Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5644. 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 22-Jan-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\yc8512\Desktop\chair_ts (2).chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=(ts,modredundant) freq rhf/3-21g* geom=connectivity genchk ---------------------------------------------------------------- 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=5,7=1,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,7=1,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=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 -1.17767 -1.08589 -0.32108 H -2.09028 -1.428 0.13069 H -1.24988 -0.84802 -1.36487 C 1.23735 -1.01812 -0.31891 H 2.16691 -1.30839 0.13458 H 1.298 -0.77643 -1.36254 C -1.23735 1.01812 0.31891 H -2.16691 1.30839 -0.13458 H -1.298 0.77643 1.36254 C 1.17767 1.08589 0.32108 H 2.09028 1.428 -0.13069 H 1.24988 0.84802 1.36487 C -0.04071 1.45583 -0.21482 H -0.0517 1.88019 -1.20346 C 0.04071 -1.45583 0.21482 H 0.0517 -1.88019 1.20346 Add virtual bond connecting atoms C7 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms C10 and C4 Dist= 4.16D+00. The following ModRedundant input section has been read: B 1 7 D B 4 10 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 estimate D2E/DX2 ! ! R2 R(1,3) 1.073 estimate D2E/DX2 ! ! R3 R(1,7) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R4 R(1,15) 1.3815 estimate D2E/DX2 ! ! R5 R(4,5) 1.0742 estimate D2E/DX2 ! ! R6 R(4,6) 1.073 estimate D2E/DX2 ! ! R7 R(4,10) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R8 R(4,15) 1.3815 estimate D2E/DX2 ! ! R9 R(7,8) 1.0742 estimate D2E/DX2 ! ! R10 R(7,9) 1.073 estimate D2E/DX2 ! ! R11 R(7,13) 1.3815 estimate D2E/DX2 ! ! R12 R(10,11) 1.0742 estimate D2E/DX2 ! ! R13 R(10,12) 1.073 estimate D2E/DX2 ! ! R14 R(10,13) 1.3815 estimate D2E/DX2 ! ! R15 R(13,14) 1.0759 estimate D2E/DX2 ! ! R16 R(15,16) 1.0759 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.9948 estimate D2E/DX2 ! ! A2 A(2,1,7) 99.1596 estimate D2E/DX2 ! ! A3 A(2,1,15) 120.0547 estimate D2E/DX2 ! ! A4 A(3,1,7) 93.9646 estimate D2E/DX2 ! ! A5 A(3,1,15) 119.7408 estimate D2E/DX2 ! ! A6 A(7,1,15) 99.624 estimate D2E/DX2 ! ! A7 A(5,4,6) 114.9966 estimate D2E/DX2 ! ! A8 A(5,4,10) 99.1543 estimate D2E/DX2 ! ! A9 A(5,4,15) 120.0559 estimate D2E/DX2 ! ! A10 A(6,4,10) 93.96 estimate D2E/DX2 ! ! A11 A(6,4,15) 119.7433 estimate D2E/DX2 ! ! A12 A(10,4,15) 99.6213 estimate D2E/DX2 ! ! A13 A(1,7,8) 99.1543 estimate D2E/DX2 ! ! A14 A(1,7,9) 93.96 estimate D2E/DX2 ! ! A15 A(1,7,13) 99.6213 estimate D2E/DX2 ! ! A16 A(8,7,9) 114.9966 estimate D2E/DX2 ! ! A17 A(8,7,13) 120.0559 estimate D2E/DX2 ! ! A18 A(9,7,13) 119.7433 estimate D2E/DX2 ! ! A19 A(4,10,11) 99.1596 estimate D2E/DX2 ! ! A20 A(4,10,12) 93.9646 estimate D2E/DX2 ! ! A21 A(4,10,13) 99.624 estimate D2E/DX2 ! ! A22 A(11,10,12) 114.9948 estimate D2E/DX2 ! ! A23 A(11,10,13) 120.0547 estimate D2E/DX2 ! ! A24 A(12,10,13) 119.7408 estimate D2E/DX2 ! ! A25 A(7,13,10) 121.9539 estimate D2E/DX2 ! ! A26 A(7,13,14) 118.1076 estimate D2E/DX2 ! ! A27 A(10,13,14) 118.1038 estimate D2E/DX2 ! ! A28 A(1,15,4) 121.9539 estimate D2E/DX2 ! ! A29 A(1,15,16) 118.1038 estimate D2E/DX2 ! ! A30 A(4,15,16) 118.1076 estimate D2E/DX2 ! ! D1 D(2,1,7,8) -59.3513 estimate D2E/DX2 ! ! D2 D(2,1,7,9) 56.765 estimate D2E/DX2 ! ! D3 D(2,1,7,13) 177.8382 estimate D2E/DX2 ! ! D4 D(3,1,7,8) 56.765 estimate D2E/DX2 ! ! D5 D(3,1,7,9) 172.8813 estimate D2E/DX2 ! ! D6 D(3,1,7,13) -66.0455 estimate D2E/DX2 ! ! D7 D(15,1,7,8) 177.8371 estimate D2E/DX2 ! ! D8 D(15,1,7,9) -66.0465 estimate D2E/DX2 ! ! D9 D(15,1,7,13) 55.0267 estimate D2E/DX2 ! ! D10 D(2,1,15,4) -178.746 estimate D2E/DX2 ! ! D11 D(2,1,15,16) -14.4675 estimate D2E/DX2 ! ! D12 D(3,1,15,4) 28.0248 estimate D2E/DX2 ! ! D13 D(3,1,15,16) -167.6967 estimate D2E/DX2 ! ! D14 D(7,1,15,4) -72.2079 estimate D2E/DX2 ! ! D15 D(7,1,15,16) 92.0706 estimate D2E/DX2 ! ! D16 D(5,4,10,11) 59.3513 estimate D2E/DX2 ! ! D17 D(5,4,10,12) -56.765 estimate D2E/DX2 ! ! D18 D(5,4,10,13) -177.8371 estimate D2E/DX2 ! ! D19 D(6,4,10,11) -56.765 estimate D2E/DX2 ! ! D20 D(6,4,10,12) -172.8813 estimate D2E/DX2 ! ! D21 D(6,4,10,13) 66.0465 estimate D2E/DX2 ! ! D22 D(15,4,10,11) -177.8382 estimate D2E/DX2 ! ! D23 D(15,4,10,12) 66.0455 estimate D2E/DX2 ! ! D24 D(15,4,10,13) -55.0267 estimate D2E/DX2 ! ! D25 D(5,4,15,1) 178.737 estimate D2E/DX2 ! ! D26 D(5,4,15,16) 14.459 estimate D2E/DX2 ! ! D27 D(6,4,15,1) -28.0198 estimate D2E/DX2 ! ! D28 D(6,4,15,16) 167.7022 estimate D2E/DX2 ! ! D29 D(10,4,15,1) 72.2065 estimate D2E/DX2 ! ! D30 D(10,4,15,16) -92.0715 estimate D2E/DX2 ! ! D31 D(1,7,13,10) -72.2065 estimate D2E/DX2 ! ! D32 D(1,7,13,14) 92.0715 estimate D2E/DX2 ! ! D33 D(8,7,13,10) -178.737 estimate D2E/DX2 ! ! D34 D(8,7,13,14) -14.459 estimate D2E/DX2 ! ! D35 D(9,7,13,10) 28.0198 estimate D2E/DX2 ! ! D36 D(9,7,13,14) -167.7022 estimate D2E/DX2 ! ! D37 D(4,10,13,7) 72.2079 estimate D2E/DX2 ! ! D38 D(4,10,13,14) -92.0706 estimate D2E/DX2 ! ! D39 D(11,10,13,7) 178.746 estimate D2E/DX2 ! ! D40 D(11,10,13,14) 14.4675 estimate D2E/DX2 ! ! D41 D(12,10,13,7) -28.0248 estimate D2E/DX2 ! ! D42 D(12,10,13,14) 167.6967 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 -1.177669 -1.085894 -0.321076 2 1 0 -2.090278 -1.428002 0.130694 3 1 0 -1.249880 -0.848019 -1.364871 4 6 0 1.237354 -1.018117 -0.318908 5 1 0 2.166911 -1.308387 0.134577 6 1 0 1.297997 -0.776431 -1.362543 7 6 0 -1.237354 1.018117 0.318908 8 1 0 -2.166911 1.308387 -0.134577 9 1 0 -1.297997 0.776431 1.362543 10 6 0 1.177669 1.085894 0.321076 11 1 0 2.090278 1.428002 -0.130694 12 1 0 1.249880 0.848019 1.364871 13 6 0 -0.040711 1.455831 -0.214817 14 1 0 -0.051702 1.880189 -1.203460 15 6 0 0.040711 -1.455831 0.214817 16 1 0 0.051702 -1.880189 1.203460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074239 0.000000 3 H 1.072990 1.810902 0.000000 4 C 2.415975 3.382792 2.703573 0.000000 5 H 3.382801 4.258871 3.759620 1.074235 0.000000 6 H 2.703580 3.759615 2.548883 1.072970 1.810900 7 C 2.200000 2.597384 2.513509 3.267604 4.127423 8 H 2.597299 2.750285 2.646631 4.127423 5.069711 9 H 2.513425 2.646637 3.174892 3.532093 4.226104 10 C 3.267513 4.127396 3.532057 2.200000 2.597299 11 H 4.127396 5.069727 4.226123 2.597384 2.750285 12 H 3.532057 4.226123 4.071466 2.513509 2.646631 13 C 2.786455 3.554799 2.844721 2.786521 3.554796 14 H 3.293030 4.108514 2.984091 3.293064 4.108479 15 C 1.381479 2.132830 2.128491 1.381452 2.132816 16 H 2.113402 2.437904 3.058727 2.113420 2.437945 6 7 8 9 10 6 H 0.000000 7 C 3.532093 0.000000 8 H 4.226104 1.074235 0.000000 9 H 4.071444 1.072970 1.810900 0.000000 10 C 2.513425 2.415975 3.382801 2.703580 0.000000 11 H 2.646637 3.382792 4.258871 3.759615 1.074239 12 H 3.174892 2.703573 3.759620 2.548883 1.072990 13 C 2.844715 1.381452 2.132816 2.128478 1.381479 14 H 2.984061 2.113420 2.437945 3.058742 2.113402 15 C 2.128478 2.786521 3.554796 2.844715 2.786455 16 H 3.058742 3.293064 4.108479 2.984061 3.293030 11 12 13 14 15 11 H 0.000000 12 H 1.810902 0.000000 13 C 2.132830 2.128491 0.000000 14 H 2.437904 3.058727 1.075925 0.000000 15 C 3.554799 2.844721 2.944315 3.626165 0.000000 16 H 4.108514 2.984091 3.626165 4.465914 1.075925 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.177669 -1.085894 -0.321076 2 1 0 -2.090278 -1.428002 0.130694 3 1 0 -1.249880 -0.848019 -1.364871 4 6 0 1.237354 -1.018117 -0.318908 5 1 0 2.166911 -1.308387 0.134577 6 1 0 1.297997 -0.776431 -1.362543 7 6 0 -1.237354 1.018117 0.318908 8 1 0 -2.166911 1.308387 -0.134577 9 1 0 -1.297997 0.776431 1.362543 10 6 0 1.177669 1.085894 0.321076 11 1 0 2.090278 1.428002 -0.130694 12 1 0 1.249880 0.848019 1.364871 13 6 0 -0.040711 1.455831 -0.214817 14 1 0 -0.051702 1.880189 -1.203460 15 6 0 0.040711 -1.455831 0.214817 16 1 0 0.051702 -1.880189 1.203460 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5612056 3.6641251 2.3303489 Standard basis: 3-21G* (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7167571139 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 7.76D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.615184851 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17056 -11.16990 -11.16965 -11.16941 -11.15291 Alpha occ. eigenvalues -- -11.15290 -1.08953 -1.03940 -0.94001 -0.87940 Alpha occ. eigenvalues -- -0.75810 -0.74725 -0.65312 -0.63690 -0.60326 Alpha occ. eigenvalues -- -0.57874 -0.52964 -0.51244 -0.50418 -0.49624 Alpha occ. eigenvalues -- -0.47973 -0.30266 -0.30062 Alpha virt. eigenvalues -- 0.15810 0.16891 0.28186 0.28803 0.31320 Alpha virt. eigenvalues -- 0.31954 0.32708 0.32981 0.37702 0.38166 Alpha virt. eigenvalues -- 0.38741 0.38750 0.41744 0.53953 0.53988 Alpha virt. eigenvalues -- 0.58237 0.58615 0.87537 0.88076 0.88563 Alpha virt. eigenvalues -- 0.93225 0.98205 0.99644 1.06224 1.07145 Alpha virt. eigenvalues -- 1.07234 1.08344 1.11645 1.13216 1.18322 Alpha virt. eigenvalues -- 1.24307 1.29993 1.30314 1.31634 1.33882 Alpha virt. eigenvalues -- 1.34729 1.38119 1.40398 1.41083 1.43295 Alpha virt. eigenvalues -- 1.46203 1.51076 1.60765 1.64774 1.65643 Alpha virt. eigenvalues -- 1.75737 1.86337 1.97295 2.23392 2.26168 Alpha virt. eigenvalues -- 2.66260 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304094 0.389690 0.397077 -0.106045 0.003063 0.000582 2 H 0.389690 0.470897 -0.023629 0.003063 -0.000058 -0.000016 3 H 0.397077 -0.023629 0.469838 0.000582 -0.000016 0.001818 4 C -0.106045 0.003063 0.000582 5.304071 0.389692 0.397081 5 H 0.003063 -0.000058 -0.000016 0.389692 0.470885 -0.023626 6 H 0.000582 -0.000016 0.001818 0.397081 -0.023626 0.469816 7 C 0.096424 -0.006586 -0.011832 -0.016850 0.000124 0.000322 8 H -0.006586 -0.000047 -0.000245 0.000124 0.000000 -0.000005 9 H -0.011834 -0.000245 0.000522 0.000322 -0.000005 0.000002 10 C -0.016855 0.000124 0.000322 0.096424 -0.006586 -0.011834 11 H 0.000124 0.000000 -0.000005 -0.006586 -0.000047 -0.000245 12 H 0.000322 -0.000005 0.000002 -0.011832 -0.000245 0.000522 13 C -0.036325 0.000511 -0.003736 -0.036317 0.000511 -0.003736 14 H 0.000131 -0.000007 0.000267 0.000131 -0.000007 0.000267 15 C 0.441348 -0.046055 -0.051698 0.441349 -0.046056 -0.051695 16 H -0.040891 -0.002134 0.002196 -0.040887 -0.002134 0.002196 7 8 9 10 11 12 1 C 0.096424 -0.006586 -0.011834 -0.016855 0.000124 0.000322 2 H -0.006586 -0.000047 -0.000245 0.000124 0.000000 -0.000005 3 H -0.011832 -0.000245 0.000522 0.000322 -0.000005 0.000002 4 C -0.016850 0.000124 0.000322 0.096424 -0.006586 -0.011832 5 H 0.000124 0.000000 -0.000005 -0.006586 -0.000047 -0.000245 6 H 0.000322 -0.000005 0.000002 -0.011834 -0.000245 0.000522 7 C 5.304071 0.389692 0.397081 -0.106045 0.003063 0.000582 8 H 0.389692 0.470885 -0.023626 0.003063 -0.000058 -0.000016 9 H 0.397081 -0.023626 0.469816 0.000582 -0.000016 0.001818 10 C -0.106045 0.003063 0.000582 5.304094 0.389690 0.397077 11 H 0.003063 -0.000058 -0.000016 0.389690 0.470897 -0.023629 12 H 0.000582 -0.000016 0.001818 0.397077 -0.023629 0.469838 13 C 0.441349 -0.046056 -0.051695 0.441348 -0.046055 -0.051698 14 H -0.040887 -0.002134 0.002196 -0.040891 -0.002134 0.002196 15 C -0.036317 0.000511 -0.003736 -0.036325 0.000511 -0.003736 16 H 0.000131 -0.000007 0.000267 0.000131 -0.000007 0.000267 13 14 15 16 1 C -0.036325 0.000131 0.441348 -0.040891 2 H 0.000511 -0.000007 -0.046055 -0.002134 3 H -0.003736 0.000267 -0.051698 0.002196 4 C -0.036317 0.000131 0.441349 -0.040887 5 H 0.000511 -0.000007 -0.046056 -0.002134 6 H -0.003736 0.000267 -0.051695 0.002196 7 C 0.441349 -0.040887 -0.036317 0.000131 8 H -0.046056 -0.002134 0.000511 -0.000007 9 H -0.051695 0.002196 -0.003736 0.000267 10 C 0.441348 -0.040891 -0.036325 0.000131 11 H -0.046055 -0.002134 0.000511 -0.000007 12 H -0.051698 0.002196 -0.003736 0.000267 13 C 5.272735 0.405860 -0.038517 0.000027 14 H 0.405860 0.464230 0.000027 0.000003 15 C -0.038517 0.000027 5.272735 0.405860 16 H 0.000027 0.000003 0.405860 0.464230 Mulliken charges: 1 1 C -0.414320 2 H 0.214499 3 H 0.218536 4 C -0.414321 5 H 0.214507 6 H 0.218551 7 C -0.414321 8 H 0.214507 9 H 0.218551 10 C -0.414320 11 H 0.214499 12 H 0.218536 13 C -0.248205 14 H 0.210753 15 C -0.248205 16 H 0.210753 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018715 4 C 0.018737 7 C 0.018737 10 C 0.018715 13 C -0.037452 15 C -0.037452 Electronic spatial extent (au): = 594.6308 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6260 YY= -43.7110 ZZ= -36.8717 XY= 0.2295 XZ= 0.0668 YZ= -2.3411 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1102 YY= -4.9747 ZZ= 1.8645 XY= 0.2295 XZ= 0.0668 YZ= -2.3411 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7766 YYYY= -436.7955 ZZZZ= -88.9411 XXXY= 1.1279 XXXZ= 0.5053 YYYX= 2.5482 YYYZ= -26.0761 ZZZX= 0.2288 ZZZY= -11.9969 XXYY= -115.7354 XXZZ= -69.4868 YYZZ= -80.3056 XXYZ= -7.0567 YYXZ= 0.3045 ZZXY= 0.3032 N-N= 2.277167571139D+02 E-N=-9.937049685918D+02 KE= 2.311142106413D+02 Symmetry AG KE= 1.142062382326D+02 Symmetry AU KE= 1.169079724087D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000139373 0.010743991 0.003299801 2 1 0.000011326 -0.000008181 0.000032384 3 1 -0.000019647 0.000039292 0.000060627 4 6 -0.000453697 0.010759016 0.003317023 5 1 -0.000009493 -0.000016340 0.000028757 6 1 0.000017296 0.000035923 0.000046350 7 6 0.000453697 -0.010759016 -0.003317023 8 1 0.000009493 0.000016340 -0.000028757 9 1 -0.000017296 -0.000035923 -0.000046350 10 6 0.000139373 -0.010743991 -0.003299801 11 1 -0.000011326 0.000008181 -0.000032384 12 1 0.000019647 -0.000039292 -0.000060627 13 6 0.000026994 -0.000108734 0.000105368 14 1 -0.000005959 0.000051239 -0.000024839 15 6 -0.000026994 0.000108734 -0.000105368 16 1 0.000005959 -0.000051239 0.000024839 ------------------------------------------------------------------- Cartesian Forces: Max 0.010759016 RMS 0.003249007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011317630 RMS 0.001706677 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071899 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 -1.177664 -1.084716 -0.320713 2 1 0 -2.090322 -1.426553 0.131162 3 1 0 -1.249895 -0.846795 -1.364496 4 6 0 1.237390 -1.017998 -0.318980 5 1 0 2.166913 -1.308583 0.134372 6 1 0 1.298012 -0.776266 -1.362606 7 6 0 -1.237282 1.016942 0.318545 8 1 0 -2.166873 1.306938 -0.135046 9 1 0 -1.297942 0.775208 1.362168 10 6 0 1.177711 1.085777 0.321148 11 1 0 2.090269 1.428198 -0.130488 12 1 0 1.249904 0.847856 1.364934 13 6 0 -0.040724 1.455207 -0.214944 14 1 0 -0.051765 1.879607 -1.203569 15 6 0 0.040662 -1.455209 0.214944 16 1 0 0.051606 -1.879612 1.203568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074239 0.000000 3 H 1.072990 1.810920 0.000000 4 C 2.415975 3.382781 2.703516 0.000000 5 H 3.382812 4.258871 3.759579 1.074235 0.000000 6 H 2.703637 3.759657 2.548883 1.072970 1.810882 7 C 2.197537 2.594890 2.511235 3.266713 4.126806 8 H 2.594806 2.747490 2.644043 4.126520 5.069047 9 H 2.511150 2.644049 3.172996 3.531254 4.225505 10 C 3.266622 4.126492 3.531218 2.199817 2.597377 11 H 4.126779 5.069064 4.225525 2.597462 2.750636 12 H 3.531193 4.225191 4.070703 2.513390 2.646775 13 C 2.784785 3.553193 2.843022 2.785883 3.554465 14 H 3.291550 4.107057 2.982396 3.292497 4.108184 15 C 1.381489 2.132823 2.128458 1.381443 2.132824 16 H 2.113385 2.437862 3.058688 2.113436 2.437987 6 7 8 9 10 6 H 0.000000 7 C 3.531229 0.000000 8 H 4.225171 1.074235 0.000000 9 H 4.070681 1.072970 1.810919 0.000000 10 C 2.513306 2.415975 3.382790 2.703523 0.000000 11 H 2.646781 3.382803 4.258871 3.759574 1.074239 12 H 3.174832 2.703630 3.759662 2.548883 1.072990 13 C 2.844084 1.381462 2.132809 2.128445 1.381470 14 H 2.983430 2.113403 2.437904 3.058703 2.113419 15 C 2.128510 2.784852 3.553190 2.843016 2.785816 16 H 3.058782 3.291583 4.107023 2.982365 3.292463 11 12 13 14 15 11 H 0.000000 12 H 1.810883 0.000000 13 C 2.132837 2.128524 0.000000 14 H 2.437946 3.058767 1.075925 0.000000 15 C 3.554469 2.844090 2.943119 3.625151 0.000000 16 H 4.108218 2.983460 3.625151 4.465056 1.075925 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CI [X(C6H10)] New FWG=C01 [X(C6H10)] 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 1.068977 -1.208057 -0.253511 2 1 0 1.356148 -2.129573 0.218008 3 1 0 0.894605 -1.274505 -1.310150 4 6 0 1.070352 1.207918 -0.253887 5 1 0 1.358203 2.129297 0.217476 6 1 0 0.895912 1.274378 -1.310495 7 6 0 -1.069268 -1.207860 0.253519 8 1 0 -1.356518 -2.129324 -0.218046 9 1 0 -0.894827 -1.274359 1.310124 10 6 0 -1.070061 1.208115 0.253879 11 1 0 -1.357833 2.129547 -0.217438 12 1 0 -0.895690 1.274524 1.310521 13 6 0 -1.439558 0.000084 -0.305222 14 1 0 -1.801685 0.000107 -1.318375 15 6 0 1.439558 -0.000167 0.305222 16 1 0 1.801685 -0.000286 1.318375 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5612709 3.6675542 2.3317185 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 227.7561472434 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\chair_ts (2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.716660 0.022059 0.022038 -0.696726 Ang= 88.44 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.615241245 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0022 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 -0.000272868 0.010933357 0.003249542 2 1 0.000011337 -0.000049891 0.000010013 3 1 -0.000029398 -0.000042796 0.000037131 4 6 -0.000588243 0.010552996 0.003345787 5 1 -0.000009926 -0.000001082 0.000042162 6 1 0.000012800 0.000050022 0.000053351 7 6 0.000330936 -0.010955619 -0.003267005 8 1 0.000007116 0.000057993 -0.000006390 9 1 -0.000031685 0.000045499 -0.000022865 10 6 -0.000006467 -0.010545851 -0.003328817 11 1 -0.000010876 -0.000007076 -0.000045793 12 1 0.000015962 -0.000053620 -0.000067634 13 6 0.000300851 0.000031268 0.000119727 14 1 0.000002197 0.000048839 -0.000026598 15 6 0.000254299 -0.000015650 -0.000119225 16 1 0.000013966 -0.000048389 0.000026613 ------------------------------------------------------------------- Cartesian Forces: Max 0.010955619 RMS 0.003248093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011239779 RMS 0.001689034 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071899 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 -1.177711 -1.085777 -0.321148 2 1 0 -2.090269 -1.428198 0.130488 3 1 0 -1.249904 -0.847856 -1.364934 4 6 0 1.237282 -1.016942 -0.318545 5 1 0 2.166873 -1.306938 0.135046 6 1 0 1.297942 -0.775208 -1.362168 7 6 0 -1.237390 1.017998 0.318980 8 1 0 -2.166913 1.308583 -0.134372 9 1 0 -1.298012 0.776266 1.362606 10 6 0 1.177664 1.084716 0.320713 11 1 0 2.090322 1.426553 -0.131162 12 1 0 1.249895 0.846795 1.364496 13 6 0 -0.040662 1.455209 -0.214944 14 1 0 -0.051606 1.879612 -1.203568 15 6 0 0.040724 -1.455207 0.214944 16 1 0 0.051765 -1.879607 1.203569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074239 0.000000 3 H 1.072990 1.810883 0.000000 4 C 2.415975 3.382803 2.703630 0.000000 5 H 3.382790 4.258871 3.759662 1.074235 0.000000 6 H 2.703523 3.759574 2.548883 1.072970 1.810919 7 C 2.199817 2.597462 2.513390 3.266713 4.126520 8 H 2.597377 2.750636 2.646775 4.126806 5.069047 9 H 2.513306 2.646781 3.174832 3.531229 4.225171 10 C 3.266622 4.126779 3.531193 2.197537 2.594806 11 H 4.126492 5.069064 4.225191 2.594890 2.747490 12 H 3.531218 4.225525 4.070703 2.511235 2.644043 13 C 2.785816 3.554469 2.844090 2.784852 3.553190 14 H 3.292463 4.108218 2.983460 3.291583 4.107023 15 C 1.381470 2.132837 2.128524 1.381462 2.132809 16 H 2.113419 2.437946 3.058767 2.113403 2.437904 6 7 8 9 10 6 H 0.000000 7 C 3.531254 0.000000 8 H 4.225505 1.074235 0.000000 9 H 4.070681 1.072970 1.810882 0.000000 10 C 2.511150 2.415975 3.382812 2.703637 0.000000 11 H 2.644049 3.382781 4.258871 3.759657 1.074239 12 H 3.172996 2.703516 3.759579 2.548883 1.072990 13 C 2.843016 1.381443 2.132824 2.128510 1.381489 14 H 2.982365 2.113436 2.437987 3.058782 2.113385 15 C 2.128445 2.785883 3.554465 2.844084 2.784785 16 H 3.058703 3.292497 4.108184 2.983430 3.291550 11 12 13 14 15 11 H 0.000000 12 H 1.810920 0.000000 13 C 2.132823 2.128458 0.000000 14 H 2.437862 3.058688 1.075925 0.000000 15 C 3.553193 2.843022 2.943119 3.625151 0.000000 16 H 4.107057 2.982396 3.625151 4.465056 1.075925 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 1.070061 -1.208115 -0.253879 2 1 0 1.357833 -2.129547 0.217438 3 1 0 0.895690 -1.274524 -1.310521 4 6 0 1.069268 1.207860 -0.253519 5 1 0 1.356518 2.129324 0.218046 6 1 0 0.894827 1.274359 -1.310124 7 6 0 -1.070352 -1.207918 0.253887 8 1 0 -1.358203 -2.129297 -0.217476 9 1 0 -0.895912 -1.274378 1.310495 10 6 0 -1.068977 1.208057 0.253511 11 1 0 -1.356148 2.129573 -0.218008 12 1 0 -0.894605 1.274505 1.310150 13 6 0 -1.439558 0.000167 -0.305222 14 1 0 -1.801685 0.000286 -1.318375 15 6 0 1.439558 -0.000084 0.305222 16 1 0 1.801685 -0.000107 1.318375 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5612709 3.6675542 2.3317185 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 227.7561472434 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\chair_ts (2).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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.615241245 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0022 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 0.000006472 0.010545850 0.003328819 2 1 0.000010873 0.000007077 0.000045793 3 1 -0.000015963 0.000053617 0.000067633 4 6 -0.000330945 0.010955612 0.003267006 5 1 -0.000007113 -0.000057994 0.000006389 6 1 0.000031687 -0.000045495 0.000022865 7 6 0.000588249 -0.010552995 -0.003345789 8 1 0.000009923 0.000001081 -0.000042162 9 1 -0.000012802 -0.000050019 -0.000053350 10 6 0.000272859 -0.010933351 -0.003249543 11 1 -0.000011334 0.000049893 -0.000010013 12 1 0.000029400 0.000042793 -0.000037131 13 6 -0.000254296 0.000015652 0.000119221 14 1 -0.000013965 0.000048387 -0.000026609 15 6 -0.000300848 -0.000031270 -0.000119723 16 1 -0.000002197 -0.000048837 0.000026593 ------------------------------------------------------------------- Cartesian Forces: Max 0.010955612 RMS 0.003248092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011239774 RMS 0.001689034 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 --- -0.04997 0.00790 0.01522 0.01790 0.02375 Eigenvalues --- 0.02412 0.03566 0.04670 0.06019 0.06104 Eigenvalues --- 0.06214 0.06348 0.06737 0.07184 0.07292 Eigenvalues --- 0.07919 0.07990 0.07994 0.08306 0.08366 Eigenvalues --- 0.08960 0.09372 0.11169 0.13941 0.15167 Eigenvalues --- 0.15470 0.16909 0.22055 0.36491 0.36491 Eigenvalues --- 0.36700 0.36700 0.36700 0.36700 0.36855 Eigenvalues --- 0.36855 0.36857 0.36858 0.44527 0.48130 Eigenvalues --- 0.48835 0.48854 Eigenvectors required to have negative eigenvalues: R7 R3 A6 A15 A21 1 -0.62217 0.60970 -0.11281 -0.11281 0.11104 A12 R4 R11 R14 R8 1 0.11104 -0.09018 -0.09018 0.08976 0.08976 RFO step: Lambda0=4.006230808D-07 Lambda=-6.94861814D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.674 Iteration 1 RMS(Cart)= 0.03287414 RMS(Int)= 0.00120533 Iteration 2 RMS(Cart)= 0.00160450 RMS(Int)= 0.00018743 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00018743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03002 0.00001 0.00000 0.00058 0.00058 2.03060 R2 2.02766 -0.00005 0.00000 0.00005 0.00005 2.02771 R3 4.15740 -0.01132 0.00000 -0.21010 -0.21009 3.94730 R4 2.61062 -0.00016 0.00000 0.00180 0.00180 2.61242 R5 2.03001 0.00001 0.00000 0.00060 0.00060 2.03061 R6 2.02762 -0.00004 0.00000 0.00012 0.00012 2.02774 R7 4.15740 -0.01132 0.00000 -0.20444 -0.20444 3.95296 R8 2.61057 -0.00014 0.00000 0.00311 0.00311 2.61367 R9 2.03001 0.00001 0.00000 0.00058 0.00058 2.03059 R10 2.02762 -0.00004 0.00000 0.00007 0.00007 2.02769 R11 2.61057 -0.00014 0.00000 0.00183 0.00183 2.61240 R12 2.03002 0.00001 0.00000 0.00059 0.00059 2.03061 R13 2.02766 -0.00005 0.00000 0.00010 0.00010 2.02776 R14 2.61062 -0.00016 0.00000 0.00308 0.00308 2.61370 R15 2.03320 0.00004 0.00000 0.00021 0.00021 2.03342 R16 2.03320 0.00004 0.00000 0.00021 0.00021 2.03342 A1 2.00704 0.00001 0.00000 -0.00621 -0.00648 2.00056 A2 1.73066 0.00002 0.00000 0.00784 0.00779 1.73845 A3 2.09535 -0.00002 0.00000 -0.00770 -0.00794 2.08741 A4 1.63999 -0.00006 0.00000 0.01538 0.01539 1.65538 A5 2.08987 0.00003 0.00000 -0.00545 -0.00601 2.08386 A6 1.73877 0.00002 0.00000 0.01969 0.01991 1.75868 A7 2.00707 0.00001 0.00000 -0.00646 -0.00678 2.00029 A8 1.73057 0.00002 0.00000 0.00881 0.00875 1.73932 A9 2.09537 -0.00002 0.00000 -0.00744 -0.00769 2.08768 A10 1.63991 -0.00006 0.00000 0.01676 0.01678 1.65669 A11 2.08992 0.00002 0.00000 -0.00607 -0.00664 2.08328 A12 1.73872 0.00002 0.00000 0.01878 0.01899 1.75771 A13 1.73057 0.00002 0.00000 0.00788 0.00783 1.73839 A14 1.63991 -0.00006 0.00000 0.01542 0.01543 1.65534 A15 1.73872 0.00002 0.00000 0.01972 0.01994 1.75866 A16 2.00707 0.00001 0.00000 -0.00622 -0.00649 2.00057 A17 2.09537 -0.00002 0.00000 -0.00771 -0.00795 2.08742 A18 2.08992 0.00002 0.00000 -0.00547 -0.00604 2.08388 A19 1.73066 0.00002 0.00000 0.00877 0.00872 1.73938 A20 1.63999 -0.00006 0.00000 0.01672 0.01674 1.65673 A21 1.73877 0.00002 0.00000 0.01875 0.01895 1.75772 A22 2.00704 0.00001 0.00000 -0.00645 -0.00677 2.00027 A23 2.09535 -0.00002 0.00000 -0.00744 -0.00769 2.08766 A24 2.08987 0.00003 0.00000 -0.00605 -0.00661 2.08326 A25 2.12850 -0.00003 0.00000 -0.01487 -0.01544 2.11306 A26 2.06137 0.00001 0.00000 0.00275 0.00268 2.06405 A27 2.06130 0.00002 0.00000 0.00295 0.00288 2.06418 A28 2.12850 -0.00003 0.00000 -0.01487 -0.01544 2.11306 A29 2.06130 0.00002 0.00000 0.00278 0.00272 2.06402 A30 2.06137 0.00001 0.00000 0.00291 0.00284 2.06421 D1 -1.03588 -0.00001 0.00000 0.00459 0.00465 -1.03122 D2 0.99074 -0.00002 0.00000 0.00275 0.00270 0.99344 D3 3.10386 0.00000 0.00000 0.00440 0.00437 3.10823 D4 0.99074 -0.00002 0.00000 0.00275 0.00270 0.99344 D5 3.01735 -0.00002 0.00000 0.00090 0.00075 3.01810 D6 -1.15271 0.00000 0.00000 0.00256 0.00241 -1.15030 D7 3.10384 0.00000 0.00000 0.00441 0.00438 3.10822 D8 -1.15273 0.00000 0.00000 0.00257 0.00243 -1.15030 D9 0.96040 0.00001 0.00000 0.00422 0.00409 0.96449 D10 -3.11971 0.00001 0.00000 0.01163 0.01162 -3.10809 D11 -0.25251 0.00001 0.00000 -0.02628 -0.02620 -0.27871 D12 0.48912 -0.00002 0.00000 0.06003 0.05988 0.54901 D13 -2.92686 -0.00002 0.00000 0.02212 0.02207 -2.90479 D14 -1.26027 0.00003 0.00000 0.03129 0.03118 -1.22908 D15 1.60694 0.00004 0.00000 -0.00662 -0.00664 1.60030 D16 1.03588 0.00001 0.00000 -0.00334 -0.00339 1.03249 D17 -0.99074 0.00002 0.00000 -0.00166 -0.00162 -0.99236 D18 -3.10384 0.00000 0.00000 -0.00288 -0.00284 -3.10668 D19 -0.99074 0.00002 0.00000 -0.00166 -0.00162 -0.99236 D20 -3.01735 0.00002 0.00000 0.00002 0.00015 -3.01720 D21 1.15273 0.00000 0.00000 -0.00120 -0.00107 1.15166 D22 -3.10386 0.00000 0.00000 -0.00287 -0.00282 -3.10669 D23 1.15271 0.00000 0.00000 -0.00119 -0.00106 1.15165 D24 -0.96040 -0.00001 0.00000 -0.00241 -0.00227 -0.96267 D25 3.11955 0.00000 0.00000 -0.01205 -0.01204 3.10751 D26 0.25236 -0.00001 0.00000 0.02588 0.02580 0.27816 D27 -0.48904 0.00001 0.00000 -0.06201 -0.06186 -0.55090 D28 2.92696 0.00001 0.00000 -0.02408 -0.02402 2.90294 D29 1.26024 -0.00003 0.00000 -0.03237 -0.03227 1.22797 D30 -1.60695 -0.00004 0.00000 0.00556 0.00557 -1.60138 D31 -1.26024 0.00003 0.00000 0.03127 0.03117 -1.22907 D32 1.60695 0.00004 0.00000 -0.00664 -0.00665 1.60030 D33 -3.11955 0.00000 0.00000 0.01155 0.01154 -3.10801 D34 -0.25236 0.00001 0.00000 -0.02636 -0.02628 -0.27863 D35 0.48904 -0.00001 0.00000 0.06008 0.05993 0.54897 D36 -2.92696 -0.00001 0.00000 0.02217 0.02211 -2.90484 D37 1.26027 -0.00003 0.00000 -0.03238 -0.03228 1.22798 D38 -1.60694 -0.00004 0.00000 0.00555 0.00556 -1.60137 D39 3.11971 -0.00001 0.00000 -0.01213 -0.01212 3.10758 D40 0.25251 -0.00001 0.00000 0.02580 0.02572 0.27823 D41 -0.48912 0.00002 0.00000 -0.06197 -0.06182 -0.55094 D42 2.92686 0.00002 0.00000 -0.02403 -0.02397 2.90289 Item Value Threshold Converged? Maximum Force 0.011318 0.000450 NO RMS Force 0.001707 0.000300 NO Maximum Displacement 0.101549 0.001800 NO RMS Displacement 0.034356 0.001200 NO Predicted change in Energy=-3.491715D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.174874 -1.032156 -0.306457 2 1 0 -2.087552 -1.382130 0.139844 3 1 0 -1.246199 -0.808744 -1.353531 4 6 0 1.232037 -0.966159 -0.304199 5 1 0 2.161668 -1.265193 0.144162 6 1 0 1.293141 -0.740949 -1.351554 7 6 0 -1.231513 0.964585 0.304278 8 1 0 -2.161589 1.262747 -0.143721 9 1 0 -1.292088 0.737428 1.351216 10 6 0 1.175310 1.033757 0.306378 11 1 0 2.087495 1.384577 -0.140285 12 1 0 1.247052 0.812318 1.353870 13 6 0 -0.040398 1.429268 -0.221461 14 1 0 -0.052103 1.858940 -1.207922 15 6 0 0.039500 -1.429294 0.221461 16 1 0 0.050114 -1.858996 1.207920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074545 0.000000 3 H 1.073016 1.807433 0.000000 4 C 2.407817 3.374890 2.695836 0.000000 5 H 3.374889 4.250831 3.750331 1.074552 0.000000 6 H 2.695947 3.750263 2.540246 1.073036 1.807301 7 C 2.088823 2.503381 2.427600 3.188589 4.063401 8 H 2.503332 2.661065 2.567616 4.063309 5.016364 9 H 2.427560 2.567628 3.115832 3.466096 4.170840 10 C 3.188562 4.063313 3.466095 2.091815 2.506868 11 H 4.063405 5.016389 4.170867 2.506918 2.666026 12 H 3.467635 4.172415 4.021711 2.431543 2.572153 13 C 2.711618 3.496476 2.782847 2.713671 3.498985 14 H 3.229813 4.057593 2.926364 3.232169 4.060679 15 C 1.382432 2.129140 2.125724 1.383097 2.129906 16 H 2.116033 2.436761 3.056875 2.116744 2.437795 6 7 8 9 10 6 H 0.000000 7 C 3.467637 0.000000 8 H 4.172388 1.074544 0.000000 9 H 4.021688 1.073009 1.807437 0.000000 10 C 2.431503 2.407817 3.374895 2.695839 0.000000 11 H 2.572165 3.374884 4.250831 3.750328 1.074553 12 H 3.119949 2.695943 3.750266 2.540246 1.073043 13 C 2.786625 1.382421 2.129137 2.125720 1.383108 14 H 2.930825 2.116040 2.436781 3.056884 2.116736 15 C 2.125985 2.711640 3.496460 2.782833 2.713650 16 H 3.057131 3.229821 4.057565 2.926338 3.232161 11 12 13 14 15 11 H 0.000000 12 H 1.807298 0.000000 13 C 2.129909 2.125988 0.000000 14 H 2.437775 3.057122 1.076038 0.000000 15 C 3.499002 2.786639 2.893776 3.586643 0.000000 16 H 4.060707 2.930850 3.586642 4.435063 1.076038 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 1.012156 -1.203701 -0.257391 2 1 0 1.314653 -2.125449 0.204698 3 1 0 0.837011 -1.269671 -1.313959 4 6 0 1.013822 1.204115 -0.257242 5 1 0 1.317153 2.125382 0.205273 6 1 0 0.840618 1.270572 -1.314119 7 6 0 -1.012239 -1.203649 0.257396 8 1 0 -1.314729 -2.125384 -0.204716 9 1 0 -0.837057 -1.269633 1.313950 10 6 0 -1.013739 1.204168 0.257236 11 1 0 -1.317076 2.125446 -0.205255 12 1 0 -0.840572 1.270611 1.314128 13 6 0 -1.417652 -0.000423 -0.289392 14 1 0 -1.799954 -0.000945 -1.295226 15 6 0 1.417652 -0.000489 0.289392 16 1 0 1.799954 -0.001059 1.295226 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5957223 3.9014549 2.4280805 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 230.5988614196 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\chair_ts (2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.000001 -0.006558 -0.000036 Ang= 0.75 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.618536046 A.U. after 12 cycles NFock= 12 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 -0.002090586 0.006362785 0.001243752 2 1 -0.000426028 -0.000515637 -0.000289154 3 1 -0.000270730 -0.001024928 -0.000509213 4 6 0.001064086 0.006158266 0.001577660 5 1 0.000418286 -0.000445133 -0.000218540 6 1 0.000315534 -0.000787892 -0.000449827 7 6 -0.001735608 -0.006482558 -0.001254761 8 1 -0.000455294 0.000495338 0.000290589 9 1 -0.000328968 0.001011106 0.000513930 10 6 0.001402521 -0.006076716 -0.001567918 11 1 0.000392031 0.000463457 0.000217065 12 1 0.000269985 0.000801330 0.000445117 13 6 0.000624003 0.002924709 -0.000549422 14 1 0.000027687 -0.000099646 0.000083740 15 6 0.000766988 -0.002885624 0.000550659 16 1 0.000026092 0.000101143 -0.000083677 ------------------------------------------------------------------- Cartesian Forces: Max 0.006482558 RMS 0.002045969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003722762 RMS 0.000821436 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 --- -0.04980 0.00816 0.01445 0.01862 0.02387 Eigenvalues --- 0.02436 0.03561 0.04606 0.06028 0.06150 Eigenvalues --- 0.06266 0.06329 0.06897 0.07165 0.07307 Eigenvalues --- 0.07841 0.07999 0.08008 0.08430 0.08448 Eigenvalues --- 0.09091 0.09399 0.11326 0.14189 0.14964 Eigenvalues --- 0.15306 0.16921 0.22067 0.36491 0.36491 Eigenvalues --- 0.36700 0.36700 0.36700 0.36704 0.36855 Eigenvalues --- 0.36855 0.36858 0.36859 0.44394 0.47983 Eigenvalues --- 0.48835 0.48984 Eigenvectors required to have negative eigenvalues: R7 R3 A6 A15 A21 1 0.62173 -0.61162 0.11259 0.11259 -0.11049 A12 R4 R11 R14 R8 1 -0.11049 0.09042 0.09041 -0.08976 -0.08975 RFO step: Lambda0=7.420837486D-09 Lambda=-1.60821607D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01993551 RMS(Int)= 0.00036376 Iteration 2 RMS(Cart)= 0.00026281 RMS(Int)= 0.00026179 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00026179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03060 0.00041 0.00000 0.00241 0.00241 2.03300 R2 2.02771 0.00030 0.00000 0.00159 0.00159 2.02930 R3 3.94730 -0.00347 0.00000 -0.14498 -0.14498 3.80232 R4 2.61242 0.00291 0.00000 0.01185 0.01185 2.62427 R5 2.03061 0.00039 0.00000 0.00235 0.00235 2.03296 R6 2.02774 0.00029 0.00000 0.00161 0.00161 2.02935 R7 3.95296 -0.00372 0.00000 -0.14729 -0.14729 3.80567 R8 2.61367 0.00214 0.00000 0.01075 0.01076 2.62443 R9 2.03059 0.00041 0.00000 0.00241 0.00241 2.03300 R10 2.02769 0.00031 0.00000 0.00161 0.00161 2.02930 R11 2.61240 0.00292 0.00000 0.01187 0.01187 2.62427 R12 2.03061 0.00039 0.00000 0.00235 0.00235 2.03296 R13 2.02776 0.00029 0.00000 0.00159 0.00159 2.02935 R14 2.61370 0.00213 0.00000 0.01074 0.01074 2.62444 R15 2.03342 -0.00012 0.00000 -0.00051 -0.00051 2.03290 R16 2.03342 -0.00012 0.00000 -0.00051 -0.00051 2.03290 A1 2.00056 -0.00027 0.00000 -0.01289 -0.01345 1.98710 A2 1.73845 0.00027 0.00000 0.01295 0.01293 1.75138 A3 2.08741 0.00010 0.00000 -0.00646 -0.00687 2.08054 A4 1.65538 0.00065 0.00000 0.02475 0.02482 1.68020 A5 2.08386 -0.00026 0.00000 -0.00901 -0.00982 2.07404 A6 1.75868 -0.00005 0.00000 0.01941 0.01952 1.77820 A7 2.00029 -0.00022 0.00000 -0.01236 -0.01289 1.98740 A8 1.73932 0.00021 0.00000 0.01243 0.01242 1.75174 A9 2.08768 0.00002 0.00000 -0.00699 -0.00739 2.08029 A10 1.65669 0.00042 0.00000 0.02356 0.02361 1.68030 A11 2.08328 -0.00018 0.00000 -0.00843 -0.00922 2.07406 A12 1.75771 0.00011 0.00000 0.01984 0.01995 1.77766 A13 1.73839 0.00027 0.00000 0.01301 0.01298 1.75138 A14 1.65534 0.00065 0.00000 0.02479 0.02487 1.68020 A15 1.75866 -0.00005 0.00000 0.01943 0.01954 1.77820 A16 2.00057 -0.00027 0.00000 -0.01290 -0.01347 1.98710 A17 2.08742 0.00010 0.00000 -0.00647 -0.00688 2.08054 A18 2.08388 -0.00026 0.00000 -0.00903 -0.00984 2.07404 A19 1.73938 0.00021 0.00000 0.01238 0.01236 1.75174 A20 1.65673 0.00042 0.00000 0.02351 0.02357 1.68030 A21 1.75772 0.00011 0.00000 0.01982 0.01994 1.77766 A22 2.00027 -0.00022 0.00000 -0.01234 -0.01287 1.98740 A23 2.08766 0.00002 0.00000 -0.00698 -0.00737 2.08029 A24 2.08326 -0.00017 0.00000 -0.00841 -0.00920 2.07406 A25 2.11306 0.00017 0.00000 -0.00808 -0.00875 2.10431 A26 2.06405 -0.00009 0.00000 -0.00142 -0.00149 2.06256 A27 2.06418 -0.00014 0.00000 -0.00195 -0.00203 2.06216 A28 2.11306 0.00017 0.00000 -0.00808 -0.00875 2.10431 A29 2.06402 -0.00009 0.00000 -0.00139 -0.00146 2.06256 A30 2.06421 -0.00014 0.00000 -0.00198 -0.00205 2.06215 D1 -1.03122 0.00011 0.00000 0.00145 0.00147 -1.02975 D2 0.99344 0.00003 0.00000 -0.00384 -0.00391 0.98953 D3 3.10823 -0.00007 0.00000 -0.00229 -0.00233 3.10589 D4 0.99344 0.00003 0.00000 -0.00384 -0.00391 0.98953 D5 3.01810 -0.00005 0.00000 -0.00913 -0.00930 3.00880 D6 -1.15030 -0.00015 0.00000 -0.00759 -0.00772 -1.15802 D7 3.10822 -0.00007 0.00000 -0.00229 -0.00233 3.10589 D8 -1.15030 -0.00015 0.00000 -0.00758 -0.00771 -1.15802 D9 0.96449 -0.00025 0.00000 -0.00603 -0.00614 0.95835 D10 -3.10809 -0.00022 0.00000 0.00911 0.00918 -3.09891 D11 -0.27871 -0.00046 0.00000 -0.03267 -0.03253 -0.31124 D12 0.54901 0.00077 0.00000 0.07367 0.07343 0.62244 D13 -2.90479 0.00054 0.00000 0.03189 0.03171 -2.87308 D14 -1.22908 0.00011 0.00000 0.03509 0.03505 -1.19404 D15 1.60030 -0.00013 0.00000 -0.00669 -0.00667 1.59363 D16 1.03249 -0.00010 0.00000 -0.00129 -0.00133 1.03116 D17 -0.99236 -0.00001 0.00000 0.00376 0.00383 -0.98853 D18 -3.10668 0.00003 0.00000 0.00184 0.00187 -3.10481 D19 -0.99236 -0.00001 0.00000 0.00376 0.00383 -0.98853 D20 -3.01720 0.00008 0.00000 0.00882 0.00899 -3.00821 D21 1.15166 0.00012 0.00000 0.00689 0.00703 1.15869 D22 -3.10669 0.00003 0.00000 0.00184 0.00188 -3.10481 D23 1.15165 0.00012 0.00000 0.00690 0.00704 1.15869 D24 -0.96267 0.00016 0.00000 0.00497 0.00508 -0.95759 D25 3.10751 0.00018 0.00000 -0.00914 -0.00921 3.09830 D26 0.27816 0.00041 0.00000 0.03254 0.03239 0.31055 D27 -0.55090 -0.00068 0.00000 -0.07216 -0.07192 -0.62282 D28 2.90294 -0.00045 0.00000 -0.03047 -0.03032 2.87261 D29 1.22797 -0.00016 0.00000 -0.03458 -0.03453 1.19344 D30 -1.60138 0.00007 0.00000 0.00710 0.00707 -1.59431 D31 -1.22907 0.00011 0.00000 0.03508 0.03504 -1.19404 D32 1.60030 -0.00013 0.00000 -0.00670 -0.00667 1.59363 D33 -3.10801 -0.00022 0.00000 0.00903 0.00910 -3.09891 D34 -0.27863 -0.00046 0.00000 -0.03275 -0.03261 -0.31124 D35 0.54897 0.00078 0.00000 0.07372 0.07347 0.62244 D36 -2.90484 0.00054 0.00000 0.03194 0.03177 -2.87308 D37 1.22798 -0.00016 0.00000 -0.03459 -0.03454 1.19344 D38 -1.60137 0.00007 0.00000 0.00710 0.00706 -1.59431 D39 3.10758 0.00018 0.00000 -0.00922 -0.00929 3.09830 D40 0.27823 0.00041 0.00000 0.03246 0.03232 0.31055 D41 -0.55094 -0.00068 0.00000 -0.07211 -0.07188 -0.62282 D42 2.90289 -0.00045 0.00000 -0.03042 -0.03027 2.87262 Item Value Threshold Converged? Maximum Force 0.003723 0.000450 NO RMS Force 0.000821 0.000300 NO Maximum Displacement 0.070960 0.001800 NO RMS Displacement 0.019908 0.001200 NO Predicted change in Energy=-8.682005D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.178294 -0.995420 -0.295731 2 1 0 -2.089978 -1.358533 0.145142 3 1 0 -1.253740 -0.797647 -1.348522 4 6 0 1.233013 -0.928609 -0.293534 5 1 0 2.162403 -1.240427 0.149571 6 1 0 1.299478 -0.727239 -1.346275 7 6 0 -1.232850 0.927687 0.293533 8 1 0 -2.162676 1.239071 -0.149016 9 1 0 -1.298990 0.725941 1.346195 10 6 0 1.178405 0.996349 0.295732 11 1 0 2.089630 1.359872 -0.145697 12 1 0 1.254154 0.798970 1.348602 13 6 0 -0.039796 1.418293 -0.220688 14 1 0 -0.051029 1.851309 -1.205393 15 6 0 0.039483 -1.418302 0.220688 16 1 0 0.050785 -1.851316 1.205392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075819 0.000000 3 H 1.073860 1.801365 0.000000 4 C 2.412233 3.379281 2.704458 0.000000 5 H 3.379139 4.254023 3.756378 1.075796 0.000000 6 H 2.704611 3.756497 2.554190 1.073886 1.801543 7 C 2.012101 2.446118 2.381923 3.141809 4.031028 8 H 2.446116 2.615217 2.532429 4.031182 4.994334 9 H 2.381926 2.532434 3.095944 3.440536 4.156893 10 C 3.141816 4.031188 3.440542 2.013872 2.448016 11 H 4.031034 4.994340 4.156898 2.448018 2.618021 12 H 3.440999 4.157687 4.014125 2.383608 2.534114 13 C 2.669797 3.470999 2.766958 2.670824 3.472113 14 H 3.194069 4.035386 2.912725 3.195026 4.036588 15 C 1.388704 2.131638 2.126043 1.388790 2.131545 16 H 2.120510 2.439228 3.055238 2.120338 2.438621 6 7 8 9 10 6 H 0.000000 7 C 3.440994 0.000000 8 H 4.157681 1.075819 0.000000 9 H 4.014121 1.073859 1.801364 0.000000 10 C 2.383611 2.412233 3.379281 2.704456 0.000000 11 H 2.534119 3.379139 4.254023 3.756376 1.075797 12 H 3.097375 2.704612 3.756498 2.554190 1.073886 13 C 2.768377 1.388702 2.131636 2.126039 1.388791 14 H 2.914211 2.120508 2.439225 3.055235 2.120340 15 C 2.126153 2.669794 3.470996 2.766958 2.670827 16 H 3.055125 3.194067 4.035384 2.912726 3.195028 11 12 13 14 15 11 H 0.000000 12 H 1.801544 0.000000 13 C 2.131547 2.126156 0.000000 14 H 2.438624 3.055129 1.075766 0.000000 15 C 3.472116 2.768377 2.871823 3.568228 0.000000 16 H 4.036590 2.914211 3.568228 4.419466 1.075766 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 0.972714 -1.206019 -0.256961 2 1 0 1.292657 -2.127129 0.197549 3 1 0 0.814035 -1.276847 -1.316669 4 6 0 0.973573 1.206214 -0.256927 5 1 0 1.293868 2.126893 0.198153 6 1 0 0.815283 1.277343 -1.316699 7 6 0 -0.972648 -1.206068 0.256962 8 1 0 -1.292543 -2.127195 -0.197546 9 1 0 -0.813969 -1.276884 1.316670 10 6 0 -0.973639 1.206165 0.256927 11 1 0 -1.293983 2.126827 -0.198156 12 1 0 -0.815348 1.277306 1.316698 13 6 0 -1.409185 -0.000190 -0.275755 14 1 0 -1.803684 -0.000167 -1.276575 15 6 0 1.409185 -0.000115 0.275755 16 1 0 1.803684 -0.000069 1.276575 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5924210 4.0587325 2.4803937 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 232.0639915161 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\chair_ts (2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000001 -0.004381 -0.000026 Ang= 0.50 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619283923 A.U. after 12 cycles NFock= 12 Conv=0.23D-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 -0.000171672 0.000491066 -0.000585645 2 1 0.000139754 -0.000552658 -0.000020136 3 1 -0.000168524 -0.000473746 -0.000404404 4 6 -0.000168020 0.000207305 -0.000499962 5 1 -0.000080011 -0.000502870 -0.000018135 6 1 0.000203764 -0.000369177 -0.000349896 7 6 -0.000146035 -0.000499697 0.000585968 8 1 0.000108188 0.000559694 0.000020279 9 1 -0.000195821 0.000463033 0.000404442 10 6 -0.000158110 -0.000216770 0.000499051 11 1 -0.000108421 0.000497493 0.000018040 12 1 0.000181819 0.000380492 0.000349881 13 6 0.000265173 0.001597645 -0.000681417 14 1 -0.000025841 -0.000019189 -0.000139588 15 6 0.000351221 -0.001580317 0.000681986 16 1 -0.000027464 0.000017696 0.000139536 ------------------------------------------------------------------- Cartesian Forces: Max 0.001597645 RMS 0.000471861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001477266 RMS 0.000329095 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 --- -0.04948 0.00832 0.01434 0.01979 0.02399 Eigenvalues --- 0.02479 0.03551 0.04525 0.06022 0.06160 Eigenvalues --- 0.06217 0.06404 0.07043 0.07094 0.07286 Eigenvalues --- 0.07743 0.08007 0.08016 0.08450 0.08550 Eigenvalues --- 0.09243 0.09589 0.11506 0.14514 0.14757 Eigenvalues --- 0.15117 0.16980 0.22075 0.36491 0.36492 Eigenvalues --- 0.36700 0.36700 0.36700 0.36703 0.36855 Eigenvalues --- 0.36856 0.36858 0.36862 0.44331 0.47910 Eigenvalues --- 0.48835 0.48976 Eigenvectors required to have negative eigenvalues: R7 R3 A6 A15 A21 1 -0.62033 0.61575 -0.11239 -0.11239 0.10937 A12 R4 R11 R14 R8 1 0.10937 -0.09067 -0.09067 0.08974 0.08973 RFO step: Lambda0=2.536454896D-07 Lambda=-8.42775178D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00500321 RMS(Int)= 0.00000472 Iteration 2 RMS(Cart)= 0.00000386 RMS(Int)= 0.00000300 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03300 0.00006 0.00000 0.00007 0.00007 2.03308 R2 2.02930 0.00032 0.00000 0.00079 0.00079 2.03009 R3 3.80232 0.00148 0.00000 0.01788 0.01788 3.82020 R4 2.62427 0.00063 0.00000 0.00062 0.00062 2.62489 R5 2.03296 0.00007 0.00000 0.00010 0.00010 2.03306 R6 2.02935 0.00029 0.00000 0.00072 0.00072 2.03007 R7 3.80567 0.00147 0.00000 0.01418 0.01418 3.81985 R8 2.62443 0.00033 0.00000 0.00047 0.00047 2.62491 R9 2.03300 0.00006 0.00000 0.00007 0.00007 2.03308 R10 2.02930 0.00032 0.00000 0.00079 0.00079 2.03009 R11 2.62427 0.00063 0.00000 0.00062 0.00062 2.62489 R12 2.03296 0.00007 0.00000 0.00010 0.00010 2.03306 R13 2.02935 0.00029 0.00000 0.00072 0.00072 2.03007 R14 2.62444 0.00032 0.00000 0.00047 0.00047 2.62491 R15 2.03290 0.00012 0.00000 0.00032 0.00032 2.03323 R16 2.03290 0.00012 0.00000 0.00032 0.00032 2.03323 A1 1.98710 -0.00004 0.00000 -0.00069 -0.00070 1.98640 A2 1.75138 0.00031 0.00000 0.00317 0.00317 1.75455 A3 2.08054 -0.00038 0.00000 -0.00354 -0.00354 2.07700 A4 1.68020 0.00027 0.00000 0.00305 0.00305 1.68325 A5 2.07404 0.00006 0.00000 0.00080 0.00079 2.07483 A6 1.77820 0.00008 0.00000 0.00021 0.00021 1.77841 A7 1.98740 -0.00004 0.00000 -0.00088 -0.00089 1.98651 A8 1.75174 0.00027 0.00000 0.00260 0.00261 1.75435 A9 2.08029 -0.00037 0.00000 -0.00335 -0.00336 2.07693 A10 1.68030 0.00018 0.00000 0.00275 0.00275 1.68305 A11 2.07406 0.00010 0.00000 0.00090 0.00089 2.07495 A12 1.77766 0.00013 0.00000 0.00085 0.00085 1.77851 A13 1.75138 0.00031 0.00000 0.00317 0.00318 1.75455 A14 1.68020 0.00027 0.00000 0.00305 0.00305 1.68325 A15 1.77820 0.00008 0.00000 0.00021 0.00021 1.77841 A16 1.98710 -0.00004 0.00000 -0.00069 -0.00070 1.98640 A17 2.08054 -0.00038 0.00000 -0.00353 -0.00354 2.07700 A18 2.07404 0.00006 0.00000 0.00080 0.00079 2.07483 A19 1.75174 0.00027 0.00000 0.00260 0.00261 1.75435 A20 1.68030 0.00018 0.00000 0.00276 0.00275 1.68305 A21 1.77766 0.00013 0.00000 0.00085 0.00085 1.77851 A22 1.98740 -0.00004 0.00000 -0.00088 -0.00089 1.98652 A23 2.08029 -0.00037 0.00000 -0.00335 -0.00336 2.07693 A24 2.07406 0.00010 0.00000 0.00090 0.00089 2.07495 A25 2.10431 -0.00038 0.00000 -0.00162 -0.00162 2.10269 A26 2.06256 0.00014 0.00000 0.00033 0.00033 2.06289 A27 2.06216 0.00019 0.00000 0.00066 0.00066 2.06281 A28 2.10431 -0.00038 0.00000 -0.00162 -0.00162 2.10269 A29 2.06256 0.00014 0.00000 0.00033 0.00033 2.06288 A30 2.06215 0.00019 0.00000 0.00066 0.00066 2.06281 D1 -1.02975 -0.00022 0.00000 -0.00411 -0.00411 -1.03386 D2 0.98953 -0.00012 0.00000 -0.00338 -0.00339 0.98614 D3 3.10589 0.00005 0.00000 -0.00153 -0.00154 3.10436 D4 0.98953 -0.00012 0.00000 -0.00338 -0.00338 0.98614 D5 3.00880 -0.00002 0.00000 -0.00266 -0.00265 3.00615 D6 -1.15802 0.00015 0.00000 -0.00081 -0.00081 -1.15882 D7 3.10589 0.00005 0.00000 -0.00153 -0.00154 3.10436 D8 -1.15802 0.00015 0.00000 -0.00081 -0.00081 -1.15882 D9 0.95835 0.00032 0.00000 0.00104 0.00104 0.95939 D10 -3.09891 -0.00025 0.00000 -0.00196 -0.00195 -3.10087 D11 -0.31124 -0.00035 0.00000 -0.00380 -0.00379 -0.31504 D12 0.62244 0.00042 0.00000 0.00464 0.00464 0.62707 D13 -2.87308 0.00033 0.00000 0.00280 0.00280 -2.87028 D14 -1.19404 0.00002 0.00000 0.00058 0.00058 -1.19346 D15 1.59363 -0.00007 0.00000 -0.00126 -0.00126 1.59237 D16 1.03116 0.00018 0.00000 0.00307 0.00307 1.03423 D17 -0.98853 0.00011 0.00000 0.00273 0.00273 -0.98580 D18 -3.10481 -0.00008 0.00000 0.00071 0.00071 -3.10410 D19 -0.98853 0.00011 0.00000 0.00273 0.00273 -0.98580 D20 -3.00821 0.00004 0.00000 0.00238 0.00238 -3.00583 D21 1.15869 -0.00015 0.00000 0.00036 0.00036 1.15905 D22 -3.10481 -0.00008 0.00000 0.00071 0.00071 -3.10410 D23 1.15869 -0.00015 0.00000 0.00036 0.00036 1.15905 D24 -0.95759 -0.00034 0.00000 -0.00166 -0.00166 -0.95925 D25 3.09830 0.00021 0.00000 0.00233 0.00232 3.10062 D26 0.31055 0.00032 0.00000 0.00423 0.00423 0.31478 D27 -0.62282 -0.00038 0.00000 -0.00415 -0.00415 -0.62697 D28 2.87261 -0.00028 0.00000 -0.00224 -0.00224 2.87037 D29 1.19344 -0.00006 0.00000 -0.00001 -0.00001 1.19343 D30 -1.59431 0.00005 0.00000 0.00189 0.00189 -1.59242 D31 -1.19404 0.00002 0.00000 0.00058 0.00058 -1.19346 D32 1.59363 -0.00007 0.00000 -0.00126 -0.00126 1.59237 D33 -3.09891 -0.00025 0.00000 -0.00195 -0.00195 -3.10087 D34 -0.31124 -0.00035 0.00000 -0.00380 -0.00379 -0.31504 D35 0.62244 0.00042 0.00000 0.00464 0.00464 0.62708 D36 -2.87308 0.00033 0.00000 0.00280 0.00279 -2.87028 D37 1.19344 -0.00006 0.00000 -0.00001 -0.00001 1.19343 D38 -1.59431 0.00005 0.00000 0.00189 0.00189 -1.59242 D39 3.09830 0.00021 0.00000 0.00233 0.00233 3.10062 D40 0.31055 0.00032 0.00000 0.00424 0.00423 0.31478 D41 -0.62282 -0.00038 0.00000 -0.00415 -0.00415 -0.62697 D42 2.87262 -0.00028 0.00000 -0.00225 -0.00224 2.87037 Item Value Threshold Converged? Maximum Force 0.001477 0.000450 NO RMS Force 0.000329 0.000300 NO Maximum Displacement 0.015656 0.001800 NO RMS Displacement 0.005003 0.001200 NO Predicted change in Energy=-4.203803D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.177938 -0.999885 -0.297275 2 1 0 -2.087938 -1.366715 0.144092 3 1 0 -1.254716 -0.805147 -1.350963 4 6 0 1.232727 -0.932101 -0.294982 5 1 0 2.161008 -1.247105 0.148326 6 1 0 1.300535 -0.733172 -1.348488 7 6 0 -1.232750 0.932166 0.295079 8 1 0 -2.161102 1.247356 -0.147963 9 1 0 -1.300393 0.733372 1.348635 10 6 0 1.177919 0.999818 0.297178 11 1 0 2.087858 1.366459 -0.144455 12 1 0 1.254870 0.804955 1.350816 13 6 0 -0.039809 1.423408 -0.219680 14 1 0 -0.051046 1.855726 -1.204878 15 6 0 0.039760 -1.423410 0.219680 16 1 0 0.051015 -1.855727 1.204878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075857 0.000000 3 H 1.074279 1.801335 0.000000 4 C 2.411619 3.377646 2.705288 0.000000 5 H 3.377608 4.250631 3.756376 1.075851 0.000000 6 H 2.705367 3.756451 2.556266 1.074265 1.801386 7 C 2.021561 2.457437 2.393364 3.146783 4.035883 8 H 2.457437 2.631352 2.545881 4.036053 4.999076 9 H 2.393365 2.545882 3.107564 3.448474 4.164652 10 C 3.146784 4.036055 3.448475 2.021378 2.457089 11 H 4.035885 4.999077 4.164653 2.457089 2.630930 12 H 3.448508 4.164936 4.023687 2.393012 2.545196 13 C 2.678378 3.480223 2.778895 2.678328 3.480038 14 H 3.201272 4.043856 2.924108 3.201244 4.043749 15 C 1.389030 2.129795 2.127166 1.389040 2.129758 16 H 2.121145 2.437112 3.056300 2.121110 2.436964 6 7 8 9 10 6 H 0.000000 7 C 3.448507 0.000000 8 H 4.164935 1.075858 0.000000 9 H 4.023686 1.074279 1.801335 0.000000 10 C 2.393013 2.411619 3.377646 2.705288 0.000000 11 H 2.545197 3.377608 4.250631 3.756376 1.075851 12 H 3.107116 2.705367 3.756451 2.556266 1.074265 13 C 2.778771 1.389030 2.129795 2.127166 1.389040 14 H 2.924002 2.121145 2.437114 3.056301 2.121110 15 C 2.127236 2.678377 3.480222 2.778895 2.678329 16 H 3.056323 3.201271 4.043855 2.924107 3.201245 11 12 13 14 15 11 H 0.000000 12 H 1.801387 0.000000 13 C 2.129758 2.127236 0.000000 14 H 2.436963 3.056322 1.075936 0.000000 15 C 3.480039 2.778772 2.881622 3.576359 0.000000 16 H 4.043750 2.924003 3.576359 4.426310 1.075936 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 0.977654 -1.205802 -0.256691 2 1 0 1.300557 -2.125339 0.199002 3 1 0 0.823784 -1.278042 -1.317436 4 6 0 0.977564 1.205817 -0.256596 5 1 0 1.300253 2.125292 0.199354 6 1 0 0.823561 1.278223 -1.317297 7 6 0 -0.977633 -1.205818 0.256691 8 1 0 -1.300521 -2.125360 -0.199002 9 1 0 -0.823762 -1.278056 1.317436 10 6 0 -0.977584 1.205801 0.256596 11 1 0 -1.300290 2.125271 -0.199354 12 1 0 -0.823582 1.278210 1.317297 13 6 0 -1.413870 -0.000026 -0.277321 14 1 0 -1.805971 -0.000020 -1.279267 15 6 0 1.413870 -0.000003 0.277321 16 1 0 1.805971 0.000009 1.279267 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5931122 4.0288666 2.4703098 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 231.7350216307 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\chair_ts (2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000635 0.000009 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) = -231.619320366 A.U. after 10 cycles NFock= 10 Conv=0.54D-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 -0.000237864 0.000049610 -0.000139118 2 1 -0.000098046 -0.000059278 0.000013992 3 1 0.000017702 0.000079776 0.000036381 4 6 0.000231995 0.000089066 -0.000123843 5 1 0.000109110 -0.000068663 -0.000002480 6 1 -0.000022379 0.000051781 0.000024494 7 6 -0.000235241 -0.000062773 0.000138767 8 1 -0.000101144 0.000053703 -0.000014197 9 1 0.000022269 -0.000078686 -0.000036412 10 6 0.000236139 -0.000076060 0.000124187 11 1 0.000105127 0.000074659 0.000002701 12 1 -0.000019340 -0.000052910 -0.000024460 13 6 0.000008973 -0.000315600 -0.000283284 14 1 -0.000003003 -0.000036824 0.000046993 15 6 -0.000009455 0.000315591 0.000283280 16 1 -0.000004844 0.000036607 -0.000046999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315600 RMS 0.000125952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000265611 RMS 0.000089733 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04952 0.00823 0.01437 0.01949 0.02400 Eigenvalues --- 0.02413 0.03556 0.04525 0.06034 0.06157 Eigenvalues --- 0.06177 0.06227 0.07041 0.07111 0.07291 Eigenvalues --- 0.07733 0.07997 0.08005 0.08357 0.08553 Eigenvalues --- 0.09252 0.10470 0.11522 0.14743 0.15104 Eigenvalues --- 0.15469 0.16974 0.22075 0.36491 0.36502 Eigenvalues --- 0.36700 0.36700 0.36700 0.36710 0.36855 Eigenvalues --- 0.36856 0.36858 0.36887 0.44363 0.47917 Eigenvalues --- 0.48835 0.48894 Eigenvectors required to have negative eigenvalues: R7 R3 A6 A15 A21 1 0.62130 -0.61471 0.11349 0.11349 -0.10812 A12 R14 R8 R4 R11 1 -0.10812 -0.09094 -0.09094 0.08945 0.08944 RFO step: Lambda0=2.620127136D-10 Lambda=-4.19883666D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00084049 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00011 0.00000 0.00027 0.00027 2.03335 R2 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03004 R3 3.82020 -0.00026 0.00000 -0.00158 -0.00158 3.81862 R4 2.62489 0.00026 0.00000 0.00052 0.00052 2.62541 R5 2.03306 0.00011 0.00000 0.00028 0.00028 2.03335 R6 2.03007 -0.00002 0.00000 -0.00004 -0.00004 2.03003 R7 3.81985 -0.00023 0.00000 -0.00118 -0.00118 3.81867 R8 2.62491 0.00027 0.00000 0.00047 0.00047 2.62538 R9 2.03308 0.00011 0.00000 0.00027 0.00027 2.03335 R10 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03004 R11 2.62489 0.00026 0.00000 0.00052 0.00052 2.62541 R12 2.03306 0.00011 0.00000 0.00028 0.00028 2.03335 R13 2.03007 -0.00002 0.00000 -0.00004 -0.00004 2.03003 R14 2.62491 0.00027 0.00000 0.00047 0.00047 2.62538 R15 2.03323 -0.00006 0.00000 -0.00014 -0.00014 2.03308 R16 2.03323 -0.00006 0.00000 -0.00014 -0.00014 2.03308 A1 1.98640 0.00000 0.00000 0.00004 0.00004 1.98644 A2 1.75455 0.00001 0.00000 0.00046 0.00046 1.75501 A3 2.07700 0.00006 0.00000 0.00006 0.00006 2.07706 A4 1.68325 0.00001 0.00000 -0.00009 -0.00009 1.68316 A5 2.07483 -0.00002 0.00000 0.00019 0.00019 2.07502 A6 1.77841 -0.00008 0.00000 -0.00085 -0.00085 1.77756 A7 1.98651 -0.00001 0.00000 -0.00004 -0.00004 1.98647 A8 1.75435 0.00003 0.00000 0.00061 0.00061 1.75496 A9 2.07693 0.00006 0.00000 0.00015 0.00015 2.07709 A10 1.68305 0.00003 0.00000 0.00009 0.00009 1.68314 A11 2.07495 -0.00003 0.00000 0.00008 0.00008 2.07503 A12 1.77851 -0.00008 0.00000 -0.00099 -0.00099 1.77751 A13 1.75455 0.00001 0.00000 0.00046 0.00046 1.75501 A14 1.68325 0.00001 0.00000 -0.00009 -0.00009 1.68316 A15 1.77841 -0.00008 0.00000 -0.00085 -0.00085 1.77756 A16 1.98640 0.00000 0.00000 0.00004 0.00004 1.98644 A17 2.07700 0.00006 0.00000 0.00006 0.00006 2.07706 A18 2.07483 -0.00002 0.00000 0.00019 0.00019 2.07502 A19 1.75435 0.00003 0.00000 0.00061 0.00061 1.75496 A20 1.68305 0.00003 0.00000 0.00009 0.00009 1.68314 A21 1.77851 -0.00008 0.00000 -0.00099 -0.00099 1.77751 A22 1.98652 -0.00001 0.00000 -0.00004 -0.00004 1.98647 A23 2.07693 0.00006 0.00000 0.00015 0.00015 2.07709 A24 2.07495 -0.00003 0.00000 0.00008 0.00008 2.07502 A25 2.10269 0.00013 0.00000 0.00094 0.00094 2.10363 A26 2.06289 -0.00005 0.00000 -0.00027 -0.00027 2.06261 A27 2.06281 -0.00004 0.00000 -0.00023 -0.00023 2.06259 A28 2.10269 0.00013 0.00000 0.00094 0.00094 2.10363 A29 2.06288 -0.00005 0.00000 -0.00027 -0.00027 2.06261 A30 2.06281 -0.00004 0.00000 -0.00023 -0.00023 2.06259 D1 -1.03386 0.00000 0.00000 -0.00059 -0.00059 -1.03445 D2 0.98614 0.00000 0.00000 -0.00047 -0.00047 0.98567 D3 3.10436 -0.00004 0.00000 -0.00051 -0.00051 3.10384 D4 0.98614 0.00000 0.00000 -0.00047 -0.00047 0.98567 D5 3.00615 0.00000 0.00000 -0.00035 -0.00035 3.00580 D6 -1.15882 -0.00004 0.00000 -0.00039 -0.00040 -1.15922 D7 3.10436 -0.00004 0.00000 -0.00051 -0.00051 3.10384 D8 -1.15882 -0.00004 0.00000 -0.00039 -0.00039 -1.15922 D9 0.95939 -0.00008 0.00000 -0.00044 -0.00044 0.95895 D10 -3.10087 -0.00008 0.00000 -0.00135 -0.00135 -3.10222 D11 -0.31504 0.00002 0.00000 -0.00002 -0.00002 -0.31505 D12 0.62707 -0.00014 0.00000 -0.00190 -0.00190 0.62518 D13 -2.87028 -0.00004 0.00000 -0.00056 -0.00056 -2.87084 D14 -1.19346 -0.00009 0.00000 -0.00133 -0.00133 -1.19479 D15 1.59237 0.00001 0.00000 0.00000 0.00000 1.59237 D16 1.03423 -0.00001 0.00000 0.00007 0.00007 1.03430 D17 -0.98580 -0.00001 0.00000 -0.00004 -0.00004 -0.98584 D18 -3.10410 0.00004 0.00000 0.00010 0.00010 -3.10400 D19 -0.98580 -0.00001 0.00000 -0.00004 -0.00004 -0.98584 D20 -3.00583 -0.00001 0.00000 -0.00015 -0.00015 -3.00598 D21 1.15905 0.00004 0.00000 -0.00001 -0.00001 1.15905 D22 -3.10410 0.00004 0.00000 0.00010 0.00010 -3.10400 D23 1.15905 0.00004 0.00000 -0.00001 -0.00001 1.15905 D24 -0.95925 0.00009 0.00000 0.00014 0.00014 -0.95911 D25 3.10062 0.00009 0.00000 0.00158 0.00158 3.10220 D26 0.31478 -0.00001 0.00000 0.00025 0.00025 0.31503 D27 -0.62697 0.00012 0.00000 0.00190 0.00190 -0.62507 D28 2.87037 0.00002 0.00000 0.00058 0.00058 2.87095 D29 1.19343 0.00009 0.00000 0.00142 0.00142 1.19485 D30 -1.59242 -0.00001 0.00000 0.00010 0.00010 -1.59232 D31 -1.19346 -0.00009 0.00000 -0.00133 -0.00133 -1.19479 D32 1.59237 0.00001 0.00000 0.00000 0.00000 1.59237 D33 -3.10087 -0.00008 0.00000 -0.00135 -0.00135 -3.10222 D34 -0.31504 0.00002 0.00000 -0.00002 -0.00002 -0.31505 D35 0.62708 -0.00014 0.00000 -0.00190 -0.00190 0.62518 D36 -2.87028 -0.00004 0.00000 -0.00056 -0.00056 -2.87084 D37 1.19343 0.00009 0.00000 0.00142 0.00143 1.19485 D38 -1.59242 -0.00001 0.00000 0.00010 0.00010 -1.59232 D39 3.10062 0.00009 0.00000 0.00158 0.00158 3.10220 D40 0.31478 -0.00001 0.00000 0.00025 0.00025 0.31503 D41 -0.62697 0.00012 0.00000 0.00190 0.00190 -0.62507 D42 2.87037 0.00002 0.00000 0.00058 0.00058 2.87095 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.003249 0.001800 NO RMS Displacement 0.000841 0.001200 YES Predicted change in Energy=-2.100352D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.178499 -0.999450 -0.297318 2 1 0 -2.088371 -1.366928 0.144125 3 1 0 -1.255469 -0.804455 -1.350915 4 6 0 1.233273 -0.931695 -0.295194 5 1 0 2.161583 -1.247495 0.147851 6 1 0 1.300991 -0.732538 -1.348643 7 6 0 -1.233285 0.931702 0.295121 8 1 0 -2.161547 1.247545 -0.147996 9 1 0 -1.301106 0.732639 1.348586 10 6 0 1.178487 0.999443 0.297391 11 1 0 2.088409 1.366880 -0.143979 12 1 0 1.255360 0.804348 1.350972 13 6 0 -0.039724 1.421986 -0.219855 14 1 0 -0.050915 1.854011 -1.205100 15 6 0 0.039764 -1.421985 0.219855 16 1 0 0.051050 -1.854008 1.205100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076002 0.000000 3 H 1.074251 1.801457 0.000000 4 C 2.412724 3.378720 2.706395 0.000000 5 H 3.378734 4.251634 3.757503 1.076001 0.000000 6 H 2.706362 3.757470 2.557472 1.074245 1.801469 7 C 2.020725 2.457167 2.392523 3.147162 4.036795 8 H 2.457167 2.631760 2.545328 4.036776 5.000221 9 H 2.392523 2.545329 3.106775 3.448928 4.165683 10 C 3.147162 4.036776 3.448928 2.020755 2.457147 11 H 4.036796 5.000221 4.165683 2.457147 2.631631 12 H 3.448799 4.165508 4.024015 2.392529 2.545349 13 C 2.676968 3.479580 2.777476 2.676941 3.479525 14 H 3.199649 4.043029 2.922269 3.199567 4.042891 15 C 1.389305 2.130194 2.127508 1.389290 2.130199 16 H 2.121160 2.437220 3.056431 2.121131 2.437208 6 7 8 9 10 6 H 0.000000 7 C 3.448798 0.000000 8 H 4.165508 1.076002 0.000000 9 H 4.024015 1.074251 1.801457 0.000000 10 C 2.392529 2.412724 3.378721 2.706395 0.000000 11 H 2.545349 3.378734 4.251634 3.757503 1.076001 12 H 3.106770 2.706362 3.757470 2.557472 1.074245 13 C 2.777347 1.389305 2.130194 2.127508 1.389290 14 H 2.922070 2.121160 2.437220 3.056431 2.121131 15 C 2.127491 2.676968 3.479580 2.777476 2.676941 16 H 3.056411 3.199649 4.043029 2.922269 3.199567 11 12 13 14 15 11 H 0.000000 12 H 1.801469 0.000000 13 C 2.130199 2.127491 0.000000 14 H 2.437208 3.056411 1.075862 0.000000 15 C 3.479525 2.777347 2.878860 3.573636 0.000000 16 H 4.042891 2.922070 3.573636 4.423671 1.075862 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 0.977223 -1.206369 -0.256652 2 1 0 1.300720 -2.125799 0.199175 3 1 0 0.823194 -1.278793 -1.317333 4 6 0 0.977217 1.206355 -0.256726 5 1 0 1.300674 2.125834 0.199027 6 1 0 0.823090 1.278679 -1.317394 7 6 0 -0.977221 -1.206371 0.256652 8 1 0 -1.300717 -2.125801 -0.199175 9 1 0 -0.823192 -1.278794 1.317333 10 6 0 -0.977219 1.206354 0.256726 11 1 0 -1.300678 2.125832 -0.199027 12 1 0 -0.823092 1.278678 1.317394 13 6 0 -1.412412 0.000017 -0.277582 14 1 0 -1.804116 0.000065 -1.279603 15 6 0 1.412412 0.000019 0.277582 16 1 0 1.804116 0.000067 1.279603 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895684 4.0334715 2.4711620 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 231.7448931341 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\chair_ts (2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000055 0.000004 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) = -231.619322322 A.U. after 10 cycles NFock= 10 Conv=0.25D-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 0.000048973 0.000040755 0.000012530 2 1 0.000015474 -0.000017874 -0.000005084 3 1 0.000025701 0.000007809 0.000007862 4 6 -0.000054983 0.000027426 0.000014156 5 1 -0.000014990 -0.000021002 -0.000006078 6 1 -0.000023008 0.000006173 0.000004619 7 6 0.000051066 -0.000037986 -0.000012395 8 1 0.000014462 0.000018733 0.000005106 9 1 0.000026128 -0.000006355 -0.000007826 10 6 -0.000053474 -0.000030437 -0.000014297 11 1 -0.000016130 0.000020110 0.000006053 12 1 -0.000022601 -0.000007449 -0.000004649 13 6 0.000003237 0.000022911 -0.000016082 14 1 -0.000001973 -0.000004363 -0.000000457 15 6 0.000004305 -0.000022699 0.000016087 16 1 -0.000002187 0.000004248 0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054983 RMS 0.000022050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074469 RMS 0.000021114 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 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04952 0.00775 0.01171 0.02183 0.02400 Eigenvalues --- 0.02499 0.03555 0.04527 0.05121 0.06036 Eigenvalues --- 0.06166 0.06229 0.07046 0.07104 0.07315 Eigenvalues --- 0.07737 0.07992 0.08000 0.08346 0.08546 Eigenvalues --- 0.09248 0.10252 0.11516 0.14752 0.15111 Eigenvalues --- 0.16449 0.16975 0.22075 0.36491 0.36500 Eigenvalues --- 0.36700 0.36700 0.36700 0.36760 0.36855 Eigenvalues --- 0.36856 0.36858 0.36880 0.44354 0.47915 Eigenvalues --- 0.48835 0.49810 Eigenvectors required to have negative eigenvalues: R7 R3 A6 A15 A21 1 0.62280 -0.61361 0.11181 0.11181 -0.11010 A12 R14 R8 R4 R11 1 -0.11010 -0.09105 -0.09105 0.08944 0.08943 RFO step: Lambda0=1.644921775D-09 Lambda=-3.39417597D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039756 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R2 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R3 3.81862 -0.00002 0.00000 -0.00027 -0.00027 3.81834 R4 2.62541 -0.00007 0.00000 -0.00018 -0.00018 2.62523 R5 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R6 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R7 3.81867 -0.00001 0.00000 -0.00048 -0.00048 3.81819 R8 2.62538 -0.00007 0.00000 -0.00016 -0.00016 2.62522 R9 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R10 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R11 2.62541 -0.00007 0.00000 -0.00018 -0.00018 2.62523 R12 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R13 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R14 2.62538 -0.00007 0.00000 -0.00016 -0.00016 2.62522 R15 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R16 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 A1 1.98644 0.00001 0.00000 0.00015 0.00015 1.98659 A2 1.75501 0.00002 0.00000 0.00028 0.00028 1.75529 A3 2.07706 -0.00003 0.00000 -0.00011 -0.00011 2.07694 A4 1.68316 -0.00001 0.00000 -0.00012 -0.00012 1.68304 A5 2.07502 0.00001 0.00000 -0.00012 -0.00012 2.07491 A6 1.77756 0.00001 0.00000 0.00000 0.00000 1.77756 A7 1.98647 0.00001 0.00000 0.00011 0.00011 1.98658 A8 1.75496 0.00002 0.00000 0.00031 0.00031 1.75527 A9 2.07709 -0.00003 0.00000 -0.00008 -0.00008 2.07701 A10 1.68314 -0.00001 0.00000 -0.00005 -0.00005 1.68310 A11 2.07503 0.00001 0.00000 -0.00017 -0.00017 2.07486 A12 1.77751 0.00001 0.00000 -0.00002 -0.00002 1.77749 A13 1.75501 0.00002 0.00000 0.00028 0.00028 1.75529 A14 1.68316 -0.00001 0.00000 -0.00012 -0.00012 1.68304 A15 1.77756 0.00001 0.00000 0.00000 0.00000 1.77756 A16 1.98644 0.00001 0.00000 0.00015 0.00015 1.98659 A17 2.07706 -0.00003 0.00000 -0.00011 -0.00011 2.07694 A18 2.07502 0.00001 0.00000 -0.00012 -0.00012 2.07491 A19 1.75496 0.00002 0.00000 0.00031 0.00031 1.75527 A20 1.68314 -0.00001 0.00000 -0.00005 -0.00005 1.68310 A21 1.77751 0.00001 0.00000 -0.00002 -0.00002 1.77749 A22 1.98647 0.00001 0.00000 0.00011 0.00011 1.98658 A23 2.07709 -0.00003 0.00000 -0.00008 -0.00008 2.07701 A24 2.07502 0.00001 0.00000 -0.00017 -0.00017 2.07486 A25 2.10363 -0.00004 0.00000 -0.00050 -0.00050 2.10313 A26 2.06261 0.00001 0.00000 0.00025 0.00025 2.06286 A27 2.06259 0.00002 0.00000 0.00028 0.00028 2.06286 A28 2.10363 -0.00004 0.00000 -0.00050 -0.00050 2.10313 A29 2.06261 0.00001 0.00000 0.00025 0.00025 2.06286 A30 2.06259 0.00002 0.00000 0.00028 0.00028 2.06286 D1 -1.03445 -0.00001 0.00000 0.00039 0.00039 -1.03407 D2 0.98567 0.00001 0.00000 0.00057 0.00057 0.98624 D3 3.10384 0.00001 0.00000 0.00040 0.00040 3.10425 D4 0.98567 0.00001 0.00000 0.00057 0.00057 0.98624 D5 3.00580 0.00002 0.00000 0.00075 0.00075 3.00654 D6 -1.15922 0.00002 0.00000 0.00059 0.00059 -1.15863 D7 3.10384 0.00001 0.00000 0.00040 0.00040 3.10425 D8 -1.15922 0.00002 0.00000 0.00059 0.00059 -1.15863 D9 0.95895 0.00003 0.00000 0.00042 0.00042 0.95938 D10 -3.10222 -0.00001 0.00000 -0.00047 -0.00047 -3.10269 D11 -0.31505 -0.00001 0.00000 -0.00031 -0.00031 -0.31537 D12 0.62518 0.00000 0.00000 -0.00037 -0.00037 0.62481 D13 -2.87084 0.00000 0.00000 -0.00021 -0.00021 -2.87106 D14 -1.19479 0.00001 0.00000 -0.00018 -0.00018 -1.19497 D15 1.59237 0.00001 0.00000 -0.00003 -0.00003 1.59235 D16 1.03430 0.00001 0.00000 -0.00074 -0.00074 1.03356 D17 -0.98584 -0.00001 0.00000 -0.00091 -0.00091 -0.98675 D18 -3.10400 -0.00001 0.00000 -0.00072 -0.00072 -3.10471 D19 -0.98584 -0.00001 0.00000 -0.00091 -0.00091 -0.98675 D20 -3.00598 -0.00002 0.00000 -0.00108 -0.00108 -3.00707 D21 1.15905 -0.00002 0.00000 -0.00089 -0.00089 1.15816 D22 -3.10400 -0.00001 0.00000 -0.00072 -0.00072 -3.10471 D23 1.15905 -0.00002 0.00000 -0.00089 -0.00089 1.15816 D24 -0.95911 -0.00003 0.00000 -0.00069 -0.00069 -0.95980 D25 3.10220 0.00001 0.00000 0.00065 0.00065 3.10285 D26 0.31503 0.00001 0.00000 0.00050 0.00050 0.31552 D27 -0.62507 0.00000 0.00000 0.00045 0.00045 -0.62462 D28 2.87095 0.00000 0.00000 0.00030 0.00030 2.87124 D29 1.19485 -0.00001 0.00000 0.00032 0.00032 1.19517 D30 -1.59232 -0.00001 0.00000 0.00017 0.00017 -1.59215 D31 -1.19479 0.00001 0.00000 -0.00018 -0.00018 -1.19497 D32 1.59237 0.00001 0.00000 -0.00002 -0.00002 1.59235 D33 -3.10222 -0.00001 0.00000 -0.00047 -0.00047 -3.10269 D34 -0.31505 -0.00001 0.00000 -0.00031 -0.00031 -0.31537 D35 0.62518 0.00000 0.00000 -0.00037 -0.00037 0.62481 D36 -2.87084 0.00000 0.00000 -0.00021 -0.00021 -2.87106 D37 1.19485 -0.00001 0.00000 0.00032 0.00032 1.19517 D38 -1.59232 -0.00001 0.00000 0.00017 0.00017 -1.59215 D39 3.10220 0.00001 0.00000 0.00065 0.00065 3.10285 D40 0.31503 0.00001 0.00000 0.00050 0.00050 0.31553 D41 -0.62507 0.00000 0.00000 0.00045 0.00045 -0.62462 D42 2.87095 0.00000 0.00000 0.00030 0.00030 2.87124 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001576 0.001800 YES RMS Displacement 0.000398 0.001200 YES Predicted change in Energy=-1.688897D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,7) 2.0207 -DE/DX = 0.0 ! ! R4 R(1,15) 1.3893 -DE/DX = -0.0001 ! ! R5 R(4,5) 1.076 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0742 -DE/DX = 0.0 ! ! R7 R(4,10) 2.0208 -DE/DX = 0.0 ! ! R8 R(4,15) 1.3893 -DE/DX = -0.0001 ! ! R9 R(7,8) 1.076 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0743 -DE/DX = 0.0 ! ! R11 R(7,13) 1.3893 -DE/DX = -0.0001 ! ! R12 R(10,11) 1.076 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0742 -DE/DX = 0.0 ! ! R14 R(10,13) 1.3893 -DE/DX = -0.0001 ! ! R15 R(13,14) 1.0759 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0759 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8146 -DE/DX = 0.0 ! ! A2 A(2,1,7) 100.5548 -DE/DX = 0.0 ! ! A3 A(2,1,15) 119.0066 -DE/DX = 0.0 ! ! A4 A(3,1,7) 96.4382 -DE/DX = 0.0 ! ! A5 A(3,1,15) 118.8901 -DE/DX = 0.0 ! ! A6 A(7,1,15) 101.8465 -DE/DX = 0.0 ! ! A7 A(5,4,6) 113.8164 -DE/DX = 0.0 ! ! A8 A(5,4,10) 100.5517 -DE/DX = 0.0 ! ! A9 A(5,4,15) 119.0084 -DE/DX = 0.0 ! ! A10 A(6,4,10) 96.4371 -DE/DX = 0.0 ! ! A11 A(6,4,15) 118.8902 -DE/DX = 0.0 ! ! A12 A(10,4,15) 101.8441 -DE/DX = 0.0 ! ! A13 A(1,7,8) 100.5548 -DE/DX = 0.0 ! ! A14 A(1,7,9) 96.4382 -DE/DX = 0.0 ! ! A15 A(1,7,13) 101.8465 -DE/DX = 0.0 ! ! A16 A(8,7,9) 113.8146 -DE/DX = 0.0 ! ! A17 A(8,7,13) 119.0066 -DE/DX = 0.0 ! ! A18 A(9,7,13) 118.8901 -DE/DX = 0.0 ! ! A19 A(4,10,11) 100.5517 -DE/DX = 0.0 ! ! A20 A(4,10,12) 96.437 -DE/DX = 0.0 ! ! A21 A(4,10,13) 101.8441 -DE/DX = 0.0 ! ! A22 A(11,10,12) 113.8164 -DE/DX = 0.0 ! ! A23 A(11,10,13) 119.0084 -DE/DX = 0.0 ! ! A24 A(12,10,13) 118.8902 -DE/DX = 0.0 ! ! A25 A(7,13,10) 120.5293 -DE/DX = 0.0 ! ! A26 A(7,13,14) 118.1789 -DE/DX = 0.0 ! ! A27 A(10,13,14) 118.1775 -DE/DX = 0.0 ! ! A28 A(1,15,4) 120.5293 -DE/DX = 0.0 ! ! A29 A(1,15,16) 118.1789 -DE/DX = 0.0 ! ! A30 A(4,15,16) 118.1775 -DE/DX = 0.0 ! ! D1 D(2,1,7,8) -59.2697 -DE/DX = 0.0 ! ! D2 D(2,1,7,9) 56.4749 -DE/DX = 0.0 ! ! D3 D(2,1,7,13) 177.8371 -DE/DX = 0.0 ! ! D4 D(3,1,7,8) 56.4749 -DE/DX = 0.0 ! ! D5 D(3,1,7,9) 172.2194 -DE/DX = 0.0 ! ! D6 D(3,1,7,13) -66.4183 -DE/DX = 0.0 ! ! D7 D(15,1,7,8) 177.8371 -DE/DX = 0.0 ! ! D8 D(15,1,7,9) -66.4183 -DE/DX = 0.0 ! ! D9 D(15,1,7,13) 54.944 -DE/DX = 0.0 ! ! D10 D(2,1,15,4) -177.744 -DE/DX = 0.0 ! ! D11 D(2,1,15,16) -18.0512 -DE/DX = 0.0 ! ! D12 D(3,1,15,4) 35.8199 -DE/DX = 0.0 ! ! D13 D(3,1,15,16) -164.4872 -DE/DX = 0.0 ! ! D14 D(7,1,15,4) -68.4566 -DE/DX = 0.0 ! ! D15 D(7,1,15,16) 91.2363 -DE/DX = 0.0 ! ! D16 D(5,4,10,11) 59.2608 -DE/DX = 0.0 ! ! D17 D(5,4,10,12) -56.4847 -DE/DX = 0.0 ! ! D18 D(5,4,10,13) -177.8461 -DE/DX = 0.0 ! ! D19 D(6,4,10,11) -56.4847 -DE/DX = 0.0 ! ! D20 D(6,4,10,12) -172.2302 -DE/DX = 0.0 ! ! D21 D(6,4,10,13) 66.4084 -DE/DX = 0.0 ! ! D22 D(15,4,10,11) -177.846 -DE/DX = 0.0 ! ! D23 D(15,4,10,12) 66.4084 -DE/DX = 0.0 ! ! D24 D(15,4,10,13) -54.9529 -DE/DX = 0.0 ! ! D25 D(5,4,15,1) 177.7429 -DE/DX = 0.0 ! ! D26 D(5,4,15,16) 18.0498 -DE/DX = 0.0 ! ! D27 D(6,4,15,1) -35.8137 -DE/DX = 0.0 ! ! D28 D(6,4,15,16) 164.4932 -DE/DX = 0.0 ! ! D29 D(10,4,15,1) 68.46 -DE/DX = 0.0 ! ! D30 D(10,4,15,16) -91.2331 -DE/DX = 0.0 ! ! D31 D(1,7,13,10) -68.4566 -DE/DX = 0.0 ! ! D32 D(1,7,13,14) 91.2363 -DE/DX = 0.0 ! ! D33 D(8,7,13,10) -177.744 -DE/DX = 0.0 ! ! D34 D(8,7,13,14) -18.0512 -DE/DX = 0.0 ! ! D35 D(9,7,13,10) 35.8199 -DE/DX = 0.0 ! ! D36 D(9,7,13,14) -164.4872 -DE/DX = 0.0 ! ! D37 D(4,10,13,7) 68.46 -DE/DX = 0.0 ! ! D38 D(4,10,13,14) -91.2331 -DE/DX = 0.0 ! ! D39 D(11,10,13,7) 177.7429 -DE/DX = 0.0 ! ! D40 D(11,10,13,14) 18.0498 -DE/DX = 0.0 ! ! D41 D(12,10,13,7) -35.8137 -DE/DX = 0.0 ! ! D42 D(12,10,13,14) 164.4932 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.178499 -0.999450 -0.297318 2 1 0 -2.088371 -1.366928 0.144125 3 1 0 -1.255469 -0.804455 -1.350915 4 6 0 1.233273 -0.931695 -0.295194 5 1 0 2.161583 -1.247495 0.147851 6 1 0 1.300991 -0.732538 -1.348643 7 6 0 -1.233285 0.931702 0.295121 8 1 0 -2.161547 1.247545 -0.147996 9 1 0 -1.301106 0.732639 1.348586 10 6 0 1.178487 0.999443 0.297391 11 1 0 2.088409 1.366880 -0.143979 12 1 0 1.255360 0.804348 1.350972 13 6 0 -0.039724 1.421986 -0.219855 14 1 0 -0.050915 1.854011 -1.205100 15 6 0 0.039764 -1.421985 0.219855 16 1 0 0.051050 -1.854008 1.205100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076002 0.000000 3 H 1.074251 1.801457 0.000000 4 C 2.412724 3.378720 2.706395 0.000000 5 H 3.378734 4.251634 3.757503 1.076001 0.000000 6 H 2.706362 3.757470 2.557472 1.074245 1.801469 7 C 2.020725 2.457167 2.392523 3.147162 4.036795 8 H 2.457167 2.631760 2.545328 4.036776 5.000221 9 H 2.392523 2.545329 3.106775 3.448928 4.165683 10 C 3.147162 4.036776 3.448928 2.020755 2.457147 11 H 4.036796 5.000221 4.165683 2.457147 2.631631 12 H 3.448799 4.165508 4.024015 2.392529 2.545349 13 C 2.676968 3.479580 2.777476 2.676941 3.479525 14 H 3.199649 4.043029 2.922269 3.199567 4.042891 15 C 1.389305 2.130194 2.127508 1.389290 2.130199 16 H 2.121160 2.437220 3.056431 2.121131 2.437208 6 7 8 9 10 6 H 0.000000 7 C 3.448798 0.000000 8 H 4.165508 1.076002 0.000000 9 H 4.024015 1.074251 1.801457 0.000000 10 C 2.392529 2.412724 3.378721 2.706395 0.000000 11 H 2.545349 3.378734 4.251634 3.757503 1.076001 12 H 3.106770 2.706362 3.757470 2.557472 1.074245 13 C 2.777347 1.389305 2.130194 2.127508 1.389290 14 H 2.922070 2.121160 2.437220 3.056431 2.121131 15 C 2.127491 2.676968 3.479580 2.777476 2.676941 16 H 3.056411 3.199649 4.043029 2.922269 3.199567 11 12 13 14 15 11 H 0.000000 12 H 1.801469 0.000000 13 C 2.130199 2.127491 0.000000 14 H 2.437208 3.056411 1.075862 0.000000 15 C 3.479525 2.777347 2.878860 3.573636 0.000000 16 H 4.042891 2.922070 3.573636 4.423671 1.075862 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 0.977223 -1.206369 -0.256652 2 1 0 1.300720 -2.125799 0.199175 3 1 0 0.823194 -1.278793 -1.317333 4 6 0 0.977217 1.206355 -0.256726 5 1 0 1.300674 2.125834 0.199027 6 1 0 0.823090 1.278679 -1.317394 7 6 0 -0.977221 -1.206371 0.256652 8 1 0 -1.300717 -2.125801 -0.199175 9 1 0 -0.823192 -1.278794 1.317333 10 6 0 -0.977219 1.206354 0.256726 11 1 0 -1.300678 2.125832 -0.199027 12 1 0 -0.823092 1.278678 1.317394 13 6 0 -1.412412 0.000017 -0.277582 14 1 0 -1.804116 0.000065 -1.279603 15 6 0 1.412412 0.000019 0.277582 16 1 0 1.804116 0.000067 1.279603 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895684 4.0334715 2.4711620 ********************************************************************** 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 -11.16994 -11.16973 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65465 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33705 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20666 0.27998 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93608 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12137 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31539 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48825 1.61273 1.62753 1.67664 Alpha virt. eigenvalues -- 1.77720 1.95816 2.00059 2.28256 2.30775 Alpha virt. eigenvalues -- 2.75351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372915 0.387630 0.397061 -0.112720 0.003382 0.000558 2 H 0.387630 0.471787 -0.024086 0.003382 -0.000062 -0.000042 3 H 0.397061 -0.024086 0.474376 0.000558 -0.000042 0.001850 4 C -0.112720 0.003382 0.000558 5.372939 0.387631 0.397063 5 H 0.003382 -0.000062 -0.000042 0.387631 0.471777 -0.024084 6 H 0.000558 -0.000042 0.001850 0.397063 -0.024084 0.474370 7 C 0.093361 -0.010549 -0.020978 -0.018448 0.000187 0.000460 8 H -0.010549 -0.000291 -0.000563 0.000187 0.000000 -0.000011 9 H -0.020978 -0.000563 0.000957 0.000460 -0.000011 -0.000005 10 C -0.018448 0.000187 0.000460 0.093317 -0.010548 -0.020977 11 H 0.000187 0.000000 -0.000011 -0.010548 -0.000291 -0.000563 12 H 0.000460 -0.000011 -0.000005 -0.020977 -0.000563 0.000957 13 C -0.055772 0.001084 -0.006375 -0.055774 0.001084 -0.006377 14 H 0.000219 -0.000016 0.000397 0.000218 -0.000016 0.000397 15 C 0.438472 -0.044486 -0.049697 0.438495 -0.044485 -0.049699 16 H -0.042396 -0.002380 0.002274 -0.042400 -0.002379 0.002274 7 8 9 10 11 12 1 C 0.093361 -0.010549 -0.020978 -0.018448 0.000187 0.000460 2 H -0.010549 -0.000291 -0.000563 0.000187 0.000000 -0.000011 3 H -0.020978 -0.000563 0.000957 0.000460 -0.000011 -0.000005 4 C -0.018448 0.000187 0.000460 0.093317 -0.010548 -0.020977 5 H 0.000187 0.000000 -0.000011 -0.010548 -0.000291 -0.000563 6 H 0.000460 -0.000011 -0.000005 -0.020977 -0.000563 0.000957 7 C 5.372915 0.387630 0.397061 -0.112720 0.003382 0.000558 8 H 0.387630 0.471787 -0.024086 0.003382 -0.000062 -0.000042 9 H 0.397061 -0.024086 0.474376 0.000558 -0.000042 0.001850 10 C -0.112720 0.003382 0.000558 5.372939 0.387631 0.397063 11 H 0.003382 -0.000062 -0.000042 0.387631 0.471777 -0.024084 12 H 0.000558 -0.000042 0.001850 0.397063 -0.024084 0.474370 13 C 0.438472 -0.044486 -0.049697 0.438495 -0.044485 -0.049699 14 H -0.042396 -0.002380 0.002274 -0.042400 -0.002379 0.002274 15 C -0.055772 0.001084 -0.006375 -0.055774 0.001084 -0.006377 16 H 0.000219 -0.000016 0.000397 0.000218 -0.000016 0.000397 13 14 15 16 1 C -0.055772 0.000219 0.438472 -0.042396 2 H 0.001084 -0.000016 -0.044486 -0.002380 3 H -0.006375 0.000397 -0.049697 0.002274 4 C -0.055774 0.000218 0.438495 -0.042400 5 H 0.001084 -0.000016 -0.044485 -0.002379 6 H -0.006377 0.000397 -0.049699 0.002274 7 C 0.438472 -0.042396 -0.055772 0.000219 8 H -0.044486 -0.002380 0.001084 -0.000016 9 H -0.049697 0.002274 -0.006375 0.000397 10 C 0.438495 -0.042400 -0.055774 0.000218 11 H -0.044485 -0.002379 0.001084 -0.000016 12 H -0.049699 0.002274 -0.006377 0.000397 13 C 5.303579 0.407692 -0.052703 0.000010 14 H 0.407692 0.468775 0.000010 0.000004 15 C -0.052703 0.000010 5.303579 0.407692 16 H 0.000010 0.000004 0.407692 0.468775 Mulliken charges: 1 1 C -0.433383 2 H 0.218416 3 H 0.223824 4 C -0.433383 5 H 0.218421 6 H 0.223827 7 C -0.433383 8 H 0.218416 9 H 0.223824 10 C -0.433383 11 H 0.218421 12 H 0.223827 13 C -0.225049 14 H 0.207327 15 C -0.225049 16 H 0.207327 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008857 4 C 0.008865 7 C 0.008857 10 C 0.008865 13 C -0.017722 15 C -0.017722 Electronic spatial extent (au): = 569.9667 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3775 YY= -35.6386 ZZ= -36.8761 XY= 0.0000 XZ= 2.0242 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4135 YY= 3.3255 ZZ= 2.0880 XY= 0.0000 XZ= 2.0242 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0011 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0002 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0001 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6985 YYYY= -308.3057 ZZZZ= -86.4893 XXXY= -0.0001 XXXZ= 13.2311 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6494 ZZZY= 0.0000 XXYY= -111.5109 XXZZ= -73.4667 YYZZ= -68.8260 XXYZ= 0.0000 YYXZ= 4.0257 ZZXY= 0.0000 N-N= 2.317448931341D+02 E-N=-1.001829756189D+03 KE= 2.312256980898D+02 1|1| IMPERIAL COLLEGE-CHWS-268|FTS|RHF|3-21G*|C6H10|YC8512|22-Jan-2016 |0||# opt=(ts,modredundant) freq rhf/3-21g* geom=connectivity genchk|| Title Card Required||0,1|C,-1.1784986973,-0.9994499566,-0.2973176981|H ,-2.0883713226,-1.366927963,0.1441247094|H,-1.2554689939,-0.8044549049 ,-1.3509152538|C,1.2332732431,-0.9316948896,-0.2951944407|H,2.16158273 46,-1.2474953626,0.1478506355|H,1.3009910485,-0.7325384978,-1.34864285 98|C,-1.2332854492,0.9317015137,0.2951207066|H,-2.1615473612,1.2475449 892,-0.1479960365|H,-1.3011058825,0.7326392442,1.348586391|C,1.1784867 427,0.9994426718,0.2973914113|H,2.0884091668,1.3668804076,-0.143979215 9|H,1.2553598577,0.8043478598,1.350971516|C,-0.0397244101,1.4219861615 ,-0.2198553609|H,-0.050914644,1.854011379,-1.2051000755|C,0.0397639029 ,-1.421985049,0.2198553915|H,0.0510500646,-1.8540076031,1.2051001798|| Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193223|RMSD=2.542e-009|RMS F=2.205e-005|Dipole=0.0000497,0.0000014,0.|Quadrupole=2.4672921,-3.887 9986,1.4207065,0.1802405,0.0494446,-1.7260891|PG=C01 [X(C6H10)]||@ THE PROMISED LAND ALWAYS LIES ON THE OTHER SIDE OF A WILDERNESS. -- HAVELOCK ELLIS Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 22 14:48:26 2016. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G* Freq --------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,7=1,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\chair_ts (2).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1784986973,-0.9994499566,-0.2973176981 H,0,-2.0883713226,-1.366927963,0.1441247094 H,0,-1.2554689939,-0.8044549049,-1.3509152538 C,0,1.2332732431,-0.9316948896,-0.2951944407 H,0,2.1615827346,-1.2474953626,0.1478506355 H,0,1.3009910485,-0.7325384978,-1.3486428598 C,0,-1.2332854492,0.9317015137,0.2951207066 H,0,-2.1615473612,1.2475449892,-0.1479960365 H,0,-1.3011058825,0.7326392442,1.348586391 C,0,1.1784867427,0.9994426718,0.2973914113 H,0,2.0884091668,1.3668804076,-0.1439792159 H,0,1.2553598577,0.8043478598,1.350971516 C,0,-0.0397244101,1.4219861615,-0.2198553609 H,0,-0.050914644,1.854011379,-1.2051000755 C,0,0.0397639029,-1.421985049,0.2198553915 H,0,0.0510500646,-1.8540076031,1.2051001798 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,7) 2.0207 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.3893 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.076 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0742 calculate D2E/DX2 analytically ! ! R7 R(4,10) 2.0208 calculate D2E/DX2 analytically ! ! R8 R(4,15) 1.3893 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.076 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.0743 calculate D2E/DX2 analytically ! ! R11 R(7,13) 1.3893 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.076 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.0742 calculate D2E/DX2 analytically ! ! R14 R(10,13) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.0759 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.0759 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8146 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 100.5548 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 119.0066 calculate D2E/DX2 analytically ! ! A4 A(3,1,7) 96.4382 calculate D2E/DX2 analytically ! ! A5 A(3,1,15) 118.8901 calculate D2E/DX2 analytically ! ! A6 A(7,1,15) 101.8465 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 113.8164 calculate D2E/DX2 analytically ! ! A8 A(5,4,10) 100.5517 calculate D2E/DX2 analytically ! ! A9 A(5,4,15) 119.0084 calculate D2E/DX2 analytically ! ! A10 A(6,4,10) 96.4371 calculate D2E/DX2 analytically ! ! A11 A(6,4,15) 118.8902 calculate D2E/DX2 analytically ! ! A12 A(10,4,15) 101.8441 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 100.5548 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 96.4382 calculate D2E/DX2 analytically ! ! A15 A(1,7,13) 101.8465 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 113.8146 calculate D2E/DX2 analytically ! ! A17 A(8,7,13) 119.0066 calculate D2E/DX2 analytically ! ! A18 A(9,7,13) 118.8901 calculate D2E/DX2 analytically ! ! A19 A(4,10,11) 100.5517 calculate D2E/DX2 analytically ! ! A20 A(4,10,12) 96.437 calculate D2E/DX2 analytically ! ! A21 A(4,10,13) 101.8441 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 113.8164 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 119.0084 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 118.8902 calculate D2E/DX2 analytically ! ! A25 A(7,13,10) 120.5293 calculate D2E/DX2 analytically ! ! A26 A(7,13,14) 118.1789 calculate D2E/DX2 analytically ! ! A27 A(10,13,14) 118.1775 calculate D2E/DX2 analytically ! ! A28 A(1,15,4) 120.5293 calculate D2E/DX2 analytically ! ! A29 A(1,15,16) 118.1789 calculate D2E/DX2 analytically ! ! A30 A(4,15,16) 118.1775 calculate D2E/DX2 analytically ! ! D1 D(2,1,7,8) -59.2697 calculate D2E/DX2 analytically ! ! D2 D(2,1,7,9) 56.4749 calculate D2E/DX2 analytically ! ! D3 D(2,1,7,13) 177.8371 calculate D2E/DX2 analytically ! ! D4 D(3,1,7,8) 56.4749 calculate D2E/DX2 analytically ! ! D5 D(3,1,7,9) 172.2194 calculate D2E/DX2 analytically ! ! D6 D(3,1,7,13) -66.4183 calculate D2E/DX2 analytically ! ! D7 D(15,1,7,8) 177.8371 calculate D2E/DX2 analytically ! ! D8 D(15,1,7,9) -66.4183 calculate D2E/DX2 analytically ! ! D9 D(15,1,7,13) 54.944 calculate D2E/DX2 analytically ! ! D10 D(2,1,15,4) -177.744 calculate D2E/DX2 analytically ! ! D11 D(2,1,15,16) -18.0512 calculate D2E/DX2 analytically ! ! D12 D(3,1,15,4) 35.8199 calculate D2E/DX2 analytically ! ! D13 D(3,1,15,16) -164.4872 calculate D2E/DX2 analytically ! ! D14 D(7,1,15,4) -68.4566 calculate D2E/DX2 analytically ! ! D15 D(7,1,15,16) 91.2363 calculate D2E/DX2 analytically ! ! D16 D(5,4,10,11) 59.2608 calculate D2E/DX2 analytically ! ! D17 D(5,4,10,12) -56.4847 calculate D2E/DX2 analytically ! ! D18 D(5,4,10,13) -177.8461 calculate D2E/DX2 analytically ! ! D19 D(6,4,10,11) -56.4847 calculate D2E/DX2 analytically ! ! D20 D(6,4,10,12) -172.2302 calculate D2E/DX2 analytically ! ! D21 D(6,4,10,13) 66.4084 calculate D2E/DX2 analytically ! ! D22 D(15,4,10,11) -177.846 calculate D2E/DX2 analytically ! ! D23 D(15,4,10,12) 66.4084 calculate D2E/DX2 analytically ! ! D24 D(15,4,10,13) -54.9529 calculate D2E/DX2 analytically ! ! D25 D(5,4,15,1) 177.7429 calculate D2E/DX2 analytically ! ! D26 D(5,4,15,16) 18.0498 calculate D2E/DX2 analytically ! ! D27 D(6,4,15,1) -35.8137 calculate D2E/DX2 analytically ! ! D28 D(6,4,15,16) 164.4932 calculate D2E/DX2 analytically ! ! D29 D(10,4,15,1) 68.46 calculate D2E/DX2 analytically ! ! D30 D(10,4,15,16) -91.2331 calculate D2E/DX2 analytically ! ! D31 D(1,7,13,10) -68.4566 calculate D2E/DX2 analytically ! ! D32 D(1,7,13,14) 91.2363 calculate D2E/DX2 analytically ! ! D33 D(8,7,13,10) -177.744 calculate D2E/DX2 analytically ! ! D34 D(8,7,13,14) -18.0512 calculate D2E/DX2 analytically ! ! D35 D(9,7,13,10) 35.8199 calculate D2E/DX2 analytically ! ! D36 D(9,7,13,14) -164.4872 calculate D2E/DX2 analytically ! ! D37 D(4,10,13,7) 68.46 calculate D2E/DX2 analytically ! ! D38 D(4,10,13,14) -91.2331 calculate D2E/DX2 analytically ! ! D39 D(11,10,13,7) 177.7429 calculate D2E/DX2 analytically ! ! D40 D(11,10,13,14) 18.0498 calculate D2E/DX2 analytically ! ! D41 D(12,10,13,7) -35.8137 calculate D2E/DX2 analytically ! ! D42 D(12,10,13,14) 164.4932 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.178499 -0.999450 -0.297318 2 1 0 -2.088371 -1.366928 0.144125 3 1 0 -1.255469 -0.804455 -1.350915 4 6 0 1.233273 -0.931695 -0.295194 5 1 0 2.161583 -1.247495 0.147851 6 1 0 1.300991 -0.732538 -1.348643 7 6 0 -1.233285 0.931702 0.295121 8 1 0 -2.161547 1.247545 -0.147996 9 1 0 -1.301106 0.732639 1.348586 10 6 0 1.178487 0.999443 0.297391 11 1 0 2.088409 1.366880 -0.143979 12 1 0 1.255360 0.804348 1.350972 13 6 0 -0.039724 1.421986 -0.219855 14 1 0 -0.050915 1.854011 -1.205100 15 6 0 0.039764 -1.421985 0.219855 16 1 0 0.051050 -1.854008 1.205100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076002 0.000000 3 H 1.074251 1.801457 0.000000 4 C 2.412724 3.378720 2.706395 0.000000 5 H 3.378734 4.251634 3.757503 1.076001 0.000000 6 H 2.706362 3.757470 2.557472 1.074245 1.801469 7 C 2.020725 2.457167 2.392523 3.147162 4.036795 8 H 2.457167 2.631760 2.545328 4.036776 5.000221 9 H 2.392523 2.545329 3.106775 3.448928 4.165683 10 C 3.147162 4.036776 3.448928 2.020755 2.457147 11 H 4.036796 5.000221 4.165683 2.457147 2.631631 12 H 3.448799 4.165508 4.024015 2.392529 2.545349 13 C 2.676968 3.479580 2.777476 2.676941 3.479525 14 H 3.199649 4.043029 2.922269 3.199567 4.042891 15 C 1.389305 2.130194 2.127508 1.389290 2.130199 16 H 2.121160 2.437220 3.056431 2.121131 2.437208 6 7 8 9 10 6 H 0.000000 7 C 3.448798 0.000000 8 H 4.165508 1.076002 0.000000 9 H 4.024015 1.074251 1.801457 0.000000 10 C 2.392529 2.412724 3.378721 2.706395 0.000000 11 H 2.545349 3.378734 4.251634 3.757503 1.076001 12 H 3.106770 2.706362 3.757470 2.557472 1.074245 13 C 2.777347 1.389305 2.130194 2.127508 1.389290 14 H 2.922070 2.121160 2.437220 3.056431 2.121131 15 C 2.127491 2.676968 3.479580 2.777476 2.676941 16 H 3.056411 3.199649 4.043029 2.922269 3.199567 11 12 13 14 15 11 H 0.000000 12 H 1.801469 0.000000 13 C 2.130199 2.127491 0.000000 14 H 2.437208 3.056411 1.075862 0.000000 15 C 3.479525 2.777347 2.878860 3.573636 0.000000 16 H 4.042891 2.922070 3.573636 4.423671 1.075862 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 0.977223 -1.206369 -0.256652 2 1 0 1.300720 -2.125799 0.199175 3 1 0 0.823194 -1.278793 -1.317333 4 6 0 0.977217 1.206355 -0.256726 5 1 0 1.300674 2.125834 0.199027 6 1 0 0.823090 1.278679 -1.317394 7 6 0 -0.977221 -1.206371 0.256652 8 1 0 -1.300717 -2.125801 -0.199175 9 1 0 -0.823192 -1.278794 1.317333 10 6 0 -0.977219 1.206354 0.256726 11 1 0 -1.300678 2.125832 -0.199027 12 1 0 -0.823092 1.278678 1.317394 13 6 0 -1.412412 0.000017 -0.277582 14 1 0 -1.804116 0.000065 -1.279603 15 6 0 1.412412 0.000019 0.277582 16 1 0 1.804116 0.000067 1.279603 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895684 4.0334715 2.4711620 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 231.7448931341 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: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\chair_ts (2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322322 A.U. after 1 cycles NFock= 1 Conv=0.15D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.15D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.77D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.68D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.10D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 8.72D-12 7.91D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.26D-12 3.18D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.78D-14 7.89D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 9.95D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-05 8.36D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.23D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.91D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 2.08D-16 Solved reduced A of dimension 302 with 51 vectors. Isotropic polarizability for W= 0.000000 61.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16994 -11.16973 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65465 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33705 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20666 0.27998 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93608 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12137 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31539 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48825 1.61273 1.62753 1.67664 Alpha virt. eigenvalues -- 1.77720 1.95816 2.00059 2.28256 2.30775 Alpha virt. eigenvalues -- 2.75351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372915 0.387630 0.397061 -0.112720 0.003382 0.000558 2 H 0.387630 0.471787 -0.024086 0.003382 -0.000062 -0.000042 3 H 0.397061 -0.024086 0.474376 0.000558 -0.000042 0.001850 4 C -0.112720 0.003382 0.000558 5.372939 0.387631 0.397063 5 H 0.003382 -0.000062 -0.000042 0.387631 0.471777 -0.024084 6 H 0.000558 -0.000042 0.001850 0.397063 -0.024084 0.474370 7 C 0.093361 -0.010549 -0.020978 -0.018448 0.000187 0.000460 8 H -0.010549 -0.000291 -0.000563 0.000187 0.000000 -0.000011 9 H -0.020978 -0.000563 0.000957 0.000460 -0.000011 -0.000005 10 C -0.018448 0.000187 0.000460 0.093317 -0.010548 -0.020977 11 H 0.000187 0.000000 -0.000011 -0.010548 -0.000291 -0.000563 12 H 0.000460 -0.000011 -0.000005 -0.020977 -0.000563 0.000957 13 C -0.055772 0.001084 -0.006375 -0.055774 0.001084 -0.006377 14 H 0.000219 -0.000016 0.000397 0.000218 -0.000016 0.000397 15 C 0.438472 -0.044486 -0.049697 0.438495 -0.044485 -0.049699 16 H -0.042396 -0.002380 0.002274 -0.042400 -0.002379 0.002274 7 8 9 10 11 12 1 C 0.093361 -0.010549 -0.020978 -0.018448 0.000187 0.000460 2 H -0.010549 -0.000291 -0.000563 0.000187 0.000000 -0.000011 3 H -0.020978 -0.000563 0.000957 0.000460 -0.000011 -0.000005 4 C -0.018448 0.000187 0.000460 0.093317 -0.010548 -0.020977 5 H 0.000187 0.000000 -0.000011 -0.010548 -0.000291 -0.000563 6 H 0.000460 -0.000011 -0.000005 -0.020977 -0.000563 0.000957 7 C 5.372915 0.387630 0.397061 -0.112720 0.003382 0.000558 8 H 0.387630 0.471787 -0.024086 0.003382 -0.000062 -0.000042 9 H 0.397061 -0.024086 0.474376 0.000558 -0.000042 0.001850 10 C -0.112720 0.003382 0.000558 5.372939 0.387631 0.397063 11 H 0.003382 -0.000062 -0.000042 0.387631 0.471777 -0.024084 12 H 0.000558 -0.000042 0.001850 0.397063 -0.024084 0.474370 13 C 0.438472 -0.044486 -0.049697 0.438495 -0.044485 -0.049699 14 H -0.042396 -0.002380 0.002274 -0.042400 -0.002379 0.002274 15 C -0.055772 0.001084 -0.006375 -0.055774 0.001084 -0.006377 16 H 0.000219 -0.000016 0.000397 0.000218 -0.000016 0.000397 13 14 15 16 1 C -0.055772 0.000219 0.438472 -0.042396 2 H 0.001084 -0.000016 -0.044486 -0.002380 3 H -0.006375 0.000397 -0.049697 0.002274 4 C -0.055774 0.000218 0.438495 -0.042400 5 H 0.001084 -0.000016 -0.044485 -0.002379 6 H -0.006377 0.000397 -0.049699 0.002274 7 C 0.438472 -0.042396 -0.055772 0.000219 8 H -0.044486 -0.002380 0.001084 -0.000016 9 H -0.049697 0.002274 -0.006375 0.000397 10 C 0.438495 -0.042400 -0.055774 0.000218 11 H -0.044485 -0.002379 0.001084 -0.000016 12 H -0.049699 0.002274 -0.006377 0.000397 13 C 5.303579 0.407692 -0.052703 0.000010 14 H 0.407692 0.468775 0.000010 0.000004 15 C -0.052703 0.000010 5.303579 0.407692 16 H 0.000010 0.000004 0.407692 0.468775 Mulliken charges: 1 1 C -0.433383 2 H 0.218416 3 H 0.223824 4 C -0.433383 5 H 0.218421 6 H 0.223827 7 C -0.433383 8 H 0.218416 9 H 0.223824 10 C -0.433383 11 H 0.218421 12 H 0.223827 13 C -0.225049 14 H 0.207327 15 C -0.225049 16 H 0.207327 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008857 4 C 0.008865 7 C 0.008857 10 C 0.008865 13 C -0.017722 15 C -0.017722 APT charges: 1 1 C 0.084236 2 H 0.017986 3 H -0.009715 4 C 0.084224 5 H 0.018002 6 H -0.009709 7 C 0.084236 8 H 0.017986 9 H -0.009715 10 C 0.084224 11 H 0.018002 12 H -0.009709 13 C -0.212416 14 H 0.027391 15 C -0.212416 16 H 0.027391 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092507 4 C 0.092517 7 C 0.092507 10 C 0.092517 13 C -0.185024 15 C -0.185024 Electronic spatial extent (au): = 569.9667 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3775 YY= -35.6386 ZZ= -36.8761 XY= 0.0000 XZ= 2.0242 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4135 YY= 3.3255 ZZ= 2.0880 XY= 0.0000 XZ= 2.0242 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0011 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0002 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0001 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6985 YYYY= -308.3057 ZZZZ= -86.4893 XXXY= -0.0001 XXXZ= 13.2311 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6494 ZZZY= 0.0000 XXYY= -111.5109 XXZZ= -73.4667 YYZZ= -68.8260 XXYZ= 0.0000 YYXZ= 4.0257 ZZXY= 0.0000 N-N= 2.317448931341D+02 E-N=-1.001829756179D+03 KE= 2.312256980855D+02 Exact polarizability: 64.156 0.000 70.958 5.794 0.000 49.769 Approx polarizability: 63.856 0.000 69.211 7.389 0.000 45.879 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.8830 0.0004 0.0008 0.0009 2.2985 5.7819 Low frequencies --- 8.4091 209.6365 395.8829 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0396558 2.5533481 0.4529822 Diagonal vibrational hyperpolarizability: -0.0000050 -0.0068709 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.8830 209.6365 395.8829 Red. masses -- 9.8848 2.2192 6.7692 Frc consts -- 3.8958 0.0575 0.6251 IR Inten -- 5.8306 1.5757 0.0000 Raman Activ -- 0.0000 0.0000 16.9688 Depolar (P) -- 0.2441 0.3226 0.3829 Depolar (U) -- 0.3924 0.4879 0.5537 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 2 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 3 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 4 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 5 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 6 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 7 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 8 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 9 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 10 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 11 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 12 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 13 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 14 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 15 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 16 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 4 5 6 A A A Frequencies -- 419.1627 421.9380 496.9463 Red. masses -- 4.3771 1.9979 1.8040 Frc consts -- 0.4531 0.2096 0.2625 IR Inten -- 0.0000 6.3643 0.0000 Raman Activ -- 17.2353 0.0000 3.8873 Depolar (P) -- 0.7500 0.7500 0.5427 Depolar (U) -- 0.8571 0.8571 0.7036 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.17 -0.04 -0.05 -0.05 0.06 0.00 0.09 -0.06 2 1 0.16 -0.14 0.05 0.02 0.02 0.16 -0.05 -0.04 -0.28 3 1 0.26 -0.23 -0.04 -0.18 -0.24 0.09 -0.02 0.36 -0.08 4 6 -0.20 -0.17 0.04 -0.05 0.05 0.06 0.00 -0.09 -0.06 5 1 -0.16 -0.14 -0.05 0.02 -0.02 0.16 -0.05 0.04 -0.28 6 1 -0.26 -0.23 0.04 -0.18 0.24 0.09 -0.02 -0.36 -0.08 7 6 0.20 0.17 -0.04 -0.05 0.05 0.06 0.00 0.09 0.06 8 1 0.16 0.14 0.05 0.02 -0.02 0.16 0.05 -0.04 0.28 9 1 0.26 0.23 -0.04 -0.18 0.24 0.09 0.02 0.36 0.08 10 6 -0.20 0.17 0.04 -0.05 -0.05 0.06 0.00 -0.09 0.06 11 1 -0.16 0.14 -0.05 0.02 0.02 0.16 0.05 0.04 0.28 12 1 -0.26 0.23 0.04 -0.18 -0.24 0.09 0.02 -0.36 0.08 13 6 0.00 0.12 0.00 0.09 0.00 -0.14 0.00 0.00 -0.11 14 1 0.00 0.11 0.00 0.37 0.00 -0.25 0.10 0.00 -0.15 15 6 0.00 -0.12 0.00 0.09 0.00 -0.14 0.00 0.00 0.11 16 1 0.00 -0.11 0.00 0.37 0.00 -0.25 -0.10 0.00 0.15 7 8 9 A A A Frequencies -- 527.9351 574.7010 876.1752 Red. masses -- 1.5776 2.6357 1.6031 Frc consts -- 0.2591 0.5129 0.7251 IR Inten -- 1.2930 0.0000 171.5270 Raman Activ -- 0.0000 36.1803 0.0000 Depolar (P) -- 0.7500 0.7495 0.7499 Depolar (U) -- 0.8571 0.8568 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 2 1 0.00 0.03 0.24 0.06 0.01 0.02 -0.36 -0.03 0.11 3 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 4 6 0.05 0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 5 1 0.00 -0.03 0.24 0.06 -0.01 0.02 -0.36 0.03 0.11 6 1 0.19 0.27 -0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 7 6 0.05 0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 8 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 -0.36 0.03 0.11 9 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 10 6 0.05 -0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 11 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 -0.36 -0.03 0.11 12 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 13 6 -0.10 0.00 -0.05 0.22 0.00 0.02 0.15 0.00 -0.02 14 1 -0.36 0.00 0.06 0.58 0.00 -0.13 -0.33 0.00 0.18 15 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 16 1 -0.36 0.00 0.06 -0.58 0.00 0.13 -0.33 0.00 0.18 10 11 12 A A A Frequencies -- 876.6058 905.2659 909.6182 Red. masses -- 1.3916 1.1817 1.1446 Frc consts -- 0.6300 0.5706 0.5580 IR Inten -- 0.0000 30.1243 0.0000 Raman Activ -- 9.7568 0.0000 0.7362 Depolar (P) -- 0.7227 0.3361 0.7500 Depolar (U) -- 0.8390 0.5031 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 2 1 0.31 -0.02 -0.16 0.42 0.02 -0.17 0.21 -0.11 -0.25 3 1 -0.14 0.06 0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 4 6 0.01 0.04 0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 5 1 0.31 0.02 -0.16 -0.42 0.02 0.17 -0.21 -0.11 0.25 6 1 -0.14 -0.06 0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 7 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 8 1 -0.31 -0.02 0.16 -0.42 0.02 0.17 0.21 0.11 -0.25 9 1 0.14 0.06 -0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 10 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 11 1 -0.31 0.02 0.16 0.42 0.02 -0.17 -0.21 0.11 0.25 12 1 0.14 -0.06 -0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 13 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 14 1 -0.42 0.00 0.16 0.00 0.11 0.00 0.00 -0.06 0.00 15 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 16 1 0.42 0.00 -0.16 0.00 0.11 0.00 0.00 0.06 0.00 13 14 15 A A A Frequencies -- 1019.0809 1087.1276 1097.1575 Red. masses -- 1.2972 1.9481 1.2743 Frc consts -- 0.7938 1.3565 0.9038 IR Inten -- 3.5102 0.0000 38.4067 Raman Activ -- 0.0000 36.3201 0.0000 Depolar (P) -- 0.7232 0.1277 0.7500 Depolar (U) -- 0.8394 0.2265 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 2 1 0.02 -0.15 -0.23 -0.14 0.22 0.28 0.11 -0.14 -0.20 3 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 -0.25 0.08 0.05 4 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 5 1 -0.02 -0.15 0.23 -0.14 -0.22 0.28 0.11 0.14 -0.20 6 1 0.24 0.29 -0.10 -0.02 0.09 0.01 -0.25 -0.08 0.05 7 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 0.01 0.06 0.02 8 1 -0.02 -0.15 0.23 0.14 0.22 -0.28 0.11 0.14 -0.20 9 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 -0.25 -0.08 0.05 10 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 11 1 0.02 -0.15 -0.23 0.14 -0.22 -0.28 0.11 -0.14 -0.20 12 1 -0.24 0.29 0.10 0.02 0.09 -0.01 -0.25 0.08 0.05 13 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 14 1 0.00 0.20 0.00 -0.33 0.00 0.19 -0.42 0.00 0.16 15 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 16 1 0.00 0.20 0.00 0.33 0.00 -0.19 -0.42 0.00 0.16 16 17 18 A A A Frequencies -- 1107.3600 1135.2379 1137.1337 Red. masses -- 1.0525 1.7013 1.0261 Frc consts -- 0.7604 1.2919 0.7817 IR Inten -- 0.0000 4.3495 2.7742 Raman Activ -- 3.5508 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.1578 Depolar (U) -- 0.8571 0.8571 0.2725 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 2 1 0.26 0.16 0.10 -0.31 -0.26 -0.09 0.24 0.12 0.06 3 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 4 6 0.01 0.01 0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 5 1 -0.26 0.16 -0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.06 6 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 7 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 8 1 0.26 -0.16 0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.06 9 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 10 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 11 1 -0.26 -0.16 -0.10 -0.31 -0.26 -0.09 0.24 0.12 0.06 12 1 0.23 0.25 -0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 13 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 14 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 15 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 16 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 19 20 21 A A A Frequencies -- 1164.8613 1221.8286 1247.2733 Red. masses -- 1.2569 1.1708 1.2331 Frc consts -- 1.0048 1.0298 1.1302 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9700 12.5458 7.7202 Depolar (P) -- 0.6643 0.0862 0.7500 Depolar (U) -- 0.7983 0.1588 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 2 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 3 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 4 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 5 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 6 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 7 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 8 1 -0.40 0.20 0.00 0.04 -0.02 0.01 0.34 -0.06 -0.09 9 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 10 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.07 0.01 -0.02 11 1 -0.40 -0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 12 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 13 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 14 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 15 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 16 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 1267.0217 1367.9114 1391.3955 Red. masses -- 1.3422 1.4600 1.8719 Frc consts -- 1.2695 1.6096 2.1352 IR Inten -- 6.2123 2.9455 0.0000 Raman Activ -- 0.0000 0.0000 23.8401 Depolar (P) -- 0.7500 0.5260 0.2107 Depolar (U) -- 0.8571 0.6894 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 0.02 -0.01 0.05 0.06 0.03 0.01 0.08 2 1 0.23 -0.03 -0.13 0.14 0.09 0.02 -0.12 -0.10 -0.06 3 1 0.40 0.08 -0.06 0.19 0.19 0.02 0.19 0.39 0.03 4 6 -0.07 0.04 0.02 0.01 0.05 -0.06 0.03 -0.01 0.08 5 1 0.23 0.03 -0.13 -0.14 0.09 -0.02 -0.12 0.10 -0.06 6 1 0.40 -0.08 -0.06 -0.19 0.19 -0.02 0.19 -0.39 0.03 7 6 -0.07 0.04 0.02 0.01 0.05 -0.06 -0.03 0.01 -0.08 8 1 0.23 0.03 -0.13 -0.14 0.09 -0.02 0.12 -0.10 0.06 9 1 0.40 -0.08 -0.06 -0.19 0.19 -0.02 -0.19 0.39 -0.03 10 6 -0.07 -0.04 0.02 -0.01 0.05 0.06 -0.03 -0.01 -0.08 11 1 0.23 -0.03 -0.13 0.14 0.09 0.02 0.12 0.10 0.06 12 1 0.40 0.08 -0.06 0.19 0.19 0.02 -0.19 -0.39 -0.03 13 6 0.03 0.00 -0.01 0.00 -0.10 0.00 0.07 0.00 0.14 14 1 0.02 0.00 0.00 0.00 -0.52 0.00 0.02 0.00 0.17 15 6 0.03 0.00 -0.01 0.00 -0.10 0.00 -0.07 0.00 -0.14 16 1 0.02 0.00 0.00 0.00 -0.52 0.00 -0.02 0.00 -0.17 25 26 27 A A A Frequencies -- 1411.9842 1414.2484 1575.2748 Red. masses -- 1.3657 1.9616 1.4005 Frc consts -- 1.6042 2.3117 2.0476 IR Inten -- 0.0000 1.1725 4.9034 Raman Activ -- 26.1244 0.0005 0.0000 Depolar (P) -- 0.7500 0.7500 0.1492 Depolar (U) -- 0.8571 0.8571 0.2597 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.05 0.04 0.03 0.08 0.02 -0.01 0.02 2 1 0.05 -0.03 -0.06 -0.21 -0.09 -0.01 -0.12 -0.19 -0.21 3 1 -0.07 -0.20 -0.04 0.12 0.38 0.05 0.00 -0.14 0.03 4 6 0.03 -0.05 0.05 0.04 -0.03 0.08 -0.02 -0.01 -0.02 5 1 -0.04 -0.03 0.06 -0.21 0.09 -0.01 0.12 -0.19 0.21 6 1 0.07 -0.19 0.04 0.12 -0.38 0.05 0.00 -0.14 -0.03 7 6 -0.03 0.05 -0.05 0.04 -0.03 0.08 -0.02 -0.01 -0.02 8 1 0.05 0.03 -0.06 -0.21 0.09 -0.01 0.12 -0.19 0.21 9 1 -0.07 0.20 -0.04 0.12 -0.38 0.05 0.00 -0.14 -0.03 10 6 0.03 0.05 0.05 0.04 0.03 0.08 0.02 -0.01 0.02 11 1 -0.04 0.03 0.06 -0.21 -0.09 -0.01 -0.12 -0.19 -0.21 12 1 0.07 0.19 0.04 0.12 0.38 0.05 0.00 -0.14 0.03 13 6 0.00 -0.07 0.00 -0.07 0.00 -0.15 0.00 0.12 0.00 14 1 0.00 -0.62 0.00 -0.03 0.00 -0.17 0.00 -0.50 0.00 15 6 0.00 0.07 0.00 -0.07 0.00 -0.15 0.00 0.12 0.00 16 1 0.00 0.62 0.00 -0.03 0.00 -0.17 0.00 -0.50 0.00 28 29 30 A A A Frequencies -- 1605.9810 1677.7004 1679.4335 Red. masses -- 1.2441 1.4318 1.2231 Frc consts -- 1.8906 2.3744 2.0325 IR Inten -- 0.0000 0.1989 11.4850 Raman Activ -- 18.3049 0.0000 0.0000 Depolar (P) -- 0.7500 0.1670 0.7500 Depolar (U) -- 0.8571 0.2862 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 2 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 0.07 0.15 0.32 3 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 4 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 5 1 0.07 -0.19 0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 6 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05 7 6 0.00 0.00 0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 8 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 9 1 0.08 0.26 0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05 10 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 11 1 0.07 0.19 0.29 -0.01 0.08 0.29 0.07 0.15 0.32 12 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 13 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 14 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 15 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 16 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 31 32 33 A A A Frequencies -- 1680.7055 1731.9510 3299.1173 Red. masses -- 1.2185 2.5155 1.0605 Frc consts -- 2.0279 4.4458 6.8005 IR Inten -- 0.0000 0.0000 18.9785 Raman Activ -- 18.7655 3.3491 0.0269 Depolar (P) -- 0.7471 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.03 -0.02 -0.11 -0.03 0.00 -0.03 -0.01 2 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 -0.11 0.33 -0.17 3 1 0.07 -0.32 0.05 -0.04 0.32 -0.06 0.05 0.01 0.26 4 6 0.01 -0.06 0.03 0.02 -0.11 0.03 0.00 0.03 -0.01 5 1 -0.06 0.15 -0.33 -0.03 0.02 -0.22 -0.11 -0.31 -0.16 6 1 0.07 0.32 0.05 0.04 0.32 0.06 0.04 -0.01 0.25 7 6 -0.01 0.06 -0.03 -0.02 0.11 -0.03 0.00 0.03 -0.01 8 1 0.06 -0.15 0.33 0.03 -0.02 0.22 -0.11 -0.33 -0.17 9 1 -0.07 -0.32 -0.05 -0.04 -0.32 -0.06 0.05 -0.01 0.26 10 6 -0.01 -0.06 -0.03 0.02 0.11 0.03 0.00 -0.03 -0.01 11 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 -0.11 0.31 -0.16 12 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 0.04 0.01 0.25 13 6 0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 14 1 0.02 0.00 0.03 0.00 0.34 0.00 0.11 0.00 0.26 15 6 -0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 16 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 0.11 0.00 0.26 34 35 36 A A A Frequencies -- 3299.6211 3303.9074 3305.9899 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7923 6.8395 6.8071 IR Inten -- 0.0103 0.0012 42.1577 Raman Activ -- 48.6220 148.5492 0.0035 Depolar (P) -- 0.7500 0.2705 0.4224 Depolar (U) -- 0.8571 0.4258 0.5939 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 0.03 0.02 2 1 -0.11 0.31 -0.16 0.10 -0.30 0.15 0.11 -0.31 0.16 3 1 0.05 0.01 0.31 -0.04 -0.01 -0.23 -0.05 -0.02 -0.33 4 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 5 1 0.11 0.33 0.17 0.10 0.29 0.15 -0.11 -0.31 -0.16 6 1 -0.05 0.01 -0.33 -0.04 0.01 -0.23 0.06 -0.02 0.33 7 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 8 1 -0.11 -0.31 -0.16 -0.10 -0.30 -0.15 -0.11 -0.31 -0.16 9 1 0.05 -0.01 0.31 0.04 -0.01 0.23 0.05 -0.02 0.33 10 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 11 1 0.11 -0.33 0.17 -0.10 0.29 -0.15 0.11 -0.31 0.16 12 1 -0.05 -0.01 -0.33 0.04 0.01 0.23 -0.06 -0.02 -0.33 13 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.14 0.00 0.36 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 16 1 0.00 0.00 -0.01 -0.14 0.00 -0.36 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3316.7643 3319.3594 3372.4062 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0500 7.0341 7.4689 IR Inten -- 26.6189 0.0000 6.2180 Raman Activ -- 0.0000 320.6523 0.0021 Depolar (P) -- 0.7500 0.1409 0.5899 Depolar (U) -- 0.8571 0.2470 0.7420 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 2 1 -0.02 0.07 -0.04 -0.04 0.12 -0.06 0.10 -0.29 0.14 3 1 0.04 0.01 0.21 0.04 0.02 0.26 0.06 0.03 0.36 4 6 0.00 0.01 -0.02 0.00 0.01 -0.02 0.01 0.02 0.04 5 1 -0.02 -0.07 -0.04 -0.04 -0.12 -0.06 -0.10 -0.29 -0.14 6 1 0.04 -0.01 0.21 0.04 -0.02 0.26 -0.06 0.03 -0.36 7 6 0.00 0.01 -0.02 0.00 -0.01 0.02 0.01 0.02 0.04 8 1 -0.02 -0.07 -0.04 0.04 0.12 0.06 -0.10 -0.29 -0.14 9 1 0.04 -0.01 0.21 -0.04 0.02 -0.26 -0.06 0.03 -0.36 10 6 0.00 -0.01 -0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 11 1 -0.02 0.07 -0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 12 1 0.04 0.01 0.21 -0.04 -0.02 -0.26 0.06 0.03 0.36 13 6 0.02 0.00 0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 14 1 -0.23 0.00 -0.58 0.21 0.00 0.52 0.00 0.00 0.00 15 6 0.02 0.00 0.05 0.02 0.00 0.04 0.00 0.00 0.00 16 1 -0.23 0.00 -0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3378.0263 3378.4067 3382.9197 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4934 7.4885 7.4991 IR Inten -- 0.0001 0.0010 43.3150 Raman Activ -- 124.7336 93.3501 0.0020 Depolar (P) -- 0.6440 0.7500 0.7500 Depolar (U) -- 0.7834 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 -0.01 0.02 -0.04 2 1 0.09 -0.28 0.14 0.10 -0.28 0.13 0.09 -0.27 0.13 3 1 0.06 0.03 0.35 0.06 0.03 0.38 0.06 0.03 0.36 4 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 -0.01 -0.02 -0.04 5 1 0.10 0.28 0.14 -0.09 -0.28 -0.13 0.09 0.27 0.13 6 1 0.06 -0.03 0.35 -0.06 0.03 -0.37 0.06 -0.03 0.36 7 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 8 1 -0.09 -0.28 -0.14 0.09 0.28 0.13 0.09 0.27 0.13 9 1 -0.06 0.03 -0.35 0.06 -0.03 0.38 0.06 -0.03 0.36 10 6 0.01 -0.02 0.04 0.01 -0.02 0.04 -0.01 0.02 -0.04 11 1 -0.10 0.28 -0.14 -0.09 0.28 -0.13 0.09 -0.27 0.13 12 1 -0.06 -0.03 -0.35 -0.06 -0.03 -0.37 0.06 0.03 0.36 13 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 14 1 -0.06 0.00 -0.16 0.00 0.00 0.00 0.06 0.00 0.16 15 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 16 1 0.06 0.00 0.16 0.00 0.00 0.00 0.06 0.00 0.16 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.22678 447.44117 730.32089 X 0.99990 0.00000 0.01383 Y 0.00000 1.00000 0.00000 Z -0.01383 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22026 0.19358 0.11860 Rotational constants (GHZ): 4.58957 4.03347 2.47116 1 imaginary frequencies ignored. Zero-point vibrational energy 400695.5 (Joules/Mol) 95.76852 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.62 569.59 603.08 607.07 714.99 (Kelvin) 759.58 826.87 1260.62 1261.24 1302.47 1308.74 1466.23 1564.13 1578.56 1593.24 1633.35 1636.08 1675.97 1757.94 1794.55 1822.96 1968.12 2001.91 2031.53 2034.79 2266.47 2310.65 2413.83 2416.33 2418.16 2491.89 4746.69 4747.41 4753.58 4756.58 4772.08 4775.81 4852.13 4860.22 4860.77 4867.26 Zero-point correction= 0.152617 (Hartree/Particle) Thermal correction to Energy= 0.157977 Thermal correction to Enthalpy= 0.158921 Thermal correction to Gibbs Free Energy= 0.124111 Sum of electronic and zero-point Energies= -231.466705 Sum of electronic and thermal Energies= -231.461346 Sum of electronic and thermal Enthalpies= -231.460401 Sum of electronic and thermal Free Energies= -231.495212 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.132 20.851 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.354 14.889 7.780 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.423 0.885 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.818850D-57 -57.086796 -131.447205 Total V=0 0.129399D+14 13.111932 30.191340 Vib (Bot) 0.218330D-69 -69.660886 -160.400117 Vib (Bot) 1 0.947570D+00 -0.023389 -0.053855 Vib (Bot) 2 0.451578D+00 -0.345268 -0.795008 Vib (Bot) 3 0.419173D+00 -0.377607 -0.869472 Vib (Bot) 4 0.415533D+00 -0.381395 -0.878194 Vib (Bot) 5 0.331621D+00 -0.479357 -1.103761 Vib (Bot) 6 0.303515D+00 -0.517819 -1.192323 Vib (Bot) 7 0.266556D+00 -0.574211 -1.322170 Vib (V=0) 0.345018D+01 0.537842 1.238428 Vib (V=0) 1 0.157140D+01 0.196286 0.451964 Vib (V=0) 2 0.117374D+01 0.069571 0.160193 Vib (V=0) 3 0.115246D+01 0.061626 0.141900 Vib (V=0) 4 0.115013D+01 0.060746 0.139874 Vib (V=0) 5 0.109998D+01 0.041384 0.095290 Vib (V=0) 6 0.108491D+01 0.035394 0.081498 Vib (V=0) 7 0.106661D+01 0.028008 0.064490 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128320D+06 5.108293 11.762279 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048972 0.000040756 0.000012530 2 1 0.000015474 -0.000017875 -0.000005084 3 1 0.000025701 0.000007809 0.000007863 4 6 -0.000054983 0.000027425 0.000014156 5 1 -0.000014990 -0.000021002 -0.000006078 6 1 -0.000023008 0.000006173 0.000004620 7 6 0.000051065 -0.000037988 -0.000012394 8 1 0.000014462 0.000018733 0.000005106 9 1 0.000026128 -0.000006355 -0.000007827 10 6 -0.000053474 -0.000030436 -0.000014297 11 1 -0.000016129 0.000020110 0.000006053 12 1 -0.000022601 -0.000007449 -0.000004649 13 6 0.000003238 0.000022911 -0.000016082 14 1 -0.000001973 -0.000004363 -0.000000456 15 6 0.000004306 -0.000022699 0.000016086 16 1 -0.000002187 0.000004248 0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054983 RMS 0.000022050 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000074470 RMS 0.000021114 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07446 0.00546 0.01088 0.01453 0.01663 Eigenvalues --- 0.02070 0.02896 0.03080 0.04509 0.04662 Eigenvalues --- 0.04986 0.05228 0.06163 0.06298 0.06409 Eigenvalues --- 0.06665 0.06712 0.06837 0.07152 0.08318 Eigenvalues --- 0.08361 0.08699 0.10403 0.12716 0.13935 Eigenvalues --- 0.16255 0.17249 0.18074 0.36646 0.38830 Eigenvalues --- 0.38925 0.39057 0.39131 0.39253 0.39258 Eigenvalues --- 0.39639 0.39716 0.39821 0.39822 0.47151 Eigenvalues --- 0.51463 0.54386 Eigenvectors required to have negative eigenvalues: R3 R7 R4 R11 R14 1 0.55170 -0.55169 -0.14749 -0.14749 0.14748 R8 D25 D39 D33 D10 1 0.14748 0.11263 0.11263 0.11263 0.11263 Angle between quadratic step and forces= 65.87 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037449 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R2 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R3 3.81862 -0.00002 0.00000 -0.00055 -0.00055 3.81806 R4 2.62541 -0.00007 0.00000 -0.00007 -0.00007 2.62534 R5 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R6 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R7 3.81867 -0.00001 0.00000 -0.00061 -0.00061 3.81806 R8 2.62538 -0.00007 0.00000 -0.00004 -0.00004 2.62534 R9 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R10 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R11 2.62541 -0.00007 0.00000 -0.00007 -0.00007 2.62534 R12 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R13 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R14 2.62538 -0.00007 0.00000 -0.00004 -0.00004 2.62534 R15 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R16 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 A1 1.98644 0.00001 0.00000 0.00007 0.00007 1.98651 A2 1.75501 0.00002 0.00000 0.00027 0.00027 1.75528 A3 2.07706 -0.00003 0.00000 0.00002 0.00002 2.07707 A4 1.68316 -0.00001 0.00000 0.00000 0.00000 1.68316 A5 2.07502 0.00001 0.00000 -0.00028 -0.00028 2.07474 A6 1.77756 0.00001 0.00000 0.00007 0.00007 1.77762 A7 1.98647 0.00001 0.00000 0.00004 0.00004 1.98651 A8 1.75496 0.00002 0.00000 0.00033 0.00033 1.75528 A9 2.07709 -0.00003 0.00000 -0.00001 -0.00001 2.07707 A10 1.68314 -0.00001 0.00000 0.00002 0.00002 1.68316 A11 2.07503 0.00001 0.00000 -0.00028 -0.00028 2.07474 A12 1.77751 0.00001 0.00000 0.00011 0.00011 1.77762 A13 1.75501 0.00002 0.00000 0.00027 0.00027 1.75528 A14 1.68316 -0.00001 0.00000 0.00000 0.00000 1.68316 A15 1.77756 0.00001 0.00000 0.00007 0.00007 1.77762 A16 1.98644 0.00001 0.00000 0.00007 0.00007 1.98651 A17 2.07706 -0.00003 0.00000 0.00002 0.00002 2.07707 A18 2.07502 0.00001 0.00000 -0.00028 -0.00028 2.07474 A19 1.75496 0.00002 0.00000 0.00033 0.00033 1.75528 A20 1.68314 -0.00001 0.00000 0.00002 0.00002 1.68316 A21 1.77751 0.00001 0.00000 0.00011 0.00011 1.77762 A22 1.98647 0.00001 0.00000 0.00004 0.00004 1.98651 A23 2.07709 -0.00003 0.00000 -0.00001 -0.00001 2.07707 A24 2.07502 0.00001 0.00000 -0.00028 -0.00028 2.07474 A25 2.10363 -0.00004 0.00000 -0.00049 -0.00049 2.10314 A26 2.06261 0.00001 0.00000 0.00022 0.00022 2.06283 A27 2.06259 0.00002 0.00000 0.00024 0.00024 2.06283 A28 2.10363 -0.00004 0.00000 -0.00049 -0.00049 2.10314 A29 2.06261 0.00001 0.00000 0.00022 0.00022 2.06283 A30 2.06259 0.00002 0.00000 0.00024 0.00024 2.06283 D1 -1.03445 -0.00001 0.00000 0.00084 0.00084 -1.03362 D2 0.98567 0.00001 0.00000 0.00097 0.00097 0.98664 D3 3.10384 0.00001 0.00000 0.00069 0.00069 3.10453 D4 0.98567 0.00001 0.00000 0.00097 0.00097 0.98664 D5 3.00580 0.00002 0.00000 0.00110 0.00110 3.00690 D6 -1.15922 0.00002 0.00000 0.00082 0.00082 -1.15839 D7 3.10384 0.00001 0.00000 0.00069 0.00069 3.10453 D8 -1.15922 0.00002 0.00000 0.00082 0.00082 -1.15839 D9 0.95895 0.00003 0.00000 0.00055 0.00055 0.95950 D10 -3.10222 -0.00001 0.00000 -0.00047 -0.00047 -3.10268 D11 -0.31505 -0.00001 0.00000 -0.00051 -0.00051 -0.31556 D12 0.62518 0.00000 0.00000 -0.00014 -0.00014 0.62503 D13 -2.87084 0.00000 0.00000 -0.00019 -0.00019 -2.87103 D14 -1.19479 0.00001 0.00000 -0.00008 -0.00008 -1.19487 D15 1.59237 0.00001 0.00000 -0.00013 -0.00013 1.59224 D16 1.03430 0.00001 0.00000 -0.00068 -0.00068 1.03362 D17 -0.98584 -0.00001 0.00000 -0.00080 -0.00080 -0.98664 D18 -3.10400 -0.00001 0.00000 -0.00054 -0.00054 -3.10453 D19 -0.98584 -0.00001 0.00000 -0.00080 -0.00080 -0.98664 D20 -3.00598 -0.00002 0.00000 -0.00092 -0.00092 -3.00690 D21 1.15905 -0.00002 0.00000 -0.00065 -0.00065 1.15839 D22 -3.10400 -0.00001 0.00000 -0.00054 -0.00054 -3.10453 D23 1.15905 -0.00002 0.00000 -0.00065 -0.00065 1.15839 D24 -0.95911 -0.00003 0.00000 -0.00039 -0.00039 -0.95950 D25 3.10220 0.00001 0.00000 0.00048 0.00048 3.10268 D26 0.31503 0.00001 0.00000 0.00054 0.00054 0.31556 D27 -0.62507 0.00000 0.00000 0.00004 0.00004 -0.62503 D28 2.87095 0.00000 0.00000 0.00009 0.00009 2.87103 D29 1.19485 -0.00001 0.00000 0.00002 0.00002 1.19487 D30 -1.59232 -0.00001 0.00000 0.00007 0.00007 -1.59224 D31 -1.19479 0.00001 0.00000 -0.00008 -0.00008 -1.19487 D32 1.59237 0.00001 0.00000 -0.00013 -0.00013 1.59224 D33 -3.10222 -0.00001 0.00000 -0.00047 -0.00047 -3.10268 D34 -0.31505 -0.00001 0.00000 -0.00051 -0.00051 -0.31556 D35 0.62518 0.00000 0.00000 -0.00014 -0.00014 0.62503 D36 -2.87084 0.00000 0.00000 -0.00019 -0.00019 -2.87103 D37 1.19485 -0.00001 0.00000 0.00002 0.00002 1.19487 D38 -1.59232 -0.00001 0.00000 0.00007 0.00007 -1.59224 D39 3.10220 0.00001 0.00000 0.00048 0.00048 3.10268 D40 0.31503 0.00001 0.00000 0.00054 0.00054 0.31556 D41 -0.62507 0.00000 0.00000 0.00003 0.00003 -0.62503 D42 2.87095 0.00000 0.00000 0.00009 0.00009 2.87103 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001496 0.001800 YES RMS Displacement 0.000375 0.001200 YES Predicted change in Energy=-1.560915D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,7) 2.0207 -DE/DX = 0.0 ! ! R4 R(1,15) 1.3893 -DE/DX = -0.0001 ! ! R5 R(4,5) 1.076 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0742 -DE/DX = 0.0 ! ! R7 R(4,10) 2.0208 -DE/DX = 0.0 ! ! R8 R(4,15) 1.3893 -DE/DX = -0.0001 ! ! R9 R(7,8) 1.076 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0743 -DE/DX = 0.0 ! ! R11 R(7,13) 1.3893 -DE/DX = -0.0001 ! ! R12 R(10,11) 1.076 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0742 -DE/DX = 0.0 ! ! R14 R(10,13) 1.3893 -DE/DX = -0.0001 ! ! R15 R(13,14) 1.0759 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0759 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8146 -DE/DX = 0.0 ! ! A2 A(2,1,7) 100.5548 -DE/DX = 0.0 ! ! A3 A(2,1,15) 119.0066 -DE/DX = 0.0 ! ! A4 A(3,1,7) 96.4382 -DE/DX = 0.0 ! ! A5 A(3,1,15) 118.8901 -DE/DX = 0.0 ! ! A6 A(7,1,15) 101.8465 -DE/DX = 0.0 ! ! A7 A(5,4,6) 113.8164 -DE/DX = 0.0 ! ! A8 A(5,4,10) 100.5517 -DE/DX = 0.0 ! ! A9 A(5,4,15) 119.0084 -DE/DX = 0.0 ! ! A10 A(6,4,10) 96.4371 -DE/DX = 0.0 ! ! A11 A(6,4,15) 118.8902 -DE/DX = 0.0 ! ! A12 A(10,4,15) 101.8441 -DE/DX = 0.0 ! ! A13 A(1,7,8) 100.5548 -DE/DX = 0.0 ! ! A14 A(1,7,9) 96.4382 -DE/DX = 0.0 ! ! A15 A(1,7,13) 101.8465 -DE/DX = 0.0 ! ! A16 A(8,7,9) 113.8146 -DE/DX = 0.0 ! ! A17 A(8,7,13) 119.0066 -DE/DX = 0.0 ! ! A18 A(9,7,13) 118.8901 -DE/DX = 0.0 ! ! A19 A(4,10,11) 100.5517 -DE/DX = 0.0 ! ! A20 A(4,10,12) 96.437 -DE/DX = 0.0 ! ! A21 A(4,10,13) 101.8441 -DE/DX = 0.0 ! ! A22 A(11,10,12) 113.8164 -DE/DX = 0.0 ! ! A23 A(11,10,13) 119.0084 -DE/DX = 0.0 ! ! A24 A(12,10,13) 118.8902 -DE/DX = 0.0 ! ! A25 A(7,13,10) 120.5293 -DE/DX = 0.0 ! ! A26 A(7,13,14) 118.1789 -DE/DX = 0.0 ! ! A27 A(10,13,14) 118.1775 -DE/DX = 0.0 ! ! A28 A(1,15,4) 120.5293 -DE/DX = 0.0 ! ! A29 A(1,15,16) 118.1789 -DE/DX = 0.0 ! ! A30 A(4,15,16) 118.1775 -DE/DX = 0.0 ! ! D1 D(2,1,7,8) -59.2697 -DE/DX = 0.0 ! ! D2 D(2,1,7,9) 56.4749 -DE/DX = 0.0 ! ! D3 D(2,1,7,13) 177.8371 -DE/DX = 0.0 ! ! D4 D(3,1,7,8) 56.4749 -DE/DX = 0.0 ! ! D5 D(3,1,7,9) 172.2194 -DE/DX = 0.0 ! ! D6 D(3,1,7,13) -66.4183 -DE/DX = 0.0 ! ! D7 D(15,1,7,8) 177.8371 -DE/DX = 0.0 ! ! D8 D(15,1,7,9) -66.4183 -DE/DX = 0.0 ! ! D9 D(15,1,7,13) 54.944 -DE/DX = 0.0 ! ! D10 D(2,1,15,4) -177.744 -DE/DX = 0.0 ! ! D11 D(2,1,15,16) -18.0512 -DE/DX = 0.0 ! ! D12 D(3,1,15,4) 35.8199 -DE/DX = 0.0 ! ! D13 D(3,1,15,16) -164.4872 -DE/DX = 0.0 ! ! D14 D(7,1,15,4) -68.4566 -DE/DX = 0.0 ! ! D15 D(7,1,15,16) 91.2363 -DE/DX = 0.0 ! ! D16 D(5,4,10,11) 59.2608 -DE/DX = 0.0 ! ! D17 D(5,4,10,12) -56.4847 -DE/DX = 0.0 ! ! D18 D(5,4,10,13) -177.8461 -DE/DX = 0.0 ! ! D19 D(6,4,10,11) -56.4847 -DE/DX = 0.0 ! ! D20 D(6,4,10,12) -172.2302 -DE/DX = 0.0 ! ! D21 D(6,4,10,13) 66.4084 -DE/DX = 0.0 ! ! D22 D(15,4,10,11) -177.846 -DE/DX = 0.0 ! ! D23 D(15,4,10,12) 66.4084 -DE/DX = 0.0 ! ! D24 D(15,4,10,13) -54.9529 -DE/DX = 0.0 ! ! D25 D(5,4,15,1) 177.7429 -DE/DX = 0.0 ! ! D26 D(5,4,15,16) 18.0498 -DE/DX = 0.0 ! ! D27 D(6,4,15,1) -35.8137 -DE/DX = 0.0 ! ! D28 D(6,4,15,16) 164.4932 -DE/DX = 0.0 ! ! D29 D(10,4,15,1) 68.46 -DE/DX = 0.0 ! ! D30 D(10,4,15,16) -91.2331 -DE/DX = 0.0 ! ! D31 D(1,7,13,10) -68.4566 -DE/DX = 0.0 ! ! D32 D(1,7,13,14) 91.2363 -DE/DX = 0.0 ! ! D33 D(8,7,13,10) -177.744 -DE/DX = 0.0 ! ! D34 D(8,7,13,14) -18.0512 -DE/DX = 0.0 ! ! D35 D(9,7,13,10) 35.8199 -DE/DX = 0.0 ! ! D36 D(9,7,13,14) -164.4872 -DE/DX = 0.0 ! ! D37 D(4,10,13,7) 68.46 -DE/DX = 0.0 ! ! D38 D(4,10,13,14) -91.2331 -DE/DX = 0.0 ! ! D39 D(11,10,13,7) 177.7429 -DE/DX = 0.0 ! ! D40 D(11,10,13,14) 18.0498 -DE/DX = 0.0 ! ! D41 D(12,10,13,7) -35.8137 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 22 14:48:36 2016.