Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4392. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 19-Jan-2016 ****************************************** %chk=H:\Zeinab\year 3\Chemistry\Transition Structures\TS\Chair\Cope_chair_TS_opt imise_frozen_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(ts,modredundant) hf/3-21g geom=connectivity integral=grid=ultra fine ---------------------------------------------------------------------- 1/5=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 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; 1/5=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.07011 -1.20759 -0.25367 C 1.07058 -1.20724 0.25368 C 1.43933 -0.00086 -0.3041 C 1.0644 1.2086 0.25393 C -1.06486 1.2083 -0.25391 C -1.43937 -0.00134 0.30406 H 0.89115 -1.27469 1.30922 H 1.35645 -2.12886 -0.21845 H -0.89052 -1.27493 -1.3092 H -1.35577 -2.12931 0.2184 H 0.89468 1.27542 1.31136 H 1.35596 2.12931 -0.21673 H -1.3567 2.12888 0.21683 H -0.89493 1.27535 -1.31129 H -1.80365 -0.00051 1.31651 H 1.80348 0.0001 -1.3166 Add virtual bond connecting atoms C1 and C2 Dist= 4.16D+00. Add virtual bond connecting atoms C5 and C4 Dist= 4.14D+00. The following ModRedundant input section has been read: B 4 5 D B 1 2 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R2 R(1,6) 1.3793 estimate D2E/DX2 ! ! R3 R(1,9) 1.0728 estimate D2E/DX2 ! ! R4 R(1,10) 1.0743 estimate D2E/DX2 ! ! R5 R(2,3) 1.3793 estimate D2E/DX2 ! ! R6 R(2,7) 1.0728 estimate D2E/DX2 ! ! R7 R(2,8) 1.0743 estimate D2E/DX2 ! ! R8 R(3,4) 1.3838 estimate D2E/DX2 ! ! R9 R(3,16) 1.076 estimate D2E/DX2 ! ! R10 R(4,5) 2.189 calc D2E/DXDY, step= 0.0026 ! ! R11 R(4,11) 1.0731 estimate D2E/DX2 ! ! R12 R(4,12) 1.0743 estimate D2E/DX2 ! ! R13 R(5,6) 1.3838 estimate D2E/DX2 ! ! R14 R(5,13) 1.0743 estimate D2E/DX2 ! ! R15 R(5,14) 1.0731 estimate D2E/DX2 ! ! R16 R(6,15) 1.076 estimate D2E/DX2 ! ! A1 A(2,1,6) 99.6195 estimate D2E/DX2 ! ! A2 A(2,1,9) 93.6706 estimate D2E/DX2 ! ! A3 A(2,1,10) 99.0641 estimate D2E/DX2 ! ! A4 A(6,1,9) 119.8389 estimate D2E/DX2 ! ! A5 A(6,1,10) 120.0984 estimate D2E/DX2 ! ! A6 A(9,1,10) 115.0247 estimate D2E/DX2 ! ! A7 A(1,2,3) 99.6144 estimate D2E/DX2 ! ! A8 A(1,2,7) 93.6779 estimate D2E/DX2 ! ! A9 A(1,2,8) 99.0586 estimate D2E/DX2 ! ! A10 A(3,2,7) 119.8412 estimate D2E/DX2 ! ! A11 A(3,2,8) 120.0986 estimate D2E/DX2 ! ! A12 A(7,2,8) 115.0239 estimate D2E/DX2 ! ! A13 A(2,3,4) 121.9347 estimate D2E/DX2 ! ! A14 A(2,3,16) 118.1512 estimate D2E/DX2 ! ! A15 A(4,3,16) 118.0595 estimate D2E/DX2 ! ! A16 A(3,4,5) 99.7809 estimate D2E/DX2 ! ! A17 A(3,4,11) 119.6489 estimate D2E/DX2 ! ! A18 A(3,4,12) 119.9243 estimate D2E/DX2 ! ! A19 A(5,4,11) 94.2882 estimate D2E/DX2 ! ! A20 A(5,4,12) 99.3498 estimate D2E/DX2 ! ! A21 A(11,4,12) 114.9146 estimate D2E/DX2 ! ! A22 A(4,5,6) 99.7781 estimate D2E/DX2 ! ! A23 A(4,5,13) 99.35 estimate D2E/DX2 ! ! A24 A(4,5,14) 94.2759 estimate D2E/DX2 ! ! A25 A(6,5,13) 119.924 estimate D2E/DX2 ! ! A26 A(6,5,14) 119.6574 estimate D2E/DX2 ! ! A27 A(13,5,14) 114.9132 estimate D2E/DX2 ! ! A28 A(1,6,5) 121.9374 estimate D2E/DX2 ! ! A29 A(1,6,15) 118.1507 estimate D2E/DX2 ! ! A30 A(5,6,15) 118.0579 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -54.9892 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 66.1163 estimate D2E/DX2 ! ! D3 D(6,1,2,8) -177.8135 estimate D2E/DX2 ! ! D4 D(9,1,2,3) 66.1132 estimate D2E/DX2 ! ! D5 D(9,1,2,7) -172.7813 estimate D2E/DX2 ! ! D6 D(9,1,2,8) -56.7111 estimate D2E/DX2 ! ! D7 D(10,1,2,3) -177.8165 estimate D2E/DX2 ! ! D8 D(10,1,2,7) -56.711 estimate D2E/DX2 ! ! D9 D(10,1,2,8) 59.3592 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 71.9756 estimate D2E/DX2 ! ! D11 D(2,1,6,15) -92.2149 estimate D2E/DX2 ! ! D12 D(9,1,6,5) -27.933 estimate D2E/DX2 ! ! D13 D(9,1,6,15) 167.8765 estimate D2E/DX2 ! ! D14 D(10,1,6,5) 178.4108 estimate D2E/DX2 ! ! D15 D(10,1,6,15) 14.2203 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 71.9793 estimate D2E/DX2 ! ! D17 D(1,2,3,16) -92.2088 estimate D2E/DX2 ! ! D18 D(7,2,3,4) -27.9354 estimate D2E/DX2 ! ! D19 D(7,2,3,16) 167.8766 estimate D2E/DX2 ! ! D20 D(8,2,3,4) 178.4045 estimate D2E/DX2 ! ! D21 D(8,2,3,16) 14.2164 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -72.16 estimate D2E/DX2 ! ! D23 D(2,3,4,11) 28.5263 estimate D2E/DX2 ! ! D24 D(2,3,4,12) -178.9844 estimate D2E/DX2 ! ! D25 D(16,3,4,5) 92.0419 estimate D2E/DX2 ! ! D26 D(16,3,4,11) -167.2718 estimate D2E/DX2 ! ! D27 D(16,3,4,12) -14.7825 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 55.0037 estimate D2E/DX2 ! ! D29 D(3,4,5,13) 177.7824 estimate D2E/DX2 ! ! D30 D(3,4,5,14) -66.087 estimate D2E/DX2 ! ! D31 D(11,4,5,6) -66.0817 estimate D2E/DX2 ! ! D32 D(11,4,5,13) 56.697 estimate D2E/DX2 ! ! D33 D(11,4,5,14) 172.8276 estimate D2E/DX2 ! ! D34 D(12,4,5,6) 177.7835 estimate D2E/DX2 ! ! D35 D(12,4,5,13) -59.4377 estimate D2E/DX2 ! ! D36 D(12,4,5,14) 56.6928 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -72.1521 estimate D2E/DX2 ! ! D38 D(4,5,6,15) 92.0524 estimate D2E/DX2 ! ! D39 D(13,5,6,1) -178.975 estimate D2E/DX2 ! ! D40 D(13,5,6,15) -14.7704 estimate D2E/DX2 ! ! D41 D(14,5,6,1) 28.5203 estimate D2E/DX2 ! ! D42 D(14,5,6,15) -167.2752 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070113 -1.207587 -0.253673 2 6 0 1.070584 -1.207238 0.253685 3 6 0 1.439331 -0.000862 -0.304100 4 6 0 1.064402 1.208603 0.253926 5 6 0 -1.064861 1.208301 -0.253905 6 6 0 -1.439365 -0.001342 0.304059 7 1 0 0.891150 -1.274688 1.309221 8 1 0 1.356454 -2.128865 -0.218452 9 1 0 -0.890522 -1.274933 -1.309197 10 1 0 -1.355772 -2.129311 0.218396 11 1 0 0.894679 1.275422 1.311363 12 1 0 1.355956 2.129310 -0.216727 13 1 0 -1.356704 2.128876 0.216833 14 1 0 -0.894932 1.275347 -1.311295 15 1 0 -1.803652 -0.000513 1.316509 16 1 0 1.803482 0.000104 -1.316595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.199999 0.000000 3 C 2.784967 1.379291 0.000000 4 C 3.263707 2.415850 1.383753 0.000000 5 C 2.415893 3.263832 2.781290 2.188984 0.000000 6 C 1.379289 2.785062 2.942236 2.781246 1.383767 7 H 2.508724 1.072802 2.127426 2.703775 3.526269 8 H 2.595809 1.074258 2.131338 3.383361 4.123190 9 H 1.072809 2.508609 2.839312 3.526051 2.703791 10 H 1.074255 2.595893 3.551886 4.123126 3.383392 11 H 3.532008 2.704298 2.129617 1.073054 2.508858 12 H 4.125779 3.381609 2.133592 1.074346 2.590366 13 H 3.381641 4.125863 3.553163 2.590372 1.074349 14 H 2.704480 3.532088 2.844633 2.508657 1.073054 15 H 2.112008 3.293481 3.625371 3.288887 2.115004 16 H 3.293307 2.112012 1.075989 2.115005 3.288836 6 7 8 9 10 6 C 0.000000 7 H 2.839553 0.000000 8 H 3.551898 1.811053 0.000000 9 H 2.127407 3.167091 2.639664 0.000000 10 H 2.131332 2.639874 2.747181 1.811065 0.000000 11 H 2.844740 2.550113 3.760683 4.069225 4.225081 12 H 3.553128 3.759224 4.258175 4.222443 5.067410 13 H 2.133605 4.222606 5.067451 3.759257 4.258187 14 H 2.129721 4.069382 4.225128 2.550285 3.760853 15 H 1.075993 2.980861 4.107585 3.058151 2.436848 16 H 3.625270 3.058162 2.436855 2.980509 4.107492 11 12 13 14 15 11 H 0.000000 12 H 1.810238 0.000000 13 H 2.644826 2.747089 0.000000 14 H 3.175066 2.644585 1.810226 0.000000 15 H 2.984799 4.107321 2.437898 3.059239 0.000000 16 H 3.059171 2.437930 4.107292 2.984579 4.465944 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 -1.070113 -1.207587 -0.253673 2 6 0 1.070584 -1.207238 0.253685 3 6 0 1.439331 -0.000862 -0.304100 4 6 0 1.064402 1.208603 0.253926 5 6 0 -1.064861 1.208301 -0.253905 6 6 0 -1.439365 -0.001342 0.304059 7 1 0 0.891150 -1.274688 1.309221 8 1 0 1.356454 -2.128865 -0.218452 9 1 0 -0.890522 -1.274933 -1.309197 10 1 0 -1.355772 -2.129310 0.218396 11 1 0 0.894679 1.275422 1.311363 12 1 0 1.355956 2.129310 -0.216727 13 1 0 -1.356704 2.128876 0.216833 14 1 0 -0.894932 1.275347 -1.311295 15 1 0 -1.803652 -0.000513 1.316509 16 1 0 1.803482 0.000104 -1.316595 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5625310 3.6749224 2.3344843 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8444740186 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615434178 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0021 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17074 -11.16996 -11.16965 -11.16904 -11.15281 Alpha occ. eigenvalues -- -11.15279 -1.08985 -1.03925 -0.94045 -0.87923 Alpha occ. eigenvalues -- -0.75827 -0.74721 -0.65316 -0.63675 -0.60343 Alpha occ. eigenvalues -- -0.57867 -0.52959 -0.51223 -0.50430 -0.49643 Alpha occ. eigenvalues -- -0.47979 -0.30212 -0.30158 Alpha virt. eigenvalues -- 0.15940 0.16828 0.28175 0.28802 0.31303 Alpha virt. eigenvalues -- 0.32024 0.32728 0.32987 0.37704 0.38170 Alpha virt. eigenvalues -- 0.38737 0.38751 0.41751 0.53930 0.53996 Alpha virt. eigenvalues -- 0.58213 0.58599 0.87564 0.88072 0.88607 Alpha virt. eigenvalues -- 0.93221 0.98180 0.99596 1.06279 1.07166 Alpha virt. eigenvalues -- 1.07214 1.08382 1.11724 1.13211 1.18395 Alpha virt. eigenvalues -- 1.24370 1.29990 1.30310 1.31636 1.33862 Alpha virt. eigenvalues -- 1.34731 1.38120 1.40402 1.41122 1.43303 Alpha virt. eigenvalues -- 1.46202 1.50980 1.60805 1.64878 1.65563 Alpha virt. eigenvalues -- 1.75838 1.86589 1.97348 2.23581 2.26282 Alpha virt. eigenvalues -- 2.66567 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.305948 0.091221 -0.036443 -0.016918 -0.106178 0.444889 2 C 0.091221 5.305938 0.444899 -0.106195 -0.016914 -0.036429 3 C -0.036443 0.444899 5.273576 0.437603 -0.037166 -0.038850 4 C -0.016918 -0.106195 0.437603 5.305674 0.101581 -0.037169 5 C -0.106178 -0.016914 -0.037166 0.101581 5.305642 0.437616 6 C 0.444889 -0.036429 -0.038850 -0.037169 0.437616 5.273544 7 H -0.011921 0.397399 -0.051680 0.000558 0.000325 -0.003864 8 H -0.006421 0.389830 -0.046174 0.003065 0.000123 0.000518 9 H 0.397402 -0.011927 -0.003866 0.000326 0.000559 -0.051686 10 H 0.389833 -0.006419 0.000518 0.000123 0.003064 -0.046173 11 H 0.000328 0.000615 -0.051566 0.396811 -0.012241 -0.003758 12 H 0.000127 0.003082 -0.045956 0.389477 -0.006950 0.000533 13 H 0.003081 0.000127 0.000533 -0.006946 0.389475 -0.045957 14 H 0.000616 0.000328 -0.003759 -0.012248 0.396807 -0.051549 15 H -0.041029 0.000119 0.000026 0.000148 -0.040843 0.405941 16 H 0.000119 -0.041028 0.405940 -0.040842 0.000148 0.000026 7 8 9 10 11 12 1 C -0.011921 -0.006421 0.397402 0.389833 0.000328 0.000127 2 C 0.397399 0.389830 -0.011927 -0.006419 0.000615 0.003082 3 C -0.051680 -0.046174 -0.003866 0.000518 -0.051566 -0.045956 4 C 0.000558 0.003065 0.000326 0.000123 0.396811 0.389477 5 C 0.000325 0.000123 0.000559 0.003064 -0.012241 -0.006950 6 C -0.003864 0.000518 -0.051686 -0.046173 -0.003758 0.000533 7 H 0.469350 -0.023605 0.000533 -0.000259 0.001813 -0.000017 8 H -0.023605 0.470649 -0.000259 -0.000057 -0.000017 -0.000058 9 H 0.000533 -0.000259 0.469361 -0.023604 0.000002 -0.000005 10 H -0.000259 -0.000057 -0.023604 0.470645 -0.000005 0.000000 11 H 0.001813 -0.000017 0.000002 -0.000005 0.470294 -0.023664 12 H -0.000017 -0.000058 -0.000005 0.000000 -0.023664 0.471325 13 H -0.000005 0.000000 -0.000017 -0.000058 -0.000247 -0.000045 14 H 0.000002 -0.000005 0.001812 -0.000017 0.000536 -0.000248 15 H 0.000271 -0.000007 0.002201 -0.002146 0.000267 -0.000008 16 H 0.002201 -0.002146 0.000271 -0.000007 0.002194 -0.002144 13 14 15 16 1 C 0.003081 0.000616 -0.041029 0.000119 2 C 0.000127 0.000328 0.000119 -0.041028 3 C 0.000533 -0.003759 0.000026 0.405940 4 C -0.006946 -0.012248 0.000148 -0.040842 5 C 0.389475 0.396807 -0.040843 0.000148 6 C -0.045957 -0.051549 0.405941 0.000026 7 H -0.000005 0.000002 0.000271 0.002201 8 H 0.000000 -0.000005 -0.000007 -0.002146 9 H -0.000017 0.001812 0.002201 0.000271 10 H -0.000058 -0.000017 -0.002146 -0.000007 11 H -0.000247 0.000536 0.000267 0.002194 12 H -0.000045 -0.000248 -0.000008 -0.002144 13 H 0.471322 -0.023665 -0.002144 -0.000008 14 H -0.023665 0.470278 0.002193 0.000267 15 H -0.002144 0.002193 0.464334 0.000003 16 H -0.000008 0.000267 0.000003 0.464336 Mulliken charges: 1 1 C -0.414655 2 C -0.414646 3 C -0.247634 4 C -0.415048 5 C -0.415049 6 C -0.247632 7 H 0.218900 8 H 0.214564 9 H 0.218899 10 H 0.214563 11 H 0.218639 12 H 0.214550 13 H 0.214554 14 H 0.218652 15 H 0.210674 16 H 0.210670 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018807 2 C 0.018818 3 C -0.036964 4 C 0.018141 5 C 0.018156 6 C -0.036958 Electronic spatial extent (au): = 593.8393 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0014 Z= 0.0000 Tot= 0.0014 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9888 YY= -35.6217 ZZ= -36.6168 XY= -0.0015 XZ= -1.9098 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2464 YY= 3.1207 ZZ= 2.1256 XY= -0.0015 XZ= -1.9098 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= -0.1004 ZZZ= 0.0001 XYY= 0.0001 XXY= 0.1013 XXZ= 0.0017 XZZ= 0.0009 YZZ= -0.0085 YYZ= -0.0003 XYZ= 0.0228 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -440.6672 YYYY= -307.7723 ZZZZ= -87.0736 XXXY= -0.0101 XXXZ= -13.5609 YYYX= -0.0026 YYYZ= -0.0026 ZZZX= -2.5997 ZZZY= -0.0013 XXYY= -116.2529 XXZZ= -78.5766 YYZZ= -68.7633 XXYZ= -0.0008 YYXZ= -4.1271 ZZXY= -0.0007 N-N= 2.278444740186D+02 E-N=-9.939640054425D+02 KE= 2.311187288378D+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 0.009161980 0.000016663 0.002163212 2 6 -0.009164863 0.000008090 -0.002180165 3 6 0.000010034 0.000049160 0.000014771 4 6 -0.012278378 -0.000040512 -0.002957172 5 6 0.012303167 -0.000043542 0.002973697 6 6 -0.000011945 0.000062124 -0.000017669 7 1 -0.000009058 -0.000008169 0.000018126 8 1 0.000001464 0.000003593 0.000000185 9 1 0.000003517 -0.000012350 -0.000012619 10 1 0.000002679 0.000001520 0.000001716 11 1 -0.000003029 -0.000005404 -0.000002477 12 1 0.000002325 -0.000000645 -0.000000906 13 1 -0.000006857 -0.000004069 -0.000000533 14 1 -0.000012442 -0.000017538 0.000002132 15 1 0.000006749 -0.000003889 -0.000003471 16 1 -0.000005343 -0.000005033 0.000001170 ------------------------------------------------------------------- Cartesian Forces: Max 0.012303167 RMS 0.003218100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012410996 RMS 0.001677062 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071930 RMS(Int)= 0.00014016 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.068916 -1.207548 -0.253384 2 6 0 1.069387 -1.207200 0.253396 3 6 0 1.438700 -0.000894 -0.304189 4 6 0 1.064289 1.208643 0.254005 5 6 0 -1.064748 1.208341 -0.253985 6 6 0 -1.438734 -0.001373 0.304148 7 1 0 0.889905 -1.274668 1.308923 8 1 0 1.354977 -2.128868 -0.218829 9 1 0 -0.889277 -1.274913 -1.308899 10 1 0 -1.354295 -2.129313 0.218773 11 1 0 0.894518 1.275442 1.311436 12 1 0 1.356164 2.129307 -0.216534 13 1 0 -1.356911 2.128873 0.216639 14 1 0 -0.894772 1.275367 -1.311368 15 1 0 -1.803066 -0.000593 1.316581 16 1 0 1.802896 0.000024 -1.316668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.197536 0.000000 3 C 2.783296 1.379300 0.000000 4 C 3.262819 2.415849 1.383743 0.000000 5 C 2.415892 3.262944 2.780651 2.188801 0.000000 6 C 1.379298 2.783391 2.941037 2.780607 1.383758 7 H 2.506449 1.072802 2.127395 2.703719 3.525433 8 H 2.593315 1.074258 2.131331 3.383350 4.122289 9 H 1.072809 2.506334 2.837612 3.525215 2.703735 10 H 1.074255 2.593400 3.550279 4.122225 3.383382 11 H 3.531144 2.704356 2.129650 1.073054 2.508739 12 H 4.125163 3.381620 2.133600 1.074346 2.590443 13 H 3.381652 4.125246 3.552831 2.590449 1.074349 14 H 2.704538 3.531225 2.844001 2.508538 1.073054 15 H 2.111991 3.291998 3.624355 3.288320 2.115021 16 H 3.291825 2.111996 1.075989 2.115022 3.288268 6 7 8 9 10 6 C 0.000000 7 H 2.837853 0.000000 8 H 3.550290 1.811071 0.000000 9 H 2.127375 3.165198 2.637075 0.000000 10 H 2.131325 2.637286 2.744385 1.811083 0.000000 11 H 2.844109 2.550115 3.760726 4.068463 4.224149 12 H 3.552796 3.759183 4.258175 4.221845 5.066746 13 H 2.133613 4.222009 5.066787 3.759216 4.258188 14 H 2.129754 4.068621 4.224196 2.550287 3.760896 15 H 1.075993 2.979164 4.106127 3.058112 2.436807 16 H 3.624253 3.058123 2.436814 2.978812 4.106033 11 12 13 14 15 11 H 0.000000 12 H 1.810219 0.000000 13 H 2.644969 2.747438 0.000000 14 H 3.175006 2.644728 1.810207 0.000000 15 H 2.984168 4.107024 2.437940 3.059279 0.000000 16 H 3.059211 2.437973 4.106996 2.983948 4.465083 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 -1.068915 -1.207560 -0.253384 2 6 0 1.069388 -1.207209 0.253396 3 6 0 1.438700 -0.000902 -0.304189 4 6 0 1.064287 1.208635 0.254005 5 6 0 -1.064750 1.208329 -0.253985 6 6 0 -1.438734 -0.001385 0.304148 7 1 0 0.889906 -1.274677 1.308923 8 1 0 1.354980 -2.128876 -0.218829 9 1 0 -0.889275 -1.274925 -1.308899 10 1 0 -1.354292 -2.129325 0.218773 11 1 0 0.894517 1.275433 1.311436 12 1 0 1.356161 2.129298 -0.216534 13 1 0 -1.356914 2.128861 0.216639 14 1 0 -0.894774 1.275356 -1.311368 15 1 0 -1.803066 -0.000606 1.316581 16 1 0 1.802896 0.000016 -1.316668 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5625916 3.6783721 2.3358578 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8839450400 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\TS\Chair\Cope_chair_TS_optimise_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000013 -0.000001 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615482147 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0021 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 0.009347313 -0.000110972 0.002099934 2 6 -0.009350166 -0.000119615 -0.002116854 3 6 0.000144372 0.000326104 0.000021008 4 6 -0.012077393 -0.000180235 -0.002998042 5 6 0.012102233 -0.000183328 0.003014551 6 6 -0.000146360 0.000339005 -0.000023902 7 1 0.000074953 -0.000020235 0.000036732 8 1 0.000043902 0.000002461 0.000019783 9 1 -0.000080511 -0.000024445 -0.000031240 10 1 -0.000039747 0.000000376 -0.000017886 11 1 -0.000017788 -0.000009663 -0.000008606 12 1 -0.000013893 -0.000000745 -0.000013577 13 1 0.000009354 -0.000004167 0.000012135 14 1 0.000002327 -0.000021788 0.000008266 15 1 0.000009659 0.000004193 -0.000001848 16 1 -0.000008255 0.000003052 -0.000000455 ------------------------------------------------------------------- Cartesian Forces: Max 0.012102233 RMS 0.003209591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012247567 RMS 0.001658395 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071867 RMS(Int)= 0.00014021 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070001 -1.207625 -0.253752 2 6 0 1.070471 -1.207277 0.253764 3 6 0 1.438702 -0.000830 -0.304189 4 6 0 1.063205 1.208563 0.253635 5 6 0 -1.063664 1.208261 -0.253615 6 6 0 -1.438736 -0.001310 0.304148 7 1 0 0.890991 -1.274708 1.309293 8 1 0 1.356663 -2.128861 -0.218259 9 1 0 -0.890363 -1.274953 -1.309270 10 1 0 -1.355981 -2.129307 0.218203 11 1 0 0.893434 1.275402 1.311064 12 1 0 1.354481 2.129312 -0.217106 13 1 0 -1.355229 2.128879 0.217212 14 1 0 -0.893688 1.275327 -1.310995 15 1 0 -1.803068 -0.000433 1.316581 16 1 0 1.802898 0.000184 -1.316668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.199816 0.000000 3 C 2.784329 1.379282 0.000000 4 C 3.262817 2.415851 1.383763 0.000000 5 C 2.415894 3.262941 2.779622 2.186521 0.000000 6 C 1.379280 2.784424 2.941042 2.779578 1.383777 7 H 2.508605 1.072802 2.127458 2.703832 3.525406 8 H 2.595888 1.074258 2.131345 3.383372 4.122574 9 H 1.072809 2.508490 2.838683 3.525188 2.703848 10 H 1.074255 2.595972 3.551557 4.122510 3.383404 11 H 3.531168 2.704241 2.129584 1.073054 2.506584 12 H 4.124876 3.381598 2.133585 1.074346 2.587875 13 H 3.381630 4.124960 3.551559 2.587882 1.074349 14 H 2.704422 3.531248 2.842935 2.506383 1.073054 15 H 2.112025 3.292914 3.624358 3.287407 2.114988 16 H 3.292741 2.112029 1.075989 2.114989 3.287356 6 7 8 9 10 6 C 0.000000 7 H 2.838924 0.000000 8 H 3.551569 1.811035 0.000000 9 H 2.127439 3.167032 2.639808 0.000000 10 H 2.131339 2.640019 2.747532 1.811047 0.000000 11 H 2.843043 2.550111 3.760641 4.068463 4.224483 12 H 3.551524 3.759265 4.258174 4.221513 5.066748 13 H 2.133597 4.221676 5.066789 3.759298 4.258186 14 H 2.129687 4.068620 4.224530 2.550283 3.760811 15 H 1.075993 2.980232 4.107292 3.058190 2.436890 16 H 3.624257 3.058202 2.436896 2.979880 4.107198 11 12 13 14 15 11 H 0.000000 12 H 1.810257 0.000000 13 H 2.642238 2.744297 0.000000 14 H 3.173169 2.641997 1.810245 0.000000 15 H 2.983104 4.105865 2.437856 3.059198 0.000000 16 H 3.059130 2.437888 4.105837 2.982884 4.465086 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 -1.069999 -1.207616 -0.253752 2 6 0 1.070472 -1.207265 0.253764 3 6 0 1.438702 -0.000819 -0.304189 4 6 0 1.063204 1.208574 0.253635 5 6 0 -1.063666 1.208270 -0.253615 6 6 0 -1.438736 -0.001302 0.304148 7 1 0 0.890992 -1.274696 1.309293 8 1 0 1.356665 -2.128850 -0.218259 9 1 0 -0.890362 -1.274944 -1.309270 10 1 0 -1.355978 -2.129298 0.218203 11 1 0 0.893433 1.275413 1.311064 12 1 0 1.354479 2.129324 -0.217106 13 1 0 -1.355231 2.128888 0.217212 14 1 0 -0.893689 1.275336 -1.310995 15 1 0 -1.803068 -0.000424 1.316581 16 1 0 1.802898 0.000196 -1.316668 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5626023 3.6783593 2.3358546 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8839932835 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\TS\Chair\Cope_chair_TS_optimise_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615496040 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0021 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 0.008960138 0.000157431 0.002204400 2 6 -0.008963068 0.000148950 -0.002221373 3 6 0.000143490 -0.000230246 0.000020157 4 6 -0.012471917 0.000088935 -0.002895002 5 6 0.012496677 0.000085977 0.002911566 6 6 -0.000145290 -0.000217322 -0.000023051 7 1 -0.000023785 -0.000004282 0.000011869 8 1 -0.000014491 0.000003555 -0.000012161 9 1 0.000018238 -0.000008463 -0.000006358 10 1 0.000018632 0.000001488 0.000014066 11 1 0.000081079 0.000006888 0.000016223 12 1 0.000046599 0.000000533 0.000019378 13 1 -0.000051117 -0.000002899 -0.000020815 14 1 -0.000096594 -0.000005271 -0.000016592 15 1 0.000009277 -0.000012063 -0.000001920 16 1 -0.000007869 -0.000013210 -0.000000386 ------------------------------------------------------------------- Cartesian Forces: Max 0.012496677 RMS 0.003224962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012333448 RMS 0.001660381 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.05004 0.00791 0.01528 0.01797 0.02375 Eigenvalues --- 0.02413 0.03562 0.04667 0.06016 0.06107 Eigenvalues --- 0.06229 0.06343 0.06749 0.07196 0.07283 Eigenvalues --- 0.07915 0.07982 0.08005 0.08326 0.08387 Eigenvalues --- 0.08969 0.09384 0.11179 0.13962 0.15161 Eigenvalues --- 0.15465 0.16913 0.22055 0.36483 0.36483 Eigenvalues --- 0.36686 0.36687 0.36697 0.36698 0.36847 Eigenvalues --- 0.36848 0.36878 0.36879 0.44482 0.47970 Eigenvalues --- 0.48858 0.49005 Eigenvectors required to have negative eigenvalues: R10 R1 A1 A7 A16 1 0.62727 -0.60343 0.11252 0.11251 -0.11097 A22 R13 R8 R5 R2 1 -0.11097 -0.09114 -0.09114 0.08932 0.08932 RFO step: Lambda0=9.974787797D-05 Lambda=-6.58358994D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.690 Iteration 1 RMS(Cart)= 0.03121575 RMS(Int)= 0.00280464 Iteration 2 RMS(Cart)= 0.00385983 RMS(Int)= 0.00019958 Iteration 3 RMS(Cart)= 0.00000314 RMS(Int)= 0.00019957 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 -0.00964 0.00000 -0.22708 -0.22708 3.93032 R2 2.60648 -0.00001 0.00000 0.00484 0.00484 2.61132 R3 2.02732 0.00001 0.00000 0.00022 0.00022 2.02754 R4 2.03005 0.00000 0.00000 0.00057 0.00057 2.03062 R5 2.60648 -0.00001 0.00000 0.00484 0.00484 2.61132 R6 2.02730 0.00002 0.00000 0.00023 0.00023 2.02753 R7 2.03005 0.00000 0.00000 0.00057 0.00057 2.03062 R8 2.61491 -0.00004 0.00000 0.00049 0.00050 2.61541 R9 2.03332 0.00000 0.00000 0.00013 0.00013 2.03345 R10 4.13658 -0.01241 0.00000 -0.18472 -0.18472 3.95186 R11 2.02778 0.00000 0.00000 0.00013 0.00013 2.02791 R12 2.03022 0.00000 0.00000 0.00057 0.00057 2.03079 R13 2.61494 -0.00006 0.00000 0.00047 0.00047 2.61541 R14 2.03023 0.00000 0.00000 0.00056 0.00056 2.03079 R15 2.02778 -0.00001 0.00000 0.00013 0.00013 2.02790 R16 2.03333 -0.00001 0.00000 0.00012 0.00012 2.03345 A1 1.73869 -0.00029 0.00000 0.02314 0.02337 1.76205 A2 1.63486 0.00004 0.00000 0.01911 0.01914 1.65400 A3 1.72899 0.00017 0.00000 0.00745 0.00741 1.73641 A4 2.09158 0.00005 0.00000 -0.00664 -0.00739 2.08419 A5 2.09611 0.00001 0.00000 -0.00830 -0.00863 2.08749 A6 2.00756 -0.00002 0.00000 -0.00713 -0.00750 2.00006 A7 1.73860 -0.00028 0.00000 0.02319 0.02341 1.76201 A8 1.63499 0.00003 0.00000 0.01906 0.01909 1.65408 A9 1.72890 0.00018 0.00000 0.00748 0.00744 1.73634 A10 2.09162 0.00005 0.00000 -0.00667 -0.00742 2.08421 A11 2.09612 0.00001 0.00000 -0.00830 -0.00862 2.08749 A12 2.00755 -0.00002 0.00000 -0.00712 -0.00749 2.00006 A13 2.12816 0.00000 0.00000 -0.01505 -0.01563 2.11253 A14 2.06213 0.00002 0.00000 0.00280 0.00273 2.06486 A15 2.06053 -0.00002 0.00000 0.00285 0.00278 2.06331 A16 1.74151 0.00029 0.00000 0.01551 0.01573 1.75724 A17 2.08827 -0.00004 0.00000 -0.00542 -0.00587 2.08240 A18 2.09307 -0.00002 0.00000 -0.00674 -0.00693 2.08615 A19 1.64564 -0.00004 0.00000 0.01430 0.01431 1.65995 A20 1.73398 -0.00017 0.00000 0.00920 0.00913 1.74311 A21 2.00564 0.00002 0.00000 -0.00588 -0.00613 1.99951 A22 1.74146 0.00030 0.00000 0.01555 0.01577 1.75722 A23 1.73399 -0.00017 0.00000 0.00921 0.00913 1.74312 A24 1.64543 -0.00003 0.00000 0.01441 0.01441 1.65984 A25 2.09307 -0.00002 0.00000 -0.00674 -0.00693 2.08614 A26 2.08842 -0.00006 0.00000 -0.00550 -0.00595 2.08247 A27 2.00561 0.00003 0.00000 -0.00586 -0.00611 1.99950 A28 2.12821 -0.00001 0.00000 -0.01507 -0.01565 2.11256 A29 2.06212 0.00002 0.00000 0.00282 0.00275 2.06487 A30 2.06050 -0.00002 0.00000 0.00286 0.00279 2.06328 D1 -0.95974 -0.00004 0.00000 -0.00400 -0.00392 -0.96366 D2 1.15395 -0.00003 0.00000 -0.00226 -0.00211 1.15184 D3 -3.10343 -0.00002 0.00000 -0.00444 -0.00443 -3.10786 D4 1.15389 -0.00002 0.00000 -0.00223 -0.00208 1.15181 D5 -3.01560 -0.00002 0.00000 -0.00049 -0.00026 -3.01587 D6 -0.98980 0.00000 0.00000 -0.00267 -0.00259 -0.99239 D7 -3.10348 -0.00001 0.00000 -0.00442 -0.00441 -3.10789 D8 -0.98979 -0.00001 0.00000 -0.00267 -0.00260 -0.99239 D9 1.03601 0.00000 0.00000 -0.00485 -0.00492 1.03109 D10 1.25621 -0.00011 0.00000 -0.02950 -0.02940 1.22681 D11 -1.60945 -0.00010 0.00000 0.00911 0.00912 -1.60034 D12 -0.48752 0.00001 0.00000 -0.06449 -0.06430 -0.55182 D13 2.93000 0.00002 0.00000 -0.02588 -0.02579 2.90421 D14 3.11386 -0.00008 0.00000 -0.00825 -0.00826 3.10559 D15 0.24819 -0.00008 0.00000 0.03036 0.03025 0.27845 D16 1.25628 -0.00011 0.00000 -0.02952 -0.02942 1.22686 D17 -1.60935 -0.00010 0.00000 0.00909 0.00910 -1.60025 D18 -0.48756 0.00001 0.00000 -0.06448 -0.06429 -0.55185 D19 2.93000 0.00002 0.00000 -0.02586 -0.02577 2.90423 D20 3.11375 -0.00008 0.00000 -0.00820 -0.00822 3.10553 D21 0.24812 -0.00007 0.00000 0.03041 0.03030 0.27843 D22 -1.25943 -0.00010 0.00000 0.03445 0.03435 -1.22508 D23 0.49788 0.00001 0.00000 0.05936 0.05923 0.55711 D24 -3.12387 -0.00008 0.00000 0.01560 0.01557 -3.10830 D25 1.60644 -0.00010 0.00000 -0.00413 -0.00414 1.60230 D26 -2.91944 0.00001 0.00000 0.02077 0.02074 -2.89871 D27 -0.25800 -0.00008 0.00000 -0.02298 -0.02292 -0.28092 D28 0.96000 -0.00003 0.00000 0.00268 0.00251 0.96250 D29 3.10289 -0.00001 0.00000 0.00316 0.00310 3.10599 D30 -1.15344 -0.00002 0.00000 0.00182 0.00169 -1.15174 D31 -1.15334 -0.00002 0.00000 0.00177 0.00164 -1.15170 D32 0.98955 -0.00001 0.00000 0.00226 0.00223 0.99178 D33 3.01641 -0.00002 0.00000 0.00091 0.00083 3.01724 D34 3.10291 -0.00001 0.00000 0.00315 0.00308 3.10599 D35 -1.03738 0.00000 0.00000 0.00364 0.00367 -1.03371 D36 0.98948 0.00000 0.00000 0.00230 0.00227 0.99175 D37 -1.25929 -0.00011 0.00000 0.03439 0.03429 -1.22501 D38 1.60662 -0.00011 0.00000 -0.00419 -0.00420 1.60242 D39 -3.12370 -0.00008 0.00000 0.01550 0.01547 -3.10823 D40 -0.25779 -0.00009 0.00000 -0.02307 -0.02301 -0.28081 D41 0.49777 0.00002 0.00000 0.05942 0.05929 0.55706 D42 -2.91950 0.00002 0.00000 0.02084 0.02081 -2.89870 Item Value Threshold Converged? Maximum Force 0.012411 0.000450 NO RMS Force 0.001677 0.000300 NO Maximum Displacement 0.111293 0.001800 NO RMS Displacement 0.034136 0.001200 NO Predicted change in Energy=-3.294149D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.011248 -1.203334 -0.241583 2 6 0 1.011690 -1.203005 0.241569 3 6 0 1.412978 -0.000729 -0.308901 4 6 0 1.016647 1.204745 0.243597 5 6 0 -1.017056 1.204432 -0.243552 6 6 0 -1.412983 -0.001205 0.308881 7 1 0 0.850620 -1.270220 1.300203 8 1 0 1.305460 -2.125059 -0.225544 9 1 0 -0.850073 -1.270458 -1.300209 10 1 0 -1.304777 -2.125493 0.225471 11 1 0 0.861041 1.271086 1.303304 12 1 0 1.317557 2.125248 -0.222229 13 1 0 -1.318278 2.124805 0.222329 14 1 0 -0.861358 1.270925 -1.303234 15 1 0 -1.782343 -0.000865 1.319560 16 1 0 1.782238 -0.000250 -1.319616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.079835 0.000000 3 C 2.706965 1.381853 0.000000 4 C 3.185373 2.407757 1.384016 0.000000 5 C 2.407774 3.185421 2.713254 2.091234 0.000000 6 C 1.381852 2.707008 2.892699 2.713241 1.384017 7 H 2.418291 1.072925 2.125341 2.696189 3.463423 8 H 2.493386 1.074559 2.128682 3.375071 4.059546 9 H 1.072927 2.418220 2.777823 3.463323 2.696198 10 H 1.074558 2.493444 3.490897 4.059535 3.375080 11 H 3.466251 2.696498 2.126347 1.073123 2.434021 12 H 4.062409 3.374304 2.129881 1.074647 2.509736 13 H 3.374313 4.062443 3.501408 2.509749 1.074647 14 H 2.696576 3.466274 2.788979 2.433920 1.073120 15 H 2.116054 3.227046 3.586357 3.231955 2.117008 16 H 3.226938 2.116049 1.076056 2.117021 3.231906 6 7 8 9 10 6 C 0.000000 7 H 2.777951 0.000000 8 H 3.490887 1.807079 0.000000 9 H 2.125333 3.107169 2.555694 0.000000 10 H 2.128676 2.555832 2.648916 1.807080 0.000000 11 H 2.789047 2.541329 3.750824 4.020650 4.170040 12 H 3.501390 3.750338 4.250325 4.170309 5.014565 13 H 2.129878 4.170387 5.014573 3.750353 4.250321 14 H 2.126386 4.020717 4.170038 2.541409 3.750894 15 H 1.076057 2.923035 4.053896 3.056825 2.437036 16 H 3.586285 3.056827 2.437031 2.922818 4.053839 11 12 13 14 15 11 H 0.000000 12 H 1.807001 0.000000 13 H 2.578135 2.673062 0.000000 14 H 3.124212 2.578005 1.806995 0.000000 15 H 2.933531 4.062862 2.436749 3.056911 0.000000 16 H 3.056894 2.436786 4.062838 2.933386 4.435255 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 -1.007687 -1.203394 -0.256295 2 6 0 1.007990 -1.203168 0.256307 3 6 0 1.417327 -0.000919 -0.288265 4 6 0 1.013045 1.204582 0.258383 5 6 0 -1.013337 1.204372 -0.258373 6 6 0 -1.417342 -0.001239 0.288240 7 1 0 0.831495 -1.270364 1.312480 8 1 0 1.308492 -2.125242 -0.206464 9 1 0 -0.831094 -1.270538 -1.312457 10 1 0 -1.308045 -2.125533 0.206437 11 1 0 0.842005 1.270942 1.315708 12 1 0 1.320766 2.125063 -0.203014 13 1 0 -1.321273 2.124766 0.203058 14 1 0 -0.842199 1.270845 -1.315671 15 1 0 -1.801403 -0.000868 1.293424 16 1 0 1.801287 -0.000470 -1.293486 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5968423 3.9106099 2.4313619 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7007989736 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\TS\Chair\Cope_chair_TS_optimise_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.000003 0.006566 0.000028 Ang= 0.75 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618607873 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006661962 -0.002757041 0.000339989 2 6 -0.006662725 -0.002761490 -0.000345840 3 6 0.002829615 0.002303803 -0.000808685 4 6 -0.005379590 0.000521004 -0.001453289 5 6 0.005391811 0.000523294 0.001459578 6 6 -0.002833404 0.002306427 0.000808755 7 1 0.001356958 -0.000282375 0.000589618 8 1 0.000757293 -0.000438255 0.000330458 9 1 -0.001360413 -0.000284210 -0.000588687 10 1 -0.000754040 -0.000439710 -0.000329021 11 1 0.000500816 0.000289022 0.000314823 12 1 0.000223405 0.000424227 0.000138370 13 1 -0.000225099 0.000423435 -0.000139119 14 1 -0.000508126 0.000284227 -0.000317042 15 1 0.000129096 -0.000056922 -0.000090554 16 1 -0.000127558 -0.000055437 0.000090645 ------------------------------------------------------------------- Cartesian Forces: Max 0.006662725 RMS 0.002055095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003832395 RMS 0.000856275 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05028 0.00816 0.01460 0.01873 0.02386 Eigenvalues --- 0.02437 0.03559 0.04601 0.06028 0.06152 Eigenvalues --- 0.06259 0.06338 0.06912 0.07156 0.07307 Eigenvalues --- 0.07837 0.07979 0.08030 0.08414 0.08496 Eigenvalues --- 0.09102 0.09426 0.11338 0.14210 0.14954 Eigenvalues --- 0.15297 0.16925 0.22067 0.36483 0.36483 Eigenvalues --- 0.36686 0.36688 0.36697 0.36700 0.36847 Eigenvalues --- 0.36848 0.36878 0.36880 0.44353 0.47842 Eigenvalues --- 0.48858 0.49125 Eigenvectors required to have negative eigenvalues: R1 R10 A7 A1 A22 1 0.61743 -0.61336 -0.11392 -0.11392 0.10832 A16 R5 R2 R13 R8 1 0.10832 -0.09173 -0.09173 0.09003 0.09003 RFO step: Lambda0=1.562293204D-07 Lambda=-1.46315353D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01886308 RMS(Int)= 0.00033547 Iteration 2 RMS(Cart)= 0.00024461 RMS(Int)= 0.00024121 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00024121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93032 -0.00276 0.00000 -0.12694 -0.12695 3.80337 R2 2.61132 0.00382 0.00000 0.01326 0.01325 2.62457 R3 2.02754 0.00039 0.00000 0.00187 0.00187 2.02940 R4 2.03062 0.00044 0.00000 0.00244 0.00244 2.03307 R5 2.61132 0.00382 0.00000 0.01326 0.01324 2.62457 R6 2.02753 0.00040 0.00000 0.00187 0.00187 2.02940 R7 2.03062 0.00044 0.00000 0.00244 0.00244 2.03306 R8 2.61541 0.00135 0.00000 0.00889 0.00890 2.62431 R9 2.03345 -0.00013 0.00000 -0.00053 -0.00053 2.03292 R10 3.95186 -0.00383 0.00000 -0.14541 -0.14539 3.80647 R11 2.02791 0.00026 0.00000 0.00144 0.00144 2.02935 R12 2.03079 0.00037 0.00000 0.00216 0.00216 2.03295 R13 2.61541 0.00135 0.00000 0.00889 0.00890 2.62432 R14 2.03079 0.00037 0.00000 0.00216 0.00216 2.03295 R15 2.02790 0.00026 0.00000 0.00145 0.00145 2.02935 R16 2.03345 -0.00013 0.00000 -0.00053 -0.00053 2.03292 A1 1.76205 -0.00029 0.00000 0.01602 0.01610 1.77816 A2 1.65400 0.00100 0.00000 0.02766 0.02774 1.68174 A3 1.73641 0.00044 0.00000 0.01587 0.01586 1.75227 A4 2.08419 -0.00035 0.00000 -0.00975 -0.01055 2.07365 A5 2.08749 0.00010 0.00000 -0.00692 -0.00734 2.08014 A6 2.00006 -0.00031 0.00000 -0.01278 -0.01347 1.98659 A7 1.76201 -0.00029 0.00000 0.01606 0.01615 1.77816 A8 1.65408 0.00099 0.00000 0.02759 0.02768 1.68175 A9 1.73634 0.00044 0.00000 0.01592 0.01591 1.75226 A10 2.08421 -0.00035 0.00000 -0.00976 -0.01056 2.07365 A11 2.08749 0.00010 0.00000 -0.00692 -0.00735 2.08014 A12 2.00006 -0.00031 0.00000 -0.01277 -0.01346 1.98659 A13 2.11253 0.00019 0.00000 -0.00746 -0.00805 2.10449 A14 2.06486 -0.00019 0.00000 -0.00242 -0.00249 2.06237 A15 2.06331 -0.00006 0.00000 -0.00103 -0.00111 2.06220 A16 1.75724 0.00031 0.00000 0.02032 0.02043 1.77767 A17 2.08240 -0.00010 0.00000 -0.00716 -0.00780 2.07460 A18 2.08615 0.00005 0.00000 -0.00559 -0.00589 2.08025 A19 1.65995 0.00014 0.00000 0.01930 0.01933 1.67928 A20 1.74311 0.00002 0.00000 0.00828 0.00825 1.75135 A21 1.99951 -0.00018 0.00000 -0.01151 -0.01185 1.98766 A22 1.75722 0.00031 0.00000 0.02034 0.02045 1.77768 A23 1.74312 0.00001 0.00000 0.00827 0.00824 1.75136 A24 1.65984 0.00015 0.00000 0.01941 0.01944 1.67927 A25 2.08614 0.00005 0.00000 -0.00559 -0.00589 2.08025 A26 2.08247 -0.00011 0.00000 -0.00722 -0.00786 2.07460 A27 1.99950 -0.00018 0.00000 -0.01150 -0.01185 1.98765 A28 2.11256 0.00019 0.00000 -0.00748 -0.00807 2.10449 A29 2.06487 -0.00019 0.00000 -0.00243 -0.00250 2.06237 A30 2.06328 -0.00006 0.00000 -0.00101 -0.00109 2.06220 D1 -0.96366 0.00028 0.00000 0.00555 0.00564 -0.95802 D2 1.15184 0.00013 0.00000 0.00648 0.00657 1.15841 D3 -3.10786 0.00012 0.00000 0.00236 0.00242 -3.10544 D4 1.15181 0.00014 0.00000 0.00650 0.00660 1.15841 D5 -3.01587 -0.00001 0.00000 0.00743 0.00752 -3.00834 D6 -0.99239 -0.00003 0.00000 0.00331 0.00337 -0.98901 D7 -3.10789 0.00012 0.00000 0.00238 0.00245 -3.10545 D8 -0.99239 -0.00003 0.00000 0.00331 0.00338 -0.98901 D9 1.03109 -0.00004 0.00000 -0.00081 -0.00077 1.03031 D10 1.22681 0.00000 0.00000 -0.03293 -0.03288 1.19393 D11 -1.60034 0.00021 0.00000 0.00649 0.00645 -1.59388 D12 -0.55182 -0.00089 0.00000 -0.07266 -0.07240 -0.62422 D13 2.90421 -0.00069 0.00000 -0.03324 -0.03306 2.87115 D14 3.10559 0.00038 0.00000 -0.00581 -0.00589 3.09970 D15 0.27845 0.00059 0.00000 0.03361 0.03344 0.31189 D16 1.22686 0.00000 0.00000 -0.03296 -0.03291 1.19394 D17 -1.60025 0.00020 0.00000 0.00643 0.00640 -1.59385 D18 -0.55185 -0.00089 0.00000 -0.07264 -0.07237 -0.62422 D19 2.90423 -0.00069 0.00000 -0.03324 -0.03306 2.87118 D20 3.10553 0.00038 0.00000 -0.00575 -0.00584 3.09970 D21 0.27843 0.00059 0.00000 0.03365 0.03348 0.31191 D22 -1.22508 0.00019 0.00000 0.03167 0.03164 -1.19343 D23 0.55711 0.00051 0.00000 0.06486 0.06470 0.62180 D24 -3.10830 -0.00005 0.00000 0.01045 0.01049 -3.09781 D25 1.60230 -0.00003 0.00000 -0.00793 -0.00791 1.59439 D26 -2.89871 0.00029 0.00000 0.02526 0.02515 -2.87356 D27 -0.28092 -0.00027 0.00000 -0.02915 -0.02906 -0.30999 D28 0.96250 -0.00014 0.00000 -0.00488 -0.00495 0.95755 D29 3.10599 0.00002 0.00000 -0.00140 -0.00140 3.10458 D30 -1.15174 -0.00013 0.00000 -0.00713 -0.00725 -1.15899 D31 -1.15170 -0.00014 0.00000 -0.00716 -0.00729 -1.15899 D32 0.99178 0.00002 0.00000 -0.00367 -0.00373 0.98805 D33 3.01724 -0.00013 0.00000 -0.00940 -0.00958 3.00765 D34 3.10599 0.00002 0.00000 -0.00140 -0.00141 3.10459 D35 -1.03371 0.00018 0.00000 0.00209 0.00214 -1.03157 D36 0.99175 0.00003 0.00000 -0.00364 -0.00371 0.98804 D37 -1.22501 0.00019 0.00000 0.03161 0.03158 -1.19342 D38 1.60242 -0.00004 0.00000 -0.00802 -0.00800 1.59442 D39 -3.10823 -0.00005 0.00000 0.01038 0.01042 -3.09781 D40 -0.28081 -0.00028 0.00000 -0.02925 -0.02916 -0.30997 D41 0.55706 0.00052 0.00000 0.06492 0.06475 0.62182 D42 -2.89870 0.00029 0.00000 0.02529 0.02517 -2.87352 Item Value Threshold Converged? Maximum Force 0.003832 0.000450 NO RMS Force 0.000856 0.000300 NO Maximum Displacement 0.070888 0.001800 NO RMS Displacement 0.018837 0.001200 NO Predicted change in Energy=-7.828130D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978300 -1.206339 -0.235004 2 6 0 0.978714 -1.206020 0.234967 3 6 0 1.402820 0.000202 -0.307340 4 6 0 0.979170 1.206417 0.234994 5 6 0 -0.979544 1.206104 -0.234940 6 6 0 -1.402804 -0.000274 0.307342 7 1 0 0.845678 -1.277118 1.298235 8 1 0 1.289391 -2.126811 -0.226640 9 1 0 -0.845227 -1.277356 -1.298273 10 1 0 -1.288686 -2.127247 0.226564 11 1 0 0.843709 1.277812 1.297909 12 1 0 1.288649 2.127103 -0.227483 13 1 0 -1.289337 2.126666 0.227575 14 1 0 -0.844105 1.277592 -1.297851 15 1 0 -1.774762 -0.000371 1.316769 16 1 0 1.774747 0.000266 -1.316778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.012655 0.000000 3 C 2.670338 1.388861 0.000000 4 C 3.142288 2.412437 1.388726 0.000000 5 C 2.412443 3.142281 2.671160 2.014298 0.000000 6 C 1.388861 2.670335 2.872169 2.671167 1.388728 7 H 2.383847 1.073914 2.125988 2.704856 3.442158 8 H 2.447399 1.075851 2.131563 3.379312 4.031929 9 H 1.073914 2.383836 2.769082 3.442158 2.704864 10 H 1.075852 2.447414 3.472074 4.031942 3.379317 11 H 3.441009 2.705087 2.126433 1.073888 2.383069 12 H 4.031247 3.379294 2.131459 1.075791 2.448059 13 H 3.379296 4.031242 3.472130 2.448068 1.075791 14 H 2.705099 3.441007 2.767943 2.383068 1.073888 15 H 2.120544 3.194607 3.568579 3.195420 2.120319 16 H 3.194589 2.120545 1.075777 2.120316 3.195393 6 7 8 9 10 6 C 0.000000 7 H 2.769092 0.000000 8 H 3.472061 1.801139 0.000000 9 H 2.125989 3.098550 2.535067 0.000000 10 H 2.131563 2.535095 2.617609 1.801138 0.000000 11 H 2.767950 2.554931 3.756905 4.015164 4.158043 12 H 3.472130 3.756695 4.253914 4.158167 4.994828 13 H 2.131458 4.158166 4.994819 3.756702 4.253913 14 H 2.126436 4.015168 4.158035 2.554947 3.756917 15 H 1.075776 2.914984 4.036445 3.055023 2.438938 16 H 3.568556 3.055024 2.438940 2.914948 4.036439 11 12 13 14 15 11 H 0.000000 12 H 1.801690 0.000000 13 H 2.532993 2.617841 0.000000 14 H 3.096238 2.532982 1.801689 0.000000 15 H 2.913846 4.036749 2.438497 3.055413 0.000000 16 H 3.055412 2.438501 4.036733 2.913812 4.419794 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.973040 -1.206166 -0.256871 2 6 0 0.972942 -1.206240 0.256874 3 6 0 1.409351 -0.000115 -0.275804 4 6 0 0.973892 1.206198 0.256874 5 6 0 -0.973789 1.206277 -0.256872 6 6 0 -1.409352 -0.000004 0.275800 7 1 0 0.816078 -1.277289 1.316892 8 1 0 1.293705 -2.127103 -0.197635 9 1 0 -0.816167 -1.277232 -1.316886 10 1 0 -1.293889 -2.127002 0.197634 11 1 0 0.814642 1.277642 1.316482 12 1 0 1.293855 2.126811 -0.198560 13 1 0 -1.293688 2.126911 0.198564 14 1 0 -0.814531 1.277715 -1.316479 15 1 0 -1.803856 -0.000004 1.276630 16 1 0 1.803824 -0.000147 -1.276647 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5918151 4.0571857 2.4796303 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0393307095 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\TS\Chair\Cope_chair_TS_optimise_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000002 0.003970 0.000077 Ang= 0.46 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619288922 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000508261 -0.000178192 -0.000583551 2 6 -0.000507640 -0.000179397 0.000582946 3 6 0.001473326 0.000376837 -0.000761239 4 6 -0.000099895 -0.000238477 0.000507637 5 6 0.000098312 -0.000239870 -0.000507140 6 6 -0.001474577 0.000377929 0.000760557 7 1 0.000332897 -0.000168251 0.000334933 8 1 0.000489048 0.000129463 -0.000046158 9 1 -0.000333195 -0.000168228 -0.000335052 10 1 -0.000488399 0.000129563 0.000046450 11 1 0.000469057 0.000169328 0.000317187 12 1 0.000508215 -0.000086068 0.000010192 13 1 -0.000507767 -0.000086160 -0.000010147 14 1 -0.000468726 0.000168820 -0.000317024 15 1 0.000036924 -0.000003577 0.000134086 16 1 -0.000035839 -0.000003722 -0.000133677 ------------------------------------------------------------------- Cartesian Forces: Max 0.001474577 RMS 0.000456052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001580798 RMS 0.000310938 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04996 0.00831 0.01448 0.01978 0.02398 Eigenvalues --- 0.02481 0.03550 0.04525 0.06021 0.06162 Eigenvalues --- 0.06218 0.06405 0.07043 0.07098 0.07285 Eigenvalues --- 0.07745 0.08006 0.08015 0.08450 0.08573 Eigenvalues --- 0.09244 0.09608 0.11507 0.14523 0.14758 Eigenvalues --- 0.15118 0.16981 0.22075 0.36483 0.36484 Eigenvalues --- 0.36686 0.36687 0.36697 0.36700 0.36847 Eigenvalues --- 0.36850 0.36878 0.36881 0.44295 0.47783 Eigenvalues --- 0.48857 0.49102 Eigenvectors required to have negative eigenvalues: R1 R10 A7 A1 A22 1 -0.62735 0.60500 0.11468 0.11467 -0.10606 A16 R5 R2 D21 D15 1 -0.10605 0.09231 0.09231 0.09011 0.09010 RFO step: Lambda0=2.386869490D-06 Lambda=-7.40009221D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00463830 RMS(Int)= 0.00000450 Iteration 2 RMS(Cart)= 0.00000367 RMS(Int)= 0.00000309 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80337 0.00117 0.00000 0.01894 0.01894 3.82231 R2 2.62457 0.00062 0.00000 0.00026 0.00026 2.62482 R3 2.02940 0.00030 0.00000 0.00072 0.00072 2.03013 R4 2.03307 0.00005 0.00000 0.00004 0.00004 2.03311 R5 2.62457 0.00062 0.00000 0.00026 0.00026 2.62482 R6 2.02940 0.00030 0.00000 0.00072 0.00072 2.03013 R7 2.03306 0.00005 0.00000 0.00004 0.00004 2.03311 R8 2.62431 0.00022 0.00000 0.00062 0.00062 2.62493 R9 2.03292 0.00011 0.00000 0.00030 0.00030 2.03323 R10 3.80647 0.00158 0.00000 0.01128 0.01128 3.81775 R11 2.02935 0.00027 0.00000 0.00068 0.00068 2.03003 R12 2.03295 0.00007 0.00000 0.00011 0.00011 2.03306 R13 2.62432 0.00022 0.00000 0.00062 0.00062 2.62493 R14 2.03295 0.00007 0.00000 0.00011 0.00011 2.03306 R15 2.02935 0.00027 0.00000 0.00068 0.00068 2.03003 R16 2.03292 0.00011 0.00000 0.00030 0.00030 2.03323 A1 1.77816 0.00012 0.00000 -0.00028 -0.00028 1.77787 A2 1.68174 0.00018 0.00000 0.00136 0.00136 1.68309 A3 1.75227 0.00024 0.00000 0.00259 0.00259 1.75487 A4 2.07365 0.00008 0.00000 0.00137 0.00137 2.07502 A5 2.08014 -0.00036 0.00000 -0.00316 -0.00316 2.07698 A6 1.98659 -0.00001 0.00000 -0.00013 -0.00013 1.98646 A7 1.77816 0.00012 0.00000 -0.00029 -0.00029 1.77787 A8 1.68175 0.00018 0.00000 0.00135 0.00135 1.68310 A9 1.75226 0.00024 0.00000 0.00260 0.00260 1.75486 A10 2.07365 0.00008 0.00000 0.00137 0.00137 2.07501 A11 2.08014 -0.00036 0.00000 -0.00316 -0.00316 2.07698 A12 1.98659 -0.00001 0.00000 -0.00013 -0.00014 1.98646 A13 2.10449 -0.00038 0.00000 -0.00174 -0.00174 2.10275 A14 2.06237 0.00015 0.00000 0.00053 0.00053 2.06290 A15 2.06220 0.00019 0.00000 0.00064 0.00064 2.06284 A16 1.77767 0.00010 0.00000 0.00115 0.00115 1.77882 A17 2.07460 0.00008 0.00000 0.00031 0.00030 2.07490 A18 2.08025 -0.00037 0.00000 -0.00332 -0.00332 2.07693 A19 1.67928 0.00022 0.00000 0.00372 0.00372 1.68299 A20 1.75135 0.00031 0.00000 0.00275 0.00275 1.75411 A21 1.98766 -0.00004 0.00000 -0.00110 -0.00111 1.98655 A22 1.77768 0.00010 0.00000 0.00115 0.00115 1.77883 A23 1.75136 0.00031 0.00000 0.00275 0.00275 1.75411 A24 1.67927 0.00022 0.00000 0.00372 0.00371 1.68299 A25 2.08025 -0.00037 0.00000 -0.00332 -0.00332 2.07692 A26 2.07460 0.00008 0.00000 0.00031 0.00030 2.07490 A27 1.98765 -0.00004 0.00000 -0.00109 -0.00111 1.98655 A28 2.10449 -0.00038 0.00000 -0.00174 -0.00174 2.10275 A29 2.06237 0.00015 0.00000 0.00053 0.00053 2.06290 A30 2.06220 0.00019 0.00000 0.00064 0.00064 2.06284 D1 -0.95802 -0.00031 0.00000 -0.00142 -0.00142 -0.95944 D2 1.15841 -0.00013 0.00000 0.00037 0.00037 1.15879 D3 -3.10544 -0.00005 0.00000 0.00114 0.00114 -3.10430 D4 1.15841 -0.00013 0.00000 0.00038 0.00038 1.15879 D5 -3.00834 0.00004 0.00000 0.00217 0.00217 -3.00617 D6 -0.98901 0.00013 0.00000 0.00293 0.00293 -0.98608 D7 -3.10545 -0.00005 0.00000 0.00114 0.00114 -3.10430 D8 -0.98901 0.00013 0.00000 0.00293 0.00293 -0.98608 D9 1.03031 0.00021 0.00000 0.00370 0.00370 1.03401 D10 1.19393 0.00000 0.00000 -0.00046 -0.00046 1.19347 D11 -1.59388 0.00009 0.00000 0.00120 0.00120 -1.59268 D12 -0.62422 -0.00032 0.00000 -0.00240 -0.00240 -0.62662 D13 2.87115 -0.00022 0.00000 -0.00073 -0.00073 2.87042 D14 3.09970 0.00022 0.00000 0.00119 0.00119 3.10089 D15 0.31189 0.00032 0.00000 0.00286 0.00286 0.31475 D16 1.19394 0.00000 0.00000 -0.00047 -0.00047 1.19347 D17 -1.59385 0.00009 0.00000 0.00118 0.00118 -1.59266 D18 -0.62422 -0.00032 0.00000 -0.00239 -0.00239 -0.62661 D19 2.87118 -0.00023 0.00000 -0.00074 -0.00074 2.87043 D20 3.09970 0.00022 0.00000 0.00120 0.00120 3.10089 D21 0.31191 0.00032 0.00000 0.00285 0.00285 0.31476 D22 -1.19343 0.00008 0.00000 -0.00036 -0.00036 -1.19379 D23 0.62180 0.00043 0.00000 0.00491 0.00491 0.62671 D24 -3.09781 -0.00021 0.00000 -0.00310 -0.00309 -3.10090 D25 1.59439 -0.00003 0.00000 -0.00203 -0.00203 1.59236 D26 -2.87356 0.00032 0.00000 0.00324 0.00324 -2.87032 D27 -0.30999 -0.00031 0.00000 -0.00477 -0.00477 -0.31475 D28 0.95755 0.00034 0.00000 0.00170 0.00171 0.95926 D29 3.10458 0.00009 0.00000 -0.00046 -0.00046 3.10413 D30 -1.15899 0.00016 0.00000 -0.00007 -0.00007 -1.15906 D31 -1.15899 0.00016 0.00000 -0.00007 -0.00007 -1.15906 D32 0.98805 -0.00009 0.00000 -0.00224 -0.00224 0.98581 D33 3.00765 -0.00002 0.00000 -0.00185 -0.00185 3.00580 D34 3.10459 0.00009 0.00000 -0.00046 -0.00046 3.10413 D35 -1.03157 -0.00017 0.00000 -0.00262 -0.00263 -1.03419 D36 0.98804 -0.00009 0.00000 -0.00224 -0.00224 0.98581 D37 -1.19342 0.00008 0.00000 -0.00036 -0.00036 -1.19379 D38 1.59442 -0.00003 0.00000 -0.00205 -0.00205 1.59237 D39 -3.09781 -0.00021 0.00000 -0.00310 -0.00309 -3.10090 D40 -0.30997 -0.00031 0.00000 -0.00478 -0.00478 -0.31475 D41 0.62182 0.00043 0.00000 0.00490 0.00490 0.62672 D42 -2.87352 0.00032 0.00000 0.00322 0.00322 -2.87031 Item Value Threshold Converged? Maximum Force 0.001581 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.015020 0.001800 NO RMS Displacement 0.004639 0.001200 NO Predicted change in Energy=-3.582290D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.983118 -1.205990 -0.236404 2 6 0 0.983533 -1.205675 0.236364 3 6 0 1.407636 0.000294 -0.306855 4 6 0 0.982000 1.205967 0.235972 5 6 0 -0.982380 1.205654 -0.235918 6 6 0 -1.407622 -0.000181 0.306858 7 1 0 0.851660 -1.277943 1.300085 8 1 0 1.297339 -2.125077 -0.225946 9 1 0 -0.851214 -1.278177 -1.300127 10 1 0 -1.296629 -2.125511 0.225871 11 1 0 0.850165 1.278344 1.299638 12 1 0 1.294684 2.125549 -0.226678 13 1 0 -1.295372 2.125112 0.226768 14 1 0 -0.850566 1.278118 -1.299580 15 1 0 -1.778775 -0.000248 1.316752 16 1 0 1.778775 0.000388 -1.316754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.022678 0.000000 3 C 2.678767 1.388997 0.000000 4 C 3.146803 2.411643 1.389056 0.000000 5 C 2.411644 3.146803 2.677705 2.020265 0.000000 6 C 1.388997 2.678769 2.881375 2.677707 1.389055 7 H 2.394240 1.074298 2.127265 2.705390 3.448370 8 H 2.458723 1.075874 2.129768 3.377671 4.036209 9 H 1.074298 2.394234 2.779115 3.448369 2.705394 10 H 1.075874 2.458728 3.480789 4.036212 3.377671 11 H 3.448517 2.705308 2.127206 1.074246 2.391953 12 H 4.035794 3.377614 2.129764 1.075847 2.455873 13 H 3.377614 4.035795 3.479348 2.455878 1.075847 14 H 2.705311 3.448517 2.778095 2.391950 1.074246 15 H 2.121126 3.201661 3.576215 3.200769 2.121138 16 H 3.201649 2.121126 1.075937 2.121139 3.200757 6 7 8 9 10 6 C 0.000000 7 H 2.779124 0.000000 8 H 3.480787 1.801400 0.000000 9 H 2.127266 3.108196 2.547034 0.000000 10 H 2.129767 2.547048 2.633023 1.801399 0.000000 11 H 2.778100 2.556287 3.756414 4.023589 4.165085 12 H 3.479346 3.756466 4.250627 4.164435 4.999122 13 H 2.129762 4.164437 4.999121 3.756469 4.250624 14 H 2.127206 4.023590 4.165083 2.556295 3.756417 15 H 1.075937 2.924375 4.044415 3.056391 2.437054 16 H 3.576204 3.056390 2.437056 2.924353 4.044409 11 12 13 14 15 11 H 0.000000 12 H 1.801387 0.000000 13 H 2.543894 2.629449 0.000000 14 H 3.106191 2.543885 1.801386 0.000000 15 H 2.923426 4.043184 2.436985 3.056303 0.000000 16 H 3.056304 2.436990 4.043179 2.923409 4.426230 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978163 -1.205856 -0.256899 2 6 0 0.978169 -1.205852 0.256901 3 6 0 1.413739 0.000037 -0.277348 4 6 0 0.977039 1.205791 0.256438 5 6 0 -0.977041 1.205788 -0.256437 6 6 0 -1.413740 0.000033 0.277346 7 1 0 0.824064 -1.278077 1.317632 8 1 0 1.301426 -2.125314 -0.198731 9 1 0 -0.824051 -1.278084 -1.317629 10 1 0 -1.301425 -2.125316 0.198732 11 1 0 0.822997 1.278210 1.317112 12 1 0 1.299482 2.125312 -0.199586 13 1 0 -1.299492 2.125307 0.199587 14 1 0 -0.822996 1.278210 -1.317110 15 1 0 -1.805935 0.000047 1.279255 16 1 0 1.805919 0.000051 -1.279264 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5930115 4.0291620 2.4704141 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7374971893 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\TS\Chair\Cope_chair_TS_optimise_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000578 -0.000021 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619320719 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000150374 -0.000100901 -0.000086573 2 6 0.000150296 -0.000101003 0.000086699 3 6 -0.000280578 -0.000291923 -0.000238310 4 6 -0.000294646 0.000367652 0.000162382 5 6 0.000294099 0.000368005 -0.000162519 6 6 0.000280384 -0.000292099 0.000238261 7 1 -0.000117739 0.000029980 -0.000062775 8 1 0.000008346 -0.000092821 -0.000024278 9 1 0.000117414 0.000030181 0.000062785 10 1 -0.000008039 -0.000093002 0.000024286 11 1 0.000012000 -0.000013048 0.000007373 12 1 0.000111702 0.000107326 0.000014838 13 1 -0.000111407 0.000107347 -0.000014908 14 1 -0.000011890 -0.000013053 -0.000007443 15 1 0.000038512 -0.000006392 -0.000049462 16 1 -0.000038080 -0.000006248 0.000049644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000368005 RMS 0.000153547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000431069 RMS 0.000095791 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05306 0.00827 0.01473 0.01964 0.02399 Eigenvalues --- 0.02402 0.03555 0.04525 0.06033 0.06088 Eigenvalues --- 0.06227 0.06239 0.07042 0.07102 0.07278 Eigenvalues --- 0.07727 0.07997 0.08005 0.08302 0.08551 Eigenvalues --- 0.09251 0.10481 0.11521 0.14744 0.15106 Eigenvalues --- 0.15548 0.16974 0.22075 0.36483 0.36495 Eigenvalues --- 0.36686 0.36690 0.36697 0.36705 0.36847 Eigenvalues --- 0.36848 0.36878 0.36912 0.44325 0.47967 Eigenvalues --- 0.48857 0.48999 Eigenvectors required to have negative eigenvalues: R1 R10 A7 A1 A16 1 0.63411 -0.58931 -0.11667 -0.11666 0.10131 A22 D24 D39 R13 R8 1 0.10130 -0.09840 -0.09836 0.09554 0.09553 RFO step: Lambda0=4.663047784D-07 Lambda=-4.00269237D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00097612 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.82231 -0.00020 0.00000 -0.00377 -0.00377 3.81853 R2 2.62482 0.00009 0.00000 0.00055 0.00055 2.62537 R3 2.03013 -0.00005 0.00000 -0.00011 -0.00011 2.03002 R4 2.03311 0.00009 0.00000 0.00023 0.00023 2.03334 R5 2.62482 0.00009 0.00000 0.00055 0.00055 2.62537 R6 2.03013 -0.00005 0.00000 -0.00011 -0.00011 2.03002 R7 2.03311 0.00009 0.00000 0.00023 0.00023 2.03334 R8 2.62493 0.00043 0.00000 0.00045 0.00045 2.62538 R9 2.03323 -0.00006 0.00000 -0.00015 -0.00015 2.03308 R10 3.81775 -0.00023 0.00000 0.00102 0.00102 3.81877 R11 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R12 2.03306 0.00012 0.00000 0.00029 0.00029 2.03335 R13 2.62493 0.00043 0.00000 0.00045 0.00045 2.62538 R14 2.03306 0.00012 0.00000 0.00029 0.00029 2.03335 R15 2.03003 0.00001 0.00000 0.00000 0.00000 2.03003 R16 2.03323 -0.00006 0.00000 -0.00015 -0.00015 2.03308 A1 1.77787 -0.00005 0.00000 -0.00029 -0.00029 1.77758 A2 1.68309 -0.00004 0.00000 -0.00009 -0.00009 1.68300 A3 1.75487 -0.00001 0.00000 0.00006 0.00006 1.75492 A4 2.07502 -0.00001 0.00000 0.00004 0.00004 2.07506 A5 2.07698 0.00006 0.00000 0.00013 0.00013 2.07711 A6 1.98646 0.00000 0.00000 0.00002 0.00002 1.98648 A7 1.77787 -0.00005 0.00000 -0.00029 -0.00029 1.77758 A8 1.68310 -0.00004 0.00000 -0.00010 -0.00010 1.68300 A9 1.75486 -0.00001 0.00000 0.00006 0.00006 1.75492 A10 2.07501 -0.00001 0.00000 0.00004 0.00004 2.07506 A11 2.07698 0.00006 0.00000 0.00012 0.00013 2.07711 A12 1.98646 0.00000 0.00000 0.00002 0.00002 1.98648 A13 2.10275 0.00013 0.00000 0.00084 0.00084 2.10358 A14 2.06290 -0.00005 0.00000 -0.00026 -0.00026 2.06264 A15 2.06284 -0.00005 0.00000 -0.00023 -0.00023 2.06261 A16 1.77882 -0.00010 0.00000 -0.00129 -0.00129 1.77753 A17 2.07490 -0.00005 0.00000 0.00003 0.00002 2.07493 A18 2.07693 0.00006 0.00000 0.00014 0.00014 2.07707 A19 1.68299 0.00009 0.00000 0.00028 0.00028 1.68327 A20 1.75411 0.00004 0.00000 0.00097 0.00097 1.75508 A21 1.98655 -0.00002 0.00000 -0.00011 -0.00011 1.98644 A22 1.77883 -0.00010 0.00000 -0.00129 -0.00129 1.77753 A23 1.75411 0.00004 0.00000 0.00097 0.00097 1.75508 A24 1.68299 0.00009 0.00000 0.00028 0.00028 1.68327 A25 2.07692 0.00006 0.00000 0.00014 0.00014 2.07707 A26 2.07490 -0.00005 0.00000 0.00003 0.00003 2.07493 A27 1.98655 -0.00002 0.00000 -0.00011 -0.00011 1.98644 A28 2.10275 0.00013 0.00000 0.00084 0.00083 2.10358 A29 2.06290 -0.00005 0.00000 -0.00026 -0.00026 2.06264 A30 2.06284 -0.00005 0.00000 -0.00023 -0.00023 2.06261 D1 -0.95944 0.00007 0.00000 0.00036 0.00036 -0.95907 D2 1.15879 0.00004 0.00000 0.00030 0.00030 1.15909 D3 -3.10430 0.00003 0.00000 0.00031 0.00031 -3.10400 D4 1.15879 0.00004 0.00000 0.00030 0.00030 1.15909 D5 -3.00617 0.00000 0.00000 0.00024 0.00024 -3.00593 D6 -0.98608 -0.00001 0.00000 0.00025 0.00025 -0.98583 D7 -3.10430 0.00003 0.00000 0.00031 0.00031 -3.10400 D8 -0.98608 -0.00001 0.00000 0.00025 0.00025 -0.98583 D9 1.03401 -0.00002 0.00000 0.00026 0.00026 1.03427 D10 1.19347 0.00006 0.00000 0.00135 0.00135 1.19481 D11 -1.59268 -0.00003 0.00000 0.00032 0.00032 -1.59236 D12 -0.62662 0.00014 0.00000 0.00163 0.00163 -0.62499 D13 2.87042 0.00005 0.00000 0.00059 0.00059 2.87102 D14 3.10089 0.00005 0.00000 0.00127 0.00127 3.10217 D15 0.31475 -0.00004 0.00000 0.00024 0.00024 0.31499 D16 1.19347 0.00006 0.00000 0.00134 0.00134 1.19482 D17 -1.59266 -0.00003 0.00000 0.00031 0.00031 -1.59236 D18 -0.62661 0.00014 0.00000 0.00163 0.00163 -0.62499 D19 2.87043 0.00005 0.00000 0.00059 0.00059 2.87102 D20 3.10089 0.00005 0.00000 0.00127 0.00127 3.10217 D21 0.31476 -0.00004 0.00000 0.00024 0.00024 0.31499 D22 -1.19379 -0.00011 0.00000 -0.00100 -0.00100 -1.19479 D23 0.62671 -0.00008 0.00000 -0.00146 -0.00146 0.62526 D24 -3.10090 -0.00012 0.00000 -0.00139 -0.00139 -3.10229 D25 1.59236 -0.00002 0.00000 0.00003 0.00003 1.59239 D26 -2.87032 0.00001 0.00000 -0.00043 -0.00043 -2.87075 D27 -0.31475 -0.00003 0.00000 -0.00035 -0.00035 -0.31511 D28 0.95926 -0.00009 0.00000 -0.00019 -0.00019 0.95907 D29 3.10413 -0.00005 0.00000 -0.00014 -0.00014 3.10399 D30 -1.15906 -0.00004 0.00000 0.00003 0.00003 -1.15903 D31 -1.15906 -0.00004 0.00000 0.00003 0.00003 -1.15903 D32 0.98581 0.00000 0.00000 0.00008 0.00008 0.98589 D33 3.00580 0.00001 0.00000 0.00025 0.00025 3.00606 D34 3.10413 -0.00005 0.00000 -0.00014 -0.00014 3.10399 D35 -1.03419 0.00000 0.00000 -0.00009 -0.00009 -1.03428 D36 0.98581 0.00000 0.00000 0.00008 0.00008 0.98589 D37 -1.19379 -0.00011 0.00000 -0.00100 -0.00100 -1.19479 D38 1.59237 -0.00002 0.00000 0.00002 0.00002 1.59239 D39 -3.10090 -0.00012 0.00000 -0.00138 -0.00138 -3.10229 D40 -0.31475 -0.00003 0.00000 -0.00036 -0.00036 -0.31511 D41 0.62672 -0.00008 0.00000 -0.00146 -0.00146 0.62526 D42 -2.87031 0.00001 0.00000 -0.00044 -0.00044 -2.87075 Item Value Threshold Converged? Maximum Force 0.000431 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.003039 0.001800 NO RMS Displacement 0.000976 0.001200 YES Predicted change in Energy=-1.768905D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982114 -1.206444 -0.236311 2 6 0 0.982527 -1.206129 0.236270 3 6 0 1.406370 0.000279 -0.306918 4 6 0 0.982190 1.206547 0.236335 5 6 0 -0.982571 1.206233 -0.236282 6 6 0 -1.406355 -0.000197 0.306922 7 1 0 0.850408 -1.278523 1.299896 8 1 0 1.296523 -2.125560 -0.226144 9 1 0 -0.849968 -1.278755 -1.299939 10 1 0 -1.295810 -2.125995 0.226068 11 1 0 0.850327 1.278789 1.300008 12 1 0 1.296044 2.126071 -0.225994 13 1 0 -1.296731 2.125635 0.226083 14 1 0 -0.850730 1.278561 -1.299951 15 1 0 -1.777167 -0.000262 1.316859 16 1 0 1.777175 0.000374 -1.316857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.020681 0.000000 3 C 2.676942 1.389286 0.000000 4 C 3.147127 2.412676 1.389293 0.000000 5 C 2.412677 3.147127 2.677005 2.020805 0.000000 6 C 1.389286 2.676943 2.878927 2.677006 1.389293 7 H 2.392335 1.074242 2.127505 2.706308 3.448720 8 H 2.457044 1.075998 2.130206 3.378702 4.036733 9 H 1.074242 2.392332 2.777243 3.448719 2.706310 10 H 1.075998 2.457047 3.479495 4.036734 3.378702 11 H 3.448840 2.706258 2.127435 1.074247 2.392690 12 H 4.036802 3.378689 2.130191 1.076001 2.457294 13 H 3.378689 4.036803 3.479653 2.457297 1.076001 14 H 2.706260 3.448840 2.777520 2.392688 1.074247 15 H 2.121160 3.199641 3.573732 3.199683 2.121146 16 H 3.199636 2.121160 1.075860 2.121146 3.199678 6 7 8 9 10 6 C 0.000000 7 H 2.777246 0.000000 8 H 3.479494 1.801468 0.000000 9 H 2.127506 3.106513 2.545101 0.000000 10 H 2.130206 2.545107 2.631480 1.801468 0.000000 11 H 2.777524 2.557312 3.757368 4.023898 4.165550 12 H 3.479652 3.757419 4.251631 4.165521 5.000213 13 H 2.130191 4.165522 5.000213 3.757421 4.251630 14 H 2.127436 4.023898 4.165549 2.557316 3.757370 15 H 1.075860 2.922052 4.042934 3.056448 2.437267 16 H 3.573727 3.056448 2.437268 2.922044 4.042932 11 12 13 14 15 11 H 0.000000 12 H 1.801453 0.000000 13 H 2.545648 2.631892 0.000000 14 H 3.106989 2.545642 1.801453 0.000000 15 H 2.922325 4.043058 2.437222 3.056366 0.000000 16 H 3.056366 2.437223 4.043056 2.922317 4.423778 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977190 -1.206331 -0.256684 2 6 0 0.977190 -1.206332 0.256684 3 6 0 1.412445 -0.000004 -0.277584 4 6 0 0.977250 1.206344 0.256703 5 6 0 -0.977249 1.206345 -0.256702 6 6 0 -1.412446 -0.000004 0.277583 7 1 0 0.822951 -1.278683 1.317331 8 1 0 1.300590 -2.125823 -0.199080 9 1 0 -0.822948 -1.278685 -1.317330 10 1 0 -1.300593 -2.125822 0.199080 11 1 0 0.823290 1.278629 1.317400 12 1 0 1.300811 2.125808 -0.199008 13 1 0 -1.300812 2.125808 0.199009 14 1 0 -0.823287 1.278631 -1.317399 15 1 0 -1.804197 0.000011 1.279584 16 1 0 1.804190 0.000011 -1.279587 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5897201 4.0333837 2.4711727 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7456327970 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\TS\Chair\Cope_chair_TS_optimise_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000053 0.000001 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322336 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039873 0.000041147 0.000006593 2 6 -0.000039948 0.000041113 -0.000006548 3 6 0.000016537 0.000000486 -0.000020805 4 6 -0.000029273 -0.000045245 -0.000008347 5 6 0.000029146 -0.000045338 0.000008437 6 6 -0.000016550 0.000000590 0.000020687 7 1 0.000007735 0.000024991 -0.000000814 8 1 0.000025550 0.000014696 0.000005838 9 1 -0.000007868 0.000025044 0.000000764 10 1 -0.000025400 0.000014665 -0.000005849 11 1 -0.000023136 -0.000018228 -0.000005620 12 1 0.000013079 -0.000013949 0.000000821 13 1 -0.000012933 -0.000013957 -0.000000840 14 1 0.000023058 -0.000018290 0.000005612 15 1 0.000005294 -0.000003849 0.000001408 16 1 -0.000005165 -0.000003876 -0.000001337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045338 RMS 0.000020310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064366 RMS 0.000019065 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05293 0.00812 0.01275 0.02080 0.02399 Eigenvalues --- 0.02461 0.03554 0.04527 0.05271 0.06035 Eigenvalues --- 0.06183 0.06229 0.07046 0.07132 0.07353 Eigenvalues --- 0.07735 0.07991 0.08001 0.08304 0.08716 Eigenvalues --- 0.09248 0.10352 0.11516 0.14752 0.15111 Eigenvalues --- 0.16301 0.16975 0.22075 0.36483 0.36494 Eigenvalues --- 0.36686 0.36692 0.36697 0.36739 0.36847 Eigenvalues --- 0.36849 0.36878 0.36908 0.44316 0.48054 Eigenvalues --- 0.48857 0.49649 Eigenvectors required to have negative eigenvalues: R1 R10 A7 A1 R13 1 0.63406 -0.58089 -0.11620 -0.11618 0.10138 R8 A22 A16 D24 D39 1 0.10136 0.10048 0.10047 -0.09104 -0.09102 RFO step: Lambda0=5.102912606D-10 Lambda=-2.96785114D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034657 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.81853 0.00000 0.00000 -0.00036 -0.00036 3.81817 R2 2.62537 -0.00006 0.00000 -0.00014 -0.00014 2.62523 R3 2.03002 0.00000 0.00000 -0.00001 -0.00001 2.03002 R4 2.03334 -0.00001 0.00000 -0.00002 -0.00002 2.03332 R5 2.62537 -0.00006 0.00000 -0.00014 -0.00014 2.62523 R6 2.03002 0.00000 0.00000 -0.00001 -0.00001 2.03002 R7 2.03334 -0.00001 0.00000 -0.00002 -0.00002 2.03332 R8 2.62538 -0.00006 0.00000 -0.00010 -0.00010 2.62528 R9 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R10 3.81877 -0.00004 0.00000 -0.00066 -0.00066 3.81810 R11 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R12 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R13 2.62538 -0.00006 0.00000 -0.00010 -0.00010 2.62528 R14 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R15 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R16 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 A1 1.77758 0.00001 0.00000 0.00001 0.00001 1.77759 A2 1.68300 0.00000 0.00000 0.00008 0.00008 1.68308 A3 1.75492 0.00002 0.00000 0.00033 0.00033 1.75525 A4 2.07506 0.00000 0.00000 -0.00019 -0.00019 2.07487 A5 2.07711 -0.00003 0.00000 -0.00012 -0.00012 2.07699 A6 1.98648 0.00001 0.00000 0.00008 0.00008 1.98656 A7 1.77758 0.00001 0.00000 0.00001 0.00001 1.77759 A8 1.68300 0.00000 0.00000 0.00008 0.00008 1.68308 A9 1.75492 0.00002 0.00000 0.00033 0.00033 1.75525 A10 2.07506 0.00000 0.00000 -0.00019 -0.00019 2.07487 A11 2.07711 -0.00003 0.00000 -0.00012 -0.00012 2.07699 A12 1.98648 0.00001 0.00000 0.00008 0.00008 1.98656 A13 2.10358 -0.00003 0.00000 -0.00044 -0.00044 2.10314 A14 2.06264 0.00001 0.00000 0.00020 0.00020 2.06284 A15 2.06261 0.00002 0.00000 0.00024 0.00024 2.06285 A16 1.77753 0.00001 0.00000 0.00002 0.00002 1.77755 A17 2.07493 0.00001 0.00000 -0.00009 -0.00009 2.07484 A18 2.07707 -0.00002 0.00000 -0.00008 -0.00008 2.07699 A19 1.68327 -0.00002 0.00000 -0.00012 -0.00012 1.68315 A20 1.75508 0.00001 0.00000 0.00022 0.00022 1.75530 A21 1.98644 0.00001 0.00000 0.00010 0.00010 1.98654 A22 1.77753 0.00001 0.00000 0.00002 0.00002 1.77755 A23 1.75508 0.00001 0.00000 0.00022 0.00022 1.75530 A24 1.68327 -0.00002 0.00000 -0.00012 -0.00012 1.68315 A25 2.07707 -0.00002 0.00000 -0.00008 -0.00008 2.07699 A26 2.07493 0.00001 0.00000 -0.00009 -0.00009 2.07484 A27 1.98644 0.00001 0.00000 0.00010 0.00010 1.98654 A28 2.10358 -0.00003 0.00000 -0.00044 -0.00044 2.10314 A29 2.06264 0.00001 0.00000 0.00020 0.00020 2.06284 A30 2.06261 0.00002 0.00000 0.00024 0.00024 2.06285 D1 -0.95907 -0.00003 0.00000 -0.00038 -0.00038 -0.95945 D2 1.15909 -0.00002 0.00000 -0.00055 -0.00055 1.15854 D3 -3.10400 -0.00001 0.00000 -0.00038 -0.00038 -3.10437 D4 1.15909 -0.00002 0.00000 -0.00055 -0.00055 1.15854 D5 -3.00593 -0.00002 0.00000 -0.00073 -0.00073 -3.00666 D6 -0.98583 -0.00001 0.00000 -0.00055 -0.00055 -0.98638 D7 -3.10400 -0.00001 0.00000 -0.00038 -0.00038 -3.10437 D8 -0.98583 -0.00001 0.00000 -0.00055 -0.00055 -0.98638 D9 1.03427 0.00001 0.00000 -0.00037 -0.00037 1.03390 D10 1.19481 -0.00001 0.00000 0.00012 0.00012 1.19493 D11 -1.59236 -0.00001 0.00000 0.00008 0.00008 -1.59228 D12 -0.62499 -0.00001 0.00000 0.00008 0.00008 -0.62491 D13 2.87102 -0.00001 0.00000 0.00005 0.00005 2.87107 D14 3.10217 0.00001 0.00000 0.00047 0.00047 3.10264 D15 0.31499 0.00001 0.00000 0.00044 0.00044 0.31543 D16 1.19482 -0.00001 0.00000 0.00011 0.00011 1.19493 D17 -1.59236 -0.00001 0.00000 0.00007 0.00007 -1.59228 D18 -0.62499 -0.00001 0.00000 0.00008 0.00008 -0.62491 D19 2.87102 -0.00001 0.00000 0.00004 0.00004 2.87107 D20 3.10217 0.00001 0.00000 0.00047 0.00047 3.10264 D21 0.31499 0.00001 0.00000 0.00043 0.00043 0.31543 D22 -1.19479 0.00001 0.00000 -0.00023 -0.00023 -1.19502 D23 0.62526 -0.00001 0.00000 -0.00039 -0.00039 0.62486 D24 -3.10229 -0.00001 0.00000 -0.00048 -0.00048 -3.10277 D25 1.59239 0.00000 0.00000 -0.00020 -0.00020 1.59219 D26 -2.87075 -0.00001 0.00000 -0.00036 -0.00036 -2.87111 D27 -0.31511 -0.00001 0.00000 -0.00045 -0.00045 -0.31556 D28 0.95907 0.00003 0.00000 0.00057 0.00057 0.95963 D29 3.10399 0.00001 0.00000 0.00058 0.00058 3.10456 D30 -1.15903 0.00002 0.00000 0.00069 0.00069 -1.15834 D31 -1.15903 0.00002 0.00000 0.00069 0.00069 -1.15834 D32 0.98589 0.00000 0.00000 0.00070 0.00070 0.98659 D33 3.00606 0.00001 0.00000 0.00082 0.00082 3.00687 D34 3.10399 0.00001 0.00000 0.00058 0.00058 3.10456 D35 -1.03428 -0.00001 0.00000 0.00058 0.00058 -1.03370 D36 0.98589 0.00000 0.00000 0.00070 0.00070 0.98659 D37 -1.19479 0.00001 0.00000 -0.00023 -0.00023 -1.19502 D38 1.59239 0.00000 0.00000 -0.00020 -0.00020 1.59219 D39 -3.10229 -0.00001 0.00000 -0.00048 -0.00048 -3.10277 D40 -0.31511 -0.00001 0.00000 -0.00045 -0.00045 -0.31556 D41 0.62526 -0.00001 0.00000 -0.00039 -0.00039 0.62486 D42 -2.87075 -0.00001 0.00000 -0.00037 -0.00037 -2.87111 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001237 0.001800 YES RMS Displacement 0.000347 0.001200 YES Predicted change in Energy=-1.481389D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0207 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3893 -DE/DX = -0.0001 ! ! R3 R(1,9) 1.0742 -DE/DX = 0.0 ! ! R4 R(1,10) 1.076 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3893 -DE/DX = -0.0001 ! ! R6 R(2,7) 1.0742 -DE/DX = 0.0 ! ! R7 R(2,8) 1.076 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3893 -DE/DX = -0.0001 ! ! R9 R(3,16) 1.0759 -DE/DX = 0.0 ! ! R10 R(4,5) 2.0208 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,12) 1.076 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3893 -DE/DX = -0.0001 ! ! R14 R(5,13) 1.076 -DE/DX = 0.0 ! ! R15 R(5,14) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,15) 1.0759 -DE/DX = 0.0 ! ! A1 A(2,1,6) 101.8479 -DE/DX = 0.0 ! ! A2 A(2,1,9) 96.4289 -DE/DX = 0.0 ! ! A3 A(2,1,10) 100.5497 -DE/DX = 0.0 ! ! A4 A(6,1,9) 118.8921 -DE/DX = 0.0 ! ! A5 A(6,1,10) 119.0095 -DE/DX = 0.0 ! ! A6 A(9,1,10) 113.8167 -DE/DX = 0.0 ! ! A7 A(1,2,3) 101.8479 -DE/DX = 0.0 ! ! A8 A(1,2,7) 96.4291 -DE/DX = 0.0 ! ! A9 A(1,2,8) 100.5495 -DE/DX = 0.0 ! ! A10 A(3,2,7) 118.892 -DE/DX = 0.0 ! ! A11 A(3,2,8) 119.0096 -DE/DX = 0.0 ! ! A12 A(7,2,8) 113.8167 -DE/DX = 0.0 ! ! A13 A(2,3,4) 120.5264 -DE/DX = 0.0 ! ! A14 A(2,3,16) 118.1806 -DE/DX = 0.0 ! ! A15 A(4,3,16) 118.1787 -DE/DX = 0.0 ! ! A16 A(3,4,5) 101.8451 -DE/DX = 0.0 ! ! A17 A(3,4,11) 118.8846 -DE/DX = 0.0 ! ! A18 A(3,4,12) 119.0074 -DE/DX = 0.0 ! ! A19 A(5,4,11) 96.4444 -DE/DX = 0.0 ! ! A20 A(5,4,12) 100.5585 -DE/DX = 0.0 ! ! A21 A(11,4,12) 113.8146 -DE/DX = 0.0 ! ! A22 A(4,5,6) 101.8451 -DE/DX = 0.0 ! ! A23 A(4,5,13) 100.5586 -DE/DX = 0.0 ! ! A24 A(4,5,14) 96.4443 -DE/DX = 0.0 ! ! A25 A(6,5,13) 119.0073 -DE/DX = 0.0 ! ! A26 A(6,5,14) 118.8846 -DE/DX = 0.0 ! ! A27 A(13,5,14) 113.8146 -DE/DX = 0.0 ! ! A28 A(1,6,5) 120.5264 -DE/DX = 0.0 ! ! A29 A(1,6,15) 118.1806 -DE/DX = 0.0 ! ! A30 A(5,6,15) 118.1787 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.9509 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 66.4109 -DE/DX = 0.0 ! ! D3 D(6,1,2,8) -177.8458 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) 66.4109 -DE/DX = 0.0 ! ! D5 D(9,1,2,7) -172.2272 -DE/DX = 0.0 ! ! D6 D(9,1,2,8) -56.484 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) -177.8458 -DE/DX = 0.0 ! ! D8 D(10,1,2,7) -56.484 -DE/DX = 0.0 ! ! D9 D(10,1,2,8) 59.2593 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 68.4577 -DE/DX = 0.0 ! ! D11 D(2,1,6,15) -91.2357 -DE/DX = 0.0 ! ! D12 D(9,1,6,5) -35.8093 -DE/DX = 0.0 ! ! D13 D(9,1,6,15) 164.4973 -DE/DX = 0.0 ! ! D14 D(10,1,6,5) 177.7411 -DE/DX = 0.0 ! ! D15 D(10,1,6,15) 18.0476 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 68.4579 -DE/DX = 0.0 ! ! D17 D(1,2,3,16) -91.2354 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) -35.8093 -DE/DX = 0.0 ! ! D19 D(7,2,3,16) 164.4975 -DE/DX = 0.0 ! ! D20 D(8,2,3,4) 177.7411 -DE/DX = 0.0 ! ! D21 D(8,2,3,16) 18.0478 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -68.4566 -DE/DX = 0.0 ! ! D23 D(2,3,4,11) 35.8245 -DE/DX = 0.0 ! ! D24 D(2,3,4,12) -177.748 -DE/DX = 0.0 ! ! D25 D(16,3,4,5) 91.237 -DE/DX = 0.0 ! ! D26 D(16,3,4,11) -164.4818 -DE/DX = 0.0 ! ! D27 D(16,3,4,12) -18.0544 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 54.9504 -DE/DX = 0.0 ! ! D29 D(3,4,5,13) 177.8453 -DE/DX = 0.0 ! ! D30 D(3,4,5,14) -66.4077 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) -66.4077 -DE/DX = 0.0 ! ! D32 D(11,4,5,13) 56.4872 -DE/DX = 0.0 ! ! D33 D(11,4,5,14) 172.2343 -DE/DX = 0.0 ! ! D34 D(12,4,5,6) 177.8453 -DE/DX = 0.0 ! ! D35 D(12,4,5,13) -59.2598 -DE/DX = 0.0 ! ! D36 D(12,4,5,14) 56.4872 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -68.4564 -DE/DX = 0.0 ! ! D38 D(4,5,6,15) 91.2374 -DE/DX = 0.0 ! ! D39 D(13,5,6,1) -177.7481 -DE/DX = 0.0 ! ! D40 D(13,5,6,15) -18.0542 -DE/DX = 0.0 ! ! D41 D(14,5,6,1) 35.8246 -DE/DX = 0.0 ! ! D42 D(14,5,6,15) -164.4816 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982114 -1.206444 -0.236311 2 6 0 0.982527 -1.206129 0.236270 3 6 0 1.406370 0.000279 -0.306918 4 6 0 0.982190 1.206547 0.236335 5 6 0 -0.982571 1.206233 -0.236282 6 6 0 -1.406355 -0.000197 0.306922 7 1 0 0.850408 -1.278523 1.299896 8 1 0 1.296523 -2.125560 -0.226144 9 1 0 -0.849968 -1.278755 -1.299939 10 1 0 -1.295810 -2.125995 0.226068 11 1 0 0.850327 1.278789 1.300008 12 1 0 1.296044 2.126071 -0.225994 13 1 0 -1.296731 2.125635 0.226083 14 1 0 -0.850730 1.278561 -1.299951 15 1 0 -1.777167 -0.000262 1.316859 16 1 0 1.777175 0.000374 -1.316857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.020681 0.000000 3 C 2.676942 1.389286 0.000000 4 C 3.147127 2.412676 1.389293 0.000000 5 C 2.412677 3.147127 2.677005 2.020805 0.000000 6 C 1.389286 2.676943 2.878927 2.677006 1.389293 7 H 2.392335 1.074242 2.127505 2.706308 3.448720 8 H 2.457044 1.075998 2.130206 3.378702 4.036733 9 H 1.074242 2.392332 2.777243 3.448719 2.706310 10 H 1.075998 2.457047 3.479495 4.036734 3.378702 11 H 3.448840 2.706258 2.127435 1.074247 2.392690 12 H 4.036802 3.378689 2.130191 1.076001 2.457294 13 H 3.378689 4.036803 3.479653 2.457297 1.076001 14 H 2.706260 3.448840 2.777520 2.392688 1.074247 15 H 2.121160 3.199641 3.573732 3.199683 2.121146 16 H 3.199636 2.121160 1.075860 2.121146 3.199678 6 7 8 9 10 6 C 0.000000 7 H 2.777246 0.000000 8 H 3.479494 1.801468 0.000000 9 H 2.127506 3.106513 2.545101 0.000000 10 H 2.130206 2.545107 2.631480 1.801468 0.000000 11 H 2.777524 2.557312 3.757368 4.023898 4.165550 12 H 3.479652 3.757419 4.251631 4.165521 5.000213 13 H 2.130191 4.165522 5.000213 3.757421 4.251630 14 H 2.127436 4.023898 4.165549 2.557316 3.757370 15 H 1.075860 2.922052 4.042934 3.056448 2.437267 16 H 3.573727 3.056448 2.437268 2.922044 4.042932 11 12 13 14 15 11 H 0.000000 12 H 1.801453 0.000000 13 H 2.545648 2.631892 0.000000 14 H 3.106989 2.545642 1.801453 0.000000 15 H 2.922325 4.043058 2.437222 3.056366 0.000000 16 H 3.056366 2.437223 4.043056 2.922317 4.423778 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977190 -1.206331 -0.256684 2 6 0 0.977190 -1.206332 0.256684 3 6 0 1.412445 -0.000004 -0.277584 4 6 0 0.977250 1.206344 0.256703 5 6 0 -0.977249 1.206345 -0.256702 6 6 0 -1.412446 -0.000004 0.277583 7 1 0 0.822951 -1.278683 1.317331 8 1 0 1.300590 -2.125823 -0.199080 9 1 0 -0.822948 -1.278685 -1.317330 10 1 0 -1.300593 -2.125822 0.199080 11 1 0 0.823290 1.278629 1.317400 12 1 0 1.300811 2.125808 -0.199008 13 1 0 -1.300812 2.125808 0.199009 14 1 0 -0.823287 1.278631 -1.317399 15 1 0 -1.804197 0.000011 1.279584 16 1 0 1.804190 0.000011 -1.279587 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5897201 4.0333837 2.4711727 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65466 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57227 -0.52888 -0.50789 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47895 -0.33705 -0.28108 Alpha virt. eigenvalues -- 0.14419 0.20666 0.27999 0.28795 0.30967 Alpha virt. eigenvalues -- 0.32789 0.33100 0.34107 0.37752 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38817 0.41870 0.53032 0.53981 Alpha virt. eigenvalues -- 0.57309 0.57363 0.87996 0.88832 0.89375 Alpha virt. eigenvalues -- 0.93607 0.97942 0.98263 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12137 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28952 1.29578 1.31540 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40629 1.41958 1.43376 Alpha virt. eigenvalues -- 1.45972 1.48828 1.61272 1.62751 1.67665 Alpha virt. eigenvalues -- 1.77720 1.95817 2.00057 2.28255 2.30777 Alpha virt. eigenvalues -- 2.75356 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372994 0.093314 -0.055777 -0.018449 -0.112734 0.438487 2 C 0.093314 5.372994 0.438488 -0.112735 -0.018449 -0.055777 3 C -0.055777 0.438488 5.303584 0.438473 -0.055762 -0.052689 4 C -0.018449 -0.112735 0.438473 5.372871 0.093366 -0.055762 5 C -0.112734 -0.018449 -0.055762 0.093366 5.372871 0.438473 6 C 0.438487 -0.055777 -0.052689 -0.055762 0.438473 5.303584 7 H -0.020989 0.397065 -0.049695 0.000559 0.000460 -0.006379 8 H -0.010553 0.387632 -0.044483 0.003382 0.000187 0.001084 9 H 0.397065 -0.020989 -0.006379 0.000460 0.000559 -0.049695 10 H 0.387632 -0.010553 0.001084 0.000187 0.003382 -0.044483 11 H 0.000460 0.000557 -0.049712 0.397063 -0.020968 -0.006374 12 H 0.000187 0.003383 -0.044485 0.387632 -0.010544 0.001083 13 H 0.003383 0.000187 0.001083 -0.010544 0.387632 -0.044486 14 H 0.000557 0.000460 -0.006374 -0.020968 0.397063 -0.049712 15 H -0.042395 0.000218 0.000010 0.000219 -0.042395 0.407692 16 H 0.000218 -0.042395 0.407692 -0.042395 0.000219 0.000010 7 8 9 10 11 12 1 C -0.020989 -0.010553 0.397065 0.387632 0.000460 0.000187 2 C 0.397065 0.387632 -0.020989 -0.010553 0.000557 0.003383 3 C -0.049695 -0.044483 -0.006379 0.001084 -0.049712 -0.044485 4 C 0.000559 0.003382 0.000460 0.000187 0.397063 0.387632 5 C 0.000460 0.000187 0.000559 0.003382 -0.020968 -0.010544 6 C -0.006379 0.001084 -0.049695 -0.044483 -0.006374 0.001083 7 H 0.474362 -0.024083 0.000958 -0.000564 0.001851 -0.000042 8 H -0.024083 0.471776 -0.000564 -0.000291 -0.000042 -0.000062 9 H 0.000958 -0.000564 0.474362 -0.024083 -0.000005 -0.000011 10 H -0.000564 -0.000291 -0.024083 0.471776 -0.000011 0.000000 11 H 0.001851 -0.000042 -0.000005 -0.000011 0.474388 -0.024087 12 H -0.000042 -0.000062 -0.000011 0.000000 -0.024087 0.471786 13 H -0.000011 0.000000 -0.000042 -0.000062 -0.000562 -0.000291 14 H -0.000005 -0.000011 0.001851 -0.000042 0.000957 -0.000562 15 H 0.000397 -0.000016 0.002274 -0.002379 0.000397 -0.000016 16 H 0.002274 -0.002379 0.000397 -0.000016 0.002274 -0.002380 13 14 15 16 1 C 0.003383 0.000557 -0.042395 0.000218 2 C 0.000187 0.000460 0.000218 -0.042395 3 C 0.001083 -0.006374 0.000010 0.407692 4 C -0.010544 -0.020968 0.000219 -0.042395 5 C 0.387632 0.397063 -0.042395 0.000219 6 C -0.044486 -0.049712 0.407692 0.000010 7 H -0.000011 -0.000005 0.000397 0.002274 8 H 0.000000 -0.000011 -0.000016 -0.002379 9 H -0.000042 0.001851 0.002274 0.000397 10 H -0.000062 -0.000042 -0.002379 -0.000016 11 H -0.000562 0.000957 0.000397 0.002274 12 H -0.000291 -0.000562 -0.000016 -0.002380 13 H 0.471786 -0.024087 -0.002380 -0.000016 14 H -0.024087 0.474388 0.002274 0.000397 15 H -0.002380 0.002274 0.468768 0.000004 16 H -0.000016 0.000397 0.000004 0.468769 Mulliken charges: 1 1 C -0.433399 2 C -0.433399 3 C -0.225058 4 C -0.433359 5 C -0.433359 6 C -0.225058 7 H 0.223840 8 H 0.218422 9 H 0.223840 10 H 0.218422 11 H 0.223814 12 H 0.218411 13 H 0.218410 14 H 0.223815 15 H 0.207329 16 H 0.207328 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008863 2 C 0.008863 3 C -0.017729 4 C 0.008866 5 C 0.008866 6 C -0.017729 Electronic spatial extent (au): = 569.9641 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3770 YY= -35.6389 ZZ= -36.8762 XY= 0.0000 XZ= -2.0244 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4130 YY= 3.3251 ZZ= 2.0878 XY= 0.0000 XZ= -2.0244 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0017 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0030 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0002 YYZ= 0.0000 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7027 YYYY= -308.2944 ZZZZ= -86.4893 XXXY= 0.0000 XXXZ= -13.2330 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6500 ZZZY= 0.0000 XXYY= -111.5100 XXZZ= -73.4676 YYZZ= -68.8255 XXYZ= 0.0000 YYXZ= -4.0257 ZZXY= 0.0000 N-N= 2.317456327970D+02 E-N=-1.001831335701D+03 KE= 2.312258217075D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FTS|RHF|3-21G|C6H10|ZH2613|19-Jan-2016| 0||# opt=(ts,modredundant) hf/3-21g geom=connectivity integral=grid=ul trafine||Title Card Required||0,1|C,-0.9821144551,-1.2064439441,-0.236 3108958|C,0.9825273738,-1.2061290291,0.2362704352|C,1.4063695071,0.000 2787573,-0.3069178582|C,0.9821895041,1.2065468782,0.2363346879|C,-0.98 25714921,1.2062327758,-0.2362817843|C,-1.4063554223,-0.0001965704,0.30 69222996|H,0.8504080238,-1.2785230504,1.2998962059|H,1.2965232048,-2.1 255595011,-0.2261436587|H,-0.8499679816,-1.2787547605,-1.2999388866|H, -1.2958101852,-2.1259948624,0.2260675563|H,0.8503268665,1.2787888311,1 .3000076287|H,1.2960437888,2.1260712333,-0.2259943061|H,-1.2967313281, 2.125634923,0.2260829817|H,-0.850730059,1.2785610018,-1.2999514743|H,- 1.7771670951,-0.0002624023,1.3168593157|H,1.7771753997,0.0003743699,-1 .3168570469||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193223|RMSD=2 .060e-009|RMSF=2.031e-005|Dipole=-0.0000008,-0.0000808,0.0000003|Quadr upole=-4.0846281,2.4721499,1.6124782,-0.0010529,-1.3877522,-0.0002122| PG=C01 [X(C6H10)]||@ THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 19 14:48:51 2016.