000104045 0.001366148 2 1 0.000292982 0.000007211 -0.000453494 3 6 -0.000760620 0.000636314 -0.000882473 4 1 -0.000305731 0.000057552 0.000091562 5 1 0.000265287 -0.000013039 0.000143910 6 6 -0.000510323 -0.000549345 -0.000858577 7 1 -0.000305289 -0.000051717 0.000093936 8 1 0.000221896 0.000015630 0.000151882 9 6 -0.000129480 -0.000099379 -0.001373696 10 1 -0.000291806 0.000001243 0.000452935 11 6 0.000806791 0.000636535 0.000878306 12 1 0.000301971 0.000057655 -0.000090473 13 1 -0.000271229 -0.000020251 -0.000140768 14 6 0.000518595 -0.000534808 0.000873545 15 1 0.000316512 -0.000055011 -0.000100331 16 1 -0.000226682 0.000015454 -0.000152412 ------------------------------------------------------------------- Cartesian Forces: Max 0.001373696 RMS 0.000486143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000844138 RMS 0.000221050 Search for a local minimum. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.46D-05 DEPred=-3.18D-05 R= 2.03D+00 TightC=F SS= 1.41D+00 RLast= 7.21D-02 DXNew= 7.3801D-01 2.1632D-01 Trust test= 2.03D+00 RLast= 7.21D-02 DXMaxT set to 4.39D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00788 0.00826 0.01623 0.02323 0.02519 Eigenvalues --- 0.03476 0.04303 0.05785 0.05822 0.05824 Eigenvalues --- 0.06281 0.06700 0.06933 0.07118 0.07152 Eigenvalues --- 0.08043 0.08063 0.08077 0.08247 0.08738 Eigenvalues --- 0.09458 0.10540 0.11763 0.14342 0.14679 Eigenvalues --- 0.15251 0.17118 0.22099 0.36479 0.36483 Eigenvalues --- 0.36485 0.36501 0.36529 0.36591 0.36698 Eigenvalues --- 0.36699 0.36702 0.36963 0.43310 0.44785 Eigenvalues --- 0.47450 0.53880 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.11158055D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.01468 -0.91801 -1.04433 0.94766 Iteration 1 RMS(Cart)= 0.00468014 RMS(Int)= 0.00006218 Iteration 2 RMS(Cart)= 0.00001800 RMS(Int)= 0.00005970 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06206 -0.00032 -0.00105 -0.00022 -0.00127 2.06079 R2 2.65638 0.00083 0.00437 -0.00040 0.00396 2.66035 R3 2.65582 0.00072 0.00413 -0.00078 0.00336 2.65918 R4 2.05927 -0.00001 0.00021 0.00013 0.00034 2.05961 R5 2.05740 -0.00018 -0.00031 0.00010 -0.00021 2.05719 R6 3.74465 -0.00053 -0.02631 -0.00365 -0.02997 3.71468 R7 2.05924 -0.00002 0.00019 0.00013 0.00032 2.05956 R8 2.05734 -0.00018 -0.00031 0.00007 -0.00024 2.05710 R9 3.74862 -0.00038 -0.02450 -0.00124 -0.02574 3.72288 R10 2.06206 -0.00032 -0.00104 -0.00023 -0.00127 2.06079 R11 2.65633 0.00084 0.00443 -0.00040 0.00402 2.66035 R12 2.65577 0.00073 0.00416 -0.00077 0.00340 2.65918 R13 2.05926 -0.00001 0.00020 0.00014 0.00035 2.05961 R14 2.05739 -0.00017 -0.00030 0.00010 -0.00020 2.05719 R15 2.05924 -0.00002 0.00019 0.00013 0.00032 2.05956 R16 2.05734 -0.00018 -0.00031 0.00007 -0.00024 2.05710 A1 2.05094 0.00003 0.00214 -0.00013 0.00218 2.05312 A2 2.05087 0.00005 0.00230 -0.00010 0.00237 2.05324 A3 2.09821 -0.00004 -0.00513 0.00028 -0.00477 2.09344 A4 2.06512 0.00008 -0.00160 0.00014 -0.00130 2.06382 A5 2.06084 -0.00001 -0.00220 -0.00031 -0.00250 2.05834 A6 1.80604 -0.00007 0.00263 0.00035 0.00300 1.80904 A7 1.96547 -0.00002 -0.00278 0.00036 -0.00232 1.96315 A8 1.78850 -0.00024 -0.00036 -0.00085 -0.00124 1.78726 A9 1.69907 0.00023 0.00768 0.00017 0.00783 1.70690 A10 2.06554 0.00007 -0.00148 0.00032 -0.00102 2.06452 A11 2.06130 0.00001 -0.00218 -0.00006 -0.00223 2.05907 A12 1.80523 -0.00007 0.00250 -0.00001 0.00253 1.80775 A13 1.96580 -0.00001 -0.00265 0.00054 -0.00202 1.96378 A14 1.78805 -0.00022 -0.00016 -0.00087 -0.00106 1.78698 A15 1.69845 0.00019 0.00724 -0.00040 0.00682 1.70527 A16 2.05083 0.00005 0.00221 -0.00011 0.00228 2.05311 A17 2.05088 0.00006 0.00227 -0.00009 0.00235 2.05323 A18 2.09841 -0.00007 -0.00524 0.00023 -0.00494 2.09347 A19 1.80583 -0.00005 0.00282 0.00037 0.00322 1.80904 A20 1.78847 -0.00024 -0.00032 -0.00084 -0.00120 1.78727 A21 1.69904 0.00023 0.00775 0.00014 0.00788 1.70692 A22 2.06511 0.00007 -0.00164 0.00016 -0.00133 2.06379 A23 2.06101 -0.00002 -0.00238 -0.00029 -0.00268 2.05833 A24 1.96549 -0.00001 -0.00273 0.00032 -0.00232 1.96317 A25 1.80512 -0.00006 0.00257 0.00002 0.00262 1.80774 A26 1.78826 -0.00023 -0.00031 -0.00090 -0.00125 1.78701 A27 1.69837 0.00019 0.00721 -0.00035 0.00685 1.70522 A28 2.06552 0.00007 -0.00149 0.00034 -0.00101 2.06451 A29 2.06130 0.00000 -0.00215 -0.00007 -0.00221 2.05909 A30 1.96581 -0.00001 -0.00261 0.00050 -0.00201 1.96380 D1 0.39953 -0.00025 -0.00182 -0.00113 -0.00289 0.39664 D2 2.86910 -0.00019 -0.01236 -0.00069 -0.01306 2.85603 D3 -1.56267 0.00005 -0.00238 -0.00039 -0.00278 -1.56546 D4 3.10392 -0.00013 -0.00179 -0.00106 -0.00279 3.10113 D5 -0.70969 -0.00006 -0.01233 -0.00061 -0.01296 -0.72265 D6 1.14172 0.00017 -0.00235 -0.00032 -0.00268 1.13904 D7 -0.39827 0.00026 0.00199 0.00170 0.00364 -0.39463 D8 -2.86983 0.00016 0.01216 0.00027 0.01245 -2.85738 D9 1.56302 -0.00002 0.00277 0.00078 0.00356 1.56657 D10 -3.10269 0.00014 0.00200 0.00164 0.00358 -3.09910 D11 0.70894 0.00004 0.01216 0.00020 0.01239 0.72133 D12 -1.14140 -0.00014 0.00277 0.00072 0.00350 -1.13790 D13 -0.94040 -0.00012 -0.00354 0.00029 -0.00329 -0.94369 D14 -3.09667 -0.00007 -0.00298 0.00031 -0.00266 -3.09933 D15 1.17609 -0.00007 -0.00246 0.00014 -0.00233 1.17376 D16 -3.09678 -0.00007 -0.00294 0.00035 -0.00258 -3.09936 D17 1.03013 -0.00003 -0.00237 0.00038 -0.00195 1.02818 D18 -0.98029 -0.00002 -0.00186 0.00020 -0.00162 -0.98191 D19 1.17598 -0.00006 -0.00234 0.00012 -0.00222 1.17376 D20 -0.98029 -0.00002 -0.00178 0.00015 -0.00159 -0.98188 D21 -2.99071 -0.00001 -0.00127 -0.00003 -0.00126 -2.99197 D22 0.94061 0.00012 0.00292 -0.00063 0.00233 0.94294 D23 3.09695 0.00007 0.00241 -0.00064 0.00177 3.09871 D24 -1.17574 0.00006 0.00187 -0.00044 0.00143 -1.17431 D25 3.09692 0.00007 0.00246 -0.00065 0.00180 3.09872 D26 -1.02993 0.00003 0.00195 -0.00066 0.00124 -1.02869 D27 0.98057 0.00002 0.00140 -0.00046 0.00091 0.98148 D28 -1.17580 0.00006 0.00191 -0.00042 0.00149 -1.17431 D29 0.98053 0.00002 0.00140 -0.00043 0.00093 0.98147 D30 2.99104 0.00001 0.00086 -0.00023 0.00060 2.99163 D31 -1.56285 0.00005 -0.00233 -0.00034 -0.00267 -1.56553 D32 0.39917 -0.00024 -0.00161 -0.00105 -0.00260 0.39656 D33 2.86901 -0.00019 -0.01244 -0.00062 -0.01308 2.85594 D34 1.14180 0.00017 -0.00250 -0.00029 -0.00279 1.13901 D35 3.10382 -0.00013 -0.00178 -0.00100 -0.00272 3.10110 D36 -0.70951 -0.00007 -0.01260 -0.00058 -0.01320 -0.72271 D37 1.56311 -0.00003 0.00280 0.00073 0.00354 1.56665 D38 -0.39836 0.00027 0.00217 0.00167 0.00378 -0.39457 D39 -2.86989 0.00017 0.01221 0.00029 0.01252 -2.85737 D40 -1.14153 -0.00014 0.00298 0.00068 0.00368 -1.13786 D41 -3.10300 0.00015 0.00235 0.00162 0.00392 -3.09908 D42 0.70865 0.00005 0.01238 0.00025 0.01266 0.72131 Item Value Threshold Converged? Maximum Force 0.000844 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.016787 0.001800 NO RMS Displacement 0.004681 0.001200 NO Predicted change in Energy=-2.196822D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429172 -0.001966 0.271419 2 1 0 1.812382 -0.002348 1.292394 3 6 0 0.953031 1.217272 -0.246881 4 1 0 1.312416 2.143629 0.200985 5 1 0 0.825849 1.298123 -1.325016 6 6 0 0.951861 -1.219893 -0.247212 7 1 0 1.308280 -2.147199 0.201000 8 1 0 0.823143 -1.300434 -1.325142 9 6 0 -1.429132 0.002014 -0.271375 10 1 0 -1.812404 0.002838 -1.292327 11 6 0 -0.949619 1.219870 0.247072 12 1 0 -1.306463 2.147249 -0.200707 13 1 0 -0.822236 1.300242 1.325219 14 6 0 -0.955190 -1.217311 0.247054 15 1 0 -1.314185 -2.143546 -0.201312 16 1 0 -0.826635 -1.298386 1.324961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090523 0.000000 3 C 1.407795 2.143671 0.000000 4 H 2.149923 2.458935 1.089899 0.000000 5 H 2.145422 3.084690 1.088617 1.811163 0.000000 6 C 1.407178 2.143198 2.437165 3.412355 2.741887 7 H 2.149791 2.458790 3.412692 4.290831 3.798909 8 H 2.145297 3.084659 2.741963 3.798688 2.598559 9 C 2.909389 3.599000 2.674351 3.510801 2.806242 10 H 3.599047 4.451953 3.196160 4.071544 2.939253 11 C 2.674345 3.196117 1.965724 2.443820 2.372735 12 H 3.510801 4.071525 2.443829 2.649509 2.555746 13 H 2.806257 2.939223 2.372753 2.555767 3.120887 14 C 2.676348 3.198176 3.132487 4.054637 3.459900 15 H 3.512243 4.073243 4.054311 5.043882 4.205656 16 H 2.807013 2.940270 3.459254 4.205512 4.061397 6 7 8 9 10 6 C 0.000000 7 H 1.089874 0.000000 8 H 1.088572 1.811485 0.000000 9 C 2.676335 3.512218 2.807051 0.000000 10 H 3.198202 4.073248 2.940357 1.090524 0.000000 11 C 3.132472 4.054304 3.459259 1.407797 2.143669 12 H 4.054606 5.043861 4.205484 2.149901 2.458884 13 H 3.459919 4.205689 4.061429 2.145421 3.084678 14 C 1.970063 2.447470 2.375116 1.407175 2.143192 15 H 2.447490 2.653147 2.557733 2.149779 2.458760 16 H 2.375066 2.557662 3.121669 2.145305 3.084660 11 12 13 14 15 11 C 0.000000 12 H 1.089897 0.000000 13 H 1.088617 1.811172 0.000000 14 C 2.437187 3.412352 2.741932 0.000000 15 H 3.412700 4.290801 3.798945 1.089872 0.000000 16 H 2.742003 3.798723 2.598632 1.088570 1.811494 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 -1.431168 0.000111 0.260580 2 1 0 -1.822097 -0.000071 1.278624 3 6 0 -0.949548 -1.218477 -0.254174 4 1 0 -1.311122 -2.145327 0.190902 5 1 0 -0.814103 -1.299089 -1.331321 6 6 0 -0.951511 1.218687 -0.254349 7 1 0 -1.312506 2.145503 0.191207 8 1 0 -0.814739 1.299469 -1.331269 9 6 0 1.431166 -0.000155 -0.260558 10 1 0 1.822158 -0.000415 -1.278580 11 6 0 0.949309 -1.218663 0.254170 12 1 0 1.310726 -2.145551 -0.190950 13 1 0 0.813871 -1.299275 1.331317 14 6 0 0.951745 1.218523 0.254341 15 1 0 1.312933 2.145250 -0.191238 16 1 0 0.814928 1.299357 1.331249 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147362 4.0707381 2.4594268 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6272550527 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\Transition States\chair_boat\chair_ts_g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000867 0.000321 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556983917 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0102 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 0.000038909 -0.000196481 -0.000000978 2 1 0.000024901 0.000001622 -0.000007926 3 6 -0.000289250 0.000099331 0.000014270 4 1 0.000004155 -0.000016814 0.000006589 5 1 0.000050482 0.000011520 -0.000000144 6 6 0.000275787 0.000093888 -0.000009290 7 1 -0.000036425 0.000017717 0.000024329 8 1 -0.000031209 -0.000011556 0.000022914 9 6 -0.000042742 -0.000193230 -0.000001504 10 1 -0.000023088 0.000001293 0.000007906 11 6 0.000285589 0.000092835 -0.000014795 12 1 -0.000003821 -0.000014225 -0.000004724 13 1 -0.000048231 0.000013114 -0.000000016 14 6 -0.000269746 0.000097266 0.000008413 15 1 0.000036647 0.000015878 -0.000023357 16 1 0.000028043 -0.000012156 -0.000021685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289250 RMS 0.000096299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165677 RMS 0.000037459 Search for a local minimum. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.22D-05 DEPred=-2.20D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 5.94D-02 DXNew= 7.3801D-01 1.7828D-01 Trust test= 1.47D+00 RLast= 5.94D-02 DXMaxT set to 4.39D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00790 0.00887 0.01653 0.02040 0.02323 Eigenvalues --- 0.03475 0.04293 0.05794 0.05827 0.05857 Eigenvalues --- 0.06280 0.06427 0.06795 0.06911 0.07153 Eigenvalues --- 0.07818 0.08054 0.08076 0.08116 0.08377 Eigenvalues --- 0.09472 0.10613 0.11788 0.14328 0.14667 Eigenvalues --- 0.15019 0.17096 0.22095 0.36285 0.36479 Eigenvalues --- 0.36483 0.36485 0.36501 0.36628 0.36698 Eigenvalues --- 0.36699 0.36702 0.37210 0.43298 0.44762 Eigenvalues --- 0.47450 0.51704 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.38371820D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93616 0.20421 -0.16256 -0.01376 0.03596 Iteration 1 RMS(Cart)= 0.00042397 RMS(Int)= 0.00000445 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06079 0.00000 -0.00003 -0.00001 -0.00004 2.06075 R2 2.66035 0.00012 0.00019 0.00025 0.00044 2.66078 R3 2.65918 -0.00011 0.00020 -0.00026 -0.00007 2.65912 R4 2.05961 -0.00001 0.00001 -0.00001 0.00000 2.05961 R5 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R6 3.71468 -0.00014 -0.00114 -0.00206 -0.00319 3.71149 R7 2.05956 -0.00002 0.00001 -0.00003 -0.00002 2.05954 R8 2.05710 -0.00002 0.00000 -0.00004 -0.00004 2.05707 R9 3.72288 0.00017 -0.00118 0.00133 0.00015 3.72303 R10 2.06079 0.00000 -0.00003 -0.00002 -0.00004 2.06075 R11 2.66035 0.00011 0.00019 0.00025 0.00044 2.66079 R12 2.65918 -0.00010 0.00020 -0.00026 -0.00006 2.65912 R13 2.05961 -0.00001 0.00001 -0.00001 0.00000 2.05961 R14 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 R15 2.05956 -0.00002 0.00001 -0.00003 -0.00002 2.05954 R16 2.05710 -0.00002 0.00000 -0.00003 -0.00003 2.05707 A1 2.05312 0.00000 0.00012 -0.00012 0.00002 2.05314 A2 2.05324 0.00001 0.00013 -0.00008 0.00007 2.05331 A3 2.09344 -0.00002 -0.00039 0.00016 -0.00022 2.09322 A4 2.06382 -0.00001 -0.00017 -0.00022 -0.00038 2.06344 A5 2.05834 -0.00002 -0.00013 -0.00008 -0.00022 2.05812 A6 1.80904 0.00003 0.00021 0.00043 0.00065 1.80969 A7 1.96315 0.00000 -0.00018 -0.00011 -0.00028 1.96287 A8 1.78726 -0.00001 0.00008 -0.00006 0.00002 1.78728 A9 1.70690 0.00002 0.00043 0.00026 0.00069 1.70759 A10 2.06452 -0.00001 -0.00018 0.00009 -0.00008 2.06444 A11 2.05907 0.00003 -0.00014 0.00024 0.00010 2.05917 A12 1.80775 0.00000 0.00022 -0.00010 0.00013 1.80789 A13 1.96378 0.00001 -0.00018 0.00015 -0.00002 1.96376 A14 1.78698 0.00000 0.00009 -0.00019 -0.00010 1.78688 A15 1.70527 -0.00005 0.00044 -0.00047 -0.00002 1.70525 A16 2.05311 0.00000 0.00013 -0.00011 0.00003 2.05314 A17 2.05323 0.00001 0.00013 -0.00007 0.00007 2.05331 A18 2.09347 -0.00002 -0.00039 0.00015 -0.00024 2.09323 A19 1.80904 0.00003 0.00022 0.00043 0.00065 1.80969 A20 1.78727 -0.00001 0.00008 -0.00007 0.00001 1.78729 A21 1.70692 0.00002 0.00044 0.00024 0.00068 1.70760 A22 2.06379 -0.00001 -0.00018 -0.00020 -0.00036 2.06342 A23 2.05833 -0.00002 -0.00014 -0.00007 -0.00021 2.05812 A24 1.96317 0.00000 -0.00017 -0.00012 -0.00029 1.96288 A25 1.80774 0.00000 0.00023 -0.00009 0.00014 1.80789 A26 1.78701 0.00000 0.00009 -0.00020 -0.00011 1.78689 A27 1.70522 -0.00004 0.00044 -0.00043 0.00000 1.70522 A28 2.06451 -0.00001 -0.00018 0.00009 -0.00008 2.06443 A29 2.05909 0.00003 -0.00014 0.00023 0.00009 2.05918 A30 1.96380 0.00001 -0.00018 0.00013 -0.00004 1.96376 D1 0.39664 0.00001 0.00014 0.00003 0.00017 0.39680 D2 2.85603 -0.00003 -0.00063 -0.00063 -0.00126 2.85477 D3 -1.56546 0.00001 -0.00002 -0.00008 -0.00011 -1.56557 D4 3.10113 0.00001 -0.00008 -0.00007 -0.00015 3.10098 D5 -0.72265 -0.00004 -0.00085 -0.00073 -0.00158 -0.72423 D6 1.13904 0.00000 -0.00025 -0.00018 -0.00043 1.13861 D7 -0.39463 0.00003 -0.00016 0.00083 0.00067 -0.39397 D8 -2.85738 -0.00001 0.00064 0.00005 0.00069 -2.85669 D9 1.56657 0.00003 0.00002 0.00057 0.00060 1.56717 D10 -3.09910 0.00004 0.00006 0.00094 0.00100 -3.09810 D11 0.72133 0.00000 0.00086 0.00016 0.00102 0.72236 D12 -1.13790 0.00004 0.00024 0.00069 0.00093 -1.13697 D13 -0.94369 0.00000 -0.00022 0.00016 -0.00007 -0.94376 D14 -3.09933 0.00001 -0.00017 0.00023 0.00006 -3.09927 D15 1.17376 0.00000 -0.00015 0.00030 0.00015 1.17392 D16 -3.09936 0.00001 -0.00017 0.00025 0.00008 -3.09929 D17 1.02818 0.00001 -0.00012 0.00032 0.00020 1.02838 D18 -0.98191 0.00001 -0.00010 0.00039 0.00030 -0.98161 D19 1.17376 0.00000 -0.00015 0.00030 0.00015 1.17392 D20 -0.98188 0.00001 -0.00009 0.00037 0.00028 -0.98160 D21 -2.99197 0.00000 -0.00007 0.00044 0.00038 -2.99159 D22 0.94294 0.00002 0.00021 -0.00051 -0.00029 0.94264 D23 3.09871 0.00001 0.00016 -0.00053 -0.00037 3.09835 D24 -1.17431 0.00000 0.00014 -0.00057 -0.00044 -1.17474 D25 3.09872 0.00001 0.00017 -0.00054 -0.00037 3.09835 D26 -1.02869 0.00000 0.00012 -0.00056 -0.00045 -1.02913 D27 0.98148 0.00000 0.00009 -0.00060 -0.00051 0.98097 D28 -1.17431 0.00000 0.00014 -0.00057 -0.00043 -1.17474 D29 0.98147 0.00000 0.00009 -0.00059 -0.00050 0.98096 D30 2.99163 -0.00001 0.00007 -0.00063 -0.00057 2.99106 D31 -1.56553 0.00001 -0.00003 -0.00006 -0.00008 -1.56561 D32 0.39656 0.00001 0.00014 0.00005 0.00020 0.39676 D33 2.85594 -0.00003 -0.00063 -0.00058 -0.00122 2.85472 D34 1.13901 0.00000 -0.00025 -0.00017 -0.00042 1.13859 D35 3.10110 0.00001 -0.00009 -0.00006 -0.00014 3.10097 D36 -0.72271 -0.00003 -0.00086 -0.00069 -0.00155 -0.72426 D37 1.56665 0.00003 0.00003 0.00054 0.00057 1.56722 D38 -0.39457 0.00003 -0.00015 0.00080 0.00064 -0.39393 D39 -2.85737 -0.00001 0.00064 0.00006 0.00070 -2.85667 D40 -1.13786 0.00004 0.00026 0.00066 0.00091 -1.13694 D41 -3.09908 0.00004 0.00008 0.00092 0.00099 -3.09809 D42 0.72131 0.00000 0.00087 0.00018 0.00105 0.72235 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.001582 0.001800 YES RMS Displacement 0.000424 0.001200 YES Predicted change in Energy=-5.905988D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4078 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.4072 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.0899 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0886 -DE/DX = 0.0 ! ! R6 R(3,11) 1.9657 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(6,14) 1.9701 -DE/DX = 0.0002 ! ! R10 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4078 -DE/DX = 0.0001 ! ! R12 R(9,14) 1.4072 -DE/DX = -0.0001 ! ! R13 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6351 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.642 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.9452 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2484 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9341 -DE/DX = 0.0 ! ! A6 A(1,3,11) 103.6504 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.4803 -DE/DX = 0.0 ! ! A8 A(4,3,11) 102.4026 -DE/DX = 0.0 ! ! A9 A(5,3,11) 97.7982 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.2885 -DE/DX = 0.0 ! ! A11 A(1,6,8) 117.9761 -DE/DX = 0.0 ! ! A12 A(1,6,14) 103.5767 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.5164 -DE/DX = 0.0 ! ! A14 A(7,6,14) 102.3865 -DE/DX = 0.0 ! ! A15 A(8,6,14) 97.7048 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.6346 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.6417 -DE/DX = 0.0 ! ! A18 A(11,9,14) 119.9471 -DE/DX = 0.0 ! ! A19 A(3,11,9) 103.6506 -DE/DX = 0.0 ! ! A20 A(3,11,12) 102.4033 -DE/DX = 0.0 ! ! A21 A(3,11,13) 97.7994 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.2463 -DE/DX = 0.0 ! ! A23 A(9,11,13) 117.9338 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.4815 -DE/DX = 0.0 ! ! A25 A(6,14,9) 103.576 -DE/DX = 0.0 ! ! A26 A(6,14,15) 102.3879 -DE/DX = 0.0 ! ! A27 A(6,14,16) 97.7017 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.2878 -DE/DX = 0.0 ! ! A29 A(9,14,16) 117.9772 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.5176 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 22.7255 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 163.6387 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -89.6941 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.6819 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -41.405 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 65.2623 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -22.6108 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -163.716 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 89.7581 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -177.5655 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 41.3293 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) -65.1966 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) -54.0694 -DE/DX = 0.0 ! ! D14 D(1,3,11,12) -177.5785 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) 67.2517 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) -177.5804 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) 58.9105 -DE/DX = 0.0 ! ! D18 D(4,3,11,13) -56.2593 -DE/DX = 0.0 ! ! D19 D(5,3,11,9) 67.2515 -DE/DX = 0.0 ! ! D20 D(5,3,11,12) -56.2575 -DE/DX = 0.0 ! ! D21 D(5,3,11,13) -171.4273 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) 54.0263 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) 177.5432 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) -67.2828 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) 177.5437 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -58.9394 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.2346 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) -67.283 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.234 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 171.408 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) -89.6981 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 22.7215 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 163.6331 -DE/DX = 0.0 ! ! D34 D(14,9,11,3) 65.2605 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.6801 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -41.4082 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) 89.7625 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -22.6073 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -163.7153 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) -65.1944 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -177.5642 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 41.3278 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429172 -0.001966 0.271419 2 1 0 1.812382 -0.002348 1.292394 3 6 0 0.953031 1.217272 -0.246881 4 1 0 1.312416 2.143629 0.200985 5 1 0 0.825849 1.298123 -1.325016 6 6 0 0.951861 -1.219893 -0.247212 7 1 0 1.308280 -2.147199 0.201000 8 1 0 0.823143 -1.300434 -1.325142 9 6 0 -1.429132 0.002014 -0.271375 10 1 0 -1.812404 0.002838 -1.292327 11 6 0 -0.949619 1.219870 0.247072 12 1 0 -1.306463 2.147249 -0.200707 13 1 0 -0.822236 1.300242 1.325219 14 6 0 -0.955190 -1.217311 0.247054 15 1 0 -1.314185 -2.143546 -0.201312 16 1 0 -0.826635 -1.298386 1.324961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090523 0.000000 3 C 1.407795 2.143671 0.000000 4 H 2.149923 2.458935 1.089899 0.000000 5 H 2.145422 3.084690 1.088617 1.811163 0.000000 6 C 1.407178 2.143198 2.437165 3.412355 2.741887 7 H 2.149791 2.458790 3.412692 4.290831 3.798909 8 H 2.145297 3.084659 2.741963 3.798688 2.598559 9 C 2.909389 3.599000 2.674351 3.510801 2.806242 10 H 3.599047 4.451953 3.196160 4.071544 2.939253 11 C 2.674345 3.196117 1.965724 2.443820 2.372735 12 H 3.510801 4.071525 2.443829 2.649509 2.555746 13 H 2.806257 2.939223 2.372753 2.555767 3.120887 14 C 2.676348 3.198176 3.132487 4.054637 3.459900 15 H 3.512243 4.073243 4.054311 5.043882 4.205656 16 H 2.807013 2.940270 3.459254 4.205512 4.061397 6 7 8 9 10 6 C 0.000000 7 H 1.089874 0.000000 8 H 1.088572 1.811485 0.000000 9 C 2.676335 3.512218 2.807051 0.000000 10 H 3.198202 4.073248 2.940357 1.090524 0.000000 11 C 3.132472 4.054304 3.459259 1.407797 2.143669 12 H 4.054606 5.043861 4.205484 2.149901 2.458884 13 H 3.459919 4.205689 4.061429 2.145421 3.084678 14 C 1.970063 2.447470 2.375116 1.407175 2.143192 15 H 2.447490 2.653147 2.557733 2.149779 2.458760 16 H 2.375066 2.557662 3.121669 2.145305 3.084660 11 12 13 14 15 11 C 0.000000 12 H 1.089897 0.000000 13 H 1.088617 1.811172 0.000000 14 C 2.437187 3.412352 2.741932 0.000000 15 H 3.412700 4.290801 3.798945 1.089872 0.000000 16 H 2.742003 3.798723 2.598632 1.088570 1.811494 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 -1.431168 0.000111 0.260580 2 1 0 -1.822097 -0.000071 1.278624 3 6 0 -0.949548 -1.218477 -0.254174 4 1 0 -1.311122 -2.145327 0.190902 5 1 0 -0.814103 -1.299089 -1.331321 6 6 0 -0.951511 1.218687 -0.254349 7 1 0 -1.312506 2.145503 0.191207 8 1 0 -0.814739 1.299469 -1.331269 9 6 0 1.431166 -0.000155 -0.260558 10 1 0 1.822158 -0.000415 -1.278580 11 6 0 0.949309 -1.218663 0.254170 12 1 0 1.310726 -2.145551 -0.190950 13 1 0 0.813871 -1.299275 1.331317 14 6 0 0.951745 1.218523 0.254341 15 1 0 1.312933 2.145250 -0.191238 16 1 0 0.814928 1.299357 1.331249 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147362 4.0707381 2.4594268 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18660 -10.18658 -10.18652 -10.18650 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69939 -0.62958 Alpha occ. eigenvalues -- -0.55615 -0.54157 -0.46975 -0.44895 -0.43220 Alpha occ. eigenvalues -- -0.40022 -0.37182 -0.36420 -0.35732 -0.34742 Alpha occ. eigenvalues -- -0.33454 -0.26409 -0.19352 Alpha virt. eigenvalues -- -0.01117 0.06345 0.10949 0.11180 0.13038 Alpha virt. eigenvalues -- 0.14646 0.15188 0.15429 0.18915 0.19154 Alpha virt. eigenvalues -- 0.19789 0.19920 0.22330 0.30421 0.31672 Alpha virt. eigenvalues -- 0.35240 0.35280 0.50255 0.51121 0.51635 Alpha virt. eigenvalues -- 0.52407 0.57505 0.57624 0.60943 0.62532 Alpha virt. eigenvalues -- 0.63435 0.64907 0.66883 0.74333 0.74738 Alpha virt. eigenvalues -- 0.79559 0.80640 0.81021 0.83909 0.85955 Alpha virt. eigenvalues -- 0.86131 0.87829 0.90602 0.93793 0.94173 Alpha virt. eigenvalues -- 0.94265 0.96056 0.97653 1.04821 1.16435 Alpha virt. eigenvalues -- 1.17971 1.22354 1.24482 1.37507 1.39583 Alpha virt. eigenvalues -- 1.40564 1.52918 1.56352 1.58539 1.71486 Alpha virt. eigenvalues -- 1.73388 1.74587 1.80021 1.80958 1.89187 Alpha virt. eigenvalues -- 1.95350 2.01549 2.04010 2.08507 2.08582 Alpha virt. eigenvalues -- 2.09140 2.24264 2.24546 2.26395 2.27471 Alpha virt. eigenvalues -- 2.28700 2.29590 2.31007 2.47291 2.51657 Alpha virt. eigenvalues -- 2.58627 2.59381 2.76198 2.79168 2.81315 Alpha virt. eigenvalues -- 2.84721 4.14474 4.25302 4.26657 4.42169 Alpha virt. eigenvalues -- 4.42287 4.50739 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831477 0.377853 0.552136 -0.028078 -0.033092 0.553670 2 H 0.377853 0.616920 -0.053293 -0.007251 0.005618 -0.053253 3 C 0.552136 -0.053293 5.092167 0.359582 0.375359 -0.047580 4 H -0.028078 -0.007251 0.359582 0.577343 -0.041683 0.005474 5 H -0.033092 0.005618 0.375359 -0.041683 0.575721 -0.008061 6 C 0.553670 -0.053253 -0.047580 0.005474 -0.008061 5.092141 7 H -0.028094 -0.007268 0.005477 -0.000204 -0.000121 0.359572 8 H -0.033114 0.005621 -0.008073 -0.000121 0.004821 0.375407 9 C -0.055289 -0.000546 -0.040142 0.002179 -0.007660 -0.039972 10 H -0.000546 0.000027 -0.001125 -0.000049 0.001533 -0.001127 11 C -0.040144 -0.001125 0.149715 -0.009495 -0.023499 -0.021650 12 H 0.002179 -0.000049 -0.009494 -0.000794 -0.002095 0.000565 13 H -0.007661 0.001533 -0.023499 -0.002095 0.002424 -0.000152 14 C -0.039972 -0.001127 -0.021648 0.000565 -0.000152 0.147614 15 H 0.002158 -0.000048 0.000563 -0.000002 -0.000044 -0.009262 16 H -0.007647 0.001523 -0.000151 -0.000044 0.000066 -0.023291 7 8 9 10 11 12 1 C -0.028094 -0.033114 -0.055289 -0.000546 -0.040144 0.002179 2 H -0.007268 0.005621 -0.000546 0.000027 -0.001125 -0.000049 3 C 0.005477 -0.008073 -0.040142 -0.001125 0.149715 -0.009494 4 H -0.000204 -0.000121 0.002179 -0.000049 -0.009495 -0.000794 5 H -0.000121 0.004821 -0.007660 0.001533 -0.023499 -0.002095 6 C 0.359572 0.375407 -0.039972 -0.001127 -0.021650 0.000565 7 H 0.577256 -0.041753 0.002158 -0.000048 0.000563 -0.000002 8 H -0.041753 0.575545 -0.007646 0.001522 -0.000151 -0.000044 9 C 0.002158 -0.007646 4.831474 0.377852 0.552136 -0.028079 10 H -0.000048 0.001522 0.377852 0.616921 -0.053293 -0.007252 11 C 0.000563 -0.000151 0.552136 -0.053293 5.092175 0.359582 12 H -0.000002 -0.000044 -0.028079 -0.007252 0.359582 0.577345 13 H -0.000044 0.000066 -0.033092 0.005618 0.375360 -0.041682 14 C -0.009264 -0.023288 0.553672 -0.053252 -0.047580 0.005474 15 H -0.000788 -0.002076 -0.028094 -0.007269 0.005477 -0.000204 16 H -0.002077 0.002396 -0.033114 0.005621 -0.008072 -0.000121 13 14 15 16 1 C -0.007661 -0.039972 0.002158 -0.007647 2 H 0.001533 -0.001127 -0.000048 0.001523 3 C -0.023499 -0.021648 0.000563 -0.000151 4 H -0.002095 0.000565 -0.000002 -0.000044 5 H 0.002424 -0.000152 -0.000044 0.000066 6 C -0.000152 0.147614 -0.009262 -0.023291 7 H -0.000044 -0.009264 -0.000788 -0.002077 8 H 0.000066 -0.023288 -0.002076 0.002396 9 C -0.033092 0.553672 -0.028094 -0.033114 10 H 0.005618 -0.053252 -0.007269 0.005621 11 C 0.375360 -0.047580 0.005477 -0.008072 12 H -0.041682 0.005474 -0.000204 -0.000121 13 H 0.575719 -0.008060 -0.000121 0.004820 14 C -0.008060 5.092130 0.359572 0.375409 15 H -0.000121 0.359572 0.577254 -0.041753 16 H 0.004820 0.375409 -0.041753 0.575545 Mulliken charges: 1 1 C -0.045836 2 H 0.114865 3 C -0.329993 4 H 0.144672 5 H 0.150864 6 C -0.330096 7 H 0.144637 8 H 0.150887 9 C -0.045835 10 H 0.114866 11 C -0.329997 12 H 0.144670 13 H 0.150864 14 C -0.330093 15 H 0.144637 16 H 0.150889 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069029 3 C -0.034457 6 C -0.034572 9 C 0.069030 11 C -0.034462 14 C -0.034567 Electronic spatial extent (au): = 571.0471 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0011 Z= 0.0000 Tot= 0.0011 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3996 YY= -35.5116 ZZ= -36.3838 XY= 0.0007 XZ= -1.6682 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3013 YY= 2.5868 ZZ= 1.7145 XY= 0.0007 XZ= -1.6682 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0006 YYY= 0.0094 ZZZ= 0.0001 XYY= 0.0000 XXY= -0.0039 XXZ= -0.0003 XZZ= -0.0001 YZZ= 0.0023 YYZ= -0.0001 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0183 YYYY= -319.7590 ZZZZ= -91.3246 XXXY= 0.0047 XXXZ= -10.1862 YYYX= 0.0014 YYYZ= 0.0011 ZZZX= -1.4164 ZZZY= 0.0001 XXYY= -111.3842 XXZZ= -73.1161 YYZZ= -70.6379 XXYZ= 0.0002 YYXZ= -3.3137 ZZXY= -0.0001 N-N= 2.306272550527D+02 E-N=-1.003389619853D+03 KE= 2.321955482136D+02 1|1| IMPERIAL COLLEGE-CHWS-288|FOpt|RB3LYP|6-31G(d)|C6H10|LH2313|27-No v-2015|0||# opt freq rb3lyp/6-31g(d)||chair_ts_guess_lh2313||0,1|C,1.4 29172343,-0.0019656997,0.2714190661|H,1.812382283,-0.0023483789,1.2923 942677|C,0.9530311385,1.2172717519,-0.2468813175|H,1.3124160212,2.1436 29317,0.2009850839|H,0.8258486912,1.2981227754,-1.3250164135|C,0.95186 1113,-1.2198931502,-0.247211721|H,1.3082799445,-2.1471992933,0.2009999 69|H,0.8231426699,-1.3004343941,-1.3251422233|C,-1.4291316589,0.002013 7242,-0.2713745395|H,-1.8124036403,0.002837805,-1.2923273812|C,-0.9496 18521,1.2198695192,0.2470723358|H,-1.3064629304,2.1472485316,-0.200706 8744|H,-0.8222360956,1.3002419427,1.325218962|C,-0.955189809,-1.217311 0569,0.2470535771|H,-1.314184917,-2.1435459605,-0.2013122418|H,-0.8266 346322,-1.2983864334,1.3249614505||Version=EM64W-G09RevD.01|State=1-A| HF=-234.5569839|RMSD=1.828e-009|RMSF=9.630e-005|Dipole=-0.0000172,0.00 04347,-0.0000065|Quadrupole=-3.2164193,1.9231971,1.2932222,0.007028,1. 2062431,-0.0016461|PG=C01 [X(C6H10)]||@ BE NOT THE FIRST BY WHOM THE NEW ARE TRIED, NOR YET THE THE LAST TO LAY THE OLD ASIDE. -- ALEXANDER POPE Job cpu time: 0 days 0 hours 1 minutes 24.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 27 20:05:39 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\Transition States\chair_boat\chair_ts_g.chk" --------------------- chair_ts_guess_lh2313 --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.429172343,-0.0019656997,0.2714190661 H,0,1.812382283,-0.0023483789,1.2923942677 C,0,0.9530311385,1.2172717519,-0.2468813175 H,0,1.3124160212,2.143629317,0.2009850839 H,0,0.8258486912,1.2981227754,-1.3250164135 C,0,0.951861113,-1.2198931502,-0.247211721 H,0,1.3082799445,-2.1471992933,0.200999969 H,0,0.8231426699,-1.3004343941,-1.3251422233 C,0,-1.4291316589,0.0020137242,-0.2713745395 H,0,-1.8124036403,0.002837805,-1.2923273812 C,0,-0.949618521,1.2198695192,0.2470723358 H,0,-1.3064629304,2.1472485316,-0.2007068744 H,0,-0.8222360956,1.3002419427,1.325218962 C,0,-0.955189809,-1.2173110569,0.2470535771 H,0,-1.314184917,-2.1435459605,-0.2013122418 H,0,-0.8266346322,-1.2983864334,1.3249614505 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4078 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4072 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0899 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0886 calculate D2E/DX2 analytically ! ! R6 R(3,11) 1.9657 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0886 calculate D2E/DX2 analytically ! ! R9 R(6,14) 1.9701 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0905 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4078 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.4072 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0899 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0886 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0899 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0886 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.6351 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.642 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 119.9452 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.2484 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 117.9341 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 103.6504 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 112.4803 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 102.4026 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 97.7982 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.2885 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 117.9761 calculate D2E/DX2 analytically ! ! A12 A(1,6,14) 103.5767 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 112.5164 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 102.3865 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 97.7048 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 117.6346 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 117.6417 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 119.9471 calculate D2E/DX2 analytically ! ! A19 A(3,11,9) 103.6506 calculate D2E/DX2 analytically ! ! A20 A(3,11,12) 102.4033 calculate D2E/DX2 analytically ! ! A21 A(3,11,13) 97.7994 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 118.2463 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 117.9338 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 112.4815 calculate D2E/DX2 analytically ! ! A25 A(6,14,9) 103.576 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 102.3879 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 97.7017 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.2878 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 117.9772 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 112.5176 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 22.7255 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 163.6387 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -89.6941 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.6819 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -41.405 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) 65.2623 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -22.6108 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -163.716 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) 89.7581 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -177.5655 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 41.3293 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) -65.1966 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,9) -54.0694 calculate D2E/DX2 analytically ! ! D14 D(1,3,11,12) -177.5785 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,13) 67.2517 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,9) -177.5804 calculate D2E/DX2 analytically ! ! D17 D(4,3,11,12) 58.9105 calculate D2E/DX2 analytically ! ! D18 D(4,3,11,13) -56.2593 calculate D2E/DX2 analytically ! ! D19 D(5,3,11,9) 67.2515 calculate D2E/DX2 analytically ! ! D20 D(5,3,11,12) -56.2575 calculate D2E/DX2 analytically ! ! D21 D(5,3,11,13) -171.4273 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) 54.0263 calculate D2E/DX2 analytically ! ! D23 D(1,6,14,15) 177.5432 calculate D2E/DX2 analytically ! ! D24 D(1,6,14,16) -67.2828 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,9) 177.5437 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) -58.9394 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) 56.2346 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,9) -67.283 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) 56.234 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) 171.408 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,3) -89.6981 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 22.7215 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 163.6331 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,3) 65.2605 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 177.6801 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -41.4082 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,6) 89.7625 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -22.6073 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -163.7153 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,6) -65.1944 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -177.5642 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 41.3278 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429172 -0.001966 0.271419 2 1 0 1.812382 -0.002348 1.292394 3 6 0 0.953031 1.217272 -0.246881 4 1 0 1.312416 2.143629 0.200985 5 1 0 0.825849 1.298123 -1.325016 6 6 0 0.951861 -1.219893 -0.247212 7 1 0 1.308280 -2.147199 0.201000 8 1 0 0.823143 -1.300434 -1.325142 9 6 0 -1.429132 0.002014 -0.271375 10 1 0 -1.812404 0.002838 -1.292327 11 6 0 -0.949619 1.219870 0.247072 12 1 0 -1.306463 2.147249 -0.200707 13 1 0 -0.822236 1.300242 1.325219 14 6 0 -0.955190 -1.217311 0.247054 15 1 0 -1.314185 -2.143546 -0.201312 16 1 0 -0.826635 -1.298386 1.324961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090523 0.000000 3 C 1.407795 2.143671 0.000000 4 H 2.149923 2.458935 1.089899 0.000000 5 H 2.145422 3.084690 1.088617 1.811163 0.000000 6 C 1.407178 2.143198 2.437165 3.412355 2.741887 7 H 2.149791 2.458790 3.412692 4.290831 3.798909 8 H 2.145297 3.084659 2.741963 3.798688 2.598559 9 C 2.909389 3.599000 2.674351 3.510801 2.806242 10 H 3.599047 4.451953 3.196160 4.071544 2.939253 11 C 2.674345 3.196117 1.965724 2.443820 2.372735 12 H 3.510801 4.071525 2.443829 2.649509 2.555746 13 H 2.806257 2.939223 2.372753 2.555767 3.120887 14 C 2.676348 3.198176 3.132487 4.054637 3.459900 15 H 3.512243 4.073243 4.054311 5.043882 4.205656 16 H 2.807013 2.940270 3.459254 4.205512 4.061397 6 7 8 9 10 6 C 0.000000 7 H 1.089874 0.000000 8 H 1.088572 1.811485 0.000000 9 C 2.676335 3.512218 2.807051 0.000000 10 H 3.198202 4.073248 2.940357 1.090524 0.000000 11 C 3.132472 4.054304 3.459259 1.407797 2.143669 12 H 4.054606 5.043861 4.205484 2.149901 2.458884 13 H 3.459919 4.205689 4.061429 2.145421 3.084678 14 C 1.970063 2.447470 2.375116 1.407175 2.143192 15 H 2.447490 2.653147 2.557733 2.149779 2.458760 16 H 2.375066 2.557662 3.121669 2.145305 3.084660 11 12 13 14 15 11 C 0.000000 12 H 1.089897 0.000000 13 H 1.088617 1.811172 0.000000 14 C 2.437187 3.412352 2.741932 0.000000 15 H 3.412700 4.290801 3.798945 1.089872 0.000000 16 H 2.742003 3.798723 2.598632 1.088570 1.811494 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 -1.431168 0.000111 0.260580 2 1 0 -1.822097 -0.000071 1.278624 3 6 0 -0.949548 -1.218477 -0.254174 4 1 0 -1.311122 -2.145327 0.190902 5 1 0 -0.814103 -1.299089 -1.331321 6 6 0 -0.951511 1.218687 -0.254349 7 1 0 -1.312506 2.145503 0.191207 8 1 0 -0.814739 1.299469 -1.331269 9 6 0 1.431166 -0.000155 -0.260558 10 1 0 1.822158 -0.000415 -1.278580 11 6 0 0.949309 -1.218663 0.254170 12 1 0 1.310726 -2.145551 -0.190950 13 1 0 0.813871 -1.299275 1.331317 14 6 0 0.951745 1.218523 0.254341 15 1 0 1.312933 2.145250 -0.191238 16 1 0 0.814928 1.299357 1.331249 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147362 4.0707381 2.4594268 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6272550527 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\Transition States\chair_boat\chair_ts_g.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=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556983917 A.U. after 1 cycles NFock= 1 Conv=0.32D-09 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D+02 8.85D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D+01 8.82D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.21D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-04 2.60D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.15D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.98D-11 1.21D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.50D-14 1.96D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 67.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18660 -10.18658 -10.18652 -10.18650 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69939 -0.62958 Alpha occ. eigenvalues -- -0.55615 -0.54157 -0.46975 -0.44895 -0.43220 Alpha occ. eigenvalues -- -0.40022 -0.37182 -0.36420 -0.35732 -0.34742 Alpha occ. eigenvalues -- -0.33454 -0.26409 -0.19352 Alpha virt. eigenvalues -- -0.01117 0.06345 0.10949 0.11180 0.13038 Alpha virt. eigenvalues -- 0.14646 0.15188 0.15429 0.18915 0.19154 Alpha virt. eigenvalues -- 0.19789 0.19920 0.22330 0.30421 0.31672 Alpha virt. eigenvalues -- 0.35240 0.35280 0.50255 0.51121 0.51635 Alpha virt. eigenvalues -- 0.52407 0.57505 0.57624 0.60943 0.62532 Alpha virt. eigenvalues -- 0.63435 0.64907 0.66883 0.74333 0.74738 Alpha virt. eigenvalues -- 0.79559 0.80640 0.81021 0.83909 0.85955 Alpha virt. eigenvalues -- 0.86131 0.87829 0.90602 0.93793 0.94173 Alpha virt. eigenvalues -- 0.94265 0.96056 0.97653 1.04821 1.16435 Alpha virt. eigenvalues -- 1.17971 1.22354 1.24482 1.37507 1.39583 Alpha virt. eigenvalues -- 1.40564 1.52918 1.56352 1.58539 1.71486 Alpha virt. eigenvalues -- 1.73388 1.74587 1.80021 1.80958 1.89187 Alpha virt. eigenvalues -- 1.95350 2.01549 2.04010 2.08507 2.08582 Alpha virt. eigenvalues -- 2.09140 2.24264 2.24546 2.26395 2.27471 Alpha virt. eigenvalues -- 2.28700 2.29590 2.31007 2.47291 2.51657 Alpha virt. eigenvalues -- 2.58627 2.59381 2.76198 2.79168 2.81315 Alpha virt. eigenvalues -- 2.84721 4.14474 4.25302 4.26657 4.42169 Alpha virt. eigenvalues -- 4.42287 4.50739 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831477 0.377853 0.552136 -0.028078 -0.033092 0.553670 2 H 0.377853 0.616920 -0.053293 -0.007251 0.005618 -0.053253 3 C 0.552136 -0.053293 5.092167 0.359582 0.375359 -0.047580 4 H -0.028078 -0.007251 0.359582 0.577343 -0.041683 0.005474 5 H -0.033092 0.005618 0.375359 -0.041683 0.575721 -0.008061 6 C 0.553670 -0.053253 -0.047580 0.005474 -0.008061 5.092141 7 H -0.028094 -0.007268 0.005477 -0.000204 -0.000121 0.359572 8 H -0.033114 0.005621 -0.008073 -0.000121 0.004821 0.375407 9 C -0.055289 -0.000546 -0.040142 0.002179 -0.007660 -0.039972 10 H -0.000546 0.000027 -0.001125 -0.000049 0.001533 -0.001127 11 C -0.040144 -0.001125 0.149715 -0.009495 -0.023499 -0.021650 12 H 0.002179 -0.000049 -0.009494 -0.000794 -0.002095 0.000565 13 H -0.007661 0.001533 -0.023499 -0.002095 0.002424 -0.000152 14 C -0.039972 -0.001127 -0.021648 0.000565 -0.000152 0.147614 15 H 0.002158 -0.000048 0.000563 -0.000002 -0.000044 -0.009262 16 H -0.007647 0.001523 -0.000151 -0.000044 0.000066 -0.023291 7 8 9 10 11 12 1 C -0.028094 -0.033114 -0.055289 -0.000546 -0.040144 0.002179 2 H -0.007268 0.005621 -0.000546 0.000027 -0.001125 -0.000049 3 C 0.005477 -0.008073 -0.040142 -0.001125 0.149715 -0.009494 4 H -0.000204 -0.000121 0.002179 -0.000049 -0.009495 -0.000794 5 H -0.000121 0.004821 -0.007660 0.001533 -0.023499 -0.002095 6 C 0.359572 0.375407 -0.039972 -0.001127 -0.021650 0.000565 7 H 0.577256 -0.041753 0.002158 -0.000048 0.000563 -0.000002 8 H -0.041753 0.575545 -0.007646 0.001522 -0.000151 -0.000044 9 C 0.002158 -0.007646 4.831474 0.377852 0.552136 -0.028079 10 H -0.000048 0.001522 0.377852 0.616921 -0.053293 -0.007252 11 C 0.000563 -0.000151 0.552136 -0.053293 5.092175 0.359582 12 H -0.000002 -0.000044 -0.028079 -0.007252 0.359582 0.577345 13 H -0.000044 0.000066 -0.033092 0.005618 0.375360 -0.041682 14 C -0.009264 -0.023288 0.553672 -0.053252 -0.047580 0.005474 15 H -0.000788 -0.002076 -0.028094 -0.007269 0.005477 -0.000204 16 H -0.002077 0.002396 -0.033114 0.005621 -0.008072 -0.000121 13 14 15 16 1 C -0.007661 -0.039972 0.002158 -0.007647 2 H 0.001533 -0.001127 -0.000048 0.001523 3 C -0.023499 -0.021648 0.000563 -0.000151 4 H -0.002095 0.000565 -0.000002 -0.000044 5 H 0.002424 -0.000152 -0.000044 0.000066 6 C -0.000152 0.147614 -0.009262 -0.023291 7 H -0.000044 -0.009264 -0.000788 -0.002077 8 H 0.000066 -0.023288 -0.002076 0.002396 9 C -0.033092 0.553672 -0.028094 -0.033114 10 H 0.005618 -0.053252 -0.007269 0.005621 11 C 0.375360 -0.047580 0.005477 -0.008072 12 H -0.041682 0.005474 -0.000204 -0.000121 13 H 0.575719 -0.008060 -0.000121 0.004820 14 C -0.008060 5.092130 0.359572 0.375409 15 H -0.000121 0.359572 0.577254 -0.041753 16 H 0.004820 0.375409 -0.041753 0.575545 Mulliken charges: 1 1 C -0.045836 2 H 0.114865 3 C -0.329993 4 H 0.144672 5 H 0.150864 6 C -0.330096 7 H 0.144637 8 H 0.150887 9 C -0.045835 10 H 0.114866 11 C -0.329997 12 H 0.144670 13 H 0.150864 14 C -0.330093 15 H 0.144637 16 H 0.150889 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069029 3 C -0.034457 6 C -0.034572 9 C 0.069030 11 C -0.034462 14 C -0.034567 APT charges: 1 1 C -0.199726 2 H 0.009265 3 C 0.126400 4 H -0.001873 5 H -0.029412 6 C 0.126085 7 H -0.001505 8 H -0.029230 9 C -0.199708 10 H 0.009260 11 C 0.126382 12 H -0.001874 13 H -0.029412 14 C 0.126078 15 H -0.001503 16 H -0.029227 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.190461 3 C 0.095114 6 C 0.095351 9 C -0.190448 11 C 0.095096 14 C 0.095347 Electronic spatial extent (au): = 571.0471 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0011 Z= 0.0000 Tot= 0.0011 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3996 YY= -35.5116 ZZ= -36.3838 XY= 0.0007 XZ= -1.6682 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3013 YY= 2.5868 ZZ= 1.7145 XY= 0.0007 XZ= -1.6682 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0006 YYY= 0.0094 ZZZ= 0.0001 XYY= 0.0000 XXY= -0.0039 XXZ= -0.0003 XZZ= -0.0001 YZZ= 0.0023 YYZ= -0.0001 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0183 YYYY= -319.7590 ZZZZ= -91.3246 XXXY= 0.0047 XXXZ= -10.1862 YYYX= 0.0014 YYYZ= 0.0011 ZZZX= -1.4164 ZZZY= 0.0001 XXYY= -111.3842 XXZZ= -73.1161 YYZZ= -70.6379 XXYZ= 0.0002 YYXZ= -3.3137 ZZXY= -0.0001 N-N= 2.306272550527D+02 E-N=-1.003389619954D+03 KE= 2.321955482481D+02 Exact polarizability: 72.845 0.000 75.904 -6.013 0.001 53.241 Approx polarizability: 136.539 -0.001 119.592 -14.516 0.001 79.001 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 --- -565.6015 -0.0009 -0.0003 0.0006 22.2304 27.1683 Low frequencies --- 40.0110 194.6970 267.9146 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.5379393 1.9480862 0.4006831 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 -- -565.6015 194.6965 267.8809 Red. masses -- 10.4862 2.1452 7.9579 Frc consts -- 1.9765 0.0479 0.3365 IR Inten -- 0.0816 0.8698 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.00 0.06 0.00 0.14 0.00 0.00 2 1 0.00 0.03 0.00 0.00 0.21 0.00 0.16 0.00 0.00 3 6 0.45 -0.04 0.08 -0.04 -0.03 0.15 0.38 0.00 0.08 4 1 0.14 0.03 -0.01 -0.01 0.05 0.33 0.24 0.02 0.03 5 1 -0.11 -0.03 -0.01 -0.17 -0.20 0.14 0.14 -0.04 0.04 6 6 -0.45 -0.04 -0.08 0.04 -0.03 -0.15 0.38 0.00 0.08 7 1 -0.14 0.03 0.01 0.01 0.05 -0.33 0.24 -0.02 0.03 8 1 0.11 -0.03 0.01 0.17 -0.20 -0.14 0.14 0.04 0.04 9 6 0.00 0.07 0.00 0.00 0.06 0.00 -0.14 0.00 0.00 10 1 0.00 0.03 0.00 0.00 0.21 0.00 -0.16 0.00 0.00 11 6 -0.45 -0.04 -0.08 0.04 -0.03 -0.15 -0.38 0.00 -0.08 12 1 -0.14 0.03 0.01 0.01 0.05 -0.33 -0.24 0.02 -0.03 13 1 0.11 -0.03 0.01 0.17 -0.20 -0.14 -0.14 -0.04 -0.04 14 6 0.45 -0.04 0.08 -0.04 -0.03 0.15 -0.38 0.00 -0.08 15 1 0.14 0.03 -0.01 -0.01 0.05 0.33 -0.24 -0.02 -0.03 16 1 -0.11 -0.03 -0.01 -0.17 -0.20 0.14 -0.14 0.04 -0.04 4 5 6 A A A Frequencies -- 375.7008 387.6572 439.5820 Red. masses -- 1.9549 4.2971 1.7819 Frc consts -- 0.1626 0.3805 0.2029 IR Inten -- 3.2952 0.0001 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.15 0.00 0.12 0.00 0.01 0.00 0.11 2 1 0.35 0.00 0.25 -0.01 0.11 -0.01 0.16 0.00 0.16 3 6 -0.04 0.06 -0.06 0.19 0.17 0.04 0.01 0.09 -0.06 4 1 0.03 -0.02 -0.18 0.14 0.14 -0.06 0.07 -0.03 -0.27 5 1 -0.16 0.27 -0.09 0.26 0.23 0.05 0.03 0.34 -0.08 6 6 -0.04 -0.05 -0.06 -0.19 0.17 -0.04 0.01 -0.09 -0.06 7 1 0.03 0.02 -0.18 -0.14 0.14 0.07 0.07 0.03 -0.27 8 1 -0.16 -0.26 -0.09 -0.25 0.25 -0.04 0.03 -0.34 -0.08 9 6 0.07 0.00 0.15 0.00 -0.12 0.00 -0.01 0.00 -0.11 10 1 0.35 0.00 0.25 -0.01 -0.11 -0.01 -0.16 0.00 -0.16 11 6 -0.04 -0.06 -0.06 0.19 -0.17 0.04 -0.01 0.09 0.06 12 1 0.03 0.02 -0.18 0.14 -0.14 -0.06 -0.07 -0.03 0.27 13 1 -0.16 -0.27 -0.09 0.26 -0.23 0.05 -0.03 0.34 0.08 14 6 -0.04 0.05 -0.06 -0.19 -0.17 -0.04 -0.01 -0.09 0.06 15 1 0.03 -0.02 -0.18 -0.14 -0.14 0.07 -0.07 0.03 0.27 16 1 -0.16 0.26 -0.09 -0.25 -0.25 -0.04 -0.03 -0.34 0.08 7 8 9 A A A Frequencies -- 486.9653 518.4163 780.3330 Red. masses -- 1.5363 2.7506 1.3930 Frc consts -- 0.2146 0.4355 0.4997 IR Inten -- 1.2466 0.0001 0.0011 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.03 0.24 0.00 -0.02 -0.11 0.00 -0.05 2 1 0.39 0.00 0.08 0.58 0.00 0.11 0.46 0.00 0.17 3 6 -0.05 -0.06 -0.01 -0.03 -0.06 -0.08 0.00 0.03 -0.02 4 1 0.00 0.03 0.23 -0.06 0.01 0.04 0.27 0.01 0.16 5 1 -0.20 -0.26 -0.01 -0.07 -0.14 -0.08 -0.12 -0.08 -0.03 6 6 -0.05 0.06 -0.01 -0.03 0.06 -0.08 0.00 -0.03 -0.02 7 1 0.00 -0.03 0.23 -0.05 -0.01 0.04 0.27 -0.01 0.16 8 1 -0.20 0.26 -0.01 -0.07 0.14 -0.08 -0.13 0.08 -0.03 9 6 0.10 0.00 -0.03 -0.24 0.00 0.02 0.11 0.00 0.05 10 1 0.39 0.00 0.08 -0.58 0.00 -0.11 -0.46 0.00 -0.17 11 6 -0.05 0.06 -0.01 0.03 -0.06 0.08 0.00 0.03 0.02 12 1 0.00 -0.03 0.23 0.06 0.01 -0.04 -0.27 0.01 -0.16 13 1 -0.20 0.26 -0.01 0.07 -0.14 0.08 0.12 -0.08 0.03 14 6 -0.05 -0.06 -0.01 0.03 0.06 0.08 0.00 -0.03 0.02 15 1 0.00 0.03 0.23 0.05 -0.01 -0.04 -0.27 -0.01 -0.16 16 1 -0.20 -0.26 -0.01 0.07 0.14 0.08 0.13 0.08 0.03 10 11 12 A A A Frequencies -- 791.3980 828.5190 882.3581 Red. masses -- 1.7467 1.1727 1.1205 Frc consts -- 0.6446 0.4743 0.5140 IR Inten -- 168.2703 0.0429 30.3144 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.03 0.00 0.02 0.00 0.00 0.04 0.00 2 1 -0.40 0.00 -0.19 0.01 -0.08 0.00 0.00 0.16 0.00 3 6 -0.05 -0.03 0.00 0.02 0.03 -0.05 0.00 -0.04 0.02 4 1 -0.32 0.03 -0.10 0.19 0.12 0.27 -0.40 -0.01 -0.22 5 1 0.11 0.03 0.02 -0.27 -0.21 -0.07 -0.10 0.12 -0.01 6 6 -0.05 0.03 0.00 -0.02 0.03 0.05 0.00 -0.04 -0.02 7 1 -0.33 -0.02 -0.12 -0.18 0.12 -0.27 0.40 0.00 0.22 8 1 0.12 -0.04 0.02 0.27 -0.21 0.07 0.10 0.12 0.01 9 6 0.16 0.00 0.03 0.00 -0.02 0.00 0.00 0.04 0.00 10 1 -0.40 0.00 -0.19 0.01 0.08 0.00 0.00 0.16 0.00 11 6 -0.05 0.03 0.00 0.02 -0.03 -0.05 0.00 -0.04 -0.02 12 1 -0.32 -0.03 -0.10 0.19 -0.12 0.27 0.40 -0.01 0.22 13 1 0.11 -0.03 0.02 -0.27 0.21 -0.07 0.10 0.12 0.01 14 6 -0.05 -0.03 0.00 -0.02 -0.03 0.05 0.00 -0.04 0.02 15 1 -0.33 0.02 -0.12 -0.18 -0.12 -0.27 -0.40 0.00 -0.22 16 1 0.12 0.04 0.02 0.27 0.21 0.07 -0.10 0.12 -0.01 13 14 15 A A A Frequencies -- 940.6027 988.6769 989.9726 Red. masses -- 1.2564 1.6853 1.1774 Frc consts -- 0.6549 0.9706 0.6799 IR Inten -- 1.1055 0.0003 18.9291 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.09 0.00 0.01 -0.03 0.00 -0.05 2 1 0.00 0.19 0.00 -0.33 0.00 -0.16 0.43 0.00 0.13 3 6 -0.01 0.00 0.07 -0.03 0.10 -0.03 -0.01 -0.04 0.03 4 1 0.19 -0.19 -0.16 0.25 0.14 0.27 -0.19 -0.07 -0.18 5 1 0.20 0.29 0.08 0.06 -0.09 0.01 0.24 0.07 0.05 6 6 0.01 0.00 -0.07 -0.03 -0.10 -0.03 -0.01 0.04 0.03 7 1 -0.20 -0.19 0.15 0.25 -0.14 0.27 -0.20 0.07 -0.18 8 1 -0.20 0.29 -0.08 0.06 0.10 0.01 0.25 -0.07 0.05 9 6 0.00 -0.03 0.00 -0.09 0.00 -0.01 -0.03 0.00 -0.05 10 1 0.00 0.19 0.00 0.33 0.00 0.16 0.43 0.00 0.13 11 6 0.01 0.00 -0.07 0.03 0.10 0.03 -0.01 0.04 0.03 12 1 -0.19 -0.19 0.16 -0.25 0.14 -0.27 -0.19 0.07 -0.19 13 1 -0.20 0.29 -0.08 -0.06 -0.09 -0.01 0.24 -0.07 0.05 14 6 -0.01 0.00 0.07 0.03 -0.10 0.03 -0.01 -0.04 0.03 15 1 0.20 -0.19 -0.15 -0.25 -0.14 -0.27 -0.20 -0.07 -0.18 16 1 0.20 0.29 0.08 -0.06 0.10 -0.01 0.25 0.07 0.05 16 17 18 A A A Frequencies -- 1002.0024 1036.7196 1053.2845 Red. masses -- 1.0374 1.6527 1.2828 Frc consts -- 0.6137 1.0466 0.8385 IR Inten -- 0.0006 0.2461 0.0018 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 2 1 0.00 -0.27 0.00 -0.16 0.00 0.00 0.10 0.00 0.00 3 6 0.01 0.01 -0.02 -0.03 -0.11 -0.01 0.02 0.07 0.01 4 1 -0.27 0.16 0.07 0.33 -0.30 -0.12 -0.38 0.25 0.05 5 1 0.24 -0.23 0.03 0.07 0.04 -0.02 -0.18 -0.02 -0.02 6 6 -0.01 0.01 0.02 -0.03 0.11 -0.01 0.02 -0.07 0.01 7 1 0.26 0.16 -0.08 0.33 0.30 -0.12 -0.37 -0.24 0.05 8 1 -0.23 -0.23 -0.03 0.08 -0.03 -0.01 -0.19 0.01 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 10 1 0.00 0.27 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 11 6 0.01 -0.01 -0.02 -0.03 0.11 -0.01 -0.02 0.07 -0.01 12 1 -0.27 -0.16 0.07 0.33 0.30 -0.12 0.38 0.25 -0.05 13 1 0.24 0.23 0.03 0.07 -0.04 -0.02 0.18 -0.02 0.02 14 6 -0.01 -0.01 0.02 -0.03 -0.11 -0.01 -0.02 -0.07 -0.01 15 1 0.26 -0.16 -0.08 0.33 -0.30 -0.12 0.37 -0.24 -0.05 16 1 -0.23 0.23 -0.03 0.08 0.03 -0.01 0.19 0.01 0.02 19 20 21 A A A Frequencies -- 1055.9594 1126.9520 1127.5718 Red. masses -- 1.0490 1.2300 1.2086 Frc consts -- 0.6891 0.9204 0.9054 IR Inten -- 1.4560 0.0008 0.0006 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.01 0.00 0.04 2 1 -0.01 -0.16 0.00 0.00 0.03 0.00 -0.26 0.00 -0.06 3 6 0.01 0.01 0.02 0.06 -0.01 0.02 0.03 -0.03 -0.05 4 1 -0.19 0.09 0.02 -0.34 0.09 -0.08 0.07 -0.04 -0.01 5 1 0.40 -0.12 0.09 -0.32 0.06 -0.04 -0.44 -0.02 -0.12 6 6 -0.01 0.01 -0.03 -0.07 -0.02 -0.02 0.03 0.03 -0.04 7 1 0.20 0.09 -0.02 0.35 0.08 0.09 0.07 0.04 -0.01 8 1 -0.41 -0.12 -0.09 0.34 0.06 0.05 -0.43 0.02 -0.12 9 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.01 0.00 -0.04 10 1 0.01 -0.16 0.00 0.00 -0.03 0.00 0.26 0.00 0.06 11 6 -0.01 0.01 -0.02 0.06 0.01 0.02 -0.03 -0.03 0.05 12 1 0.19 0.09 -0.02 -0.34 -0.09 -0.08 -0.08 -0.04 0.01 13 1 -0.40 -0.12 -0.09 -0.32 -0.06 -0.04 0.44 -0.02 0.12 14 6 0.01 0.01 0.03 -0.07 0.02 -0.02 -0.03 0.03 0.04 15 1 -0.20 0.09 0.02 0.35 -0.08 0.09 -0.07 0.04 0.01 16 1 0.41 -0.12 0.09 0.34 -0.06 0.04 0.43 0.02 0.12 22 23 24 A A A Frequencies -- 1160.6825 1259.9179 1271.7136 Red. masses -- 1.3811 1.4102 1.8653 Frc consts -- 1.0962 1.3189 1.7774 IR Inten -- 0.5126 1.4976 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.00 0.09 0.00 -0.07 0.00 0.14 2 1 0.04 0.00 0.02 0.00 0.54 0.00 -0.03 -0.01 0.16 3 6 -0.07 0.06 -0.03 0.00 -0.04 -0.06 0.03 -0.01 -0.08 4 1 0.19 0.06 0.15 0.09 -0.07 -0.03 -0.13 0.08 0.03 5 1 0.42 -0.12 0.06 0.18 -0.22 -0.02 0.20 -0.38 -0.02 6 6 -0.06 -0.06 -0.03 0.00 -0.04 0.05 0.03 0.01 -0.08 7 1 0.17 -0.06 0.15 -0.09 -0.08 0.03 -0.12 -0.08 0.03 8 1 0.40 0.11 0.06 -0.17 -0.21 0.02 0.20 0.40 -0.03 9 6 0.02 0.00 0.02 0.00 0.09 0.00 0.07 0.00 -0.14 10 1 0.04 0.00 0.02 0.00 0.54 0.00 0.03 -0.01 -0.16 11 6 -0.07 -0.06 -0.03 0.00 -0.04 0.06 -0.03 -0.01 0.08 12 1 0.19 -0.06 0.15 -0.09 -0.07 0.03 0.13 0.08 -0.03 13 1 0.42 0.12 0.06 -0.18 -0.22 0.02 -0.20 -0.38 0.02 14 6 -0.06 0.06 -0.03 0.00 -0.04 -0.05 -0.03 0.01 0.08 15 1 0.17 0.06 0.15 0.09 -0.08 -0.03 0.12 -0.08 -0.03 16 1 0.40 -0.11 0.06 0.17 -0.21 -0.02 -0.20 0.40 0.03 25 26 27 A A A Frequencies -- 1297.0157 1301.6604 1439.4509 Red. masses -- 1.2893 2.0183 1.4088 Frc consts -- 1.2779 2.0148 1.7199 IR Inten -- 0.0008 1.7062 0.5840 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 2 1 0.00 -0.62 0.00 -0.05 -0.02 0.17 0.00 -0.46 0.00 3 6 -0.03 0.04 0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 4 1 0.06 0.01 0.05 -0.22 0.07 -0.04 0.10 -0.20 -0.24 5 1 -0.09 0.21 0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 6 6 0.03 0.04 -0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 7 1 -0.05 0.02 -0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 8 1 0.08 0.19 -0.03 0.09 0.39 -0.05 0.03 -0.17 -0.02 9 6 0.00 0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 10 1 0.00 0.62 0.00 -0.05 0.02 0.17 0.00 -0.46 0.00 11 6 -0.03 -0.04 0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 12 1 0.06 -0.01 0.05 -0.22 -0.07 -0.04 -0.10 -0.20 0.24 13 1 -0.09 -0.21 0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 14 6 0.03 -0.04 -0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 15 1 -0.05 -0.02 -0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 16 1 0.08 -0.19 -0.03 0.09 -0.39 -0.05 -0.03 -0.17 0.02 28 29 30 A A A Frequencies -- 1472.4831 1549.5227 1550.4972 Red. masses -- 1.2275 1.2600 1.2373 Frc consts -- 1.5681 1.7825 1.7525 IR Inten -- 0.0001 7.3244 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 0.03 0.00 -0.02 -0.02 0.00 0.02 2 1 0.00 0.26 0.00 0.01 0.00 -0.04 -0.02 -0.01 0.03 3 6 -0.01 0.00 -0.02 -0.01 0.06 0.04 0.01 -0.06 -0.04 4 1 -0.06 0.19 0.30 0.07 -0.15 -0.32 -0.05 0.15 0.34 5 1 0.10 0.26 -0.01 -0.09 -0.32 0.05 0.09 0.33 -0.05 6 6 0.01 0.00 0.02 -0.01 -0.06 0.03 0.01 0.06 -0.03 7 1 0.06 0.19 -0.30 0.07 0.15 -0.32 -0.05 -0.15 0.32 8 1 -0.10 0.27 0.01 -0.09 0.32 0.05 0.08 -0.31 -0.05 9 6 0.00 0.09 0.00 0.03 0.00 -0.02 0.02 0.00 -0.02 10 1 0.00 -0.26 0.00 0.01 0.00 -0.04 0.02 -0.01 -0.03 11 6 -0.01 0.00 -0.02 -0.01 -0.06 0.04 -0.01 -0.06 0.04 12 1 -0.06 -0.19 0.30 0.07 0.15 -0.33 0.05 0.15 -0.34 13 1 0.10 -0.26 -0.01 -0.09 0.32 0.05 -0.09 0.33 0.05 14 6 0.01 0.00 0.02 -0.01 0.06 0.04 -0.01 0.06 0.03 15 1 0.06 -0.19 -0.30 0.07 -0.15 -0.32 0.05 -0.14 -0.32 16 1 -0.10 -0.27 0.02 -0.09 -0.32 0.05 -0.08 -0.31 0.05 31 32 33 A A A Frequencies -- 1556.0719 1609.5308 3127.8227 Red. masses -- 1.6151 2.9379 1.0583 Frc consts -- 2.3041 4.4843 6.1004 IR Inten -- 0.0019 0.0002 0.9899 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 2 1 0.00 -0.22 0.00 0.00 0.33 0.00 -0.01 0.00 0.03 3 6 -0.01 -0.08 -0.03 -0.03 0.13 0.03 -0.01 -0.03 -0.02 4 1 0.01 0.06 0.27 0.03 -0.01 -0.22 0.14 0.36 -0.18 5 1 0.11 0.32 -0.04 -0.04 -0.31 0.07 -0.06 0.02 0.40 6 6 0.01 -0.08 0.03 0.03 0.13 -0.03 0.00 -0.02 0.01 7 1 -0.01 0.07 -0.30 -0.03 -0.01 0.22 -0.09 0.24 0.12 8 1 -0.11 0.35 0.04 0.04 -0.31 -0.07 0.04 0.01 -0.28 9 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 10 1 0.00 -0.22 0.00 0.00 -0.33 0.00 -0.01 0.00 0.03 11 6 0.01 -0.08 0.03 -0.03 -0.13 0.03 -0.01 0.03 -0.02 12 1 -0.01 0.06 -0.27 0.03 0.01 -0.22 0.13 -0.36 -0.18 13 1 -0.11 0.32 0.04 -0.04 0.31 0.07 -0.06 -0.02 0.39 14 6 -0.01 -0.08 -0.03 0.03 -0.13 -0.03 0.00 0.02 0.01 15 1 0.01 0.07 0.30 -0.03 0.01 0.22 -0.09 -0.24 0.12 16 1 0.11 0.35 -0.04 0.04 0.31 -0.07 0.04 -0.01 -0.28 34 35 36 A A A Frequencies -- 3128.9736 3131.9939 3132.7000 Red. masses -- 1.0585 1.0575 1.0599 Frc consts -- 6.1059 6.1120 6.1283 IR Inten -- 24.3027 47.9639 4.6803 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.02 2 1 -0.08 0.00 0.19 -0.03 0.00 0.08 0.10 0.00 -0.26 3 6 0.00 -0.02 -0.01 -0.01 -0.03 -0.02 0.00 0.02 0.01 4 1 0.09 0.25 -0.12 0.14 0.37 -0.19 -0.07 -0.19 0.10 5 1 -0.03 0.01 0.22 -0.06 0.02 0.42 0.03 -0.01 -0.16 6 6 -0.01 0.03 -0.02 0.00 -0.02 0.01 0.01 -0.03 0.02 7 1 0.14 -0.37 -0.19 -0.07 0.19 0.10 -0.14 0.37 0.19 8 1 -0.05 -0.02 0.36 0.04 0.01 -0.25 0.06 0.02 -0.38 9 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 -0.02 10 1 -0.08 0.00 0.19 0.03 0.00 -0.08 -0.10 0.00 0.27 11 6 0.00 0.02 -0.01 0.01 -0.03 0.02 0.00 0.02 -0.01 12 1 0.09 -0.25 -0.12 -0.14 0.37 0.19 0.07 -0.19 -0.10 13 1 -0.03 -0.01 0.22 0.06 0.02 -0.42 -0.03 -0.01 0.16 14 6 -0.01 -0.03 -0.02 0.00 -0.02 -0.01 -0.01 -0.03 -0.02 15 1 0.14 0.36 -0.19 0.07 0.19 -0.10 0.14 0.37 -0.19 16 1 -0.05 0.02 0.36 -0.04 0.01 0.25 -0.06 0.02 0.38 37 38 39 A A A Frequencies -- 3143.8064 3145.0727 3196.3889 Red. masses -- 1.0886 1.0862 1.1149 Frc consts -- 6.3390 6.3300 6.7110 IR Inten -- 21.7662 0.0046 11.1029 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 2 1 -0.24 0.00 0.60 -0.23 0.00 0.58 -0.01 0.00 0.01 3 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 0.03 -0.04 4 1 -0.01 -0.03 0.02 -0.03 -0.07 0.03 -0.13 -0.33 0.16 5 1 0.03 -0.01 -0.18 0.03 -0.01 -0.22 -0.05 0.03 0.37 6 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 0.02 0.04 7 1 -0.01 0.03 0.02 -0.03 0.07 0.04 0.11 -0.28 -0.13 8 1 0.03 0.01 -0.19 0.03 0.02 -0.22 0.04 0.02 -0.31 9 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 10 1 -0.24 0.00 0.61 0.23 0.00 -0.57 0.01 0.00 -0.01 11 6 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 0.03 0.04 12 1 -0.01 0.03 0.02 0.03 -0.07 -0.03 0.12 -0.33 -0.16 13 1 0.03 0.01 -0.19 -0.03 -0.01 0.22 0.05 0.03 -0.37 14 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 0.02 -0.04 15 1 -0.01 -0.03 0.02 0.03 0.07 -0.04 -0.10 -0.28 0.13 16 1 0.03 -0.01 -0.19 -0.03 0.02 0.22 -0.04 0.02 0.31 40 41 42 A A A Frequencies -- 3199.7693 3200.4956 3202.8040 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7223 6.7226 6.7213 IR Inten -- 0.0860 0.9574 61.0885 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 -0.15 -0.01 0.00 0.02 -0.06 0.00 0.16 3 6 -0.01 -0.02 0.04 0.01 0.03 -0.05 0.01 0.02 -0.03 4 1 0.10 0.27 -0.13 -0.12 -0.33 0.15 -0.09 -0.24 0.12 5 1 0.04 -0.03 -0.30 -0.05 0.03 0.39 -0.04 0.02 0.30 6 6 -0.01 0.03 0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 7 1 0.12 -0.32 -0.15 0.10 -0.26 -0.12 -0.12 0.32 0.15 8 1 0.05 0.03 -0.37 0.04 0.02 -0.31 -0.05 -0.03 0.39 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 0.14 -0.01 0.00 0.02 -0.06 0.00 0.16 11 6 0.01 -0.02 -0.04 0.01 -0.03 -0.05 0.01 -0.02 -0.03 12 1 -0.10 0.27 0.13 -0.12 0.33 0.15 -0.09 0.25 0.12 13 1 -0.04 -0.03 0.30 -0.05 -0.03 0.39 -0.04 -0.02 0.30 14 6 0.01 0.03 -0.04 -0.01 -0.02 0.04 0.01 0.02 -0.05 15 1 -0.12 -0.32 0.15 0.10 0.26 -0.12 -0.12 -0.32 0.15 16 1 -0.05 0.03 0.36 0.04 -0.02 -0.31 -0.05 0.03 0.39 ------------------- - 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 -- 399.74455 443.34495 733.80562 X 0.99990 0.00007 -0.01406 Y -0.00007 1.00000 0.00000 Z 0.01406 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21667 0.19536 0.11803 Rotational constants (GHZ): 4.51474 4.07074 2.45943 1 imaginary frequencies ignored. Zero-point vibrational energy 372957.5 (Joules/Mol) 89.13898 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 280.12 385.42 540.55 557.75 632.46 (Kelvin) 700.63 745.88 1122.72 1138.64 1192.05 1269.51 1353.32 1422.48 1424.35 1441.66 1491.61 1515.44 1519.29 1621.43 1622.32 1669.96 1812.74 1829.71 1866.11 1872.80 2071.05 2118.57 2229.41 2230.82 2238.84 2315.75 4500.23 4501.89 4506.24 4507.25 4523.23 4525.05 4598.89 4603.75 4604.79 4608.11 Zero-point correction= 0.142052 (Hartree/Particle) Thermal correction to Energy= 0.147972 Thermal correction to Enthalpy= 0.148917 Thermal correction to Gibbs Free Energy= 0.113167 Sum of electronic and zero-point Energies= -234.414932 Sum of electronic and thermal Energies= -234.409011 Sum of electronic and thermal Enthalpies= -234.408067 Sum of electronic and thermal Free Energies= -234.443816 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.854 23.280 75.240 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.077 17.318 9.744 Vibration 1 0.635 1.847 2.183 Vibration 2 0.673 1.732 1.610 Vibration 3 0.747 1.522 1.056 Vibration 4 0.756 1.497 1.009 Vibration 5 0.800 1.384 0.828 Vibration 6 0.843 1.279 0.692 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.884461D-52 -52.053321 -119.857202 Total V=0 0.193164D+14 13.285926 30.591974 Vib (Bot) 0.234413D-64 -64.630018 -148.816115 Vib (Bot) 1 0.102619D+01 0.011226 0.025849 Vib (Bot) 2 0.722223D+00 -0.141329 -0.325422 Vib (Bot) 3 0.482690D+00 -0.316331 -0.728380 Vib (Bot) 4 0.463893D+00 -0.333582 -0.768101 Vib (Bot) 5 0.393393D+00 -0.405173 -0.932945 Vib (Bot) 6 0.341389D+00 -0.466751 -1.074733 Vib (Bot) 7 0.311811D+00 -0.506108 -1.165357 Vib (V=0) 0.511952D+01 0.709229 1.633061 Vib (V=0) 1 0.164152D+01 0.215245 0.495620 Vib (V=0) 2 0.137841D+01 0.139379 0.320931 Vib (V=0) 3 0.119497D+01 0.077359 0.178125 Vib (V=0) 4 0.118205D+01 0.072637 0.167253 Vib (V=0) 5 0.113621D+01 0.055457 0.127695 Vib (V=0) 6 0.110543D+01 0.043532 0.100235 Vib (V=0) 7 0.108926D+01 0.037131 0.085498 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129092D+06 5.110899 11.768280 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038909 -0.000196488 -0.000000977 2 1 0.000024901 0.000001622 -0.000007927 3 6 -0.000289256 0.000099332 0.000014267 4 1 0.000004155 -0.000016813 0.000006590 5 1 0.000050482 0.000011520 -0.000000144 6 6 0.000275791 0.000093891 -0.000009292 7 1 -0.000036426 0.000017717 0.000024330 8 1 -0.000031210 -0.000011556 0.000022915 9 6 -0.000042744 -0.000193238 -0.000001506 10 1 -0.000023088 0.000001293 0.000007906 11 6 0.000285595 0.000092838 -0.000014793 12 1 -0.000003822 -0.000014225 -0.000004725 13 1 -0.000048232 0.000013114 -0.000000016 14 6 -0.000269750 0.000097268 0.000008415 15 1 0.000036647 0.000015879 -0.000023358 16 1 0.000028044 -0.000012155 -0.000021686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289256 RMS 0.000096301 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000165679 RMS 0.000037460 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03988 0.00456 0.00760 0.00943 0.01135 Eigenvalues --- 0.01542 0.02428 0.02542 0.03861 0.04035 Eigenvalues --- 0.04296 0.04567 0.05225 0.05362 0.05468 Eigenvalues --- 0.05728 0.05790 0.05831 0.06044 0.07179 Eigenvalues --- 0.07373 0.07577 0.08833 0.10559 0.11482 Eigenvalues --- 0.13862 0.15139 0.15275 0.34240 0.34811 Eigenvalues --- 0.34957 0.35056 0.35138 0.35232 0.35276 Eigenvalues --- 0.35528 0.35583 0.35685 0.35881 0.41740 Eigenvalues --- 0.45071 0.47080 Eigenvalue 1 is -3.99D-02 should be greater than 0.000000 Eigenvector: R9 R6 R11 R2 R3 1 -0.56509 0.56349 -0.11351 -0.11350 0.11327 R12 D4 D35 D10 D41 1 0.11327 -0.10917 -0.10916 -0.10840 -0.10839 Angle between quadratic step and forces= 37.97 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00085494 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06079 0.00000 0.00000 -0.00001 -0.00001 2.06078 R2 2.66035 0.00012 0.00000 0.00116 0.00116 2.66150 R3 2.65918 -0.00011 0.00000 -0.00103 -0.00103 2.65816 R4 2.05961 -0.00001 0.00000 -0.00001 -0.00001 2.05961 R5 2.05719 0.00000 0.00000 0.00004 0.00004 2.05722 R6 3.71468 -0.00014 0.00000 -0.00478 -0.00478 3.70990 R7 2.05956 -0.00002 0.00000 -0.00004 -0.00004 2.05952 R8 2.05710 -0.00002 0.00000 -0.00008 -0.00008 2.05702 R9 3.72288 0.00017 0.00000 0.00367 0.00367 3.72655 R10 2.06079 0.00000 0.00000 -0.00001 -0.00001 2.06078 R11 2.66035 0.00011 0.00000 0.00115 0.00115 2.66150 R12 2.65918 -0.00010 0.00000 -0.00102 -0.00102 2.65816 R13 2.05961 -0.00001 0.00000 0.00000 0.00000 2.05961 R14 2.05719 0.00000 0.00000 0.00004 0.00004 2.05722 R15 2.05956 -0.00002 0.00000 -0.00004 -0.00004 2.05952 R16 2.05710 -0.00002 0.00000 -0.00008 -0.00008 2.05702 A1 2.05312 0.00000 0.00000 -0.00021 -0.00021 2.05291 A2 2.05324 0.00001 0.00000 0.00013 0.00013 2.05337 A3 2.09344 -0.00002 0.00000 0.00012 0.00012 2.09356 A4 2.06382 -0.00001 0.00000 -0.00059 -0.00059 2.06323 A5 2.05834 -0.00002 0.00000 -0.00035 -0.00035 2.05799 A6 1.80904 0.00003 0.00000 0.00108 0.00108 1.81012 A7 1.96315 0.00000 0.00000 -0.00012 -0.00012 1.96303 A8 1.78726 -0.00001 0.00000 -0.00019 -0.00019 1.78707 A9 1.70690 0.00002 0.00000 0.00074 0.00074 1.70764 A10 2.06452 -0.00001 0.00000 0.00005 0.00005 2.06457 A11 2.05907 0.00003 0.00000 0.00068 0.00068 2.05976 A12 1.80775 0.00000 0.00000 -0.00039 -0.00039 1.80737 A13 1.96378 0.00001 0.00000 0.00003 0.00003 1.96381 A14 1.78698 0.00000 0.00000 0.00000 0.00000 1.78698 A15 1.70527 -0.00005 0.00000 -0.00079 -0.00079 1.70448 A16 2.05311 0.00000 0.00000 -0.00020 -0.00020 2.05291 A17 2.05323 0.00001 0.00000 0.00014 0.00014 2.05337 A18 2.09347 -0.00002 0.00000 0.00009 0.00009 2.09356 A19 1.80904 0.00003 0.00000 0.00107 0.00107 1.81012 A20 1.78727 -0.00001 0.00000 -0.00020 -0.00020 1.78707 A21 1.70692 0.00002 0.00000 0.00072 0.00072 1.70764 A22 2.06379 -0.00001 0.00000 -0.00055 -0.00055 2.06323 A23 2.05833 -0.00002 0.00000 -0.00034 -0.00034 2.05799 A24 1.96317 0.00000 0.00000 -0.00014 -0.00014 1.96303 A25 1.80774 0.00000 0.00000 -0.00037 -0.00037 1.80737 A26 1.78701 0.00000 0.00000 -0.00002 -0.00002 1.78698 A27 1.70522 -0.00004 0.00000 -0.00074 -0.00074 1.70448 A28 2.06451 -0.00001 0.00000 0.00006 0.00006 2.06457 A29 2.05909 0.00003 0.00000 0.00066 0.00066 2.05975 A30 1.96380 0.00001 0.00000 0.00000 0.00000 1.96381 D1 0.39664 0.00001 0.00000 -0.00033 -0.00033 0.39631 D2 2.85603 -0.00003 0.00000 -0.00197 -0.00197 2.85406 D3 -1.56546 0.00001 0.00000 -0.00054 -0.00054 -1.56600 D4 3.10113 0.00001 0.00000 -0.00020 -0.00020 3.10094 D5 -0.72265 -0.00004 0.00000 -0.00184 -0.00184 -0.72449 D6 1.13904 0.00000 0.00000 -0.00041 -0.00041 1.13863 D7 -0.39463 0.00003 0.00000 0.00142 0.00142 -0.39321 D8 -2.85738 -0.00001 0.00000 0.00027 0.00026 -2.85712 D9 1.56657 0.00003 0.00000 0.00118 0.00118 1.56776 D10 -3.09910 0.00004 0.00000 0.00138 0.00138 -3.09773 D11 0.72133 0.00000 0.00000 0.00022 0.00022 0.72155 D12 -1.13790 0.00004 0.00000 0.00113 0.00113 -1.13676 D13 -0.94369 0.00000 0.00000 0.00073 0.00073 -0.94296 D14 -3.09933 0.00001 0.00000 0.00098 0.00098 -3.09835 D15 1.17376 0.00000 0.00000 0.00096 0.00096 1.17472 D16 -3.09936 0.00001 0.00000 0.00101 0.00101 -3.09835 D17 1.02818 0.00001 0.00000 0.00126 0.00126 1.02944 D18 -0.98191 0.00001 0.00000 0.00124 0.00124 -0.98067 D19 1.17376 0.00000 0.00000 0.00096 0.00096 1.17472 D20 -0.98188 0.00001 0.00000 0.00121 0.00121 -0.98067 D21 -2.99197 0.00000 0.00000 0.00119 0.00119 -2.99078 D22 0.94294 0.00002 0.00000 -0.00017 -0.00017 0.94277 D23 3.09871 0.00001 0.00000 -0.00027 -0.00027 3.09844 D24 -1.17431 0.00000 0.00000 -0.00050 -0.00050 -1.17480 D25 3.09872 0.00001 0.00000 -0.00028 -0.00028 3.09844 D26 -1.02869 0.00000 0.00000 -0.00038 -0.00038 -1.02907 D27 0.98148 0.00000 0.00000 -0.00061 -0.00061 0.98087 D28 -1.17431 0.00000 0.00000 -0.00049 -0.00049 -1.17480 D29 0.98147 0.00000 0.00000 -0.00060 -0.00060 0.98087 D30 2.99163 -0.00001 0.00000 -0.00082 -0.00082 2.99081 D31 -1.56553 0.00001 0.00000 -0.00047 -0.00047 -1.56600 D32 0.39656 0.00001 0.00000 -0.00026 -0.00026 0.39630 D33 2.85594 -0.00003 0.00000 -0.00187 -0.00187 2.85407 D34 1.13901 0.00000 0.00000 -0.00038 -0.00038 1.13863 D35 3.10110 0.00001 0.00000 -0.00017 -0.00017 3.10093 D36 -0.72271 -0.00003 0.00000 -0.00178 -0.00178 -0.72449 D37 1.56665 0.00003 0.00000 0.00110 0.00110 1.56775 D38 -0.39457 0.00003 0.00000 0.00136 0.00136 -0.39321 D39 -2.85737 -0.00001 0.00000 0.00025 0.00025 -2.85712 D40 -1.13786 0.00004 0.00000 0.00110 0.00109 -1.13676 D41 -3.09908 0.00004 0.00000 0.00135 0.00135 -3.09773 D42 0.72131 0.00000 0.00000 0.00025 0.00025 0.72155 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.002467 0.001800 NO RMS Displacement 0.000855 0.001200 YES Predicted change in Energy=-3.470706D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-288|Freq|RB3LYP|6-31G(d)|C6H10|LH2313|27-No v-2015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||chair_ts_guess_lh2313||0,1|C,1.429172343,-0.0019656997,0.271 4190661|H,1.812382283,-0.0023483789,1.2923942677|C,0.9530311385,1.2172 717519,-0.2468813175|H,1.3124160212,2.143629317,0.2009850839|H,0.82584 86912,1.2981227754,-1.3250164135|C,0.951861113,-1.2198931502,-0.247211 721|H,1.3082799445,-2.1471992933,0.200999969|H,0.8231426699,-1.3004343 941,-1.3251422233|C,-1.4291316589,0.0020137242,-0.2713745395|H,-1.8124 036403,0.002837805,-1.2923273812|C,-0.949618521,1.2198695192,0.2470723 358|H,-1.3064629304,2.1472485316,-0.2007068744|H,-0.8222360956,1.30024 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