Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6108. 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 04-Feb-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\ch airtsfcopt2.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=5,11=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=5,11=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; ------------- chairtsfcopt2 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.96644 1.20605 -0.25703 H -0.81519 1.27854 -1.31829 H -1.29494 2.12529 0.19614 C -1.40971 0.00002 0.2744 H -1.80497 0.00011 1.27499 C -0.96643 -1.2061 -0.25681 H -1.29493 -2.12526 0.19652 H -0.81519 -1.27878 -1.31806 C 0.96644 -1.20605 0.25703 H 0.81519 -1.27854 1.31829 H 1.29494 -2.12529 -0.19613 C 1.40971 -0.00002 -0.2744 H 1.80497 -0.00011 -1.27499 C 0.96643 1.2061 0.25681 H 1.29493 2.12526 -0.19652 H 0.81519 1.27878 1.31806 Add virtual bond connecting atoms C9 and C6 Dist= 3.78D+00. Add virtual bond connecting atoms C14 and C1 Dist= 3.78D+00. The following ModRedundant input section has been read: B 6 9 D B 1 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0744 estimate D2E/DX2 ! ! R2 R(1,3) 1.0762 estimate D2E/DX2 ! ! R3 R(1,4) 1.3905 estimate D2E/DX2 ! ! R4 R(1,14) 2.0 calc D2E/DXDY, step= 0.0026 ! ! R5 R(4,5) 1.0758 estimate D2E/DX2 ! ! R6 R(4,6) 1.3905 estimate D2E/DX2 ! ! R7 R(6,7) 1.0762 estimate D2E/DX2 ! ! R8 R(6,8) 1.0744 estimate D2E/DX2 ! ! R9 R(6,9) 2.0 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.0744 estimate D2E/DX2 ! ! R11 R(9,11) 1.0762 estimate D2E/DX2 ! ! R12 R(9,12) 1.3905 estimate D2E/DX2 ! ! R13 R(12,13) 1.0758 estimate D2E/DX2 ! ! R14 R(12,14) 1.3905 estimate D2E/DX2 ! ! R15 R(14,15) 1.0762 estimate D2E/DX2 ! ! R16 R(14,16) 1.0744 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.6562 estimate D2E/DX2 ! ! A2 A(2,1,4) 118.744 estimate D2E/DX2 ! ! A3 A(2,1,14) 96.7607 estimate D2E/DX2 ! ! A4 A(3,1,4) 118.8552 estimate D2E/DX2 ! ! A5 A(3,1,14) 100.7654 estimate D2E/DX2 ! ! A6 A(4,1,14) 102.1178 estimate D2E/DX2 ! ! A7 A(1,4,5) 118.1976 estimate D2E/DX2 ! ! A8 A(1,4,6) 120.3128 estimate D2E/DX2 ! ! A9 A(5,4,6) 118.1976 estimate D2E/DX2 ! ! A10 A(4,6,7) 118.8552 estimate D2E/DX2 ! ! A11 A(4,6,8) 118.7439 estimate D2E/DX2 ! ! A12 A(4,6,9) 102.1178 estimate D2E/DX2 ! ! A13 A(7,6,8) 113.6561 estimate D2E/DX2 ! ! A14 A(7,6,9) 100.7655 estimate D2E/DX2 ! ! A15 A(8,6,9) 96.7609 estimate D2E/DX2 ! ! A16 A(6,9,10) 96.7609 estimate D2E/DX2 ! ! A17 A(6,9,11) 100.7654 estimate D2E/DX2 ! ! A18 A(6,9,12) 102.1178 estimate D2E/DX2 ! ! A19 A(10,9,11) 113.6561 estimate D2E/DX2 ! ! A20 A(10,9,12) 118.7439 estimate D2E/DX2 ! ! A21 A(11,9,12) 118.8552 estimate D2E/DX2 ! ! A22 A(9,12,13) 118.1976 estimate D2E/DX2 ! ! A23 A(9,12,14) 120.3129 estimate D2E/DX2 ! ! A24 A(13,12,14) 118.1976 estimate D2E/DX2 ! ! A25 A(1,14,12) 102.1178 estimate D2E/DX2 ! ! A26 A(1,14,15) 100.7654 estimate D2E/DX2 ! ! A27 A(1,14,16) 96.7607 estimate D2E/DX2 ! ! A28 A(12,14,15) 118.8552 estimate D2E/DX2 ! ! A29 A(12,14,16) 118.744 estimate D2E/DX2 ! ! A30 A(15,14,16) 113.6562 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -164.095 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 36.7563 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -18.5336 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -177.6824 estimate D2E/DX2 ! ! D5 D(14,1,4,5) 91.1261 estimate D2E/DX2 ! ! D6 D(14,1,4,6) -68.0227 estimate D2E/DX2 ! ! D7 D(2,1,14,12) -66.4186 estimate D2E/DX2 ! ! D8 D(2,1,14,15) 56.4874 estimate D2E/DX2 ! ! D9 D(2,1,14,16) 172.1986 estimate D2E/DX2 ! ! D10 D(3,1,14,12) 177.8702 estimate D2E/DX2 ! ! D11 D(3,1,14,15) -59.2238 estimate D2E/DX2 ! ! D12 D(3,1,14,16) 56.4874 estimate D2E/DX2 ! ! D13 D(4,1,14,12) 54.9642 estimate D2E/DX2 ! ! D14 D(4,1,14,15) 177.8702 estimate D2E/DX2 ! ! D15 D(4,1,14,16) -66.4186 estimate D2E/DX2 ! ! D16 D(1,4,6,7) 177.6826 estimate D2E/DX2 ! ! D17 D(1,4,6,8) -36.7564 estimate D2E/DX2 ! ! D18 D(1,4,6,9) 68.0228 estimate D2E/DX2 ! ! D19 D(5,4,6,7) 18.5338 estimate D2E/DX2 ! ! D20 D(5,4,6,8) 164.0949 estimate D2E/DX2 ! ! D21 D(5,4,6,9) -91.126 estimate D2E/DX2 ! ! D22 D(4,6,9,10) 66.4184 estimate D2E/DX2 ! ! D23 D(4,6,9,11) -177.8703 estimate D2E/DX2 ! ! D24 D(4,6,9,12) -54.9643 estimate D2E/DX2 ! ! D25 D(7,6,9,10) -56.4876 estimate D2E/DX2 ! ! D26 D(7,6,9,11) 59.2237 estimate D2E/DX2 ! ! D27 D(7,6,9,12) -177.8703 estimate D2E/DX2 ! ! D28 D(8,6,9,10) -172.1988 estimate D2E/DX2 ! ! D29 D(8,6,9,11) -56.4876 estimate D2E/DX2 ! ! D30 D(8,6,9,12) 66.4184 estimate D2E/DX2 ! ! D31 D(6,9,12,13) -91.126 estimate D2E/DX2 ! ! D32 D(6,9,12,14) 68.0228 estimate D2E/DX2 ! ! D33 D(10,9,12,13) 164.0949 estimate D2E/DX2 ! ! D34 D(10,9,12,14) -36.7563 estimate D2E/DX2 ! ! D35 D(11,9,12,13) 18.5337 estimate D2E/DX2 ! ! D36 D(11,9,12,14) 177.6825 estimate D2E/DX2 ! ! D37 D(9,12,14,1) -68.0227 estimate D2E/DX2 ! ! D38 D(9,12,14,15) -177.6824 estimate D2E/DX2 ! ! D39 D(9,12,14,16) 36.7562 estimate D2E/DX2 ! ! D40 D(13,12,14,1) 91.1261 estimate D2E/DX2 ! ! D41 D(13,12,14,15) -18.5336 estimate D2E/DX2 ! ! D42 D(13,12,14,16) -164.095 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 -0.966437 1.206052 -0.257026 2 1 0 -0.815193 1.278539 -1.318292 3 1 0 -1.294938 2.125289 0.196136 4 6 0 -1.409708 0.000022 0.274400 5 1 0 -1.804974 0.000112 1.274989 6 6 0 -0.966430 -1.206103 -0.256807 7 1 0 -1.294928 -2.125259 0.196521 8 1 0 -0.815187 -1.278781 -1.318060 9 6 0 0.966436 -1.206053 0.257027 10 1 0 0.815193 -1.278537 1.318293 11 1 0 1.294937 -2.125289 -0.196133 12 6 0 1.409708 -0.000022 -0.274400 13 1 0 1.804974 -0.000114 -1.274989 14 6 0 0.966432 1.206104 0.256805 15 1 0 1.294928 2.125258 -0.196524 16 1 0 0.815187 1.278783 1.318058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074437 0.000000 3 H 1.076226 1.800175 0.000000 4 C 1.390472 2.127139 2.129802 0.000000 5 H 2.122382 3.056002 2.437301 1.075831 0.000000 6 C 2.412156 2.706117 3.378054 1.390473 2.122383 7 H 3.378053 3.756413 4.250547 2.129802 2.437302 8 H 2.706116 2.557320 3.756413 2.127139 3.056001 9 C 3.133449 3.439335 4.026829 2.664766 3.189325 10 H 3.439334 4.018504 4.159076 2.770308 2.915835 11 H 4.026830 4.159079 4.992869 3.471809 4.036209 12 C 2.664767 2.770309 3.471809 2.872332 3.568584 13 H 3.189327 2.915836 4.036210 3.568583 4.419741 14 C 2.000002 2.379152 2.441797 2.664767 3.189327 15 H 2.441797 2.535332 2.619463 3.471809 4.036210 16 H 2.379152 3.099755 2.535332 2.770309 2.915836 6 7 8 9 10 6 C 0.000000 7 H 1.076226 0.000000 8 H 1.074437 1.800175 0.000000 9 C 1.999999 2.441796 2.379153 0.000000 10 H 2.379152 2.535334 3.099757 1.074437 0.000000 11 H 2.441796 2.619462 2.535335 1.076226 1.800175 12 C 2.664765 3.471809 2.770308 1.390473 2.127140 13 H 3.189324 4.036208 2.915834 2.122382 3.056002 14 C 3.133448 4.026830 3.439334 2.412156 2.706117 15 H 4.026828 4.992868 4.159076 3.378054 3.756413 16 H 3.439335 4.159079 4.018504 2.706117 2.557321 11 12 13 14 15 11 H 0.000000 12 C 2.129802 0.000000 13 H 2.437302 1.075831 0.000000 14 C 3.378054 1.390472 2.122382 0.000000 15 H 4.250547 2.129802 2.437301 1.076226 0.000000 16 H 3.756414 2.127139 3.056002 1.074437 1.800175 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 0.966437 1.206052 0.257026 2 1 0 0.815193 1.278539 1.318292 3 1 0 1.294938 2.125289 -0.196136 4 6 0 1.409708 0.000022 -0.274400 5 1 0 1.804974 0.000112 -1.274989 6 6 0 0.966430 -1.206104 0.256807 7 1 0 1.294928 -2.125259 -0.196521 8 1 0 0.815187 -1.278781 1.318060 9 6 0 -0.966436 -1.206052 -0.257027 10 1 0 -0.815193 -1.278537 -1.318293 11 1 0 -1.294937 -2.125289 0.196133 12 6 0 -1.409708 -0.000022 0.274400 13 1 0 -1.804974 -0.000114 1.274989 14 6 0 -0.966432 1.206104 -0.256805 15 1 0 -1.294928 2.125258 0.196524 16 1 0 -0.815187 1.278783 -1.318058 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5937087 4.0774721 2.4874463 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 232.2180707473 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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) = -231.619259155 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0016 ********************************************************************** 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 -11.17006 -11.16994 -11.16976 -11.15014 Alpha occ. eigenvalues -- -11.15012 -1.10201 -1.03131 -0.95731 -0.87110 Alpha occ. eigenvalues -- -0.76553 -0.74774 -0.65493 -0.62999 -0.60734 Alpha occ. eigenvalues -- -0.57138 -0.52875 -0.50924 -0.50843 -0.50167 Alpha occ. eigenvalues -- -0.47857 -0.34185 -0.27838 Alpha virt. eigenvalues -- 0.14095 0.21311 0.27979 0.28795 0.30939 Alpha virt. eigenvalues -- 0.32792 0.33109 0.34388 0.37747 0.38010 Alpha virt. eigenvalues -- 0.38416 0.38829 0.41885 0.52891 0.53978 Alpha virt. eigenvalues -- 0.57185 0.57186 0.88006 0.89017 0.89488 Alpha virt. eigenvalues -- 0.93657 0.97997 0.98186 1.06912 1.07138 Alpha virt. eigenvalues -- 1.07514 1.09207 1.12009 1.15068 1.20099 Alpha virt. eigenvalues -- 1.26234 1.28782 1.29481 1.31514 1.33094 Alpha virt. eigenvalues -- 1.34231 1.38405 1.40653 1.42033 1.43380 Alpha virt. eigenvalues -- 1.45916 1.48627 1.61281 1.62364 1.67997 Alpha virt. eigenvalues -- 1.78024 1.97157 2.00375 2.28401 2.31773 Alpha virt. eigenvalues -- 2.76199 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.382874 0.397106 0.387363 0.437868 -0.042566 -0.113688 2 H 0.397106 0.475040 -0.024135 -0.049430 0.002284 0.000547 3 H 0.387363 -0.024135 0.471820 -0.044269 -0.002409 0.003424 4 C 0.437868 -0.049430 -0.044269 5.308222 0.407896 0.437866 5 H -0.042566 0.002284 -0.002409 0.407896 0.469260 -0.042566 6 C -0.113688 0.000547 0.003424 0.437866 -0.042566 5.382874 7 H 0.003424 -0.000045 -0.000062 -0.044269 -0.002409 0.387363 8 H 0.000547 0.001862 -0.000045 -0.049430 0.002284 0.397105 9 C -0.018476 0.000473 0.000193 -0.058449 0.000232 0.092433 10 H 0.000473 -0.000006 -0.000012 -0.006746 0.000415 -0.022278 11 H 0.000193 -0.000012 0.000000 0.001175 -0.000018 -0.011058 12 C -0.058448 -0.006746 0.001175 -0.054467 0.000006 -0.058449 13 H 0.000232 0.000415 -0.000018 0.000006 0.000004 0.000232 14 C 0.092430 -0.022278 -0.011057 -0.058448 0.000232 -0.018476 15 H -0.011057 -0.000609 -0.000340 0.001174 -0.000018 0.000193 16 H -0.022278 0.001021 -0.000609 -0.006746 0.000415 0.000473 7 8 9 10 11 12 1 C 0.003424 0.000547 -0.018476 0.000473 0.000193 -0.058448 2 H -0.000045 0.001862 0.000473 -0.000006 -0.000012 -0.006746 3 H -0.000062 -0.000045 0.000193 -0.000012 0.000000 0.001175 4 C -0.044269 -0.049430 -0.058449 -0.006746 0.001175 -0.054467 5 H -0.002409 0.002284 0.000232 0.000415 -0.000018 0.000006 6 C 0.387363 0.397105 0.092433 -0.022278 -0.011058 -0.058449 7 H 0.471820 -0.024135 -0.011058 -0.000609 -0.000340 0.001175 8 H -0.024135 0.475040 -0.022278 0.001021 -0.000609 -0.006746 9 C -0.011058 -0.022278 5.382874 0.397105 0.387363 0.437866 10 H -0.000609 0.001021 0.397105 0.475040 -0.024135 -0.049430 11 H -0.000340 -0.000609 0.387363 -0.024135 0.471820 -0.044269 12 C 0.001175 -0.006746 0.437866 -0.049430 -0.044269 5.308222 13 H -0.000018 0.000415 -0.042566 0.002284 -0.002409 0.407896 14 C 0.000193 0.000473 -0.113688 0.000547 0.003424 0.437868 15 H 0.000000 -0.000012 0.003424 -0.000045 -0.000062 -0.044269 16 H -0.000012 -0.000006 0.000547 0.001862 -0.000045 -0.049430 13 14 15 16 1 C 0.000232 0.092430 -0.011057 -0.022278 2 H 0.000415 -0.022278 -0.000609 0.001021 3 H -0.000018 -0.011057 -0.000340 -0.000609 4 C 0.000006 -0.058448 0.001174 -0.006746 5 H 0.000004 0.000232 -0.000018 0.000415 6 C 0.000232 -0.018476 0.000193 0.000473 7 H -0.000018 0.000193 0.000000 -0.000012 8 H 0.000415 0.000473 -0.000012 -0.000006 9 C -0.042566 -0.113688 0.003424 0.000547 10 H 0.002284 0.000547 -0.000045 0.001862 11 H -0.002409 0.003424 -0.000062 -0.000045 12 C 0.407896 0.437868 -0.044269 -0.049430 13 H 0.469260 -0.042566 -0.002409 0.002284 14 C -0.042566 5.382874 0.387363 0.397106 15 H -0.002409 0.387363 0.471820 -0.024135 16 H 0.002284 0.397106 -0.024135 0.475040 Mulliken charges: 1 1 C -0.435997 2 H 0.224513 3 H 0.218981 4 C -0.221954 5 H 0.206960 6 C -0.435997 7 H 0.218981 8 H 0.224513 9 C -0.435997 10 H 0.224513 11 H 0.218981 12 C -0.221954 13 H 0.206960 14 C -0.435997 15 H 0.218981 16 H 0.224513 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007497 4 C -0.014994 6 C 0.007497 9 C 0.007497 12 C -0.014994 14 C 0.007497 Electronic spatial extent (au): = 567.2953 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= -44.4147 YY= -35.6471 ZZ= -36.9098 XY= 0.0002 XZ= -2.0404 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4241 YY= 3.3434 ZZ= 2.0807 XY= 0.0002 XZ= -2.0404 YZ= 0.0001 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= -400.7266 YYYY= -308.3335 ZZZZ= -86.4176 XXXY= 0.0013 XXXZ= -13.1966 YYYX= 0.0011 YYYZ= -0.0093 ZZZX= -2.6478 ZZZY= -0.0110 XXYY= -110.9561 XXZZ= -72.9003 YYZZ= -68.8387 XXYZ= -0.0035 YYXZ= -4.0106 ZZXY= -0.0005 N-N= 2.322180707473D+02 E-N=-1.002783660172D+03 KE= 2.312413800837D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001599355 -0.000000061 -0.000424978 2 1 -0.000000018 -0.000000038 0.000000085 3 1 0.000000032 -0.000000037 -0.000000031 4 6 -0.000000042 0.000000263 -0.000000074 5 1 0.000000009 0.000000008 -0.000000084 6 6 -0.001598685 -0.000000179 -0.000424926 7 1 0.000000049 0.000000016 -0.000000022 8 1 0.000000065 -0.000000082 0.000000070 9 6 0.001598490 -0.000000081 0.000424835 10 1 0.000000023 0.000000011 -0.000000053 11 1 -0.000000009 0.000000053 0.000000001 12 6 0.000000151 0.000000137 0.000000160 13 1 -0.000000005 0.000000026 0.000000076 14 6 0.001599250 -0.000000072 0.000425055 15 1 0.000000033 0.000000077 -0.000000050 16 1 0.000000013 -0.000000042 -0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.001599355 RMS 0.000477599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001654806 RMS 0.000249423 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071728 RMS(Int)= 0.00014008 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.967626 1.206102 -0.257348 2 1 0 -0.816429 1.278561 -1.318622 3 1 0 -1.296394 2.125289 0.195719 4 6 0 -1.410334 -0.000020 0.274298 5 1 0 -1.805553 0.000008 1.274905 6 6 0 -0.966545 -1.206054 -0.256732 7 1 0 -1.294732 -2.125258 0.196721 8 1 0 -0.815356 -1.278758 -1.317991 9 6 0 0.966550 -1.206003 0.256953 10 1 0 0.815361 -1.278515 1.318225 11 1 0 1.294741 -2.125288 -0.196333 12 6 0 1.410334 -0.000064 -0.274298 13 1 0 1.805552 -0.000217 -1.274905 14 6 0 0.967621 1.206153 0.257127 15 1 0 1.296384 2.125259 -0.196108 16 1 0 0.816423 1.278806 1.318388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074437 0.000000 3 H 1.076226 1.800151 0.000000 4 C 1.390455 2.127178 2.129811 0.000000 5 H 2.122400 3.056051 2.437356 1.075831 0.000000 6 C 2.412156 2.706188 3.378070 1.390490 2.122365 7 H 3.378037 3.756464 4.250547 2.129793 2.437247 8 H 2.706045 2.557320 3.756362 2.127100 3.055952 9 C 3.134293 3.440132 4.027676 2.665385 3.189866 10 H 3.440174 4.019246 4.159977 2.770930 2.916451 11 H 4.027430 4.159659 4.993505 3.472131 4.036490 12 C 2.666424 2.771997 3.473387 2.873522 3.569588 13 H 3.190791 2.917528 4.037646 3.569588 4.420589 14 C 2.002465 2.381399 2.444247 2.666424 3.190791 15 H 2.444247 2.537895 2.622217 3.473387 4.037645 16 H 2.381399 3.101617 2.537896 2.771997 2.917528 6 7 8 9 10 6 C 0.000000 7 H 1.076226 0.000000 8 H 1.074437 1.800199 0.000000 9 C 2.000182 2.441732 2.379271 0.000000 10 H 2.379271 2.535200 3.099819 1.074437 0.000000 11 H 2.441732 2.619134 2.535200 1.076226 1.800199 12 C 2.665384 3.472131 2.770930 1.390490 2.127101 13 H 3.189865 4.036489 2.916451 2.122365 3.055953 14 C 3.134293 4.027429 3.440173 2.412156 2.706046 15 H 4.027675 4.993505 4.159976 3.378070 3.756363 16 H 3.440132 4.159659 4.019245 2.706189 2.557321 11 12 13 14 15 11 H 0.000000 12 C 2.129793 0.000000 13 H 2.437247 1.075831 0.000000 14 C 3.378037 1.390455 2.122400 0.000000 15 H 4.250548 2.129811 2.437356 1.076226 0.000000 16 H 3.756464 2.127178 3.056051 1.074437 1.800151 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 0.967626 1.206089 0.257348 2 1 0 0.816428 1.278549 1.318622 3 1 0 1.296394 2.125277 -0.195719 4 6 0 1.410334 -0.000032 -0.274298 5 1 0 1.805553 -0.000004 -1.274905 6 6 0 0.966545 -1.206066 0.256732 7 1 0 1.294732 -2.125270 -0.196721 8 1 0 0.815356 -1.278771 1.317991 9 6 0 -0.966550 -1.206015 -0.256953 10 1 0 -0.815361 -1.278528 -1.318225 11 1 0 -1.294741 -2.125301 0.196333 12 6 0 -1.410334 -0.000076 0.274298 13 1 0 -1.805552 -0.000230 1.274905 14 6 0 -0.967621 1.206141 -0.257127 15 1 0 -1.296384 2.125246 0.196108 16 1 0 -0.816423 1.278793 -1.318388 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5936229 4.0735031 2.4859939 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 232.1746753412 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\chairtsfcopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000015 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=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) = -231.619266956 A.U. after 9 cycles NFock= 9 Conv=0.65D-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 -0.001767279 -0.000146300 -0.000335929 2 1 0.000111921 -0.000016635 0.000026188 3 1 0.000061971 0.000001281 0.000029376 4 6 0.000176231 0.000294776 0.000000854 5 1 -0.000002164 0.000010266 -0.000000834 6 6 -0.001352250 -0.000138349 -0.000452494 7 1 -0.000017495 -0.000000989 -0.000015466 8 1 -0.000016186 -0.000004149 -0.000008226 9 6 0.001352056 -0.000138247 0.000452428 10 1 0.000016275 -0.000004054 0.000008243 11 1 0.000017535 -0.000000949 0.000015446 12 6 -0.000176123 0.000294650 -0.000000822 13 1 0.000002167 0.000010283 0.000000824 14 6 0.001767175 -0.000146328 0.000336033 15 1 -0.000061906 0.000001390 -0.000029457 16 1 -0.000111926 -0.000016645 -0.000026165 ------------------------------------------------------------------- Cartesian Forces: Max 0.001767279 RMS 0.000476386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001465877 RMS 0.000223984 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071728 RMS(Int)= 0.00014008 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.966552 1.206003 -0.256952 2 1 0 -0.815362 1.278517 -1.318223 3 1 0 -1.294741 2.125288 0.196336 4 6 0 -1.410334 0.000063 0.274298 5 1 0 -1.805553 0.000216 1.274905 6 6 0 -0.967619 -1.206153 -0.257128 7 1 0 -1.296384 -2.125259 0.196105 8 1 0 -0.816423 -1.278803 -1.318390 9 6 0 0.967625 -1.206102 0.257349 10 1 0 0.816428 -1.278559 1.318623 11 1 0 1.296393 -2.125290 -0.195716 12 6 0 1.410334 0.000019 -0.274298 13 1 0 1.805552 -0.000010 -1.274905 14 6 0 0.966546 1.206054 0.256731 15 1 0 1.294732 2.125257 -0.196724 16 1 0 0.815356 1.278761 1.317990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074437 0.000000 3 H 1.076226 1.800199 0.000000 4 C 1.390489 2.127101 2.129793 0.000000 5 H 2.122364 3.055953 2.437246 1.075831 0.000000 6 C 2.412156 2.706047 3.378037 1.390456 2.122400 7 H 3.378070 3.756363 4.250547 2.129811 2.437356 8 H 2.706187 2.557320 3.756463 2.127177 3.056050 9 C 3.134293 3.440174 4.027428 2.666423 3.190789 10 H 3.440131 4.019246 4.159656 2.771996 2.917526 11 H 4.027677 4.159980 4.993505 3.473387 4.037644 12 C 2.665386 2.770931 3.472131 2.873522 3.569588 13 H 3.189868 2.916453 4.036491 3.569588 4.420589 14 C 2.000185 2.379271 2.441733 2.665386 3.189868 15 H 2.441733 2.535197 2.619135 3.472131 4.036491 16 H 2.379271 3.099816 2.535197 2.770931 2.916453 6 7 8 9 10 6 C 0.000000 7 H 1.076226 0.000000 8 H 1.074437 1.800151 0.000000 9 C 2.002462 2.444246 2.381400 0.000000 10 H 2.381399 2.537898 3.101619 1.074437 0.000000 11 H 2.444246 2.622217 2.537899 1.076226 1.800151 12 C 2.666422 3.473386 2.771996 1.390456 2.127178 13 H 3.190788 4.037643 2.917526 2.122400 3.056051 14 C 3.134293 4.027677 3.440131 2.412156 2.706188 15 H 4.027428 4.993505 4.159656 3.378037 3.756464 16 H 3.440174 4.159979 4.019245 2.706047 2.557321 11 12 13 14 15 11 H 0.000000 12 C 2.129811 0.000000 13 H 2.437356 1.075831 0.000000 14 C 3.378070 1.390489 2.122364 0.000000 15 H 4.250548 2.129793 2.437247 1.076226 0.000000 16 H 3.756363 2.127101 3.055953 1.074437 1.800199 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 0.966552 1.206015 0.256952 2 1 0 0.815362 1.278529 1.318223 3 1 0 1.294741 2.125300 -0.196336 4 6 0 1.410334 0.000076 -0.274298 5 1 0 1.805553 0.000228 -1.274905 6 6 0 0.967619 -1.206140 0.257128 7 1 0 1.296384 -2.125247 -0.196105 8 1 0 0.816423 -1.278790 1.318390 9 6 0 -0.967625 -1.206089 -0.257349 10 1 0 -0.816428 -1.278547 -1.318623 11 1 0 -1.296393 -2.125277 0.195716 12 6 0 -1.410334 0.000032 0.274298 13 1 0 -1.805552 0.000003 1.274905 14 6 0 -0.966546 1.206066 -0.256731 15 1 0 -1.294732 2.125270 0.196725 16 1 0 -0.815356 1.278773 -1.317990 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5936229 4.0735031 2.4859939 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 232.1746753241 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\chairtsfcopt2.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=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) = -231.619266952 A.U. after 8 cycles NFock= 8 Conv=0.91D-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 -0.001352932 0.000138096 -0.000452571 2 1 -0.000016266 0.000004029 -0.000008212 3 1 -0.000017512 0.000000967 -0.000015476 4 6 0.000176232 -0.000294244 0.000000911 5 1 -0.000002162 -0.000010249 -0.000000836 6 6 -0.001766611 0.000146085 -0.000335901 7 1 0.000061988 -0.000001302 0.000029387 8 1 0.000112003 0.000016519 0.000026167 9 6 0.001766415 0.000146167 0.000335784 10 1 -0.000111915 0.000016608 -0.000026154 11 1 -0.000061949 -0.000001270 -0.000029407 12 6 -0.000176121 -0.000294371 -0.000000772 13 1 0.000002166 -0.000010232 0.000000830 14 6 0.001352826 0.000138088 0.000452623 15 1 0.000017577 0.000001084 0.000015395 16 1 0.000016260 0.000004026 0.000008231 ------------------------------------------------------------------- Cartesian Forces: Max 0.001766611 RMS 0.000476348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001465237 RMS 0.000223975 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 --- -0.04966 0.00814 0.01506 0.02076 0.02284 Eigenvalues --- 0.02373 0.03443 0.04424 0.05977 0.06144 Eigenvalues --- 0.06177 0.06563 0.06977 0.07117 0.07334 Eigenvalues --- 0.07708 0.07984 0.07993 0.08486 0.09268 Eigenvalues --- 0.09273 0.11100 0.11533 0.14683 0.14887 Eigenvalues --- 0.15066 0.16960 0.22076 0.36454 0.36454 Eigenvalues --- 0.36455 0.36455 0.36503 0.36503 0.36675 Eigenvalues --- 0.36675 0.36676 0.36680 0.43002 0.46948 Eigenvalues --- 0.47237 0.47349 Eigenvectors required to have negative eigenvalues: R9 R4 A25 A6 A18 1 0.60107 -0.58953 0.10565 0.10565 -0.10338 A12 R3 R14 R12 R6 1 -0.10338 0.10081 0.10081 -0.09985 -0.09985 RFO step: Lambda0=6.985364447D-09 Lambda=-1.25797136D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00550530 RMS(Int)= 0.00002085 Iteration 2 RMS(Cart)= 0.00001748 RMS(Int)= 0.00001468 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03039 0.00000 0.00000 -0.00010 -0.00010 2.03029 R2 2.03377 0.00000 0.00000 -0.00012 -0.00012 2.03365 R3 2.62761 0.00000 0.00000 -0.00104 -0.00104 2.62657 R4 3.77946 0.00165 0.00000 0.03851 0.03851 3.81796 R5 2.03303 0.00000 0.00000 0.00000 0.00000 2.03303 R6 2.62761 0.00000 0.00000 -0.00133 -0.00133 2.62628 R7 2.03377 0.00000 0.00000 -0.00013 -0.00013 2.03365 R8 2.03039 0.00000 0.00000 -0.00012 -0.00012 2.03028 R9 3.77945 0.00165 0.00000 0.03753 0.03753 3.81698 R10 2.03039 0.00000 0.00000 -0.00012 -0.00012 2.03028 R11 2.03377 0.00000 0.00000 -0.00013 -0.00013 2.03365 R12 2.62761 0.00000 0.00000 -0.00133 -0.00133 2.62628 R13 2.03303 0.00000 0.00000 0.00000 0.00000 2.03303 R14 2.62761 0.00000 0.00000 -0.00104 -0.00104 2.62657 R15 2.03377 0.00000 0.00000 -0.00012 -0.00012 2.03365 R16 2.03039 0.00000 0.00000 -0.00010 -0.00010 2.03029 A1 1.98367 0.00000 0.00000 0.00232 0.00230 1.98598 A2 2.07247 0.00000 0.00000 0.00217 0.00213 2.07460 A3 1.68879 0.00000 0.00000 -0.00469 -0.00469 1.68410 A4 2.07442 0.00000 0.00000 0.00263 0.00261 2.07703 A5 1.75869 0.00000 0.00000 -0.00245 -0.00245 1.75624 A6 1.78229 0.00000 0.00000 -0.00523 -0.00522 1.77707 A7 2.06294 0.00000 0.00000 -0.00033 -0.00033 2.06261 A8 2.09986 0.00000 0.00000 0.00397 0.00393 2.10378 A9 2.06294 0.00000 0.00000 -0.00037 -0.00037 2.06256 A10 2.07441 0.00000 0.00000 0.00265 0.00263 2.07704 A11 2.07247 0.00000 0.00000 0.00235 0.00230 2.07477 A12 1.78229 0.00000 0.00000 -0.00512 -0.00510 1.77719 A13 1.98367 0.00000 0.00000 0.00242 0.00239 1.98606 A14 1.75869 0.00000 0.00000 -0.00271 -0.00271 1.75598 A15 1.68880 0.00000 0.00000 -0.00506 -0.00506 1.68374 A16 1.68880 0.00000 0.00000 -0.00506 -0.00506 1.68374 A17 1.75869 0.00000 0.00000 -0.00271 -0.00271 1.75598 A18 1.78229 0.00000 0.00000 -0.00512 -0.00510 1.77719 A19 1.98367 0.00000 0.00000 0.00242 0.00239 1.98606 A20 2.07247 0.00000 0.00000 0.00235 0.00230 2.07477 A21 2.07441 0.00000 0.00000 0.00264 0.00263 2.07704 A22 2.06294 0.00000 0.00000 -0.00037 -0.00037 2.06256 A23 2.09986 0.00000 0.00000 0.00397 0.00393 2.10378 A24 2.06294 0.00000 0.00000 -0.00033 -0.00033 2.06261 A25 1.78229 0.00000 0.00000 -0.00523 -0.00522 1.77707 A26 1.75869 0.00000 0.00000 -0.00245 -0.00245 1.75624 A27 1.68879 0.00000 0.00000 -0.00470 -0.00469 1.68410 A28 2.07442 0.00000 0.00000 0.00263 0.00261 2.07703 A29 2.07247 0.00000 0.00000 0.00217 0.00213 2.07460 A30 1.98367 0.00000 0.00000 0.00232 0.00230 1.98598 D1 -2.86400 0.00000 0.00000 -0.00639 -0.00639 -2.87039 D2 0.64152 0.00000 0.00000 -0.01626 -0.01627 0.62525 D3 -0.32347 0.00000 0.00000 0.00703 0.00704 -0.31643 D4 -3.10114 0.00000 0.00000 -0.00284 -0.00284 -3.10398 D5 1.59045 0.00000 0.00000 0.00171 0.00171 1.59216 D6 -1.18722 0.00000 0.00000 -0.00817 -0.00817 -1.19539 D7 -1.15922 0.00000 0.00000 0.00023 0.00022 -1.15900 D8 0.98589 0.00000 0.00000 0.00025 0.00024 0.98613 D9 3.00543 0.00000 0.00000 0.00087 0.00085 3.00629 D10 3.10442 0.00000 0.00000 -0.00039 -0.00039 3.10403 D11 -1.03365 0.00000 0.00000 -0.00037 -0.00037 -1.03402 D12 0.98589 0.00000 0.00000 0.00025 0.00024 0.98613 D13 0.95931 0.00000 0.00000 -0.00041 -0.00042 0.95889 D14 3.10442 0.00000 0.00000 -0.00039 -0.00039 3.10403 D15 -1.15922 0.00000 0.00000 0.00023 0.00022 -1.15900 D16 3.10115 0.00000 0.00000 0.00291 0.00291 3.10405 D17 -0.64152 0.00000 0.00000 0.01687 0.01688 -0.62464 D18 1.18722 0.00000 0.00000 0.00847 0.00848 1.19570 D19 0.32348 0.00000 0.00000 -0.00697 -0.00698 0.31650 D20 2.86400 0.00000 0.00000 0.00699 0.00700 2.87099 D21 -1.59045 0.00000 0.00000 -0.00141 -0.00141 -1.59186 D22 1.15922 0.00000 0.00000 -0.00073 -0.00072 1.15850 D23 -3.10442 0.00000 0.00000 -0.00017 -0.00017 -3.10459 D24 -0.95931 0.00000 0.00000 -0.00019 -0.00018 -0.95949 D25 -0.98589 0.00000 0.00000 -0.00071 -0.00070 -0.98660 D26 1.03365 0.00000 0.00000 -0.00015 -0.00015 1.03350 D27 -3.10442 0.00000 0.00000 -0.00017 -0.00017 -3.10459 D28 -3.00544 0.00000 0.00000 -0.00126 -0.00126 -3.00669 D29 -0.98589 0.00000 0.00000 -0.00071 -0.00070 -0.98660 D30 1.15922 0.00000 0.00000 -0.00073 -0.00072 1.15850 D31 -1.59045 0.00000 0.00000 -0.00141 -0.00141 -1.59186 D32 1.18722 0.00000 0.00000 0.00847 0.00848 1.19570 D33 2.86400 0.00000 0.00000 0.00699 0.00700 2.87099 D34 -0.64152 0.00000 0.00000 0.01687 0.01688 -0.62464 D35 0.32347 0.00000 0.00000 -0.00697 -0.00698 0.31650 D36 3.10115 0.00000 0.00000 0.00291 0.00291 3.10405 D37 -1.18722 0.00000 0.00000 -0.00816 -0.00817 -1.19539 D38 -3.10114 0.00000 0.00000 -0.00284 -0.00284 -3.10398 D39 0.64152 0.00000 0.00000 -0.01626 -0.01627 0.62525 D40 1.59045 0.00000 0.00000 0.00171 0.00171 1.59216 D41 -0.32347 0.00000 0.00000 0.00703 0.00704 -0.31643 D42 -2.86400 0.00000 0.00000 -0.00639 -0.00639 -2.87039 Item Value Threshold Converged? Maximum Force 0.001655 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.018707 0.001800 NO RMS Displacement 0.005510 0.001200 NO Predicted change in Energy=-6.347426D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976337 1.206925 -0.259444 2 1 0 -0.820320 1.278993 -1.319995 3 1 0 -1.302327 2.126436 0.194820 4 6 0 -1.412580 -0.000093 0.274112 5 1 0 -1.806657 -0.000169 1.275172 6 6 0 -0.976024 -1.206856 -0.259368 7 1 0 -1.301787 -2.126464 0.194855 8 1 0 -0.819389 -1.278903 -1.319819 9 6 0 0.976029 -1.206804 0.259588 10 1 0 0.819394 -1.278659 1.320053 11 1 0 1.301796 -2.126494 -0.194467 12 6 0 1.412580 -0.000137 -0.274112 13 1 0 1.806657 -0.000394 -1.275172 14 6 0 0.976331 1.206977 0.259223 15 1 0 1.302318 2.126406 -0.195209 16 1 0 0.820314 1.279238 1.319761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074385 0.000000 3 H 1.076162 1.801431 0.000000 4 C 1.389922 2.127912 2.130861 0.000000 5 H 2.121686 3.056797 2.438023 1.075833 0.000000 6 C 2.413781 2.707142 3.379881 1.389769 2.121522 7 H 3.379910 3.758154 4.252900 2.130730 2.437849 8 H 2.707097 2.557897 3.758151 2.127874 3.056769 9 C 3.147573 3.449803 4.038018 2.676157 3.198549 10 H 3.449288 4.024934 4.166836 2.776767 2.921078 11 H 4.038043 4.167437 5.002041 3.479797 4.042719 12 C 2.676591 2.777748 3.480364 2.877860 3.572641 13 H 3.199121 2.922301 4.043521 3.572641 4.422701 14 C 2.020378 2.393130 2.458015 2.676591 3.199121 15 H 2.458015 2.547321 2.633685 3.480364 4.043521 16 H 2.393130 3.108052 2.547321 2.777748 2.922302 6 7 8 9 10 6 C 0.000000 7 H 1.076160 0.000000 8 H 1.074375 1.801473 0.000000 9 C 2.019858 2.457318 2.392332 0.000000 10 H 2.392332 2.546420 3.107175 1.074375 0.000000 11 H 2.457318 2.632530 2.546420 1.076160 1.801473 12 C 2.676157 3.479797 2.776767 1.389769 2.127874 13 H 3.198549 4.042719 2.921078 2.121522 3.056769 14 C 3.147573 4.038043 3.449288 2.413781 2.707097 15 H 4.038018 5.002041 4.166836 3.379881 3.758151 16 H 3.449803 4.167437 4.024934 2.707142 2.557897 11 12 13 14 15 11 H 0.000000 12 C 2.130730 0.000000 13 H 2.437849 1.075833 0.000000 14 C 3.379910 1.389922 2.121686 0.000000 15 H 4.252900 2.130861 2.438023 1.076162 0.000000 16 H 3.758154 2.127912 3.056797 1.074385 1.801431 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 0.977043 1.206949 0.256650 2 1 0 0.823940 1.279114 1.317619 3 1 0 1.301782 2.126419 -0.198591 4 6 0 1.411822 -0.000117 -0.277992 5 1 0 1.803147 -0.000283 -1.280130 6 6 0 0.976735 -1.206832 0.256796 7 1 0 1.301251 -2.126481 -0.198236 8 1 0 0.823015 -1.278782 1.317680 9 6 0 -0.976736 -1.206831 -0.256796 10 1 0 -0.823015 -1.278782 -1.317680 11 1 0 -1.301252 -2.126480 0.198236 12 6 0 -1.411822 -0.000116 0.277992 13 1 0 -1.803147 -0.000282 1.280130 14 6 0 -0.977042 1.206950 -0.256650 15 1 0 -1.301781 2.126420 0.198591 16 1 0 -0.823939 1.279114 -1.317619 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5860126 4.0352839 2.4710794 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 231.7156762286 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\chairtsfcopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000046 -0.001322 -0.000001 Ang= 0.15 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) = -231.619320099 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000150323 -0.000503741 0.000157102 2 1 0.000052768 -0.000044843 0.000105732 3 1 0.000078886 -0.000133114 0.000027773 4 6 0.000024112 0.000122580 -0.000348429 5 1 -0.000009560 0.000005658 0.000004798 6 6 -0.000114592 0.000380837 0.000090428 7 1 0.000063169 0.000128770 0.000013677 8 1 -0.000002508 0.000043863 0.000093580 9 6 0.000114545 0.000380782 -0.000090484 10 1 0.000002517 0.000043845 -0.000093576 11 1 -0.000063165 0.000128764 -0.000013698 12 6 -0.000024067 0.000122648 0.000348373 13 1 0.000009560 0.000005675 -0.000004804 14 6 0.000150305 -0.000503739 -0.000157004 15 1 -0.000078880 -0.000133126 -0.000027742 16 1 -0.000052767 -0.000044858 -0.000105728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000503741 RMS 0.000167906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000673558 RMS 0.000144025 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 --- -0.04975 0.00811 0.01489 0.02114 0.02281 Eigenvalues --- 0.02374 0.03443 0.04444 0.05984 0.06163 Eigenvalues --- 0.06175 0.06473 0.07005 0.07071 0.07391 Eigenvalues --- 0.07732 0.07976 0.07982 0.08521 0.09233 Eigenvalues --- 0.09240 0.11097 0.11488 0.14739 0.14768 Eigenvalues --- 0.15117 0.16955 0.22073 0.36454 0.36454 Eigenvalues --- 0.36455 0.36459 0.36503 0.36503 0.36675 Eigenvalues --- 0.36675 0.36678 0.36680 0.43010 0.46972 Eigenvalues --- 0.47237 0.47437 Eigenvectors required to have negative eigenvalues: R9 R4 A25 A6 A18 1 0.60127 -0.58855 0.10561 0.10561 -0.10361 A12 R3 R14 R12 R6 1 -0.10361 0.10082 0.10082 -0.09976 -0.09976 RFO step: Lambda0=8.429097073D-10 Lambda=-5.65313577D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00094923 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03029 -0.00010 0.00000 -0.00028 -0.00028 2.03002 R2 2.03365 -0.00013 0.00000 -0.00035 -0.00035 2.03330 R3 2.62657 -0.00067 0.00000 -0.00146 -0.00146 2.62512 R4 3.81796 -0.00003 0.00000 0.00077 0.00077 3.81874 R5 2.03303 0.00001 0.00000 0.00002 0.00002 2.03305 R6 2.62628 -0.00054 0.00000 -0.00120 -0.00120 2.62508 R7 2.03365 -0.00012 0.00000 -0.00035 -0.00035 2.03330 R8 2.03028 -0.00010 0.00000 -0.00027 -0.00027 2.03001 R9 3.81698 0.00005 0.00000 0.00103 0.00103 3.81801 R10 2.03028 -0.00010 0.00000 -0.00027 -0.00027 2.03001 R11 2.03365 -0.00012 0.00000 -0.00035 -0.00035 2.03330 R12 2.62628 -0.00054 0.00000 -0.00120 -0.00120 2.62508 R13 2.03303 0.00001 0.00000 0.00002 0.00002 2.03305 R14 2.62657 -0.00067 0.00000 -0.00146 -0.00146 2.62512 R15 2.03365 -0.00013 0.00000 -0.00035 -0.00035 2.03330 R16 2.03029 -0.00010 0.00000 -0.00028 -0.00028 2.03002 A1 1.98598 0.00005 0.00000 0.00066 0.00066 1.98664 A2 2.07460 0.00005 0.00000 0.00014 0.00014 2.07474 A3 1.68410 -0.00010 0.00000 -0.00089 -0.00089 1.68321 A4 2.07703 -0.00008 0.00000 -0.00025 -0.00025 2.07678 A5 1.75624 -0.00003 0.00000 -0.00066 -0.00066 1.75558 A6 1.77707 0.00009 0.00000 0.00054 0.00054 1.77761 A7 2.06261 0.00005 0.00000 0.00041 0.00041 2.06302 A8 2.10378 -0.00014 0.00000 -0.00112 -0.00112 2.10266 A9 2.06256 0.00006 0.00000 0.00050 0.00050 2.06307 A10 2.07704 -0.00007 0.00000 -0.00022 -0.00022 2.07682 A11 2.07477 0.00003 0.00000 -0.00005 -0.00005 2.07473 A12 1.77719 0.00005 0.00000 0.00053 0.00053 1.77772 A13 1.98606 0.00004 0.00000 0.00054 0.00054 1.98660 A14 1.75598 -0.00001 0.00000 -0.00050 -0.00050 1.75548 A15 1.68374 -0.00005 0.00000 -0.00054 -0.00054 1.68320 A16 1.68374 -0.00005 0.00000 -0.00054 -0.00054 1.68320 A17 1.75598 -0.00001 0.00000 -0.00050 -0.00050 1.75548 A18 1.77719 0.00005 0.00000 0.00053 0.00053 1.77772 A19 1.98606 0.00004 0.00000 0.00054 0.00054 1.98660 A20 2.07477 0.00003 0.00000 -0.00005 -0.00005 2.07473 A21 2.07704 -0.00007 0.00000 -0.00022 -0.00022 2.07682 A22 2.06256 0.00006 0.00000 0.00050 0.00050 2.06307 A23 2.10378 -0.00014 0.00000 -0.00112 -0.00112 2.10266 A24 2.06261 0.00005 0.00000 0.00041 0.00041 2.06302 A25 1.77707 0.00009 0.00000 0.00054 0.00054 1.77761 A26 1.75624 -0.00003 0.00000 -0.00066 -0.00066 1.75558 A27 1.68410 -0.00010 0.00000 -0.00089 -0.00089 1.68321 A28 2.07703 -0.00008 0.00000 -0.00025 -0.00025 2.07678 A29 2.07460 0.00005 0.00000 0.00014 0.00014 2.07474 A30 1.98598 0.00005 0.00000 0.00066 0.00066 1.98664 D1 -2.87039 -0.00004 0.00000 -0.00077 -0.00077 -2.87116 D2 0.62525 0.00003 0.00000 -0.00023 -0.00023 0.62501 D3 -0.31643 0.00002 0.00000 0.00047 0.00047 -0.31596 D4 -3.10398 0.00009 0.00000 0.00100 0.00100 -3.10298 D5 1.59216 0.00001 0.00000 -0.00008 -0.00008 1.59207 D6 -1.19539 0.00008 0.00000 0.00045 0.00045 -1.19494 D7 -1.15900 0.00006 0.00000 0.00100 0.00100 -1.15800 D8 0.98613 0.00000 0.00000 0.00068 0.00068 0.98682 D9 3.00629 0.00002 0.00000 0.00099 0.00100 3.00728 D10 3.10403 0.00004 0.00000 0.00069 0.00069 3.10472 D11 -1.03402 -0.00002 0.00000 0.00037 0.00037 -1.03365 D12 0.98613 0.00000 0.00000 0.00068 0.00068 0.98682 D13 0.95889 0.00010 0.00000 0.00101 0.00101 0.95990 D14 3.10403 0.00004 0.00000 0.00069 0.00069 3.10472 D15 -1.15900 0.00006 0.00000 0.00100 0.00100 -1.15800 D16 3.10405 -0.00008 0.00000 -0.00097 -0.00097 3.10309 D17 -0.62464 -0.00006 0.00000 -0.00029 -0.00029 -0.62493 D18 1.19570 -0.00008 0.00000 -0.00062 -0.00062 1.19508 D19 0.31650 -0.00001 0.00000 -0.00041 -0.00041 0.31608 D20 2.87099 0.00001 0.00000 0.00026 0.00026 2.87125 D21 -1.59186 -0.00001 0.00000 -0.00007 -0.00007 -1.59192 D22 1.15850 -0.00006 0.00000 -0.00068 -0.00068 1.15782 D23 -3.10459 -0.00003 0.00000 -0.00036 -0.00036 -3.10496 D24 -0.95949 -0.00009 0.00000 -0.00060 -0.00060 -0.96009 D25 -0.98660 0.00000 0.00000 -0.00044 -0.00044 -0.98704 D26 1.03350 0.00002 0.00000 -0.00013 -0.00013 1.03336 D27 -3.10459 -0.00003 0.00000 -0.00036 -0.00036 -3.10496 D28 -3.00669 -0.00003 0.00000 -0.00076 -0.00076 -3.00745 D29 -0.98660 0.00000 0.00000 -0.00044 -0.00044 -0.98704 D30 1.15850 -0.00006 0.00000 -0.00068 -0.00068 1.15782 D31 -1.59186 -0.00001 0.00000 -0.00007 -0.00007 -1.59192 D32 1.19570 -0.00008 0.00000 -0.00062 -0.00062 1.19508 D33 2.87099 0.00001 0.00000 0.00026 0.00026 2.87125 D34 -0.62464 -0.00006 0.00000 -0.00029 -0.00029 -0.62493 D35 0.31650 -0.00001 0.00000 -0.00041 -0.00041 0.31608 D36 3.10405 -0.00008 0.00000 -0.00097 -0.00097 3.10309 D37 -1.19539 0.00008 0.00000 0.00045 0.00045 -1.19494 D38 -3.10398 0.00009 0.00000 0.00100 0.00100 -3.10298 D39 0.62525 0.00003 0.00000 -0.00023 -0.00023 0.62501 D40 1.59216 0.00001 0.00000 -0.00008 -0.00008 1.59207 D41 -0.31643 0.00002 0.00000 0.00047 0.00047 -0.31596 D42 -2.87039 -0.00004 0.00000 -0.00077 -0.00077 -2.87116 Item Value Threshold Converged? Maximum Force 0.000674 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.002975 0.001800 NO RMS Displacement 0.000949 0.001200 YES Predicted change in Energy=-2.825852D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976565 1.205883 -0.259380 2 1 0 -0.819736 1.277419 -1.319699 3 1 0 -1.301743 2.125445 0.194920 4 6 0 -1.413346 -0.000014 0.274263 5 1 0 -1.807555 0.000054 1.275283 6 6 0 -0.976355 -1.205903 -0.259181 7 1 0 -1.301429 -2.125475 0.195174 8 1 0 -0.819441 -1.277542 -1.319475 9 6 0 0.976360 -1.205851 0.259401 10 1 0 0.819446 -1.277297 1.319708 11 1 0 1.301438 -2.125505 -0.194786 12 6 0 1.413346 -0.000058 -0.274263 13 1 0 1.807555 -0.000171 -1.275283 14 6 0 0.976560 1.205935 0.259160 15 1 0 1.301734 2.125415 -0.195308 16 1 0 0.819730 1.277664 1.319465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074239 0.000000 3 H 1.075976 1.801541 0.000000 4 C 1.389151 2.127187 2.129866 0.000000 5 H 2.121264 3.056367 2.437277 1.075845 0.000000 6 C 2.411786 2.704831 3.377864 1.389133 2.121275 7 H 3.377884 3.755869 4.250920 2.129874 2.437350 8 H 2.704790 2.554961 3.755839 2.127158 3.056369 9 C 3.146349 3.447629 4.036266 2.676744 3.199439 10 H 3.447515 4.022432 4.164523 2.776647 2.921427 11 H 4.036287 4.164696 4.999900 3.479622 4.042888 12 C 2.676975 2.776965 3.479886 2.879422 3.574255 13 H 3.199680 2.921791 4.043202 3.574255 4.424298 14 C 2.020788 2.392610 2.457701 2.676975 3.199680 15 H 2.457701 2.546367 2.632560 3.479886 4.043202 16 H 2.392610 3.106933 2.546367 2.776966 2.921791 6 7 8 9 10 6 C 0.000000 7 H 1.075976 0.000000 8 H 1.074233 1.801517 0.000000 9 C 2.020401 2.457266 2.392256 0.000000 10 H 2.392256 2.545995 3.106643 1.074233 0.000000 11 H 2.457266 2.631916 2.545995 1.075976 1.801517 12 C 2.676744 3.479622 2.776647 1.389133 2.127158 13 H 3.199439 4.042888 2.921427 2.121275 3.056369 14 C 3.146349 4.036287 3.447515 2.411786 2.704790 15 H 4.036266 4.999900 4.164523 3.377864 3.755839 16 H 3.447629 4.164696 4.022432 2.704831 2.554961 11 12 13 14 15 11 H 0.000000 12 C 2.129874 0.000000 13 H 2.437350 1.075845 0.000000 14 C 3.377884 1.389151 2.121264 0.000000 15 H 4.250920 2.129866 2.437277 1.075976 0.000000 16 H 3.755869 2.127187 3.056367 1.074239 1.801541 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 0.977208 1.205910 0.256826 2 1 0 0.823031 1.277542 1.317527 3 1 0 1.301247 2.125431 -0.198370 4 6 0 1.412656 -0.000035 -0.277798 5 1 0 1.804359 -0.000057 -1.279801 6 6 0 0.977003 -1.205876 0.256848 7 1 0 1.300942 -2.125489 -0.198235 8 1 0 0.822742 -1.277419 1.317537 9 6 0 -0.977003 -1.205876 -0.256848 10 1 0 -0.822742 -1.277419 -1.317537 11 1 0 -1.300941 -2.125489 0.198235 12 6 0 -1.412656 -0.000035 0.277798 13 1 0 -1.804359 -0.000057 1.279801 14 6 0 -0.977208 1.205910 -0.256826 15 1 0 -1.301247 2.125431 0.198370 16 1 0 -0.823032 1.277542 -1.317527 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5922902 4.0328883 2.4719284 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 231.7694716462 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\pw1413\Desktop\Y3Comp lab- Transition states- Files\chairtsfcopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000097 0.000000 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) = -231.619322204 A.U. after 10 cycles NFock= 10 Conv=0.26D-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 -0.000050700 0.000118912 0.000025058 2 1 0.000014409 0.000006838 0.000007752 3 1 0.000040989 0.000042141 -0.000010006 4 6 0.000055729 0.000064124 -0.000004989 5 1 -0.000008269 -0.000002573 -0.000007970 6 6 0.000012557 -0.000182866 0.000004546 7 1 0.000027461 -0.000039350 -0.000011644 8 1 -0.000005514 -0.000007225 -0.000002283 9 6 -0.000012561 -0.000182862 -0.000004515 10 1 0.000005517 -0.000007224 0.000002284 11 1 -0.000027459 -0.000039348 0.000011652 12 6 -0.000055722 0.000064117 0.000004976 13 1 0.000008268 -0.000002572 0.000007972 14 6 0.000050692 0.000118908 -0.000025077 15 1 -0.000040986 0.000042143 0.000009998 16 1 -0.000014410 0.000006838 -0.000007753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182866 RMS 0.000051934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000196060 RMS 0.000044209 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.05002 0.00496 0.01043 0.02091 0.02281 Eigenvalues --- 0.02376 0.03445 0.04443 0.04926 0.05982 Eigenvalues --- 0.06161 0.06175 0.07003 0.07065 0.07499 Eigenvalues --- 0.07732 0.07981 0.07987 0.08509 0.09204 Eigenvalues --- 0.09234 0.11094 0.11490 0.14733 0.15111 Eigenvalues --- 0.16951 0.17422 0.22074 0.36454 0.36454 Eigenvalues --- 0.36455 0.36499 0.36503 0.36531 0.36641 Eigenvalues --- 0.36675 0.36675 0.36682 0.43017 0.46871 Eigenvalues --- 0.47237 0.52378 Eigenvectors required to have negative eigenvalues: R4 R9 A18 A12 D3 1 -0.59673 0.58884 -0.10519 -0.10519 -0.10495 D41 A6 A25 D38 D4 1 -0.10495 0.10446 0.10446 -0.10412 -0.10412 RFO step: Lambda0=1.113226354D-08 Lambda=-6.30990911D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045586 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03002 -0.00001 0.00000 -0.00003 -0.00003 2.02998 R2 2.03330 0.00002 0.00000 0.00003 0.00003 2.03333 R3 2.62512 0.00013 0.00000 0.00027 0.00027 2.62538 R4 3.81874 -0.00004 0.00000 -0.00007 -0.00007 3.81866 R5 2.03305 0.00000 0.00000 -0.00001 -0.00001 2.03304 R6 2.62508 0.00020 0.00000 0.00029 0.00029 2.62537 R7 2.03330 0.00002 0.00000 0.00003 0.00003 2.03333 R8 2.03001 0.00000 0.00000 -0.00002 -0.00002 2.02998 R9 3.81801 -0.00004 0.00000 0.00092 0.00092 3.81893 R10 2.03001 0.00000 0.00000 -0.00002 -0.00002 2.02998 R11 2.03330 0.00002 0.00000 0.00003 0.00003 2.03333 R12 2.62508 0.00020 0.00000 0.00029 0.00029 2.62537 R13 2.03305 0.00000 0.00000 -0.00001 -0.00001 2.03304 R14 2.62512 0.00013 0.00000 0.00027 0.00027 2.62538 R15 2.03330 0.00002 0.00000 0.00003 0.00003 2.03333 R16 2.03002 -0.00001 0.00000 -0.00003 -0.00003 2.02998 A1 1.98664 -0.00001 0.00000 0.00007 0.00007 1.98671 A2 2.07474 -0.00002 0.00000 -0.00023 -0.00023 2.07451 A3 1.68321 0.00000 0.00000 -0.00029 -0.00029 1.68292 A4 2.07678 0.00006 0.00000 0.00067 0.00067 2.07746 A5 1.75558 -0.00003 0.00000 -0.00054 -0.00054 1.75504 A6 1.77761 -0.00002 0.00000 -0.00013 -0.00013 1.77748 A7 2.06302 -0.00003 0.00000 -0.00012 -0.00012 2.06290 A8 2.10266 0.00007 0.00000 0.00037 0.00037 2.10303 A9 2.06307 -0.00004 0.00000 -0.00013 -0.00013 2.06293 A10 2.07682 0.00006 0.00000 0.00058 0.00058 2.07740 A11 2.07473 -0.00003 0.00000 -0.00020 -0.00020 2.07452 A12 1.77772 -0.00003 0.00000 -0.00012 -0.00012 1.77761 A13 1.98660 -0.00002 0.00000 0.00005 0.00005 1.98666 A14 1.75548 -0.00002 0.00000 -0.00039 -0.00039 1.75509 A15 1.68320 0.00002 0.00000 -0.00029 -0.00029 1.68291 A16 1.68320 0.00002 0.00000 -0.00029 -0.00029 1.68291 A17 1.75548 -0.00002 0.00000 -0.00039 -0.00039 1.75509 A18 1.77772 -0.00003 0.00000 -0.00012 -0.00012 1.77761 A19 1.98660 -0.00002 0.00000 0.00005 0.00005 1.98666 A20 2.07473 -0.00003 0.00000 -0.00020 -0.00020 2.07452 A21 2.07682 0.00006 0.00000 0.00058 0.00058 2.07740 A22 2.06307 -0.00004 0.00000 -0.00013 -0.00013 2.06293 A23 2.10266 0.00007 0.00000 0.00037 0.00037 2.10303 A24 2.06302 -0.00003 0.00000 -0.00012 -0.00012 2.06290 A25 1.77761 -0.00002 0.00000 -0.00013 -0.00013 1.77748 A26 1.75558 -0.00003 0.00000 -0.00054 -0.00054 1.75504 A27 1.68321 0.00000 0.00000 -0.00029 -0.00029 1.68292 A28 2.07678 0.00006 0.00000 0.00067 0.00067 2.07746 A29 2.07474 -0.00002 0.00000 -0.00023 -0.00023 2.07451 A30 1.98664 -0.00001 0.00000 0.00007 0.00007 1.98671 D1 -2.87116 -0.00001 0.00000 -0.00052 -0.00052 -2.87168 D2 0.62501 -0.00003 0.00000 -0.00084 -0.00084 0.62418 D3 -0.31596 0.00003 0.00000 0.00045 0.00045 -0.31551 D4 -3.10298 0.00001 0.00000 0.00013 0.00013 -3.10285 D5 1.59207 0.00000 0.00000 -0.00001 -0.00001 1.59207 D6 -1.19494 -0.00001 0.00000 -0.00033 -0.00033 -1.19527 D7 -1.15800 -0.00003 0.00000 0.00055 0.00055 -1.15745 D8 0.98682 0.00001 0.00000 0.00104 0.00104 0.98785 D9 3.00728 -0.00001 0.00000 0.00092 0.00092 3.00820 D10 3.10472 -0.00001 0.00000 0.00067 0.00067 3.10538 D11 -1.03365 0.00003 0.00000 0.00115 0.00115 -1.03249 D12 0.98682 0.00001 0.00000 0.00104 0.00104 0.98785 D13 0.95990 -0.00006 0.00000 0.00018 0.00018 0.96008 D14 3.10472 -0.00001 0.00000 0.00067 0.00067 3.10538 D15 -1.15800 -0.00003 0.00000 0.00055 0.00055 -1.15745 D16 3.10309 0.00000 0.00000 -0.00049 -0.00049 3.10259 D17 -0.62493 0.00002 0.00000 0.00031 0.00031 -0.62462 D18 1.19508 0.00002 0.00000 -0.00019 -0.00019 1.19490 D19 0.31608 -0.00002 0.00000 -0.00082 -0.00082 0.31527 D20 2.87125 0.00000 0.00000 -0.00001 -0.00001 2.87124 D21 -1.59192 0.00000 0.00000 -0.00051 -0.00051 -1.59243 D22 1.15782 0.00003 0.00000 0.00046 0.00046 1.15828 D23 -3.10496 0.00002 0.00000 0.00035 0.00035 -3.10461 D24 -0.96009 0.00006 0.00000 0.00080 0.00080 -0.95929 D25 -0.98704 -0.00001 0.00000 0.00001 0.00001 -0.98703 D26 1.03336 -0.00002 0.00000 -0.00009 -0.00009 1.03327 D27 -3.10496 0.00002 0.00000 0.00035 0.00035 -3.10461 D28 -3.00745 0.00001 0.00000 0.00012 0.00012 -3.00733 D29 -0.98704 -0.00001 0.00000 0.00001 0.00001 -0.98703 D30 1.15782 0.00003 0.00000 0.00046 0.00046 1.15828 D31 -1.59192 0.00000 0.00000 -0.00051 -0.00051 -1.59243 D32 1.19508 0.00002 0.00000 -0.00019 -0.00019 1.19490 D33 2.87125 0.00000 0.00000 -0.00001 -0.00001 2.87124 D34 -0.62493 0.00002 0.00000 0.00031 0.00031 -0.62462 D35 0.31608 -0.00002 0.00000 -0.00082 -0.00082 0.31527 D36 3.10309 0.00000 0.00000 -0.00049 -0.00049 3.10259 D37 -1.19494 -0.00001 0.00000 -0.00033 -0.00033 -1.19527 D38 -3.10298 0.00001 0.00000 0.00013 0.00013 -3.10285 D39 0.62501 -0.00003 0.00000 -0.00084 -0.00084 0.62418 D40 1.59207 0.00000 0.00000 -0.00001 -0.00001 1.59207 D41 -0.31596 0.00003 0.00000 0.00045 0.00045 -0.31551 D42 -2.87116 -0.00001 0.00000 -0.00052 -0.00052 -2.87168 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.001236 0.001800 YES RMS Displacement 0.000456 0.001200 YES Predicted change in Energy=-3.099450D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3892 -DE/DX = 0.0001 ! ! R4 R(1,14) 2.0208 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0758 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3891 -DE/DX = 0.0002 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,9) 2.0204 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R11 R(9,11) 1.076 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3891 -DE/DX = 0.0002 ! ! R13 R(12,13) 1.0758 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3892 -DE/DX = 0.0001 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.826 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8739 -DE/DX = 0.0 ! ! A3 A(2,1,14) 96.4406 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.9908 -DE/DX = 0.0001 ! ! A5 A(3,1,14) 100.5873 -DE/DX = 0.0 ! ! A6 A(4,1,14) 101.8496 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.2024 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.4736 -DE/DX = 0.0001 ! ! A9 A(5,4,6) 118.205 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.993 -DE/DX = 0.0001 ! ! A11 A(4,6,8) 118.8731 -DE/DX = 0.0 ! ! A12 A(4,6,9) 101.856 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.824 -DE/DX = 0.0 ! ! A14 A(7,6,9) 100.5815 -DE/DX = 0.0 ! ! A15 A(8,6,9) 96.4402 -DE/DX = 0.0 ! ! A16 A(6,9,10) 96.4402 -DE/DX = 0.0 ! ! A17 A(6,9,11) 100.5815 -DE/DX = 0.0 ! ! A18 A(6,9,12) 101.856 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.824 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.8731 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.993 -DE/DX = 0.0001 ! ! A22 A(9,12,13) 118.205 -DE/DX = 0.0 ! ! A23 A(9,12,14) 120.4736 -DE/DX = 0.0001 ! ! A24 A(13,12,14) 118.2024 -DE/DX = 0.0 ! ! A25 A(1,14,12) 101.8496 -DE/DX = 0.0 ! ! A26 A(1,14,15) 100.5873 -DE/DX = 0.0 ! ! A27 A(1,14,16) 96.4406 -DE/DX = 0.0 ! ! A28 A(12,14,15) 118.9908 -DE/DX = 0.0001 ! ! A29 A(12,14,16) 118.8739 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.826 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -164.5054 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 35.8106 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -18.1034 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -177.7874 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 91.2191 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -68.4649 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) -66.3487 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 56.5405 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 172.3045 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) 177.8872 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -59.2236 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 56.5405 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) 54.998 -DE/DX = -0.0001 ! ! D14 D(4,1,14,15) 177.8872 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -66.3487 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 177.7938 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -35.8057 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) 68.4731 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) 18.1102 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) 164.5107 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) -91.2104 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) 66.3384 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) -177.9009 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) -55.0091 -DE/DX = 0.0001 ! ! D25 D(7,6,9,10) -56.5534 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) 59.2073 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) -177.9009 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) -172.3141 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) -56.5534 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) 66.3384 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) -91.2104 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) 68.4731 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 164.5108 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) -35.8057 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 18.1102 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 177.7938 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) -68.4649 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) -177.7874 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) 35.8106 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) 91.2191 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -18.1034 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) -164.5054 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976565 1.205883 -0.259380 2 1 0 -0.819736 1.277419 -1.319699 3 1 0 -1.301743 2.125445 0.194920 4 6 0 -1.413346 -0.000014 0.274263 5 1 0 -1.807555 0.000054 1.275283 6 6 0 -0.976355 -1.205903 -0.259181 7 1 0 -1.301429 -2.125475 0.195174 8 1 0 -0.819441 -1.277542 -1.319475 9 6 0 0.976360 -1.205851 0.259401 10 1 0 0.819446 -1.277297 1.319708 11 1 0 1.301438 -2.125505 -0.194786 12 6 0 1.413346 -0.000058 -0.274263 13 1 0 1.807555 -0.000171 -1.275283 14 6 0 0.976560 1.205935 0.259160 15 1 0 1.301734 2.125415 -0.195308 16 1 0 0.819730 1.277664 1.319465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074239 0.000000 3 H 1.075976 1.801541 0.000000 4 C 1.389151 2.127187 2.129866 0.000000 5 H 2.121264 3.056367 2.437277 1.075845 0.000000 6 C 2.411786 2.704831 3.377864 1.389133 2.121275 7 H 3.377884 3.755869 4.250920 2.129874 2.437350 8 H 2.704790 2.554961 3.755839 2.127158 3.056369 9 C 3.146349 3.447629 4.036266 2.676744 3.199439 10 H 3.447515 4.022432 4.164523 2.776647 2.921427 11 H 4.036287 4.164696 4.999900 3.479622 4.042888 12 C 2.676975 2.776965 3.479886 2.879422 3.574255 13 H 3.199680 2.921791 4.043202 3.574255 4.424298 14 C 2.020788 2.392610 2.457701 2.676975 3.199680 15 H 2.457701 2.546367 2.632560 3.479886 4.043202 16 H 2.392610 3.106933 2.546367 2.776966 2.921791 6 7 8 9 10 6 C 0.000000 7 H 1.075976 0.000000 8 H 1.074233 1.801517 0.000000 9 C 2.020401 2.457266 2.392256 0.000000 10 H 2.392256 2.545995 3.106643 1.074233 0.000000 11 H 2.457266 2.631916 2.545995 1.075976 1.801517 12 C 2.676744 3.479622 2.776647 1.389133 2.127158 13 H 3.199439 4.042888 2.921427 2.121275 3.056369 14 C 3.146349 4.036287 3.447515 2.411786 2.704790 15 H 4.036266 4.999900 4.164523 3.377864 3.755839 16 H 3.447629 4.164696 4.022432 2.704831 2.554961 11 12 13 14 15 11 H 0.000000 12 C 2.129874 0.000000 13 H 2.437350 1.075845 0.000000 14 C 3.377884 1.389151 2.121264 0.000000 15 H 4.250920 2.129866 2.437277 1.075976 0.000000 16 H 3.755869 2.127187 3.056367 1.074239 1.801541 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 0.977208 1.205910 0.256826 2 1 0 0.823031 1.277542 1.317527 3 1 0 1.301247 2.125431 -0.198370 4 6 0 1.412656 -0.000035 -0.277798 5 1 0 1.804359 -0.000057 -1.279801 6 6 0 0.977003 -1.205876 0.256848 7 1 0 1.300942 -2.125489 -0.198235 8 1 0 0.822742 -1.277419 1.317537 9 6 0 -0.977003 -1.205876 -0.256848 10 1 0 -0.822742 -1.277419 -1.317537 11 1 0 -1.300941 -2.125489 0.198235 12 6 0 -1.412656 -0.000035 0.277798 13 1 0 -1.804359 -0.000057 1.279801 14 6 0 -0.977208 1.205910 -0.256826 15 1 0 -1.301247 2.125431 0.198370 16 1 0 -0.823032 1.277542 -1.317527 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5922902 4.0328883 2.4719284 ********************************************************************** 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 -- -11.17059 -11.16997 -11.16989 -11.16968 -11.15032 Alpha occ. eigenvalues -- -11.15031 -1.10060 -1.03234 -0.95518 -0.87204 Alpha occ. eigenvalues -- -0.76456 -0.74767 -0.65475 -0.63084 -0.60683 Alpha occ. eigenvalues -- -0.57221 -0.52882 -0.50797 -0.50755 -0.50291 Alpha occ. eigenvalues -- -0.47910 -0.33708 -0.28112 Alpha virt. eigenvalues -- 0.14417 0.20676 0.28003 0.28804 0.30976 Alpha virt. eigenvalues -- 0.32780 0.33093 0.34107 0.37759 0.38026 Alpha virt. eigenvalues -- 0.38459 0.38827 0.41870 0.53024 0.53988 Alpha virt. eigenvalues -- 0.57313 0.57352 0.88005 0.88854 0.89362 Alpha virt. eigenvalues -- 0.93587 0.97946 0.98266 1.06962 1.07134 Alpha virt. eigenvalues -- 1.07504 1.09174 1.12124 1.14696 1.20027 Alpha virt. eigenvalues -- 1.26127 1.28961 1.29577 1.31552 1.33174 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40629 1.41951 1.43384 Alpha virt. eigenvalues -- 1.45966 1.48870 1.61259 1.62722 1.67724 Alpha virt. eigenvalues -- 1.77720 1.95844 2.00057 2.28230 2.30809 Alpha virt. eigenvalues -- 2.75452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373079 0.397107 0.387662 0.438467 -0.042358 -0.113023 2 H 0.397107 0.474377 -0.024069 -0.049748 0.002274 0.000549 3 H 0.387662 -0.024069 0.471794 -0.044524 -0.002381 0.003393 4 C 0.438467 -0.049748 -0.044524 5.303859 0.407709 0.438334 5 H -0.042358 0.002274 -0.002381 0.407709 0.468667 -0.042361 6 C -0.113023 0.000549 0.003393 0.438334 -0.042361 5.373265 7 H 0.003393 -0.000042 -0.000062 -0.044516 -0.002380 0.387662 8 H 0.000549 0.001858 -0.000042 -0.049743 0.002274 0.397108 9 C -0.018464 0.000461 0.000187 -0.055809 0.000215 0.093411 10 H 0.000461 -0.000005 -0.000011 -0.006389 0.000398 -0.021008 11 H 0.000187 -0.000011 0.000000 0.001082 -0.000016 -0.010553 12 C -0.055760 -0.006385 0.001080 -0.052576 0.000010 -0.055809 13 H 0.000215 0.000397 -0.000016 0.000010 0.000004 0.000215 14 C 0.093300 -0.020980 -0.010529 -0.055760 0.000215 -0.018464 15 H -0.010529 -0.000561 -0.000291 0.001080 -0.000016 0.000187 16 H -0.020980 0.000957 -0.000561 -0.006385 0.000397 0.000461 7 8 9 10 11 12 1 C 0.003393 0.000549 -0.018464 0.000461 0.000187 -0.055760 2 H -0.000042 0.001858 0.000461 -0.000005 -0.000011 -0.006385 3 H -0.000062 -0.000042 0.000187 -0.000011 0.000000 0.001080 4 C -0.044516 -0.049743 -0.055809 -0.006389 0.001082 -0.052576 5 H -0.002380 0.002274 0.000215 0.000398 -0.000016 0.000010 6 C 0.387662 0.397108 0.093411 -0.021008 -0.010553 -0.055809 7 H 0.471785 -0.024064 -0.010553 -0.000562 -0.000292 0.001082 8 H -0.024064 0.474378 -0.021008 0.000959 -0.000562 -0.006389 9 C -0.010553 -0.021008 5.373265 0.397108 0.387662 0.438334 10 H -0.000562 0.000959 0.397108 0.474378 -0.024064 -0.049743 11 H -0.000292 -0.000562 0.387662 -0.024064 0.471785 -0.044516 12 C 0.001082 -0.006389 0.438334 -0.049743 -0.044516 5.303859 13 H -0.000016 0.000398 -0.042361 0.002274 -0.002380 0.407709 14 C 0.000187 0.000461 -0.113023 0.000549 0.003393 0.438467 15 H 0.000000 -0.000011 0.003393 -0.000042 -0.000062 -0.044524 16 H -0.000011 -0.000005 0.000549 0.001858 -0.000042 -0.049748 13 14 15 16 1 C 0.000215 0.093300 -0.010529 -0.020980 2 H 0.000397 -0.020980 -0.000561 0.000957 3 H -0.000016 -0.010529 -0.000291 -0.000561 4 C 0.000010 -0.055760 0.001080 -0.006385 5 H 0.000004 0.000215 -0.000016 0.000397 6 C 0.000215 -0.018464 0.000187 0.000461 7 H -0.000016 0.000187 0.000000 -0.000011 8 H 0.000398 0.000461 -0.000011 -0.000005 9 C -0.042361 -0.113023 0.003393 0.000549 10 H 0.002274 0.000549 -0.000042 0.001858 11 H -0.002380 0.003393 -0.000062 -0.000042 12 C 0.407709 0.438467 -0.044524 -0.049748 13 H 0.468667 -0.042358 -0.002381 0.002274 14 C -0.042358 5.373079 0.387662 0.397107 15 H -0.002381 0.387662 0.471794 -0.024069 16 H 0.002274 0.397107 -0.024069 0.474377 Mulliken charges: 1 1 C -0.433307 2 H 0.223820 3 H 0.218370 4 C -0.225091 5 H 0.207349 6 C -0.433368 7 H 0.218388 8 H 0.223838 9 C -0.433368 10 H 0.223838 11 H 0.218388 12 C -0.225091 13 H 0.207349 14 C -0.433307 15 H 0.218370 16 H 0.223820 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008883 4 C -0.017742 6 C 0.008859 9 C 0.008859 12 C -0.017742 14 C 0.008883 Electronic spatial extent (au): = 569.8451 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3703 YY= -35.6485 ZZ= -36.8740 XY= 0.0000 XZ= -2.0257 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4060 YY= 3.3157 ZZ= 2.0903 XY= 0.0000 XZ= -2.0257 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0009 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0015 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0006 YYZ= 0.0000 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6834 YYYY= -308.1341 ZZZZ= -86.5035 XXXY= 0.0000 XXXZ= -13.2406 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6566 ZZZY= 0.0000 XXYY= -111.4608 XXZZ= -73.4695 YYZZ= -68.8106 XXYZ= 0.0000 YYXZ= -4.0245 ZZXY= 0.0000 N-N= 2.317694716462D+02 E-N=-1.001881183609D+03 KE= 2.312282576498D+02 1|1| IMPERIAL COLLEGE-CHWS-284|FTS|RHF|3-21G|C6H10|PW1413|04-Feb-2016| 0||# opt=(ts,modredundant) freq rhf/3-21g geom=connectivity genchk||ch airtsfcopt2||0,1|C,-0.9765653897,1.2058832991,-0.2593802378|H,-0.81973 55332,1.2774189114,-1.3196987821|H,-1.3017434953,2.125445249,0.1949196 159|C,-1.4133462827,-0.0000141922,0.2742631637|H,-1.8075554147,0.00005 44302,1.2752833562|C,-0.9763546746,-1.2059025414,-0.259181027|H,-1.301 4288868,-2.1254745076,0.1951737586|H,-0.8194406078,-1.2775416749,-1.31 9474562|C,0.9763597721,-1.2058509666,0.2594012919|H,0.8194459945,-1.27 72971107,1.3197078918|H,1.3014379381,-2.1255045059,-0.1947855265|C,1.4 133461586,-0.0000581869,-0.2742631734|H,1.8075552815,-0.000170725,-1.2 752833685|C,0.9765600855,1.2059348813,0.2591599377|H,1.3017341886,2.12 54152308,-0.1953079065|H,0.819729936,1.2776635095,1.3194653981||Versio n=EM64W-G09RevD.01|State=1-A|HF=-231.6193222|RMSD=2.594e-009|RMSF=5.19 3e-005|Dipole=0.,-0.0000646,0.|Quadrupole=-4.0116711,2.4651681,1.54650 3,-0.0001528,-1.5199863,-0.0000872|PG=C01 [X(C6H10)]||@ It takes a long time to grow an old friend. -- John Leonard Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 04 13:42:33 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=5,11=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\pw1413\Desktop\Y3Comp lab- Transition states- Files\chairtsfcopt2.chk" ------------- chairtsfcopt2 ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9765653897,1.2058832991,-0.2593802378 H,0,-0.8197355332,1.2774189114,-1.3196987821 H,0,-1.3017434953,2.125445249,0.1949196159 C,0,-1.4133462827,-0.0000141922,0.2742631637 H,0,-1.8075554147,0.0000544302,1.2752833562 C,0,-0.9763546746,-1.2059025414,-0.259181027 H,0,-1.3014288868,-2.1254745076,0.1951737586 H,0,-0.8194406078,-1.2775416749,-1.319474562 C,0,0.9763597721,-1.2058509666,0.2594012919 H,0,0.8194459945,-1.2772971107,1.3197078918 H,0,1.3014379381,-2.1255045059,-0.1947855265 C,0,1.4133461586,-0.0000581869,-0.2742631734 H,0,1.8075552815,-0.000170725,-1.2752833685 C,0,0.9765600855,1.2059348813,0.2591599377 H,0,1.3017341886,2.1254152308,-0.1953079065 H,0,0.819729936,1.2776635095,1.3194653981 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.0208 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0758 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3891 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,9) 2.0204 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3891 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0758 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3892 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.826 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8739 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 96.4406 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.9908 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 100.5873 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 101.8496 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 118.2024 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.4736 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.205 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.993 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 118.8731 calculate D2E/DX2 analytically ! ! A12 A(4,6,9) 101.856 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.824 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 100.5815 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 96.4402 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 96.4402 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 100.5815 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 101.856 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.824 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 118.8731 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 118.993 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 118.205 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 120.4736 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 118.2024 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 101.8496 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 100.5873 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 96.4406 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 118.9908 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 118.8739 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.826 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -164.5054 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 35.8106 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -18.1034 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -177.7874 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 91.2191 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -68.4649 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,12) -66.3487 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 56.5405 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 172.3045 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,12) 177.8872 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) -59.2236 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 56.5405 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) 54.998 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) 177.8872 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) -66.3487 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 177.7938 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -35.8057 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,9) 68.4731 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) 18.1102 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) 164.5107 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,9) -91.2104 calculate D2E/DX2 analytically ! ! D22 D(4,6,9,10) 66.3384 calculate D2E/DX2 analytically ! ! D23 D(4,6,9,11) -177.9009 calculate D2E/DX2 analytically ! ! D24 D(4,6,9,12) -55.0091 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,10) -56.5534 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,11) 59.2073 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,12) -177.9009 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,10) -172.3141 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,11) -56.5534 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,12) 66.3384 calculate D2E/DX2 analytically ! ! D31 D(6,9,12,13) -91.2104 calculate D2E/DX2 analytically ! ! D32 D(6,9,12,14) 68.4731 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 164.5108 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) -35.8057 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) 18.1102 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) 177.7938 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,1) -68.4649 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) -177.7874 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) 35.8106 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,1) 91.2191 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) -18.1034 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) -164.5054 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976565 1.205883 -0.259380 2 1 0 -0.819736 1.277419 -1.319699 3 1 0 -1.301743 2.125445 0.194920 4 6 0 -1.413346 -0.000014 0.274263 5 1 0 -1.807555 0.000054 1.275283 6 6 0 -0.976355 -1.205903 -0.259181 7 1 0 -1.301429 -2.125475 0.195174 8 1 0 -0.819441 -1.277542 -1.319475 9 6 0 0.976360 -1.205851 0.259401 10 1 0 0.819446 -1.277297 1.319708 11 1 0 1.301438 -2.125505 -0.194786 12 6 0 1.413346 -0.000058 -0.274263 13 1 0 1.807555 -0.000171 -1.275283 14 6 0 0.976560 1.205935 0.259160 15 1 0 1.301734 2.125415 -0.195308 16 1 0 0.819730 1.277664 1.319465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074239 0.000000 3 H 1.075976 1.801541 0.000000 4 C 1.389151 2.127187 2.129866 0.000000 5 H 2.121264 3.056367 2.437277 1.075845 0.000000 6 C 2.411786 2.704831 3.377864 1.389133 2.121275 7 H 3.377884 3.755869 4.250920 2.129874 2.437350 8 H 2.704790 2.554961 3.755839 2.127158 3.056369 9 C 3.146349 3.447629 4.036266 2.676744 3.199439 10 H 3.447515 4.022432 4.164523 2.776647 2.921427 11 H 4.036287 4.164696 4.999900 3.479622 4.042888 12 C 2.676975 2.776965 3.479886 2.879422 3.574255 13 H 3.199680 2.921791 4.043202 3.574255 4.424298 14 C 2.020788 2.392610 2.457701 2.676975 3.199680 15 H 2.457701 2.546367 2.632560 3.479886 4.043202 16 H 2.392610 3.106933 2.546367 2.776966 2.921791 6 7 8 9 10 6 C 0.000000 7 H 1.075976 0.000000 8 H 1.074233 1.801517 0.000000 9 C 2.020401 2.457266 2.392256 0.000000 10 H 2.392256 2.545995 3.106643 1.074233 0.000000 11 H 2.457266 2.631916 2.545995 1.075976 1.801517 12 C 2.676744 3.479622 2.776647 1.389133 2.127158 13 H 3.199439 4.042888 2.921427 2.121275 3.056369 14 C 3.146349 4.036287 3.447515 2.411786 2.704790 15 H 4.036266 4.999900 4.164523 3.377864 3.755839 16 H 3.447629 4.164696 4.022432 2.704831 2.554961 11 12 13 14 15 11 H 0.000000 12 C 2.129874 0.000000 13 H 2.437350 1.075845 0.000000 14 C 3.377884 1.389151 2.121264 0.000000 15 H 4.250920 2.129866 2.437277 1.075976 0.000000 16 H 3.755869 2.127187 3.056367 1.074239 1.801541 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 0.977208 1.205910 0.256826 2 1 0 0.823031 1.277542 1.317527 3 1 0 1.301247 2.125431 -0.198370 4 6 0 1.412656 -0.000035 -0.277798 5 1 0 1.804359 -0.000057 -1.279801 6 6 0 0.977003 -1.205876 0.256848 7 1 0 1.300942 -2.125489 -0.198235 8 1 0 0.822742 -1.277419 1.317537 9 6 0 -0.977003 -1.205876 -0.256848 10 1 0 -0.822742 -1.277419 -1.317537 11 1 0 -1.300941 -2.125489 0.198235 12 6 0 -1.412656 -0.000035 0.277798 13 1 0 -1.804359 -0.000057 1.279801 14 6 0 -0.977208 1.205910 -0.256826 15 1 0 -1.301247 2.125431 0.198370 16 1 0 -0.823032 1.277542 -1.317527 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5922902 4.0328883 2.4719284 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 231.7694716462 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\pw1413\Desktop\Y3Comp lab- Transition states- Files\chairtsfcopt2.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) = -231.619322204 A.U. after 1 cycles NFock= 1 Conv=0.10D-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= 5.14D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.75D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.70D-08 6.68D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 6.43D-10 6.13D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 9.21D-11 2.93D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.58D-12 5.32D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 7.47D-14 8.84D-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 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.91D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 301 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17059 -11.16997 -11.16989 -11.16968 -11.15032 Alpha occ. eigenvalues -- -11.15031 -1.10060 -1.03234 -0.95518 -0.87204 Alpha occ. eigenvalues -- -0.76456 -0.74767 -0.65475 -0.63084 -0.60683 Alpha occ. eigenvalues -- -0.57221 -0.52882 -0.50797 -0.50755 -0.50291 Alpha occ. eigenvalues -- -0.47910 -0.33708 -0.28112 Alpha virt. eigenvalues -- 0.14417 0.20676 0.28003 0.28804 0.30976 Alpha virt. eigenvalues -- 0.32780 0.33093 0.34107 0.37759 0.38026 Alpha virt. eigenvalues -- 0.38459 0.38827 0.41870 0.53024 0.53988 Alpha virt. eigenvalues -- 0.57313 0.57352 0.88005 0.88854 0.89362 Alpha virt. eigenvalues -- 0.93587 0.97946 0.98266 1.06962 1.07134 Alpha virt. eigenvalues -- 1.07504 1.09174 1.12124 1.14696 1.20027 Alpha virt. eigenvalues -- 1.26127 1.28961 1.29577 1.31552 1.33174 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40629 1.41951 1.43384 Alpha virt. eigenvalues -- 1.45966 1.48870 1.61259 1.62722 1.67724 Alpha virt. eigenvalues -- 1.77720 1.95844 2.00057 2.28230 2.30809 Alpha virt. eigenvalues -- 2.75452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373079 0.397107 0.387662 0.438467 -0.042358 -0.113023 2 H 0.397107 0.474377 -0.024069 -0.049748 0.002274 0.000549 3 H 0.387662 -0.024069 0.471794 -0.044524 -0.002381 0.003393 4 C 0.438467 -0.049748 -0.044524 5.303859 0.407709 0.438334 5 H -0.042358 0.002274 -0.002381 0.407709 0.468667 -0.042361 6 C -0.113023 0.000549 0.003393 0.438334 -0.042361 5.373265 7 H 0.003393 -0.000042 -0.000062 -0.044516 -0.002380 0.387662 8 H 0.000549 0.001858 -0.000042 -0.049743 0.002274 0.397108 9 C -0.018464 0.000461 0.000187 -0.055809 0.000215 0.093411 10 H 0.000461 -0.000005 -0.000011 -0.006389 0.000398 -0.021008 11 H 0.000187 -0.000011 0.000000 0.001082 -0.000016 -0.010553 12 C -0.055760 -0.006385 0.001080 -0.052576 0.000010 -0.055809 13 H 0.000215 0.000397 -0.000016 0.000010 0.000004 0.000215 14 C 0.093300 -0.020980 -0.010529 -0.055760 0.000215 -0.018464 15 H -0.010529 -0.000561 -0.000291 0.001080 -0.000016 0.000187 16 H -0.020980 0.000957 -0.000561 -0.006385 0.000397 0.000461 7 8 9 10 11 12 1 C 0.003393 0.000549 -0.018464 0.000461 0.000187 -0.055760 2 H -0.000042 0.001858 0.000461 -0.000005 -0.000011 -0.006385 3 H -0.000062 -0.000042 0.000187 -0.000011 0.000000 0.001080 4 C -0.044516 -0.049743 -0.055809 -0.006389 0.001082 -0.052576 5 H -0.002380 0.002274 0.000215 0.000398 -0.000016 0.000010 6 C 0.387662 0.397108 0.093411 -0.021008 -0.010553 -0.055809 7 H 0.471785 -0.024064 -0.010553 -0.000562 -0.000292 0.001082 8 H -0.024064 0.474378 -0.021008 0.000959 -0.000562 -0.006389 9 C -0.010553 -0.021008 5.373265 0.397108 0.387662 0.438334 10 H -0.000562 0.000959 0.397108 0.474378 -0.024064 -0.049743 11 H -0.000292 -0.000562 0.387662 -0.024064 0.471785 -0.044516 12 C 0.001082 -0.006389 0.438334 -0.049743 -0.044516 5.303859 13 H -0.000016 0.000398 -0.042361 0.002274 -0.002380 0.407709 14 C 0.000187 0.000461 -0.113023 0.000549 0.003393 0.438467 15 H 0.000000 -0.000011 0.003393 -0.000042 -0.000062 -0.044524 16 H -0.000011 -0.000005 0.000549 0.001858 -0.000042 -0.049748 13 14 15 16 1 C 0.000215 0.093300 -0.010529 -0.020980 2 H 0.000397 -0.020980 -0.000561 0.000957 3 H -0.000016 -0.010529 -0.000291 -0.000561 4 C 0.000010 -0.055760 0.001080 -0.006385 5 H 0.000004 0.000215 -0.000016 0.000397 6 C 0.000215 -0.018464 0.000187 0.000461 7 H -0.000016 0.000187 0.000000 -0.000011 8 H 0.000398 0.000461 -0.000011 -0.000005 9 C -0.042361 -0.113023 0.003393 0.000549 10 H 0.002274 0.000549 -0.000042 0.001858 11 H -0.002380 0.003393 -0.000062 -0.000042 12 C 0.407709 0.438467 -0.044524 -0.049748 13 H 0.468667 -0.042358 -0.002381 0.002274 14 C -0.042358 5.373079 0.387662 0.397107 15 H -0.002381 0.387662 0.471794 -0.024069 16 H 0.002274 0.397107 -0.024069 0.474377 Mulliken charges: 1 1 C -0.433307 2 H 0.223820 3 H 0.218370 4 C -0.225091 5 H 0.207349 6 C -0.433368 7 H 0.218388 8 H 0.223838 9 C -0.433368 10 H 0.223838 11 H 0.218388 12 C -0.225091 13 H 0.207349 14 C -0.433307 15 H 0.218370 16 H 0.223820 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008883 4 C -0.017742 6 C 0.008859 9 C 0.008859 12 C -0.017742 14 C 0.008883 APT charges: 1 1 C 0.084191 2 H -0.009707 3 H 0.017978 4 C -0.212406 5 H 0.027506 6 C 0.084182 7 H 0.017963 8 H -0.009708 9 C 0.084182 10 H -0.009708 11 H 0.017963 12 C -0.212406 13 H 0.027506 14 C 0.084191 15 H 0.017978 16 H -0.009707 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092462 4 C -0.184900 6 C 0.092438 9 C 0.092438 12 C -0.184900 14 C 0.092462 Electronic spatial extent (au): = 569.8451 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3703 YY= -35.6485 ZZ= -36.8740 XY= 0.0000 XZ= -2.0257 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4060 YY= 3.3157 ZZ= 2.0903 XY= 0.0000 XZ= -2.0257 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0009 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0015 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0006 YYZ= 0.0000 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6834 YYYY= -308.1341 ZZZZ= -86.5035 XXXY= 0.0000 XXXZ= -13.2406 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6566 ZZZY= 0.0000 XXYY= -111.4608 XXZZ= -73.4695 YYZZ= -68.8106 XXYZ= 0.0000 YYXZ= -4.0245 ZZXY= 0.0000 N-N= 2.317694716462D+02 E-N=-1.001881183615D+03 KE= 2.312282576526D+02 Exact polarizability: 64.165 0.000 70.923 -5.803 0.000 49.764 Approx polarizability: 63.871 0.000 69.173 -7.402 0.000 45.878 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 --- -817.8219 -11.5451 -7.6865 0.0006 0.0006 0.0010 Low frequencies --- 5.8543 209.3215 395.8406 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0447640 2.5631394 0.4519918 Diagonal vibrational hyperpolarizability: 0.0000006 -0.0221267 -0.0000002 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 -- -817.8219 209.3215 395.8406 Red. masses -- 9.8876 2.2190 6.7599 Frc consts -- 3.8964 0.0573 0.6241 IR Inten -- 5.8675 1.5757 0.0000 Raman Activ -- 0.0001 0.0000 16.9048 Depolar (P) -- 0.3343 0.7459 0.3835 Depolar (U) -- 0.5010 0.8545 0.5543 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 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 3 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 4 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 5 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.04 6 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 7 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.25 -0.01 0.02 8 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 0.16 0.02 0.01 9 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 10 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 11 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 12 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 13 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.04 14 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 15 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 16 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 4 5 6 A A A Frequencies -- 419.1482 422.0887 497.1731 Red. masses -- 4.3755 1.9983 1.8037 Frc consts -- 0.4529 0.2098 0.2627 IR Inten -- 0.0003 6.3632 0.0000 Raman Activ -- 17.2184 0.0006 3.8733 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 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 3 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 4 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 5 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 6 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 8 1 -0.25 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 9 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 10 1 -0.25 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 11 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 12 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 13 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 14 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 15 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 16 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 7 8 9 A A A Frequencies -- 528.1520 574.7252 876.1058 Red. masses -- 1.5776 2.6388 1.6025 Frc consts -- 0.2593 0.5136 0.7247 IR Inten -- 1.2877 0.0000 171.6583 Raman Activ -- 0.0000 36.1876 0.0000 Depolar (P) -- 0.7500 0.7495 0.7500 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 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 -0.14 -0.03 -0.03 3 1 0.00 0.03 0.24 -0.06 0.01 0.02 0.36 -0.03 0.11 4 6 0.10 0.00 -0.05 0.22 0.00 -0.02 -0.15 0.00 -0.02 5 1 0.36 0.00 0.06 0.58 0.00 0.13 0.33 0.00 0.18 6 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 0.04 -0.02 -0.01 7 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 0.36 0.03 0.11 8 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 -0.14 0.03 -0.03 9 6 -0.05 -0.07 0.00 0.06 0.05 0.09 0.04 0.02 -0.01 10 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 -0.14 -0.03 -0.03 11 1 0.00 0.03 0.24 0.06 -0.01 -0.02 0.36 -0.03 0.11 12 6 0.10 0.00 -0.05 -0.22 0.00 0.02 -0.15 0.00 -0.02 13 1 0.36 0.00 0.06 -0.58 0.00 -0.13 0.33 0.00 0.18 14 6 -0.05 0.07 0.00 0.06 -0.05 0.09 0.04 -0.02 -0.01 15 1 0.00 -0.03 0.24 0.06 0.01 -0.02 0.36 0.03 0.11 16 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 -0.14 0.03 -0.03 10 11 12 A A A Frequencies -- 876.6140 905.1220 909.5994 Red. masses -- 1.3907 1.1811 1.1447 Frc consts -- 0.6296 0.5701 0.5580 IR Inten -- 0.0000 30.3042 0.0007 Raman Activ -- 9.7592 0.0000 0.7440 Depolar (P) -- 0.7219 0.3849 0.7500 Depolar (U) -- 0.8385 0.5559 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 0.14 0.06 0.04 -0.18 0.03 -0.05 -0.29 -0.20 -0.07 3 1 -0.31 -0.02 -0.16 -0.42 0.02 -0.17 0.21 0.11 0.25 4 6 0.11 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 5 1 -0.42 0.00 -0.16 0.00 0.11 0.00 0.00 -0.06 0.00 6 6 -0.01 0.04 0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 7 1 -0.31 0.02 -0.16 0.42 0.02 0.17 -0.21 0.11 -0.26 8 1 0.14 -0.06 0.04 0.18 0.03 0.05 0.29 -0.20 0.07 9 6 0.01 0.04 -0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 10 1 -0.14 -0.06 -0.04 -0.18 0.03 -0.05 0.29 0.20 0.07 11 1 0.31 0.02 0.16 -0.42 0.02 -0.17 -0.21 -0.11 -0.26 12 6 -0.11 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 13 1 0.42 0.00 0.16 0.00 0.11 0.00 0.00 0.06 0.00 14 6 0.01 -0.04 -0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 15 1 0.31 -0.02 0.16 0.42 0.02 0.17 0.21 -0.11 0.25 16 1 -0.14 0.06 -0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 13 14 15 A A A Frequencies -- 1019.1671 1087.4311 1097.1918 Red. masses -- 1.2973 1.9438 1.2712 Frc consts -- 0.7939 1.3542 0.9017 IR Inten -- 3.4717 0.0000 38.5855 Raman Activ -- 0.0000 36.3792 0.0000 Depolar (P) -- 0.2876 0.1289 0.7500 Depolar (U) -- 0.4468 0.2283 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 0.24 0.29 0.10 -0.02 0.09 -0.01 -0.25 -0.08 -0.05 3 1 -0.01 -0.15 -0.23 -0.14 -0.22 -0.28 0.12 0.14 0.20 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 5 1 0.00 0.20 0.00 0.33 0.00 0.19 -0.42 0.00 -0.16 6 6 0.00 -0.01 -0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 7 1 0.02 -0.15 0.23 -0.14 0.22 -0.28 0.12 -0.14 0.20 8 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 -0.24 0.08 -0.05 9 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 0.01 0.06 -0.02 10 1 0.24 0.29 0.10 0.02 -0.09 0.01 -0.24 -0.08 -0.05 11 1 -0.02 -0.15 -0.23 0.14 0.22 0.28 0.12 0.14 0.20 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 13 1 0.00 0.20 0.00 -0.33 0.00 -0.19 -0.42 0.00 -0.16 14 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 15 1 0.01 -0.15 0.23 0.14 -0.22 0.28 0.12 -0.14 0.20 16 1 -0.24 0.29 -0.10 0.02 0.09 0.01 -0.25 0.08 -0.05 16 17 18 A A A Frequencies -- 1107.4863 1135.6555 1137.3040 Red. masses -- 1.0525 1.7051 1.0261 Frc consts -- 0.7606 1.2956 0.7820 IR Inten -- 0.0001 4.1925 2.7671 Raman Activ -- 3.5582 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.1525 Depolar (U) -- 0.8571 0.8571 0.2647 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 0.23 -0.25 0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 3 1 -0.26 0.16 0.10 -0.31 0.27 0.10 -0.24 0.12 0.06 4 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 6 6 -0.01 0.01 0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 7 1 0.26 0.16 -0.10 -0.31 -0.27 0.10 0.24 0.12 -0.06 8 1 -0.23 -0.25 -0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 9 6 -0.01 -0.01 0.03 0.02 0.11 0.02 0.01 0.01 0.01 10 1 -0.23 0.25 -0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 11 1 0.26 -0.16 -0.10 -0.31 0.27 0.10 -0.24 0.12 0.06 12 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 14 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 15 1 -0.26 -0.16 0.10 -0.31 -0.27 0.10 0.24 0.12 -0.06 16 1 0.23 0.25 0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 19 20 21 A A A Frequencies -- 1165.0220 1222.0034 1247.2797 Red. masses -- 1.2581 1.1710 1.2331 Frc consts -- 1.0061 1.0303 1.1302 IR Inten -- 0.0000 0.0000 0.0001 Raman Activ -- 20.9652 12.6051 7.7211 Depolar (P) -- 0.6638 0.0856 0.7500 Depolar (U) -- 0.7979 0.1577 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 0.16 -0.01 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 3 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 4 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 5 1 -0.19 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 6 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 7 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 8 1 0.16 0.00 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 9 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 10 1 -0.16 0.00 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 11 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 12 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 13 1 0.19 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 14 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 15 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 16 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 22 23 24 A A A Frequencies -- 1267.1068 1367.9505 1391.7265 Red. masses -- 1.3426 1.4586 1.8728 Frc consts -- 1.2700 1.6082 2.1372 IR Inten -- 6.1602 2.9362 0.0000 Raman Activ -- 0.0002 0.0000 23.9233 Depolar (P) -- 0.7500 0.1562 0.2103 Depolar (U) -- 0.8571 0.2703 0.3475 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 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 3 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 4 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 6 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 7 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 8 1 -0.40 -0.08 -0.07 -0.19 -0.19 0.02 0.19 0.39 -0.03 9 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 10 1 -0.40 0.08 -0.07 0.19 -0.19 -0.02 -0.19 0.39 0.03 11 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 12 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 13 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 14 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 15 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 16 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.9210 1414.6039 1575.3269 Red. masses -- 1.3645 1.9624 1.4006 Frc consts -- 1.6027 2.3137 2.0479 IR Inten -- 0.0001 1.1764 4.9319 Raman Activ -- 26.0998 0.0030 0.0000 Depolar (P) -- 0.7500 0.7500 0.3419 Depolar (U) -- 0.8571 0.8571 0.5096 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 0.08 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 3 1 -0.05 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 4 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.62 0.00 -0.03 -0.01 0.17 0.00 -0.50 0.00 6 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 7 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 8 1 -0.07 -0.19 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 9 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 10 1 -0.07 0.19 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 11 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 12 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 0.00 -0.03 0.01 0.17 0.00 -0.50 0.00 14 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 15 1 -0.05 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 16 1 0.08 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1606.0426 1677.8225 1679.5233 Red. masses -- 1.2434 1.4338 1.2235 Frc consts -- 1.8896 2.3781 2.0334 IR Inten -- 0.0000 0.1971 11.5351 Raman Activ -- 18.3444 0.0001 0.0000 Depolar (P) -- 0.7500 0.7143 0.7500 Depolar (U) -- 0.8571 0.8333 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 0.08 0.26 -0.02 -0.11 -0.34 0.03 0.07 0.33 -0.05 3 1 -0.07 0.19 0.29 -0.01 -0.08 -0.29 -0.07 0.15 0.32 4 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 5 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 6 6 0.00 0.00 0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 7 1 0.07 0.19 -0.29 0.01 -0.08 0.29 -0.07 -0.15 0.32 8 1 -0.08 0.26 0.02 0.11 -0.34 -0.03 0.07 -0.33 -0.05 9 6 0.00 0.00 0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 10 1 -0.08 -0.26 0.02 -0.11 -0.34 0.03 0.07 0.33 -0.05 11 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.29 -0.07 0.15 0.32 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 14 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 15 1 -0.07 -0.19 0.29 0.01 -0.08 0.29 -0.07 -0.15 0.32 16 1 0.08 -0.26 -0.02 0.11 -0.34 -0.03 0.07 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.7561 1732.2901 3299.2934 Red. masses -- 1.2189 2.5231 1.0604 Frc consts -- 2.0287 4.4609 6.8010 IR Inten -- 0.0000 0.0000 19.0148 Raman Activ -- 18.7516 3.3267 0.0069 Depolar (P) -- 0.7469 0.7500 0.7500 Depolar (U) -- 0.8551 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 -0.12 -0.03 0.00 -0.03 -0.01 2 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 -0.04 0.01 0.26 3 1 0.06 -0.15 -0.33 -0.03 0.02 0.22 0.11 0.32 -0.17 4 6 0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 -0.02 5 1 0.02 0.00 -0.03 0.00 -0.34 0.00 -0.11 0.00 0.26 6 6 -0.01 -0.06 0.03 -0.02 -0.12 0.03 0.00 0.03 -0.01 7 1 0.06 0.15 -0.33 0.03 0.02 -0.22 0.11 -0.32 -0.16 8 1 -0.07 0.32 0.05 -0.04 0.32 0.06 -0.04 -0.01 0.25 9 6 0.01 -0.06 -0.03 -0.02 0.12 0.03 0.00 -0.03 -0.01 10 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 -0.04 0.01 0.25 11 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 0.11 0.32 -0.16 12 6 -0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 13 1 -0.02 0.00 0.03 0.00 0.34 0.00 -0.11 0.00 0.26 14 6 0.01 0.06 -0.03 0.02 0.12 -0.03 0.00 0.03 -0.01 15 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 0.11 -0.32 -0.17 16 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 -0.04 -0.01 0.26 34 35 36 A A A Frequencies -- 3299.7744 3304.0804 3306.1282 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7929 6.8399 6.8077 IR Inten -- 0.0027 0.0005 42.1716 Raman Activ -- 48.6612 148.8101 0.0018 Depolar (P) -- 0.7500 0.2691 0.4570 Depolar (U) -- 0.8571 0.4240 0.6273 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 -0.05 0.01 0.32 0.04 -0.01 -0.23 0.06 -0.02 -0.33 3 1 0.11 0.32 -0.17 -0.10 -0.29 0.15 -0.11 -0.31 0.16 4 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.14 0.00 -0.36 0.00 0.00 0.00 6 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 7 1 -0.11 0.32 0.17 -0.10 0.29 0.15 0.11 -0.31 -0.16 8 1 0.05 0.01 -0.32 0.04 0.01 -0.23 -0.06 -0.02 0.33 9 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 10 1 0.05 -0.01 -0.32 -0.04 0.01 0.23 0.06 -0.02 -0.33 11 1 -0.11 -0.32 0.17 0.10 0.29 -0.15 -0.11 -0.31 0.16 12 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.14 0.00 0.36 0.00 0.00 0.00 14 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 15 1 0.11 -0.32 -0.17 0.10 -0.29 -0.15 0.11 -0.31 -0.16 16 1 -0.05 -0.01 0.32 -0.04 -0.01 0.23 -0.06 -0.02 0.33 37 38 39 A A A Frequencies -- 3316.9568 3319.5395 3372.6082 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0511 7.0353 7.4698 IR Inten -- 26.5534 0.0000 6.2980 Raman Activ -- 0.0000 320.1224 0.0001 Depolar (P) -- 0.7494 0.1413 0.4936 Depolar (U) -- 0.8568 0.2477 0.6609 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 0.04 -0.01 -0.21 0.04 -0.01 -0.26 0.06 -0.03 -0.36 3 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 0.10 0.29 -0.14 4 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 5 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 7 1 -0.02 0.07 0.04 -0.04 0.12 0.06 -0.10 0.29 0.14 8 1 0.04 0.01 -0.21 0.04 0.01 -0.26 -0.06 -0.03 0.36 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 10 1 0.04 -0.01 -0.21 -0.04 0.01 0.26 0.06 -0.03 -0.36 11 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 0.10 0.29 -0.14 12 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 13 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 15 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 -0.10 0.29 0.14 16 1 0.04 0.01 -0.21 -0.04 -0.01 0.26 -0.06 -0.03 0.36 40 41 42 A A A Frequencies -- 3378.2465 3378.5838 3383.1094 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4945 7.4893 7.5000 IR Inten -- 0.0000 0.0001 43.2508 Raman Activ -- 124.9471 93.2249 0.0002 Depolar (P) -- 0.6430 0.7500 0.7500 Depolar (U) -- 0.7827 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 0.06 -0.03 -0.35 -0.06 0.03 0.37 -0.06 0.03 0.36 3 1 0.09 0.28 -0.14 -0.09 -0.28 0.13 -0.09 -0.27 0.13 4 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 5 1 0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 0.16 6 6 -0.01 0.02 0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 7 1 0.10 -0.28 -0.14 0.09 -0.28 -0.13 -0.09 0.27 0.13 8 1 0.06 0.03 -0.35 0.06 0.03 -0.37 -0.06 -0.03 0.36 9 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 10 1 -0.06 0.03 0.35 0.06 -0.03 -0.37 -0.06 0.03 0.36 11 1 -0.10 -0.28 0.14 0.09 0.28 -0.13 -0.09 -0.27 0.13 12 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 13 1 -0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 0.16 14 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 15 1 -0.09 0.28 0.14 -0.09 0.28 0.13 -0.09 0.27 0.13 16 1 -0.06 -0.03 0.35 -0.06 -0.03 0.37 -0.06 -0.03 0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 392.99371 447.50587 730.09446 X 0.99990 0.00000 -0.01381 Y 0.00000 1.00000 0.00000 Z 0.01381 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22039 0.19355 0.11863 Rotational constants (GHZ): 4.59229 4.03289 2.47193 1 imaginary frequencies ignored. Zero-point vibrational energy 400724.0 (Joules/Mol) 95.77533 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.17 569.53 603.06 607.29 715.32 (Kelvin) 759.89 826.90 1260.52 1261.25 1302.27 1308.71 1466.35 1564.57 1578.61 1593.42 1633.95 1636.32 1676.20 1758.19 1794.55 1823.08 1968.17 2002.38 2031.44 2035.30 2266.54 2310.73 2414.01 2416.46 2418.23 2492.38 4746.94 4747.63 4753.83 4756.78 4772.36 4776.07 4852.42 4860.54 4861.02 4867.53 Zero-point correction= 0.152628 (Hartree/Particle) Thermal correction to Energy= 0.157987 Thermal correction to Enthalpy= 0.158932 Thermal correction to Gibbs Free Energy= 0.124121 Sum of electronic and zero-point Energies= -231.466694 Sum of electronic and thermal Energies= -231.461335 Sum of electronic and thermal Enthalpies= -231.460391 Sum of electronic and thermal Free Energies= -231.495201 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.139 20.849 73.265 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.361 14.887 7.781 Vibration 1 0.642 1.827 2.050 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.809645D-57 -57.091706 -131.458510 Total V=0 0.129425D+14 13.112019 30.191539 Vib (Bot) 0.215958D-69 -69.665631 -160.411043 Vib (Bot) 1 0.949115D+00 -0.022681 -0.052225 Vib (Bot) 2 0.451640D+00 -0.345208 -0.794870 Vib (Bot) 3 0.419192D+00 -0.377587 -0.869426 Vib (Bot) 4 0.415336D+00 -0.381600 -0.878667 Vib (Bot) 5 0.331404D+00 -0.479643 -1.104418 Vib (Bot) 6 0.303330D+00 -0.518085 -1.192936 Vib (Bot) 7 0.266538D+00 -0.574240 -1.322237 Vib (V=0) 0.345218D+01 0.538093 1.239006 Vib (V=0) 1 0.157276D+01 0.196663 0.452834 Vib (V=0) 2 0.117378D+01 0.069586 0.160229 Vib (V=0) 3 0.115247D+01 0.061631 0.141911 Vib (V=0) 4 0.115000D+01 0.060699 0.139765 Vib (V=0) 5 0.109986D+01 0.041336 0.095180 Vib (V=0) 6 0.108482D+01 0.035356 0.081410 Vib (V=0) 7 0.106661D+01 0.028004 0.064482 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128271D+06 5.108128 11.761900 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050702 0.000118912 0.000025058 2 1 0.000014409 0.000006838 0.000007752 3 1 0.000040989 0.000042141 -0.000010006 4 6 0.000055729 0.000064124 -0.000004989 5 1 -0.000008268 -0.000002573 -0.000007970 6 6 0.000012556 -0.000182866 0.000004546 7 1 0.000027461 -0.000039350 -0.000011644 8 1 -0.000005514 -0.000007225 -0.000002283 9 6 -0.000012560 -0.000182863 -0.000004515 10 1 0.000005517 -0.000007224 0.000002284 11 1 -0.000027459 -0.000039349 0.000011652 12 6 -0.000055723 0.000064117 0.000004976 13 1 0.000008267 -0.000002572 0.000007973 14 6 0.000050694 0.000118908 -0.000025077 15 1 -0.000040986 0.000042143 0.000009998 16 1 -0.000014410 0.000006838 -0.000007753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182866 RMS 0.000051934 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000196060 RMS 0.000044209 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 --- -0.07444 0.00547 0.01089 0.01454 0.01664 Eigenvalues --- 0.02073 0.02903 0.03079 0.04509 0.04661 Eigenvalues --- 0.04988 0.05230 0.06163 0.06299 0.06415 Eigenvalues --- 0.06668 0.06716 0.06843 0.07157 0.08319 Eigenvalues --- 0.08365 0.08705 0.10407 0.12707 0.13927 Eigenvalues --- 0.16250 0.17259 0.18099 0.36680 0.38836 Eigenvalues --- 0.38930 0.39062 0.39136 0.39259 0.39264 Eigenvalues --- 0.39642 0.39719 0.39824 0.39826 0.47197 Eigenvalues --- 0.51510 0.54448 Eigenvectors required to have negative eigenvalues: R4 R9 R3 R14 R12 1 -0.55182 0.55168 0.14738 0.14738 -0.14737 R6 D36 D16 D4 D38 1 -0.14737 -0.11267 -0.11267 -0.11258 -0.11258 Angle between quadratic step and forces= 59.08 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034049 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03002 -0.00001 0.00000 0.00000 0.00000 2.03002 R2 2.03330 0.00002 0.00000 0.00003 0.00003 2.03333 R3 2.62512 0.00013 0.00000 0.00022 0.00022 2.62534 R4 3.81874 -0.00004 0.00000 -0.00067 -0.00067 3.81806 R5 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R6 2.62508 0.00020 0.00000 0.00026 0.00026 2.62534 R7 2.03330 0.00002 0.00000 0.00003 0.00003 2.03333 R8 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R9 3.81801 -0.00004 0.00000 0.00006 0.00006 3.81806 R10 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R11 2.03330 0.00002 0.00000 0.00003 0.00003 2.03333 R12 2.62508 0.00020 0.00000 0.00026 0.00026 2.62534 R13 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R14 2.62512 0.00013 0.00000 0.00022 0.00022 2.62534 R15 2.03330 0.00002 0.00000 0.00003 0.00003 2.03333 R16 2.03002 -0.00001 0.00000 0.00000 0.00000 2.03002 A1 1.98664 -0.00001 0.00000 -0.00013 -0.00013 1.98651 A2 2.07474 -0.00002 0.00000 0.00000 0.00000 2.07474 A3 1.68321 0.00000 0.00000 -0.00005 -0.00005 1.68316 A4 2.07678 0.00006 0.00000 0.00029 0.00029 2.07707 A5 1.75558 -0.00003 0.00000 -0.00029 -0.00029 1.75528 A6 1.77761 -0.00002 0.00000 0.00001 0.00001 1.77762 A7 2.06302 -0.00003 0.00000 -0.00019 -0.00019 2.06283 A8 2.10266 0.00007 0.00000 0.00048 0.00048 2.10314 A9 2.06307 -0.00004 0.00000 -0.00024 -0.00024 2.06283 A10 2.07682 0.00006 0.00000 0.00025 0.00025 2.07707 A11 2.07473 -0.00003 0.00000 0.00002 0.00002 2.07474 A12 1.77772 -0.00003 0.00000 -0.00010 -0.00010 1.77762 A13 1.98660 -0.00002 0.00000 -0.00009 -0.00009 1.98651 A14 1.75548 -0.00002 0.00000 -0.00019 -0.00019 1.75528 A15 1.68320 0.00002 0.00000 -0.00004 -0.00004 1.68316 A16 1.68320 0.00002 0.00000 -0.00004 -0.00004 1.68316 A17 1.75548 -0.00002 0.00000 -0.00019 -0.00019 1.75528 A18 1.77772 -0.00003 0.00000 -0.00010 -0.00010 1.77762 A19 1.98660 -0.00002 0.00000 -0.00009 -0.00009 1.98651 A20 2.07473 -0.00003 0.00000 0.00002 0.00002 2.07474 A21 2.07682 0.00006 0.00000 0.00025 0.00025 2.07707 A22 2.06307 -0.00004 0.00000 -0.00024 -0.00024 2.06283 A23 2.10266 0.00007 0.00000 0.00048 0.00048 2.10314 A24 2.06302 -0.00003 0.00000 -0.00019 -0.00019 2.06283 A25 1.77761 -0.00002 0.00000 0.00001 0.00001 1.77762 A26 1.75558 -0.00003 0.00000 -0.00029 -0.00029 1.75528 A27 1.68321 0.00000 0.00000 -0.00005 -0.00005 1.68316 A28 2.07678 0.00006 0.00000 0.00029 0.00029 2.07707 A29 2.07474 -0.00002 0.00000 0.00000 0.00000 2.07474 A30 1.98664 -0.00001 0.00000 -0.00013 -0.00013 1.98651 D1 -2.87116 -0.00001 0.00000 0.00013 0.00013 -2.87103 D2 0.62501 -0.00003 0.00000 0.00002 0.00002 0.62503 D3 -0.31596 0.00003 0.00000 0.00040 0.00040 -0.31556 D4 -3.10298 0.00001 0.00000 0.00029 0.00029 -3.10268 D5 1.59207 0.00000 0.00000 0.00017 0.00017 1.59224 D6 -1.19494 -0.00001 0.00000 0.00006 0.00006 -1.19487 D7 -1.15800 -0.00003 0.00000 -0.00039 -0.00039 -1.15839 D8 0.98682 0.00001 0.00000 -0.00018 -0.00018 0.98664 D9 3.00728 -0.00001 0.00000 -0.00038 -0.00038 3.00690 D10 3.10472 -0.00001 0.00000 -0.00018 -0.00018 3.10453 D11 -1.03365 0.00003 0.00000 0.00003 0.00003 -1.03362 D12 0.98682 0.00001 0.00000 -0.00018 -0.00018 0.98664 D13 0.95990 -0.00006 0.00000 -0.00040 -0.00040 0.95950 D14 3.10472 -0.00001 0.00000 -0.00018 -0.00018 3.10453 D15 -1.15800 -0.00003 0.00000 -0.00039 -0.00039 -1.15839 D16 3.10309 0.00000 0.00000 -0.00040 -0.00040 3.10268 D17 -0.62493 0.00002 0.00000 -0.00010 -0.00010 -0.62503 D18 1.19508 0.00002 0.00000 -0.00021 -0.00021 1.19487 D19 0.31608 -0.00002 0.00000 -0.00052 -0.00052 0.31556 D20 2.87125 0.00000 0.00000 -0.00022 -0.00022 2.87103 D21 -1.59192 0.00000 0.00000 -0.00032 -0.00032 -1.59224 D22 1.15782 0.00003 0.00000 0.00057 0.00057 1.15839 D23 -3.10496 0.00002 0.00000 0.00042 0.00042 -3.10453 D24 -0.96009 0.00006 0.00000 0.00059 0.00059 -0.95950 D25 -0.98704 -0.00001 0.00000 0.00040 0.00040 -0.98664 D26 1.03336 -0.00002 0.00000 0.00025 0.00025 1.03362 D27 -3.10496 0.00002 0.00000 0.00042 0.00042 -3.10453 D28 -3.00745 0.00001 0.00000 0.00055 0.00055 -3.00690 D29 -0.98704 -0.00001 0.00000 0.00040 0.00040 -0.98664 D30 1.15782 0.00003 0.00000 0.00057 0.00057 1.15839 D31 -1.59192 0.00000 0.00000 -0.00032 -0.00032 -1.59224 D32 1.19508 0.00002 0.00000 -0.00021 -0.00021 1.19487 D33 2.87125 0.00000 0.00000 -0.00022 -0.00022 2.87103 D34 -0.62493 0.00002 0.00000 -0.00010 -0.00010 -0.62503 D35 0.31608 -0.00002 0.00000 -0.00052 -0.00052 0.31556 D36 3.10309 0.00000 0.00000 -0.00040 -0.00040 3.10268 D37 -1.19494 -0.00001 0.00000 0.00006 0.00006 -1.19487 D38 -3.10298 0.00001 0.00000 0.00029 0.00029 -3.10268 D39 0.62501 -0.00003 0.00000 0.00002 0.00002 0.62503 D40 1.59207 0.00000 0.00000 0.00017 0.00017 1.59224 D41 -0.31596 0.00003 0.00000 0.00040 0.00040 -0.31556 D42 -2.87116 -0.00001 0.00000 0.00013 0.00013 -2.87103 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.001106 0.001800 YES RMS Displacement 0.000340 0.001200 YES Predicted change in Energy=-2.739546D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3892 -DE/DX = 0.0001 ! ! R4 R(1,14) 2.0208 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0758 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3891 -DE/DX = 0.0002 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,9) 2.0204 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R11 R(9,11) 1.076 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3891 -DE/DX = 0.0002 ! ! R13 R(12,13) 1.0758 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3892 -DE/DX = 0.0001 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.826 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8739 -DE/DX = 0.0 ! ! A3 A(2,1,14) 96.4406 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.9908 -DE/DX = 0.0001 ! ! A5 A(3,1,14) 100.5873 -DE/DX = 0.0 ! ! A6 A(4,1,14) 101.8496 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.2024 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.4736 -DE/DX = 0.0001 ! ! A9 A(5,4,6) 118.205 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.993 -DE/DX = 0.0001 ! ! A11 A(4,6,8) 118.8731 -DE/DX = 0.0 ! ! A12 A(4,6,9) 101.856 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.824 -DE/DX = 0.0 ! ! A14 A(7,6,9) 100.5815 -DE/DX = 0.0 ! ! A15 A(8,6,9) 96.4402 -DE/DX = 0.0 ! ! A16 A(6,9,10) 96.4402 -DE/DX = 0.0 ! ! A17 A(6,9,11) 100.5815 -DE/DX = 0.0 ! ! A18 A(6,9,12) 101.856 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.824 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.8731 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.993 -DE/DX = 0.0001 ! ! A22 A(9,12,13) 118.205 -DE/DX = 0.0 ! ! A23 A(9,12,14) 120.4736 -DE/DX = 0.0001 ! ! A24 A(13,12,14) 118.2024 -DE/DX = 0.0 ! ! A25 A(1,14,12) 101.8496 -DE/DX = 0.0 ! ! A26 A(1,14,15) 100.5873 -DE/DX = 0.0 ! ! A27 A(1,14,16) 96.4406 -DE/DX = 0.0 ! ! A28 A(12,14,15) 118.9908 -DE/DX = 0.0001 ! ! A29 A(12,14,16) 118.8739 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.826 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -164.5054 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 35.8106 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -18.1034 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -177.7874 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 91.2191 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -68.4649 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) -66.3487 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 56.5405 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 172.3045 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) 177.8872 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -59.2236 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 56.5405 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) 54.998 -DE/DX = -0.0001 ! ! D14 D(4,1,14,15) 177.8872 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -66.3487 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 177.7938 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -35.8057 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) 68.4731 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) 18.1102 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) 164.5107 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) -91.2104 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) 66.3384 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) -177.9009 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) -55.0091 -DE/DX = 0.0001 ! ! D25 D(7,6,9,10) -56.5534 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) 59.2073 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) -177.9009 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) -172.3141 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) -56.5534 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) 66.3384 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) -91.2104 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) 68.4731 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 164.5108 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) -35.8057 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 18.1102 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 177.7938 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) -68.4649 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) -177.7874 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) 35.8106 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) 91.2191 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -18.1034 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) -164.5054 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-284|Freq|RHF|3-21G|C6H10|PW1413|04-Feb-2016 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||ch airtsfcopt2||0,1|C,-0.9765653897,1.2058832991,-0.2593802378|H,-0.81973 55332,1.2774189114,-1.3196987821|H,-1.3017434953,2.125445249,0.1949196 159|C,-1.4133462827,-0.0000141922,0.2742631637|H,-1.8075554147,0.00005 44302,1.2752833562|C,-0.9763546746,-1.2059025414,-0.259181027|H,-1.301 4288868,-2.1254745076,0.1951737586|H,-0.8194406078,-1.2775416749,-1.31 9474562|C,0.9763597721,-1.2058509666,0.2594012919|H,0.8194459945,-1.27 72971107,1.3197078918|H,1.3014379381,-2.1255045059,-0.1947855265|C,1.4 133461586,-0.0000581869,-0.2742631734|H,1.8075552815,-0.000170725,-1.2 752833685|C,0.9765600855,1.2059348813,0.2591599377|H,1.3017341886,2.12 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64,0.00000551,0.00000723,0.00000228,0.00001256,0.00018286,0.00000451,- 0.00000552,0.00000722,-0.00000228,0.00002746,0.00003935,-0.00001165,0. 00005572,-0.00006412,-0.00000498,-0.00000827,0.00000257,-0.00000797,-0 .00005069,-0.00011891,0.00002508,0.00004099,-0.00004214,-0.00001000,0. 00001441,-0.00000684,0.00000775|||@ It takes a long time to grow an old friend. -- John Leonard Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 04 13:42:38 2016.