Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3168. 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 29-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\Part_G\jhBoatTS_DFT.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) scrf=check geom=connect ivity ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=5,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ jhBoatTS_DFT ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.06993 1.20634 0.17845 C -1.38976 0.00001 -0.41407 C -1.06999 -1.20638 0.17832 C 1.06996 -1.20639 0.17834 C 1.38976 -0.00002 -0.41407 C 1.06995 1.20633 0.17843 H -1.2755 2.12397 -0.34025 H -1.09615 1.2809 1.24975 H -1.56782 0.00013 -1.47564 H -1.09591 -1.28049 1.2497 H -1.27663 -2.12412 -0.33973 H 1.09587 -1.28048 1.24972 H 1.2766 -2.12415 -0.33969 H 1.56782 0.00008 -1.47564 H 1.27553 2.12394 -0.34029 H 1.09619 1.28091 1.24973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1399 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1399 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0739 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,15) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.385 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6461 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 118.8606 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0353 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 91.3991 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 114.6894 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6689 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 117.4633 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 117.4699 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.384 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 118.8371 calculate D2E/DX2 analytically ! ! A12 A(2,3,11) 119.66 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 91.3823 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 101.0937 calculate D2E/DX2 analytically ! ! A15 A(10,3,11) 114.6765 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3838 calculate D2E/DX2 analytically ! ! A17 A(3,4,12) 91.3826 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 101.0934 calculate D2E/DX2 analytically ! ! A19 A(5,4,12) 118.8369 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 119.6602 calculate D2E/DX2 analytically ! ! A21 A(12,4,13) 114.6765 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6689 calculate D2E/DX2 analytically ! ! A23 A(4,5,14) 117.4699 calculate D2E/DX2 analytically ! ! A24 A(6,5,14) 117.4633 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3852 calculate D2E/DX2 analytically ! ! A26 A(1,6,15) 101.0356 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 91.3989 calculate D2E/DX2 analytically ! ! A28 A(5,6,15) 119.6459 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 118.8607 calculate D2E/DX2 analytically ! ! A30 A(15,6,16) 114.6893 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7641 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -93.8961 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 175.9765 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,9) 17.3163 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) -34.4314 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,9) 166.9084 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0011 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,15) 124.3621 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,16) -120.1414 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3644 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,15) -0.0012 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,16) 115.4954 calculate D2E/DX2 analytically ! ! D13 D(8,1,6,5) 120.1391 calculate D2E/DX2 analytically ! ! D14 D(8,1,6,15) -115.4978 calculate D2E/DX2 analytically ! ! D15 D(8,1,6,16) -0.0012 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7625 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,10) 34.4047 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,11) -176.0535 calculate D2E/DX2 analytically ! ! D19 D(9,2,3,4) 93.8964 calculate D2E/DX2 analytically ! ! D20 D(9,2,3,10) -166.9364 calculate D2E/DX2 analytically ! ! D21 D(9,2,3,11) -17.3946 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.0011 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,12) 120.1094 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,13) -124.404 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) -120.1118 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,12) -0.0012 calculate D2E/DX2 analytically ! ! D27 D(10,3,4,13) 115.4854 calculate D2E/DX2 analytically ! ! D28 D(11,3,4,5) 124.4017 calculate D2E/DX2 analytically ! ! D29 D(11,3,4,12) -115.4878 calculate D2E/DX2 analytically ! ! D30 D(11,3,4,13) -0.0012 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7635 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,14) -93.8954 calculate D2E/DX2 analytically ! ! D33 D(12,4,5,6) -34.4038 calculate D2E/DX2 analytically ! ! D34 D(12,4,5,14) 166.9373 calculate D2E/DX2 analytically ! ! D35 D(13,4,5,6) 176.0542 calculate D2E/DX2 analytically ! ! D36 D(13,4,5,14) 17.3953 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7631 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,15) -175.9758 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,16) 34.4322 calculate D2E/DX2 analytically ! ! D40 D(14,5,6,1) 93.8971 calculate D2E/DX2 analytically ! ! D41 D(14,5,6,15) -17.3156 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,16) -166.9075 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069932 1.206340 0.178445 2 6 0 -1.389758 0.000008 -0.414075 3 6 0 -1.069986 -1.206377 0.178323 4 6 0 1.069964 -1.206390 0.178341 5 6 0 1.389758 -0.000020 -0.414075 6 6 0 1.069953 1.206327 0.178427 7 1 0 -1.275497 2.123967 -0.340246 8 1 0 -1.096151 1.280896 1.249751 9 1 0 -1.567816 0.000125 -1.475637 10 1 0 -1.095910 -1.280492 1.249701 11 1 0 -1.276627 -2.124124 -0.339729 12 1 0 1.095874 -1.280482 1.249721 13 1 0 1.276598 -2.124151 -0.339689 14 1 0 1.567816 0.000078 -1.475637 15 1 0 1.275526 2.123940 -0.340286 16 1 0 1.096187 1.280906 1.249731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381523 0.000000 3 C 2.412717 1.381504 0.000000 4 C 3.224968 2.802960 2.139950 0.000000 5 C 2.802937 2.779516 2.802957 1.381504 0.000000 6 C 2.139885 2.802935 3.224977 2.412717 1.381523 7 H 1.073935 2.128311 3.376735 4.106263 3.408864 8 H 1.074216 2.120187 2.708352 3.467934 3.254044 9 H 2.106853 1.076392 2.106909 3.339043 3.142317 10 H 2.707878 2.119948 1.074252 2.417502 3.253660 11 H 3.376865 2.128441 1.073936 2.572376 3.409832 12 H 3.467367 3.253651 2.417506 1.074252 2.119946 13 H 4.106925 3.409844 2.572372 1.073936 2.128443 14 H 3.338977 3.142317 3.339029 2.106909 1.076392 15 H 2.571428 3.408851 4.106262 3.376733 2.128309 16 H 2.417702 3.254054 3.467966 2.708358 2.120189 6 7 8 9 10 6 C 0.000000 7 H 2.571424 0.000000 8 H 2.417706 1.808597 0.000000 9 H 3.338964 2.425957 3.048045 0.000000 10 H 3.467400 3.761719 2.561388 3.047974 0.000000 11 H 4.106924 4.248091 3.762071 2.426420 1.808497 12 H 2.707871 4.443161 3.371296 4.020296 2.191785 13 H 3.376867 4.955774 4.444165 3.727414 2.977703 14 H 2.106854 3.726184 4.020566 3.135632 4.020294 15 H 1.073935 2.551022 2.977212 3.726151 4.443189 16 H 1.074216 2.977190 2.192338 4.020564 3.371357 11 12 13 14 15 11 H 0.000000 12 H 2.977725 0.000000 13 H 2.553225 1.808497 0.000000 14 H 3.727382 3.047973 2.426424 0.000000 15 H 4.955757 3.761714 4.248091 2.425953 0.000000 16 H 4.444193 2.561388 3.762075 3.048046 1.808597 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069932 -1.206340 0.178445 2 6 0 1.389758 -0.000008 -0.414075 3 6 0 1.069986 1.206377 0.178323 4 6 0 -1.069964 1.206390 0.178341 5 6 0 -1.389758 0.000020 -0.414075 6 6 0 -1.069953 -1.206327 0.178427 7 1 0 1.275496 -2.123967 -0.340246 8 1 0 1.096151 -1.280896 1.249751 9 1 0 1.567816 -0.000125 -1.475637 10 1 0 1.095910 1.280492 1.249701 11 1 0 1.276627 2.124124 -0.339729 12 1 0 -1.095874 1.280482 1.249721 13 1 0 -1.276598 2.124151 -0.339689 14 1 0 -1.567816 -0.000078 -1.475637 15 1 0 -1.275526 -2.123940 -0.340286 16 1 0 -1.096187 -1.280906 1.249731 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349094 3.7587295 2.3802615 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8299859797 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.71D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540472114 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0087 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 9.50D-02 1.39D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.83D-02 3.83D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-04 1.70D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.67D-07 7.94D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.12D-10 1.89D-06. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 6.89D-14 4.31D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 245 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17905 -10.17905 -10.17904 -10.17904 -10.16595 Alpha occ. eigenvalues -- -10.16593 -0.80357 -0.75957 -0.69097 -0.63891 Alpha occ. eigenvalues -- -0.56784 -0.52635 -0.48257 -0.45114 -0.43953 Alpha occ. eigenvalues -- -0.39940 -0.38162 -0.37381 -0.35301 -0.34424 Alpha occ. eigenvalues -- -0.33464 -0.23462 -0.20688 Alpha virt. eigenvalues -- 0.00094 0.02223 0.09752 0.11803 0.13197 Alpha virt. eigenvalues -- 0.14517 0.14694 0.17900 0.18951 0.19805 Alpha virt. eigenvalues -- 0.20298 0.23934 0.24203 0.26942 0.33063 Alpha virt. eigenvalues -- 0.36953 0.41457 0.48176 0.50550 0.54230 Alpha virt. eigenvalues -- 0.55703 0.55981 0.57933 0.61241 0.62066 Alpha virt. eigenvalues -- 0.64043 0.64994 0.67850 0.72206 0.74162 Alpha virt. eigenvalues -- 0.78741 0.80552 0.84664 0.86286 0.88310 Alpha virt. eigenvalues -- 0.88548 0.89226 0.90478 0.91760 0.93643 Alpha virt. eigenvalues -- 0.95247 0.96988 0.99366 1.02552 1.13160 Alpha virt. eigenvalues -- 1.15343 1.22142 1.24560 1.29300 1.42458 Alpha virt. eigenvalues -- 1.52155 1.55513 1.56337 1.63386 1.66357 Alpha virt. eigenvalues -- 1.73482 1.77621 1.82363 1.86826 1.91886 Alpha virt. eigenvalues -- 1.97191 2.03264 2.05888 2.07521 2.10069 Alpha virt. eigenvalues -- 2.10205 2.17885 2.19780 2.27042 2.27188 Alpha virt. eigenvalues -- 2.32429 2.33678 2.38863 2.52109 2.53136 Alpha virt. eigenvalues -- 2.59524 2.60997 2.77418 2.82973 2.87280 Alpha virt. eigenvalues -- 2.92558 4.14223 4.27743 4.31846 4.40364 Alpha virt. eigenvalues -- 4.43176 4.54714 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096630 0.575850 -0.041895 -0.025142 -0.029086 0.108790 2 C 0.575850 4.718033 0.575886 -0.029069 -0.050083 -0.029085 3 C -0.041895 0.575886 5.096526 0.108845 -0.029069 -0.025143 4 C -0.025142 -0.029069 0.108845 5.096524 0.575887 -0.041895 5 C -0.029086 -0.050083 -0.029069 0.575887 4.718033 0.575849 6 C 0.108790 -0.029085 -0.025143 -0.041895 0.575849 5.096632 7 H 0.366580 -0.025942 0.005718 0.000257 0.000408 -0.008870 8 H 0.372705 -0.035261 -0.009742 0.001408 -0.001678 -0.014687 9 H -0.056203 0.380603 -0.056209 0.000434 -0.001402 0.000438 10 H -0.009744 -0.035293 0.372692 -0.014706 -0.001682 0.001412 11 H 0.005718 -0.025935 0.366579 -0.008858 0.000408 0.000257 12 H 0.001412 -0.001682 -0.014706 0.372692 -0.035293 -0.009744 13 H 0.000257 0.000408 -0.008858 0.366579 -0.025935 0.005718 14 H 0.000438 -0.001402 0.000434 -0.056209 0.380603 -0.056203 15 H -0.008870 0.000408 0.000257 0.005718 -0.025942 0.366580 16 H -0.014687 -0.001678 0.001408 -0.009742 -0.035260 0.372704 7 8 9 10 11 12 1 C 0.366580 0.372705 -0.056203 -0.009744 0.005718 0.001412 2 C -0.025942 -0.035261 0.380603 -0.035293 -0.025935 -0.001682 3 C 0.005718 -0.009742 -0.056209 0.372692 0.366579 -0.014706 4 C 0.000257 0.001408 0.000434 -0.014706 -0.008858 0.372692 5 C 0.000408 -0.001678 -0.001402 -0.001682 0.000408 -0.035293 6 C -0.008870 -0.014687 0.000438 0.001412 0.000257 -0.009744 7 H 0.567306 -0.042045 -0.007520 -0.000053 -0.000240 -0.000011 8 H -0.042045 0.574834 0.006182 0.005329 -0.000054 -0.000227 9 H -0.007520 0.006182 0.619640 0.006185 -0.007512 -0.000072 10 H -0.000053 0.005329 0.006185 0.574941 -0.042051 -0.005143 11 H -0.000240 -0.000054 -0.007512 -0.042051 0.567290 0.001115 12 H -0.000011 -0.000227 -0.000072 -0.005143 0.001115 0.574942 13 H -0.000002 -0.000011 0.000077 0.001115 -0.002163 -0.042051 14 H 0.000077 -0.000072 -0.000458 -0.000072 0.000077 0.006185 15 H -0.002171 0.001115 0.000077 -0.000011 -0.000002 -0.000053 16 H 0.001115 -0.005142 -0.000072 -0.000226 -0.000011 0.005329 13 14 15 16 1 C 0.000257 0.000438 -0.008870 -0.014687 2 C 0.000408 -0.001402 0.000408 -0.001678 3 C -0.008858 0.000434 0.000257 0.001408 4 C 0.366579 -0.056209 0.005718 -0.009742 5 C -0.025935 0.380603 -0.025942 -0.035260 6 C 0.005718 -0.056203 0.366580 0.372704 7 H -0.000002 0.000077 -0.002171 0.001115 8 H -0.000011 -0.000072 0.001115 -0.005142 9 H 0.000077 -0.000458 0.000077 -0.000072 10 H 0.001115 -0.000072 -0.000011 -0.000226 11 H -0.002163 0.000077 -0.000002 -0.000011 12 H -0.042051 0.006185 -0.000053 0.005329 13 H 0.567290 -0.007512 -0.000240 -0.000054 14 H -0.007512 0.619640 -0.007520 0.006182 15 H -0.000240 -0.007520 0.567306 -0.042045 16 H -0.000054 0.006182 -0.042045 0.574833 Mulliken charges: 1 1 C -0.342754 2 C -0.015759 3 C -0.342722 4 C -0.342721 5 C -0.015759 6 C -0.342755 7 H 0.145392 8 H 0.147345 9 H 0.115810 10 H 0.147306 11 H 0.145381 12 H 0.147306 13 H 0.145381 14 H 0.115810 15 H 0.145392 16 H 0.147346 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050017 2 C 0.100052 3 C -0.050035 4 C -0.050034 5 C 0.100052 6 C -0.050018 APT charges: 1 1 C -0.861169 2 C -0.425664 3 C -0.861427 4 C -0.861425 5 C -0.425664 6 C -0.861171 7 H 0.496035 8 H 0.377866 9 H 0.400329 10 H 0.377655 11 H 0.496375 12 H 0.377651 13 H 0.496377 14 H 0.400329 15 H 0.496033 16 H 0.377870 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012733 2 C -0.025335 3 C 0.012603 4 C 0.012603 5 C -0.025335 6 C 0.012732 Electronic spatial extent (au): = 585.5463 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0007 Z= 0.0568 Tot= 0.0568 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6460 YY= -35.5359 ZZ= -35.4737 XY= 0.0000 XZ= 0.0000 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7608 YY= 2.3493 ZZ= 2.4115 XY= 0.0000 XZ= 0.0000 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0007 ZZZ= 1.1658 XYY= 0.0000 XXY= 0.0077 XXZ= -2.1699 XZZ= 0.0000 YZZ= -0.0045 YYZ= -1.5942 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -413.3464 YYYY= -311.9527 ZZZZ= -93.7935 XXXY= 0.0003 XXXZ= 0.0000 YYYX= -0.0001 YYYZ= 0.0025 ZZZX= 0.0000 ZZZY= -0.0021 XXYY= -115.8657 XXZZ= -75.5256 YYZZ= -68.7284 XXYZ= -0.0046 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 2.288299859797D+02 E-N=-1.000079402677D+03 KE= 2.325246808448D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 117.738 0.000 133.406 0.000 -0.003 79.725 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002453905 0.002045508 -0.001244497 2 6 -0.009570480 0.000009178 0.002324068 3 6 0.002414325 -0.002047677 -0.001155155 4 6 -0.002414363 -0.002047690 -0.001155032 5 6 0.009570480 0.000009265 0.002324059 6 6 -0.002453874 0.002045501 -0.001244618 7 1 -0.002902747 0.008247301 -0.003790355 8 1 -0.000741861 0.001031767 0.008957769 9 1 -0.000998521 -0.000003617 -0.010210901 10 1 -0.000743254 -0.001041190 0.008940333 11 1 -0.002858893 -0.008241190 -0.003821260 12 1 0.000743172 -0.001041168 0.008940336 13 1 0.002858768 -0.008241232 -0.003821209 14 1 0.000998527 -0.000003799 -0.010210895 15 1 0.002902868 0.008247252 -0.003790411 16 1 0.000741948 0.001031793 0.008957766 ------------------------------------------------------------------- Cartesian Forces: Max 0.010210901 RMS 0.004874644 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012814140 RMS 0.004340260 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03703 0.00247 0.00747 0.00943 0.01300 Eigenvalues --- 0.01491 0.02540 0.02667 0.03227 0.03332 Eigenvalues --- 0.03975 0.04144 0.04425 0.05093 0.05419 Eigenvalues --- 0.05568 0.05582 0.05663 0.05899 0.06185 Eigenvalues --- 0.07164 0.07250 0.08428 0.11016 0.11048 Eigenvalues --- 0.12231 0.13666 0.18815 0.37748 0.37999 Eigenvalues --- 0.38204 0.38328 0.38584 0.38813 0.38871 Eigenvalues --- 0.38877 0.38884 0.39097 0.40935 0.46143 Eigenvalues --- 0.46423 0.54974 Eigenvectors required to have negative eigenvalues: R7 R2 D42 D6 D20 1 -0.56592 0.56568 -0.12137 0.12137 0.12116 D34 D39 D5 D17 D33 1 -0.12116 -0.11917 0.11917 0.11907 -0.11907 RFO step: Lambda0=4.552390201D-10 Lambda=-4.87728149D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02856386 RMS(Int)= 0.00011325 Iteration 2 RMS(Cart)= 0.00010545 RMS(Int)= 0.00003458 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61070 0.01280 0.00000 0.02219 0.02219 2.63289 R2 4.04380 0.00649 0.00000 0.09018 0.09018 4.13397 R3 2.02944 0.00943 0.00000 0.02367 0.02367 2.05312 R4 2.02997 0.00902 0.00000 0.02290 0.02290 2.05287 R5 2.61066 0.01281 0.00000 0.02223 0.02223 2.63290 R6 2.03409 0.01024 0.00000 0.02638 0.02638 2.06047 R7 4.04392 0.00646 0.00000 0.08999 0.08999 4.13391 R8 2.03004 0.00901 0.00000 0.02284 0.02284 2.05288 R9 2.02944 0.00944 0.00000 0.02367 0.02367 2.05312 R10 2.61066 0.01281 0.00000 0.02223 0.02223 2.63290 R11 2.03004 0.00901 0.00000 0.02284 0.02284 2.05288 R12 2.02944 0.00944 0.00000 0.02367 0.02367 2.05312 R13 2.61070 0.01280 0.00000 0.02219 0.02219 2.63289 R14 2.03409 0.01024 0.00000 0.02638 0.02638 2.06047 R15 2.02944 0.00943 0.00000 0.02367 0.02367 2.05312 R16 2.02997 0.00902 0.00000 0.02290 0.02290 2.05287 A1 1.80441 0.00058 0.00000 0.00477 0.00470 1.80911 A2 2.08822 -0.00013 0.00000 -0.00012 -0.00021 2.08800 A3 2.07451 -0.00010 0.00000 -0.00009 -0.00009 2.07442 A4 1.76340 0.00092 0.00000 0.01503 0.01503 1.77843 A5 1.59522 -0.00047 0.00000 -0.00959 -0.00957 1.58565 A6 2.00171 -0.00033 0.00000 -0.00552 -0.00548 1.99622 A7 2.12352 0.00038 0.00000 0.00744 0.00741 2.13093 A8 2.05012 -0.00035 0.00000 -0.00514 -0.00514 2.04498 A9 2.05024 -0.00035 0.00000 -0.00523 -0.00523 2.04500 A10 1.80439 0.00058 0.00000 0.00481 0.00474 1.80913 A11 2.07410 -0.00008 0.00000 0.00024 0.00025 2.07435 A12 2.08846 -0.00014 0.00000 -0.00034 -0.00043 2.08803 A13 1.59492 -0.00047 0.00000 -0.00936 -0.00934 1.58559 A14 1.76442 0.00089 0.00000 0.01423 0.01423 1.77864 A15 2.00148 -0.00032 0.00000 -0.00534 -0.00531 1.99617 A16 1.80439 0.00058 0.00000 0.00481 0.00474 1.80913 A17 1.59493 -0.00047 0.00000 -0.00936 -0.00934 1.58559 A18 1.76441 0.00089 0.00000 0.01423 0.01423 1.77864 A19 2.07409 -0.00008 0.00000 0.00025 0.00025 2.07434 A20 2.08846 -0.00014 0.00000 -0.00034 -0.00043 2.08804 A21 2.00148 -0.00032 0.00000 -0.00534 -0.00531 1.99617 A22 2.12352 0.00038 0.00000 0.00744 0.00741 2.13093 A23 2.05024 -0.00035 0.00000 -0.00523 -0.00523 2.04500 A24 2.05012 -0.00035 0.00000 -0.00514 -0.00514 2.04498 A25 1.80441 0.00058 0.00000 0.00477 0.00470 1.80911 A26 1.76340 0.00092 0.00000 0.01503 0.01503 1.77843 A27 1.59521 -0.00047 0.00000 -0.00959 -0.00956 1.58565 A28 2.08821 -0.00013 0.00000 -0.00011 -0.00021 2.08800 A29 2.07451 -0.00010 0.00000 -0.00009 -0.00009 2.07442 A30 2.00171 -0.00033 0.00000 -0.00552 -0.00548 1.99622 D1 1.13035 -0.00143 0.00000 -0.01415 -0.01417 1.11618 D2 -1.63880 -0.00038 0.00000 -0.00407 -0.00407 -1.64286 D3 3.07137 0.00007 0.00000 0.00787 0.00785 3.07922 D4 0.30223 0.00112 0.00000 0.01796 0.01795 0.32017 D5 -0.60094 -0.00118 0.00000 -0.00557 -0.00557 -0.60651 D6 2.91310 -0.00013 0.00000 0.00452 0.00453 2.91763 D7 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D8 2.17053 0.00047 0.00000 0.00812 0.00820 2.17873 D9 -2.09686 0.00014 0.00000 0.00208 0.00210 -2.09476 D10 -2.17057 -0.00047 0.00000 -0.00811 -0.00819 -2.17876 D11 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D12 2.01577 -0.00033 0.00000 -0.00603 -0.00609 2.00968 D13 2.09682 -0.00014 0.00000 -0.00207 -0.00209 2.09473 D14 -2.01582 0.00033 0.00000 0.00605 0.00610 -2.00971 D15 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D16 -1.13032 0.00142 0.00000 0.01413 0.01414 -1.11618 D17 0.60048 0.00118 0.00000 0.00595 0.00595 0.60643 D18 -3.07271 -0.00003 0.00000 -0.00681 -0.00679 -3.07950 D19 1.63880 0.00037 0.00000 0.00406 0.00406 1.64287 D20 -2.91359 0.00013 0.00000 -0.00412 -0.00413 -2.91772 D21 -0.30359 -0.00108 0.00000 -0.01688 -0.01687 -0.32046 D22 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D23 2.09630 -0.00012 0.00000 -0.00165 -0.00167 2.09464 D24 -2.17126 -0.00045 0.00000 -0.00756 -0.00763 -2.17889 D25 -2.09635 0.00012 0.00000 0.00166 0.00168 -2.09467 D26 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 D27 2.01560 -0.00033 0.00000 -0.00590 -0.00596 2.00964 D28 2.17122 0.00045 0.00000 0.00757 0.00765 2.17886 D29 -2.01564 0.00033 0.00000 0.00592 0.00597 -2.00967 D30 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D31 1.13034 -0.00142 0.00000 -0.01414 -0.01415 1.11619 D32 -1.63878 -0.00037 0.00000 -0.00407 -0.00407 -1.64285 D33 -0.60046 -0.00118 0.00000 -0.00596 -0.00596 -0.60642 D34 2.91361 -0.00013 0.00000 0.00411 0.00412 2.91773 D35 3.07273 0.00003 0.00000 0.00681 0.00679 3.07951 D36 0.30361 0.00108 0.00000 0.01688 0.01687 0.32047 D37 -1.13033 0.00143 0.00000 0.01415 0.01416 -1.11617 D38 -3.07136 -0.00007 0.00000 -0.00787 -0.00785 -3.07921 D39 0.60096 0.00118 0.00000 0.00557 0.00557 0.60652 D40 1.63881 0.00038 0.00000 0.00406 0.00406 1.64288 D41 -0.30221 -0.00112 0.00000 -0.01796 -0.01795 -0.32016 D42 -2.91309 0.00013 0.00000 -0.00452 -0.00453 -2.91762 Item Value Threshold Converged? Maximum Force 0.012814 0.000450 NO RMS Force 0.004340 0.000300 NO Maximum Displacement 0.079866 0.001800 NO RMS Displacement 0.028570 0.001200 NO Predicted change in Energy=-2.508098D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093791 1.219166 0.176873 2 6 0 -1.422708 0.000017 -0.411918 3 6 0 -1.093795 -1.219090 0.176976 4 6 0 1.093773 -1.219104 0.176988 5 6 0 1.422708 -0.000010 -0.411919 6 6 0 1.093813 1.219151 0.176860 7 1 0 -1.317757 2.145481 -0.344838 8 1 0 -1.109920 1.299505 1.260112 9 1 0 -1.608119 -0.000015 -1.486390 10 1 0 -1.109869 -1.299242 1.260235 11 1 0 -1.317996 -2.145472 -0.344515 12 1 0 1.109837 -1.299240 1.260249 13 1 0 1.317963 -2.145498 -0.344487 14 1 0 1.608119 -0.000056 -1.486390 15 1 0 1.317789 2.145455 -0.344866 16 1 0 1.109952 1.299506 1.260098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393264 0.000000 3 C 2.438255 1.393270 0.000000 4 C 3.275759 2.857577 2.187568 0.000000 5 C 2.857592 2.845415 2.857576 1.393270 0.000000 6 C 2.187604 2.857591 3.275767 2.438255 1.393264 7 H 1.086463 2.149076 3.412152 4.172315 3.481060 8 H 1.086334 2.140605 2.741672 3.517501 3.301307 9 H 2.125412 1.090352 2.125431 3.399004 3.215649 10 H 2.741588 2.140570 1.086339 2.456803 3.301219 11 H 3.412170 2.149101 1.086464 2.635669 3.481236 12 H 3.517392 3.301211 2.456807 1.086339 2.140568 13 H 4.172450 3.481244 2.635666 1.086464 2.149102 14 H 3.399010 3.215649 3.398995 2.125431 1.090352 15 H 2.635516 3.481052 4.172316 3.412151 2.149075 16 H 2.456892 3.301314 3.517525 2.741676 2.140607 6 7 8 9 10 6 C 0.000000 7 H 2.635513 0.000000 8 H 2.456895 1.826126 0.000000 9 H 3.399000 2.447571 3.078998 0.000000 10 H 3.517416 3.805994 2.598747 3.078992 0.000000 11 H 4.172450 4.290953 3.806047 2.447660 1.826101 12 H 2.741584 4.509503 3.417718 4.076677 2.219706 13 H 3.412171 5.035824 4.509701 3.803814 3.030784 14 H 2.125413 3.803580 4.076748 3.216238 4.076676 15 H 1.086463 2.635546 3.030736 3.803558 4.509524 16 H 1.086334 3.030720 2.219872 4.076747 3.417762 11 12 13 14 15 11 H 0.000000 12 H 3.030800 0.000000 13 H 2.635959 1.826101 0.000000 14 H 3.803792 3.078992 2.447663 0.000000 15 H 5.035813 3.805990 4.290953 2.447568 0.000000 16 H 4.509722 2.598746 3.806050 3.078998 1.826126 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.093793 -1.219138 0.177039 2 6 0 1.422708 0.000011 -0.411753 3 6 0 1.093793 1.219118 0.177142 4 6 0 -1.093775 1.219129 0.177154 5 6 0 -1.422708 0.000033 -0.411753 6 6 0 -1.093811 -1.219127 0.177026 7 1 0 1.317761 -2.145452 -0.344672 8 1 0 1.109922 -1.299477 1.260278 9 1 0 1.608119 0.000044 -1.486224 10 1 0 1.109867 1.299270 1.260401 11 1 0 1.317992 2.145501 -0.344350 12 1 0 -1.109839 1.299265 1.260415 13 1 0 -1.317967 2.145522 -0.344321 14 1 0 -1.608119 0.000080 -1.486224 15 1 0 -1.317785 -2.145431 -0.344700 16 1 0 -1.109950 -1.299482 1.260264 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4484998 3.6075889 2.2983408 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6820664025 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.96D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\Part_G\jhBoatTS_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000019 0.000000 -0.000001 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543058780 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0101 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 -0.000318764 0.000021318 -0.000248710 2 6 -0.000840704 0.000001385 0.000427118 3 6 -0.000322615 -0.000020790 -0.000233374 4 6 0.000322626 -0.000020814 -0.000233351 5 6 0.000840703 0.000001475 0.000427119 6 6 0.000318752 0.000021294 -0.000248733 7 1 -0.000256296 0.000380046 -0.000107105 8 1 -0.000019114 0.000058174 0.000401703 9 1 0.000038408 -0.000001156 -0.000525433 10 1 -0.000022172 -0.000059765 0.000399580 11 1 -0.000246603 -0.000379166 -0.000113778 12 1 0.000022192 -0.000059865 0.000399571 13 1 0.000246581 -0.000379124 -0.000113862 14 1 -0.000038406 -0.000001176 -0.000525432 15 1 0.000256317 0.000380086 -0.000107024 16 1 0.000019096 0.000058077 0.000401712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000840704 RMS 0.000306705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000997381 RMS 0.000248462 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 --- -0.03703 0.00247 0.00747 0.00935 0.01300 Eigenvalues --- 0.01494 0.02540 0.02667 0.03229 0.03331 Eigenvalues --- 0.03975 0.04144 0.04425 0.05093 0.05419 Eigenvalues --- 0.05563 0.05567 0.05663 0.05894 0.06185 Eigenvalues --- 0.07068 0.07250 0.08250 0.11016 0.11048 Eigenvalues --- 0.12230 0.13664 0.18772 0.37748 0.37866 Eigenvalues --- 0.38204 0.38328 0.38584 0.38813 0.38824 Eigenvalues --- 0.38877 0.38884 0.38893 0.40935 0.46139 Eigenvalues --- 0.46421 0.54694 Eigenvectors required to have negative eigenvalues: R7 R2 D42 D6 D20 1 -0.56693 0.56686 -0.12143 0.12143 0.12123 D34 D39 D5 D17 D33 1 -0.12123 -0.11926 0.11926 0.11918 -0.11918 RFO step: Lambda0=2.747628930D-10 Lambda=-5.76234844D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00524273 RMS(Int)= 0.00000797 Iteration 2 RMS(Cart)= 0.00000813 RMS(Int)= 0.00000405 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63289 0.00052 0.00000 0.00015 0.00015 2.63304 R2 4.13397 0.00100 0.00000 0.02904 0.02904 4.16301 R3 2.05312 0.00043 0.00000 0.00106 0.00106 2.05418 R4 2.05287 0.00041 0.00000 0.00103 0.00103 2.05391 R5 2.63290 0.00052 0.00000 0.00014 0.00014 2.63304 R6 2.06047 0.00051 0.00000 0.00150 0.00150 2.06197 R7 4.13391 0.00099 0.00000 0.02909 0.02909 4.16300 R8 2.05288 0.00040 0.00000 0.00102 0.00102 2.05391 R9 2.05312 0.00043 0.00000 0.00106 0.00106 2.05418 R10 2.63290 0.00052 0.00000 0.00015 0.00014 2.63304 R11 2.05288 0.00040 0.00000 0.00102 0.00102 2.05391 R12 2.05312 0.00043 0.00000 0.00106 0.00106 2.05418 R13 2.63289 0.00052 0.00000 0.00015 0.00015 2.63304 R14 2.06047 0.00051 0.00000 0.00150 0.00150 2.06197 R15 2.05312 0.00043 0.00000 0.00106 0.00106 2.05418 R16 2.05287 0.00041 0.00000 0.00103 0.00103 2.05391 A1 1.80911 0.00009 0.00000 -0.00223 -0.00223 1.80689 A2 2.08800 -0.00003 0.00000 0.00137 0.00136 2.08937 A3 2.07442 -0.00001 0.00000 0.00122 0.00120 2.07562 A4 1.77843 0.00013 0.00000 0.00089 0.00089 1.77932 A5 1.58565 -0.00010 0.00000 -0.00491 -0.00491 1.58074 A6 1.99622 -0.00003 0.00000 0.00060 0.00059 1.99681 A7 2.13093 0.00000 0.00000 0.00270 0.00269 2.13362 A8 2.04498 -0.00002 0.00000 -0.00048 -0.00048 2.04450 A9 2.04500 -0.00002 0.00000 -0.00050 -0.00051 2.04450 A10 1.80913 0.00009 0.00000 -0.00224 -0.00224 1.80689 A11 2.07435 -0.00001 0.00000 0.00129 0.00127 2.07562 A12 2.08803 -0.00003 0.00000 0.00133 0.00133 2.08936 A13 1.58559 -0.00009 0.00000 -0.00485 -0.00485 1.58074 A14 1.77864 0.00013 0.00000 0.00070 0.00070 1.77935 A15 1.99617 -0.00003 0.00000 0.00064 0.00063 1.99681 A16 1.80913 0.00009 0.00000 -0.00224 -0.00224 1.80689 A17 1.58559 -0.00009 0.00000 -0.00485 -0.00485 1.58074 A18 1.77864 0.00013 0.00000 0.00070 0.00070 1.77934 A19 2.07434 -0.00001 0.00000 0.00129 0.00127 2.07562 A20 2.08804 -0.00003 0.00000 0.00133 0.00133 2.08936 A21 1.99617 -0.00003 0.00000 0.00064 0.00063 1.99681 A22 2.13093 0.00000 0.00000 0.00270 0.00269 2.13362 A23 2.04500 -0.00002 0.00000 -0.00050 -0.00051 2.04450 A24 2.04498 -0.00002 0.00000 -0.00048 -0.00048 2.04450 A25 1.80911 0.00009 0.00000 -0.00223 -0.00223 1.80689 A26 1.77843 0.00013 0.00000 0.00089 0.00089 1.77932 A27 1.58565 -0.00010 0.00000 -0.00491 -0.00491 1.58074 A28 2.08800 -0.00003 0.00000 0.00137 0.00137 2.08937 A29 2.07442 -0.00001 0.00000 0.00122 0.00120 2.07562 A30 1.99622 -0.00003 0.00000 0.00060 0.00059 1.99681 D1 1.11618 -0.00018 0.00000 0.00321 0.00321 1.11939 D2 -1.64286 -0.00005 0.00000 -0.00170 -0.00170 -1.64457 D3 3.07922 0.00003 0.00000 0.00340 0.00340 3.08262 D4 0.32017 0.00016 0.00000 -0.00151 -0.00151 0.31867 D5 -0.60651 -0.00012 0.00000 0.00997 0.00997 -0.59654 D6 2.91763 0.00001 0.00000 0.00506 0.00506 2.92269 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 2.17873 0.00006 0.00000 0.00098 0.00097 2.17970 D9 -2.09476 0.00003 0.00000 0.00052 0.00051 -2.09425 D10 -2.17876 -0.00006 0.00000 -0.00095 -0.00095 -2.17971 D11 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D12 2.00968 -0.00004 0.00000 -0.00045 -0.00045 2.00923 D13 2.09473 -0.00003 0.00000 -0.00049 -0.00048 2.09425 D14 -2.00971 0.00004 0.00000 0.00047 0.00048 -2.00923 D15 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D16 -1.11618 0.00018 0.00000 -0.00321 -0.00321 -1.11939 D17 0.60643 0.00012 0.00000 -0.00989 -0.00989 0.59654 D18 -3.07950 -0.00002 0.00000 -0.00315 -0.00315 -3.08265 D19 1.64287 0.00005 0.00000 0.00170 0.00170 1.64457 D20 -2.91772 -0.00001 0.00000 -0.00497 -0.00497 -2.92269 D21 -0.32046 -0.00015 0.00000 0.00176 0.00177 -0.31870 D22 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D23 2.09464 -0.00002 0.00000 -0.00040 -0.00040 2.09424 D24 -2.17889 -0.00006 0.00000 -0.00083 -0.00082 -2.17972 D25 -2.09467 0.00002 0.00000 0.00043 0.00042 -2.09424 D26 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D27 2.00964 -0.00004 0.00000 -0.00041 -0.00042 2.00923 D28 2.17886 0.00006 0.00000 0.00085 0.00085 2.17971 D29 -2.00967 0.00004 0.00000 0.00044 0.00044 -2.00923 D30 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D31 1.11619 -0.00018 0.00000 0.00320 0.00320 1.11939 D32 -1.64285 -0.00005 0.00000 -0.00171 -0.00171 -1.64457 D33 -0.60642 -0.00012 0.00000 0.00988 0.00988 -0.59654 D34 2.91773 0.00001 0.00000 0.00496 0.00496 2.92269 D35 3.07951 0.00002 0.00000 0.00314 0.00314 3.08266 D36 0.32047 0.00015 0.00000 -0.00177 -0.00177 0.31870 D37 -1.11617 0.00018 0.00000 -0.00322 -0.00322 -1.11939 D38 -3.07921 -0.00003 0.00000 -0.00341 -0.00341 -3.08262 D39 0.60652 0.00012 0.00000 -0.00998 -0.00998 0.59654 D40 1.64288 0.00005 0.00000 0.00169 0.00169 1.64457 D41 -0.32016 -0.00016 0.00000 0.00150 0.00150 -0.31866 D42 -2.91762 -0.00001 0.00000 -0.00507 -0.00507 -2.92269 Item Value Threshold Converged? Maximum Force 0.000997 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.016525 0.001800 NO RMS Displacement 0.005245 0.001200 NO Predicted change in Energy=-2.888257D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101476 1.220155 0.176672 2 6 0 -1.427392 0.000017 -0.411926 3 6 0 -1.101492 -1.220051 0.176834 4 6 0 1.101472 -1.220069 0.176836 5 6 0 1.427392 -0.000008 -0.411926 6 6 0 1.101496 1.220137 0.176671 7 1 0 -1.326498 2.147042 -0.344734 8 1 0 -1.112282 1.300486 1.260526 9 1 0 -1.613401 -0.000053 -1.487100 10 1 0 -1.112299 -1.300234 1.260699 11 1 0 -1.326558 -2.147003 -0.344439 12 1 0 1.112276 -1.300250 1.260701 13 1 0 1.326522 -2.147026 -0.344435 14 1 0 1.613401 -0.000082 -1.487100 15 1 0 1.326534 2.147020 -0.344738 16 1 0 1.112305 1.300471 1.260524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393344 0.000000 3 C 2.440206 1.393347 0.000000 4 C 3.287502 2.868868 2.202964 0.000000 5 C 2.868871 2.854785 2.868868 1.393347 0.000000 6 C 2.202972 2.868870 3.287503 2.440206 1.393344 7 H 1.087023 2.150445 3.414671 4.183840 3.492600 8 H 1.086880 2.141871 2.743650 3.525378 3.307314 9 H 2.125821 1.091146 2.125823 3.409935 3.225279 10 H 2.743646 2.141871 1.086881 2.466165 3.307310 11 H 3.414670 2.150445 1.087023 2.650710 3.492619 12 H 3.525373 3.307309 2.466165 1.086881 2.141871 13 H 4.183854 3.492619 2.650709 1.087023 2.150446 14 H 3.409938 3.225279 3.409934 2.125823 1.091146 15 H 2.650694 3.492599 4.183840 3.414671 2.150445 16 H 2.466173 3.307315 3.525381 2.743650 2.141871 6 7 8 9 10 6 C 0.000000 7 H 2.650693 0.000000 8 H 2.466174 1.827404 0.000000 9 H 3.409936 2.448945 3.080905 0.000000 10 H 3.525377 3.808807 2.600720 3.080905 0.000000 11 H 4.183854 4.294045 3.808807 2.448948 1.827401 12 H 2.743645 4.517617 3.422351 4.082921 2.224576 13 H 3.414670 5.047528 4.517633 3.815537 3.039961 14 H 2.125821 3.815515 4.082925 3.226803 4.082921 15 H 1.087023 2.653032 3.039953 3.815512 4.517620 16 H 1.086880 3.039951 2.224587 4.082925 3.422357 11 12 13 14 15 11 H 0.000000 12 H 3.039963 0.000000 13 H 2.653080 1.827401 0.000000 14 H 3.815534 3.080905 2.448948 0.000000 15 H 5.047527 3.808807 4.294045 2.448945 0.000000 16 H 4.517636 2.600720 3.808807 3.080905 1.827404 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.101484 -1.220115 0.176914 2 6 0 1.427392 0.000025 -0.411684 3 6 0 1.101484 1.220091 0.177076 4 6 0 -1.101481 1.220093 0.177078 5 6 0 -1.427392 0.000029 -0.411684 6 6 0 -1.101487 -1.220114 0.176913 7 1 0 1.326514 -2.147001 -0.344492 8 1 0 1.112292 -1.300447 1.260768 9 1 0 1.613401 0.000096 -1.486858 10 1 0 1.112290 1.300274 1.260941 11 1 0 1.326542 2.147044 -0.344197 12 1 0 -1.112286 1.300274 1.260943 13 1 0 -1.326538 2.147048 -0.344193 14 1 0 -1.613401 0.000102 -1.486858 15 1 0 -1.326518 -2.146998 -0.344496 16 1 0 -1.112296 -1.300447 1.260766 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423648 3.5748123 2.2834888 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2323194900 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\Part_G\jhBoatTS_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000000 -0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543091937 A.U. after 9 cycles NFock= 9 Conv=0.90D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089242 -0.000008110 -0.000012735 2 6 -0.000129863 -0.000000218 0.000014456 3 6 -0.000089190 0.000008415 -0.000011877 4 6 0.000089181 0.000008380 -0.000011895 5 6 0.000129863 -0.000000169 0.000014457 6 6 0.000089250 -0.000008145 -0.000012718 7 1 -0.000027733 -0.000020254 0.000013073 8 1 -0.000013447 -0.000002233 -0.000012901 9 1 0.000007339 -0.000000003 0.000010456 10 1 -0.000013745 0.000002330 -0.000012986 11 1 -0.000026504 0.000020091 0.000012513 12 1 0.000013749 0.000002321 -0.000012988 13 1 0.000026511 0.000020093 0.000012512 14 1 -0.000007339 -0.000000004 0.000010456 15 1 0.000027725 -0.000020252 0.000013074 16 1 0.000013443 -0.000002243 -0.000012899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129863 RMS 0.000039224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000191910 RMS 0.000033584 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 --- -0.03703 0.00247 0.00747 0.00879 0.01300 Eigenvalues --- 0.01497 0.02540 0.02667 0.03221 0.03331 Eigenvalues --- 0.03975 0.04144 0.04425 0.05093 0.05419 Eigenvalues --- 0.05502 0.05567 0.05663 0.05892 0.06185 Eigenvalues --- 0.06853 0.07250 0.08019 0.11016 0.11047 Eigenvalues --- 0.12231 0.13664 0.18683 0.37748 0.37872 Eigenvalues --- 0.38204 0.38328 0.38584 0.38813 0.38831 Eigenvalues --- 0.38877 0.38884 0.38895 0.40935 0.46137 Eigenvalues --- 0.46420 0.54697 Eigenvectors required to have negative eigenvalues: R2 R7 D42 D6 D20 1 0.56699 -0.56679 -0.12166 0.12166 0.12141 D34 D39 D5 D17 D33 1 -0.12141 -0.11956 0.11956 0.11936 -0.11936 RFO step: Lambda0=1.296846311D-11 Lambda=-2.18153219D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00122943 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63304 -0.00002 0.00000 -0.00021 -0.00021 2.63283 R2 4.16301 0.00019 0.00000 0.00692 0.00692 4.16994 R3 2.05418 -0.00002 0.00000 -0.00006 -0.00006 2.05411 R4 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R5 2.63304 -0.00002 0.00000 -0.00022 -0.00022 2.63283 R6 2.06197 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R7 4.16300 0.00019 0.00000 0.00694 0.00694 4.16993 R8 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R9 2.05418 -0.00002 0.00000 -0.00006 -0.00006 2.05411 R10 2.63304 -0.00002 0.00000 -0.00022 -0.00022 2.63283 R11 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R12 2.05418 -0.00002 0.00000 -0.00006 -0.00006 2.05411 R13 2.63304 -0.00002 0.00000 -0.00021 -0.00021 2.63283 R14 2.06197 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R15 2.05418 -0.00002 0.00000 -0.00006 -0.00006 2.05411 R16 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 A1 1.80689 0.00003 0.00000 -0.00055 -0.00055 1.80634 A2 2.08937 -0.00002 0.00000 0.00022 0.00022 2.08959 A3 2.07562 -0.00001 0.00000 0.00026 0.00026 2.07588 A4 1.77932 0.00002 0.00000 0.00011 0.00011 1.77943 A5 1.58074 -0.00001 0.00000 -0.00108 -0.00108 1.57967 A6 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 A7 2.13362 -0.00005 0.00000 0.00040 0.00040 2.13402 A8 2.04450 0.00002 0.00000 0.00008 0.00008 2.04458 A9 2.04450 0.00002 0.00000 0.00008 0.00008 2.04458 A10 1.80689 0.00003 0.00000 -0.00055 -0.00055 1.80634 A11 2.07562 -0.00001 0.00000 0.00026 0.00026 2.07588 A12 2.08936 -0.00001 0.00000 0.00022 0.00022 2.08959 A13 1.58074 -0.00001 0.00000 -0.00107 -0.00107 1.57967 A14 1.77935 0.00002 0.00000 0.00008 0.00008 1.77943 A15 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 A16 1.80689 0.00003 0.00000 -0.00055 -0.00055 1.80634 A17 1.58074 -0.00001 0.00000 -0.00107 -0.00107 1.57967 A18 1.77934 0.00002 0.00000 0.00008 0.00008 1.77943 A19 2.07562 -0.00001 0.00000 0.00026 0.00026 2.07588 A20 2.08936 -0.00001 0.00000 0.00022 0.00022 2.08959 A21 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 A22 2.13362 -0.00005 0.00000 0.00040 0.00040 2.13402 A23 2.04450 0.00002 0.00000 0.00008 0.00008 2.04458 A24 2.04450 0.00002 0.00000 0.00008 0.00008 2.04458 A25 1.80689 0.00003 0.00000 -0.00055 -0.00055 1.80634 A26 1.77932 0.00002 0.00000 0.00011 0.00011 1.77943 A27 1.58074 -0.00001 0.00000 -0.00108 -0.00108 1.57967 A28 2.08937 -0.00002 0.00000 0.00022 0.00022 2.08959 A29 2.07562 -0.00001 0.00000 0.00026 0.00026 2.07588 A30 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 D1 1.11939 -0.00003 0.00000 0.00094 0.00094 1.12033 D2 -1.64457 -0.00001 0.00000 -0.00076 -0.00076 -1.64533 D3 3.08262 0.00001 0.00000 0.00080 0.00080 3.08342 D4 0.31867 0.00003 0.00000 -0.00091 -0.00091 0.31776 D5 -0.59654 -0.00003 0.00000 0.00246 0.00246 -0.59408 D6 2.92269 -0.00001 0.00000 0.00076 0.00076 2.92345 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.17970 0.00000 0.00000 0.00006 0.00006 2.17976 D9 -2.09425 0.00001 0.00000 0.00012 0.00012 -2.09413 D10 -2.17971 0.00000 0.00000 -0.00006 -0.00006 -2.17976 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.00923 0.00000 0.00000 0.00006 0.00006 2.00929 D13 2.09425 -0.00001 0.00000 -0.00012 -0.00012 2.09413 D14 -2.00923 0.00000 0.00000 -0.00006 -0.00006 -2.00929 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.11939 0.00003 0.00000 -0.00094 -0.00094 -1.12033 D17 0.59654 0.00003 0.00000 -0.00246 -0.00246 0.59408 D18 -3.08265 -0.00001 0.00000 -0.00076 -0.00076 -3.08342 D19 1.64457 0.00001 0.00000 0.00076 0.00076 1.64533 D20 -2.92269 0.00001 0.00000 -0.00075 -0.00075 -2.92345 D21 -0.31870 -0.00003 0.00000 0.00094 0.00094 -0.31776 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09424 -0.00001 0.00000 -0.00011 -0.00011 2.09413 D24 -2.17972 0.00000 0.00000 -0.00005 -0.00005 -2.17976 D25 -2.09424 0.00001 0.00000 0.00012 0.00012 -2.09413 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 2.00923 0.00000 0.00000 0.00007 0.00007 2.00929 D28 2.17971 0.00000 0.00000 0.00005 0.00005 2.17976 D29 -2.00923 0.00000 0.00000 -0.00006 -0.00006 -2.00929 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 1.11939 -0.00003 0.00000 0.00094 0.00094 1.12033 D32 -1.64457 -0.00001 0.00000 -0.00076 -0.00076 -1.64533 D33 -0.59654 -0.00003 0.00000 0.00246 0.00246 -0.59408 D34 2.92269 -0.00001 0.00000 0.00075 0.00075 2.92345 D35 3.08266 0.00001 0.00000 0.00076 0.00076 3.08342 D36 0.31870 0.00003 0.00000 -0.00094 -0.00094 0.31776 D37 -1.11939 0.00003 0.00000 -0.00094 -0.00094 -1.12033 D38 -3.08262 -0.00001 0.00000 -0.00080 -0.00080 -3.08342 D39 0.59654 0.00003 0.00000 -0.00246 -0.00246 0.59408 D40 1.64457 0.00001 0.00000 0.00076 0.00076 1.64533 D41 -0.31866 -0.00003 0.00000 0.00091 0.00091 -0.31776 D42 -2.92269 0.00001 0.00000 -0.00076 -0.00076 -2.92345 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.003669 0.001800 NO RMS Displacement 0.001230 0.001200 NO Predicted change in Energy=-1.090759D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103307 1.220191 0.176651 2 6 0 -1.428456 0.000016 -0.412032 3 6 0 -1.103327 -1.220084 0.176818 4 6 0 1.103307 -1.220103 0.176818 5 6 0 1.428456 -0.000008 -0.412032 6 6 0 1.103328 1.220173 0.176651 7 1 0 -1.328440 2.147081 -0.344631 8 1 0 -1.112945 1.300345 1.260500 9 1 0 -1.614940 -0.000056 -1.487115 10 1 0 -1.112967 -1.300089 1.260678 11 1 0 -1.328474 -2.147042 -0.344338 12 1 0 1.112946 -1.300108 1.260678 13 1 0 1.328438 -2.147064 -0.344338 14 1 0 1.614940 -0.000083 -1.487115 15 1 0 1.328476 2.147059 -0.344631 16 1 0 1.112967 1.300326 1.260501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.440275 1.393233 0.000000 4 C 3.290012 2.871456 2.206635 0.000000 5 C 2.871456 2.856912 2.871456 1.393233 0.000000 6 C 2.206635 2.871456 3.290012 2.440275 1.393233 7 H 1.086989 2.150450 3.414731 4.186076 3.494998 8 H 1.086852 2.141907 2.743542 3.526868 3.308625 9 H 2.125768 1.091137 2.125768 3.412631 3.227702 10 H 2.743542 2.141907 1.086852 2.468405 3.308626 11 H 3.414731 2.150450 1.086989 2.654125 3.494997 12 H 3.526868 3.308626 2.468405 1.086852 2.141907 13 H 4.186075 3.494996 2.654125 1.086989 2.150450 14 H 3.412631 3.227702 3.412631 2.125768 1.091137 15 H 2.654126 3.494998 4.186076 3.414731 2.150450 16 H 2.468405 3.308625 3.526868 2.743542 2.141907 6 7 8 9 10 6 C 0.000000 7 H 2.654126 0.000000 8 H 2.468405 1.827525 0.000000 9 H 3.412631 2.448990 3.080979 0.000000 10 H 3.526868 3.808731 2.600434 3.080979 0.000000 11 H 4.186075 4.294123 3.808731 2.448990 1.827525 12 H 2.743542 4.518904 3.423003 4.084344 2.225913 13 H 3.414731 5.049622 4.518903 3.818253 3.042023 14 H 2.125768 3.818255 4.084343 3.229880 4.084344 15 H 1.086989 2.656915 3.042024 3.818255 4.518904 16 H 1.086852 3.042024 2.225913 4.084343 3.423002 11 12 13 14 15 11 H 0.000000 12 H 3.042023 0.000000 13 H 2.656912 1.827525 0.000000 14 H 3.818253 3.080979 2.448990 0.000000 15 H 5.049622 3.808731 4.294123 2.448990 0.000000 16 H 4.518903 2.600434 3.808731 3.080979 1.827525 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103317 -1.220150 0.176924 2 6 0 1.428456 0.000028 -0.411759 3 6 0 1.103317 1.220126 0.177091 4 6 0 -1.103317 1.220126 0.177091 5 6 0 -1.428456 0.000028 -0.411759 6 6 0 -1.103317 -1.220150 0.176924 7 1 0 1.328458 -2.147038 -0.344358 8 1 0 1.112956 -1.300303 1.260773 9 1 0 1.614940 0.000102 -1.486842 10 1 0 1.112956 1.300131 1.260951 11 1 0 1.328456 2.147085 -0.344065 12 1 0 -1.112957 1.300131 1.260951 13 1 0 -1.328456 2.147085 -0.344065 14 1 0 -1.614940 0.000102 -1.486842 15 1 0 -1.328457 -2.147038 -0.344358 16 1 0 -1.112956 -1.300303 1.260773 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421885 3.5671206 2.2803280 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1458830290 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\Part_G\jhBoatTS_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543093071 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004266 0.000001148 0.000002330 2 6 -0.000007370 0.000000016 -0.000007577 3 6 -0.000004200 -0.000001111 0.000002167 4 6 0.000004197 -0.000001113 0.000002167 5 6 0.000007370 0.000000018 -0.000007577 6 6 0.000004268 0.000001146 0.000002331 7 1 0.000000188 -0.000006030 0.000002877 8 1 -0.000001495 -0.000000562 -0.000005651 9 1 0.000001510 0.000000002 0.000008504 10 1 -0.000001484 0.000000567 -0.000005563 11 1 0.000000141 0.000005971 0.000002912 12 1 0.000001484 0.000000568 -0.000005563 13 1 -0.000000140 0.000005971 0.000002913 14 1 -0.000001510 0.000000002 0.000008504 15 1 -0.000000189 -0.000006030 0.000002876 16 1 0.000001495 -0.000000561 -0.000005651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008504 RMS 0.000004040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008637 RMS 0.000002972 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03703 0.00247 0.00747 0.00885 0.01300 Eigenvalues --- 0.01497 0.02540 0.02667 0.03221 0.03331 Eigenvalues --- 0.03975 0.04144 0.04425 0.05093 0.05419 Eigenvalues --- 0.05506 0.05567 0.05663 0.05893 0.06185 Eigenvalues --- 0.06880 0.07250 0.08037 0.11016 0.11047 Eigenvalues --- 0.12231 0.13664 0.18689 0.37748 0.37862 Eigenvalues --- 0.38204 0.38328 0.38584 0.38813 0.38814 Eigenvalues --- 0.38877 0.38884 0.38887 0.40935 0.46137 Eigenvalues --- 0.46420 0.54676 Eigenvectors required to have negative eigenvalues: R2 R7 D42 D6 D20 1 0.56698 -0.56677 -0.12171 0.12171 0.12144 D34 D39 D5 D17 D33 1 -0.12144 -0.11964 0.11964 0.11939 -0.11939 RFO step: Lambda0=3.112093916D-15 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R2 4.16994 0.00001 0.00000 0.00029 0.00029 4.17022 R3 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R4 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R5 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R6 2.06195 -0.00001 0.00000 -0.00002 -0.00002 2.06193 R7 4.16993 0.00001 0.00000 0.00029 0.00029 4.17022 R8 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R9 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R10 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R11 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R12 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R13 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R14 2.06195 -0.00001 0.00000 -0.00002 -0.00002 2.06193 R15 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R16 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 A1 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A2 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A3 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A4 1.77943 0.00000 0.00000 0.00000 0.00000 1.77943 A5 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A6 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A7 2.13402 0.00000 0.00000 0.00000 0.00000 2.13402 A8 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A9 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A10 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A11 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A12 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A13 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A14 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A15 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A16 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A17 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A18 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A19 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A20 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A21 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A22 2.13402 0.00000 0.00000 0.00000 0.00000 2.13402 A23 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A24 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A25 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A26 1.77943 0.00000 0.00000 0.00000 0.00000 1.77943 A27 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A28 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A29 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A30 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 D1 1.12033 0.00000 0.00000 0.00005 0.00005 1.12038 D2 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D3 3.08342 0.00000 0.00000 0.00003 0.00003 3.08345 D4 0.31776 0.00000 0.00000 -0.00004 -0.00004 0.31772 D5 -0.59408 0.00000 0.00000 0.00009 0.00009 -0.59398 D6 2.92345 0.00000 0.00000 0.00002 0.00002 2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D9 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09413 D10 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D13 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D14 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.12033 0.00000 0.00000 -0.00005 -0.00005 -1.12038 D17 0.59408 0.00000 0.00000 -0.00010 -0.00010 0.59398 D18 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D19 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D20 -2.92345 0.00000 0.00000 -0.00002 -0.00002 -2.92347 D21 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D24 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D25 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09413 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D28 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D29 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 1.12033 0.00000 0.00000 0.00005 0.00005 1.12038 D32 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D33 -0.59408 0.00000 0.00000 0.00010 0.00010 -0.59398 D34 2.92345 0.00000 0.00000 0.00002 0.00002 2.92347 D35 3.08342 0.00000 0.00000 0.00003 0.00003 3.08345 D36 0.31776 0.00000 0.00000 -0.00004 -0.00004 0.31772 D37 -1.12033 0.00000 0.00000 -0.00005 -0.00005 -1.12038 D38 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D39 0.59408 0.00000 0.00000 -0.00009 -0.00009 0.59398 D40 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D41 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 D42 -2.92345 0.00000 0.00000 -0.00002 -0.00002 -2.92347 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000145 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-2.623893D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2066 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2066 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0869 -DE/DX = 0.0 ! ! R9 R(3,11) 1.087 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0869 -DE/DX = 0.0 ! ! R12 R(4,13) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,15) 1.087 -DE/DX = 0.0 ! ! R16 R(6,16) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4956 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7244 -DE/DX = 0.0 ! ! A3 A(2,1,8) 118.9392 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9538 -DE/DX = 0.0 ! ! A5 A(6,1,8) 90.5081 -DE/DX = 0.0 ! ! A6 A(7,1,8) 114.426 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2702 -DE/DX = 0.0 ! ! A8 A(1,2,9) 117.1459 -DE/DX = 0.0 ! ! A9 A(3,2,9) 117.1459 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4956 -DE/DX = 0.0 ! ! A11 A(2,3,10) 118.9392 -DE/DX = 0.0 ! ! A12 A(2,3,11) 119.7244 -DE/DX = 0.0 ! ! A13 A(4,3,10) 90.5082 -DE/DX = 0.0 ! ! A14 A(4,3,11) 101.9537 -DE/DX = 0.0 ! ! A15 A(10,3,11) 114.426 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4956 -DE/DX = 0.0 ! ! A17 A(3,4,12) 90.5082 -DE/DX = 0.0 ! ! A18 A(3,4,13) 101.9537 -DE/DX = 0.0 ! ! A19 A(5,4,12) 118.9392 -DE/DX = 0.0 ! ! A20 A(5,4,13) 119.7244 -DE/DX = 0.0 ! ! A21 A(12,4,13) 114.426 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2702 -DE/DX = 0.0 ! ! A23 A(4,5,14) 117.1459 -DE/DX = 0.0 ! ! A24 A(6,5,14) 117.1459 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4956 -DE/DX = 0.0 ! ! A26 A(1,6,15) 101.9538 -DE/DX = 0.0 ! ! A27 A(1,6,16) 90.5081 -DE/DX = 0.0 ! ! A28 A(5,6,15) 119.7244 -DE/DX = 0.0 ! ! A29 A(5,6,16) 118.9392 -DE/DX = 0.0 ! ! A30 A(15,6,16) 114.426 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1903 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -94.2704 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6669 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) 18.2062 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) -34.0382 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) 167.5011 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) 124.8913 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) -119.9847 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8913 -DE/DX = 0.0 ! ! D11 D(7,1,6,15) 0.0 -DE/DX = 0.0 ! ! D12 D(7,1,6,16) 115.1239 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) 119.9848 -DE/DX = 0.0 ! ! D14 D(8,1,6,15) -115.1239 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) 0.0 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.1903 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) 34.0382 -DE/DX = 0.0 ! ! D18 D(1,2,3,11) -176.6668 -DE/DX = 0.0 ! ! D19 D(9,2,3,4) 94.2703 -DE/DX = 0.0 ! ! D20 D(9,2,3,10) -167.5011 -DE/DX = 0.0 ! ! D21 D(9,2,3,11) -18.2061 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,12) 119.9848 -DE/DX = 0.0 ! ! D24 D(2,3,4,13) -124.8913 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -119.9848 -DE/DX = 0.0 ! ! D26 D(10,3,4,12) 0.0 -DE/DX = 0.0 ! ! D27 D(10,3,4,13) 115.124 -DE/DX = 0.0 ! ! D28 D(11,3,4,5) 124.8913 -DE/DX = 0.0 ! ! D29 D(11,3,4,12) -115.124 -DE/DX = 0.0 ! ! D30 D(11,3,4,13) 0.0 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.1903 -DE/DX = 0.0 ! ! D32 D(3,4,5,14) -94.2704 -DE/DX = 0.0 ! ! D33 D(12,4,5,6) -34.0382 -DE/DX = 0.0 ! ! D34 D(12,4,5,14) 167.5011 -DE/DX = 0.0 ! ! D35 D(13,4,5,6) 176.6667 -DE/DX = 0.0 ! ! D36 D(13,4,5,14) 18.2061 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1903 -DE/DX = 0.0 ! ! D38 D(4,5,6,15) -176.6669 -DE/DX = 0.0 ! ! D39 D(4,5,6,16) 34.0382 -DE/DX = 0.0 ! ! D40 D(14,5,6,1) 94.2703 -DE/DX = 0.0 ! ! D41 D(14,5,6,15) -18.2062 -DE/DX = 0.0 ! ! D42 D(14,5,6,16) -167.5011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103307 1.220191 0.176651 2 6 0 -1.428456 0.000016 -0.412032 3 6 0 -1.103327 -1.220084 0.176818 4 6 0 1.103307 -1.220103 0.176818 5 6 0 1.428456 -0.000008 -0.412032 6 6 0 1.103328 1.220173 0.176651 7 1 0 -1.328440 2.147081 -0.344631 8 1 0 -1.112945 1.300345 1.260500 9 1 0 -1.614940 -0.000056 -1.487115 10 1 0 -1.112967 -1.300089 1.260678 11 1 0 -1.328474 -2.147042 -0.344338 12 1 0 1.112946 -1.300108 1.260678 13 1 0 1.328438 -2.147064 -0.344338 14 1 0 1.614940 -0.000083 -1.487115 15 1 0 1.328476 2.147059 -0.344631 16 1 0 1.112967 1.300326 1.260501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.440275 1.393233 0.000000 4 C 3.290012 2.871456 2.206635 0.000000 5 C 2.871456 2.856912 2.871456 1.393233 0.000000 6 C 2.206635 2.871456 3.290012 2.440275 1.393233 7 H 1.086989 2.150450 3.414731 4.186076 3.494998 8 H 1.086852 2.141907 2.743542 3.526868 3.308625 9 H 2.125768 1.091137 2.125768 3.412631 3.227702 10 H 2.743542 2.141907 1.086852 2.468405 3.308626 11 H 3.414731 2.150450 1.086989 2.654125 3.494997 12 H 3.526868 3.308626 2.468405 1.086852 2.141907 13 H 4.186075 3.494996 2.654125 1.086989 2.150450 14 H 3.412631 3.227702 3.412631 2.125768 1.091137 15 H 2.654126 3.494998 4.186076 3.414731 2.150450 16 H 2.468405 3.308625 3.526868 2.743542 2.141907 6 7 8 9 10 6 C 0.000000 7 H 2.654126 0.000000 8 H 2.468405 1.827525 0.000000 9 H 3.412631 2.448990 3.080979 0.000000 10 H 3.526868 3.808731 2.600434 3.080979 0.000000 11 H 4.186075 4.294123 3.808731 2.448990 1.827525 12 H 2.743542 4.518904 3.423003 4.084344 2.225913 13 H 3.414731 5.049622 4.518903 3.818253 3.042023 14 H 2.125768 3.818255 4.084343 3.229880 4.084344 15 H 1.086989 2.656915 3.042024 3.818255 4.518904 16 H 1.086852 3.042024 2.225913 4.084343 3.423002 11 12 13 14 15 11 H 0.000000 12 H 3.042023 0.000000 13 H 2.656912 1.827525 0.000000 14 H 3.818253 3.080979 2.448990 0.000000 15 H 5.049622 3.808731 4.294123 2.448990 0.000000 16 H 4.518903 2.600434 3.808731 3.080979 1.827525 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103317 -1.220150 0.176924 2 6 0 1.428456 0.000028 -0.411759 3 6 0 1.103317 1.220126 0.177091 4 6 0 -1.103317 1.220126 0.177091 5 6 0 -1.428456 0.000028 -0.411759 6 6 0 -1.103317 -1.220150 0.176924 7 1 0 1.328458 -2.147038 -0.344358 8 1 0 1.112956 -1.300303 1.260773 9 1 0 1.614940 0.000102 -1.486842 10 1 0 1.112956 1.300131 1.260951 11 1 0 1.328456 2.147085 -0.344065 12 1 0 -1.112957 1.300131 1.260951 13 1 0 -1.328456 2.147085 -0.344065 14 1 0 -1.614940 0.000102 -1.486842 15 1 0 -1.328457 -2.147038 -0.344358 16 1 0 -1.112956 -1.300303 1.260773 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421885 3.5671206 2.2803280 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52546 -0.47615 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35435 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00840 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19107 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67153 0.70484 0.72810 Alpha virt. eigenvalues -- 0.78201 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89973 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98041 1.01385 1.09303 Alpha virt. eigenvalues -- 1.13657 1.21503 1.21870 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53108 1.53249 1.60700 1.64513 Alpha virt. eigenvalues -- 1.73584 1.78195 1.81253 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96339 2.01947 2.05461 2.05798 2.06408 Alpha virt. eigenvalues -- 2.07095 2.13700 2.17970 2.25902 2.25984 Alpha virt. eigenvalues -- 2.30130 2.31339 2.35459 2.50914 2.51907 Alpha virt. eigenvalues -- 2.56670 2.58139 2.76023 2.81149 2.85093 Alpha virt. eigenvalues -- 2.89333 4.11766 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092617 0.566544 -0.042818 -0.021191 -0.023315 0.107708 2 C 0.566544 4.723793 0.566544 -0.023315 -0.041569 -0.023315 3 C -0.042818 0.566544 5.092618 0.107708 -0.023315 -0.021191 4 C -0.021191 -0.023315 0.107708 5.092618 0.566544 -0.042818 5 C -0.023315 -0.041569 -0.023315 0.566544 4.723793 0.566545 6 C 0.107708 -0.023315 -0.021191 -0.042818 0.566545 5.092617 7 H 0.364835 -0.025869 0.005211 0.000207 0.000374 -0.007183 8 H 0.370465 -0.035404 -0.008936 0.001183 -0.001341 -0.013111 9 H -0.054237 0.377111 -0.054237 0.000339 -0.001128 0.000339 10 H -0.008936 -0.035404 0.370465 -0.013111 -0.001341 0.001182 11 H 0.005211 -0.025869 0.364835 -0.007183 0.000374 0.000207 12 H 0.001182 -0.001341 -0.013111 0.370465 -0.035404 -0.008936 13 H 0.000207 0.000374 -0.007183 0.364835 -0.025869 0.005211 14 H 0.000339 -0.001128 0.000339 -0.054237 0.377111 -0.054237 15 H -0.007183 0.000374 0.000207 0.005211 -0.025869 0.364835 16 H -0.013111 -0.001341 0.001183 -0.008936 -0.035404 0.370465 7 8 9 10 11 12 1 C 0.364835 0.370465 -0.054237 -0.008936 0.005211 0.001182 2 C -0.025869 -0.035404 0.377111 -0.035404 -0.025869 -0.001341 3 C 0.005211 -0.008936 -0.054237 0.370465 0.364835 -0.013111 4 C 0.000207 0.001183 0.000339 -0.013111 -0.007183 0.370465 5 C 0.000374 -0.001341 -0.001128 -0.001341 0.000374 -0.035404 6 C -0.007183 -0.013111 0.000339 0.001182 0.000207 -0.008936 7 H 0.567530 -0.041537 -0.007039 -0.000054 -0.000208 -0.000008 8 H -0.041537 0.575632 0.005751 0.005001 -0.000054 -0.000174 9 H -0.007039 0.005751 0.617640 0.005751 -0.007039 -0.000051 10 H -0.000054 0.005001 0.005751 0.575631 -0.041537 -0.003861 11 H -0.000208 -0.000054 -0.007039 -0.041537 0.567530 0.000861 12 H -0.000008 -0.000174 -0.000051 -0.003861 0.000861 0.575631 13 H -0.000002 -0.000008 0.000054 0.000861 -0.001471 -0.041537 14 H 0.000054 -0.000051 -0.000315 -0.000051 0.000054 0.005751 15 H -0.001471 0.000861 0.000054 -0.000008 -0.000002 -0.000054 16 H 0.000861 -0.003861 -0.000051 -0.000174 -0.000008 0.005001 13 14 15 16 1 C 0.000207 0.000339 -0.007183 -0.013111 2 C 0.000374 -0.001128 0.000374 -0.001341 3 C -0.007183 0.000339 0.000207 0.001183 4 C 0.364835 -0.054237 0.005211 -0.008936 5 C -0.025869 0.377111 -0.025869 -0.035404 6 C 0.005211 -0.054237 0.364835 0.370465 7 H -0.000002 0.000054 -0.001471 0.000861 8 H -0.000008 -0.000051 0.000861 -0.003861 9 H 0.000054 -0.000315 0.000054 -0.000051 10 H 0.000861 -0.000051 -0.000008 -0.000174 11 H -0.001471 0.000054 -0.000002 -0.000008 12 H -0.041537 0.005751 -0.000054 0.005001 13 H 0.567530 -0.007039 -0.000208 -0.000054 14 H -0.007039 0.617640 -0.007039 0.005751 15 H -0.000208 -0.007039 0.567530 -0.041537 16 H -0.000054 0.005751 -0.041537 0.575632 Mulliken charges: 1 1 C -0.338319 2 C -0.020186 3 C -0.338320 4 C -0.338320 5 C -0.020186 6 C -0.338319 7 H 0.144298 8 H 0.145585 9 H 0.117059 10 H 0.145585 11 H 0.144298 12 H 0.145585 13 H 0.144298 14 H 0.117059 15 H 0.144298 16 H 0.145585 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048436 2 C 0.096873 3 C -0.048437 4 C -0.048437 5 C 0.096873 6 C -0.048436 Electronic spatial extent (au): = 605.5379 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4844 YY= -35.5686 ZZ= -35.6116 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5962 YY= 2.3196 ZZ= 2.2766 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0003 ZZZ= 1.2143 XYY= 0.0000 XXY= 0.0002 XXZ= -2.5297 XZZ= 0.0000 YZZ= -0.0003 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1348 YYYY= -319.1243 ZZZZ= -94.8291 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0074 ZZZX= 0.0000 ZZZY= -0.0079 XXYY= -119.4766 XXZZ= -79.0152 YYZZ= -70.2661 XXYZ= -0.0028 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251458830290D+02 E-N=-9.924391590310D+02 KE= 2.321693687150D+02 1|1| IMPERIAL COLLEGE-CHWS-270|FTS|RB3LYP|6-31G(d)|C6H10|JRH111|29-Oct -2013|0||# opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) scrf=check geo m=connectivity||jhBoatTS_DFT||0,1|C,-1.1033071456,1.2201911527,0.17665 11066|C,-1.4284561134,0.0000159049,-0.4120316428|C,-1.1033274604,-1.22 00842937,0.1768183007|C,1.1033070599,-1.2201027941,0.1768181335|C,1.42 845609,-0.0000079704,-0.4120316966|C,1.1033275441,1.2201726525,0.17665 11901|H,-1.3284395792,2.147081422,-0.3446309134|H,-1.1129454848,1.3003 445662,1.260500406|H,-1.6149398807,-0.0000562311,-1.4871148415|H,-1.11 29674414,-1.3000892966,1.260678446|H,-1.3284739334,-2.1470420383,-0.34 43375851|H,1.1129458378,-1.3001081194,1.2606782646|H,1.3284379259,-2.1 470642371,-0.3443379177|H,1.6149398163,-0.0000831151,-1.4871149021|H,1 .3284755439,2.1470592236,-0.3446306815|H,1.112967171,1.300325744,1.260 500503||Version=EM64W-G09RevD.01|State=1-A|HF=-234.5430931|RMSD=9.624e -009|RMSF=4.040e-006|Dipole=0.,0.0000031,0.024124|Quadrupole=-3.417155 ,1.724535,1.69262,0.0000431,0.,-0.0000007|PG=C01 [X(C6H10)]||@ ACCORDING TO HEN3RY, LIFE IS MUCH LIKE A SEWER........ YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) Job cpu time: 0 days 0 hours 2 minutes 10.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 29 16:48:35 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\Part_G\jhBoatTS_DFT.chk" ------------ jhBoatTS_DFT ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1033071456,1.2201911527,0.1766511066 C,0,-1.4284561134,0.0000159049,-0.4120316428 C,0,-1.1033274604,-1.2200842937,0.1768183007 C,0,1.1033070599,-1.2201027941,0.1768181335 C,0,1.42845609,-0.0000079704,-0.4120316966 C,0,1.1033275441,1.2201726525,0.1766511901 H,0,-1.3284395792,2.147081422,-0.3446309134 H,0,-1.1129454848,1.3003445662,1.260500406 H,0,-1.6149398807,-0.0000562311,-1.4871148415 H,0,-1.1129674414,-1.3000892966,1.260678446 H,0,-1.3284739334,-2.1470420383,-0.3443375851 H,0,1.1129458378,-1.3001081194,1.2606782646 H,0,1.3284379259,-2.1470642371,-0.3443379177 H,0,1.6149398163,-0.0000831151,-1.4871149021 H,0,1.3284755439,2.1470592236,-0.3446306815 H,0,1.112967171,1.300325744,1.260500503 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2066 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0869 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2066 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0869 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.087 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.087 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3932 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(6,15) 1.087 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.0869 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4956 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7244 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 118.9392 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9538 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 90.5081 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 114.426 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2702 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 117.1459 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 117.1459 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4956 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 118.9392 calculate D2E/DX2 analytically ! ! A12 A(2,3,11) 119.7244 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 90.5082 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 101.9537 calculate D2E/DX2 analytically ! ! A15 A(10,3,11) 114.426 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4956 calculate D2E/DX2 analytically ! ! A17 A(3,4,12) 90.5082 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 101.9537 calculate D2E/DX2 analytically ! ! A19 A(5,4,12) 118.9392 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 119.7244 calculate D2E/DX2 analytically ! ! A21 A(12,4,13) 114.426 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.2702 calculate D2E/DX2 analytically ! ! A23 A(4,5,14) 117.1459 calculate D2E/DX2 analytically ! ! A24 A(6,5,14) 117.1459 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4956 calculate D2E/DX2 analytically ! ! A26 A(1,6,15) 101.9538 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 90.5081 calculate D2E/DX2 analytically ! ! A28 A(5,6,15) 119.7244 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 118.9392 calculate D2E/DX2 analytically ! ! A30 A(15,6,16) 114.426 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.1903 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -94.2704 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.6669 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,9) 18.2062 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) -34.0382 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,9) 167.5011 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,15) 124.8913 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,16) -119.9847 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.8913 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,15) 0.0 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,16) 115.1239 calculate D2E/DX2 analytically ! ! D13 D(8,1,6,5) 119.9848 calculate D2E/DX2 analytically ! ! D14 D(8,1,6,15) -115.1239 calculate D2E/DX2 analytically ! ! D15 D(8,1,6,16) 0.0 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.1903 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,10) 34.0382 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,11) -176.6668 calculate D2E/DX2 analytically ! ! D19 D(9,2,3,4) 94.2703 calculate D2E/DX2 analytically ! ! D20 D(9,2,3,10) -167.5011 calculate D2E/DX2 analytically ! ! D21 D(9,2,3,11) -18.2061 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,12) 119.9848 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,13) -124.8913 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) -119.9848 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,12) 0.0 calculate D2E/DX2 analytically ! ! D27 D(10,3,4,13) 115.124 calculate D2E/DX2 analytically ! ! D28 D(11,3,4,5) 124.8913 calculate D2E/DX2 analytically ! ! D29 D(11,3,4,12) -115.124 calculate D2E/DX2 analytically ! ! D30 D(11,3,4,13) 0.0 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.1903 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,14) -94.2704 calculate D2E/DX2 analytically ! ! D33 D(12,4,5,6) -34.0382 calculate D2E/DX2 analytically ! ! D34 D(12,4,5,14) 167.5011 calculate D2E/DX2 analytically ! ! D35 D(13,4,5,6) 176.6667 calculate D2E/DX2 analytically ! ! D36 D(13,4,5,14) 18.2061 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.1903 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,15) -176.6669 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,16) 34.0382 calculate D2E/DX2 analytically ! ! D40 D(14,5,6,1) 94.2703 calculate D2E/DX2 analytically ! ! D41 D(14,5,6,15) -18.2062 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,16) -167.5011 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103307 1.220191 0.176651 2 6 0 -1.428456 0.000016 -0.412032 3 6 0 -1.103327 -1.220084 0.176818 4 6 0 1.103307 -1.220103 0.176818 5 6 0 1.428456 -0.000008 -0.412032 6 6 0 1.103328 1.220173 0.176651 7 1 0 -1.328440 2.147081 -0.344631 8 1 0 -1.112945 1.300345 1.260500 9 1 0 -1.614940 -0.000056 -1.487115 10 1 0 -1.112967 -1.300089 1.260678 11 1 0 -1.328474 -2.147042 -0.344338 12 1 0 1.112946 -1.300108 1.260678 13 1 0 1.328438 -2.147064 -0.344338 14 1 0 1.614940 -0.000083 -1.487115 15 1 0 1.328476 2.147059 -0.344631 16 1 0 1.112967 1.300326 1.260501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.440275 1.393233 0.000000 4 C 3.290012 2.871456 2.206635 0.000000 5 C 2.871456 2.856912 2.871456 1.393233 0.000000 6 C 2.206635 2.871456 3.290012 2.440275 1.393233 7 H 1.086989 2.150450 3.414731 4.186076 3.494998 8 H 1.086852 2.141907 2.743542 3.526868 3.308625 9 H 2.125768 1.091137 2.125768 3.412631 3.227702 10 H 2.743542 2.141907 1.086852 2.468405 3.308626 11 H 3.414731 2.150450 1.086989 2.654125 3.494997 12 H 3.526868 3.308626 2.468405 1.086852 2.141907 13 H 4.186075 3.494996 2.654125 1.086989 2.150450 14 H 3.412631 3.227702 3.412631 2.125768 1.091137 15 H 2.654126 3.494998 4.186076 3.414731 2.150450 16 H 2.468405 3.308625 3.526868 2.743542 2.141907 6 7 8 9 10 6 C 0.000000 7 H 2.654126 0.000000 8 H 2.468405 1.827525 0.000000 9 H 3.412631 2.448990 3.080979 0.000000 10 H 3.526868 3.808731 2.600434 3.080979 0.000000 11 H 4.186075 4.294123 3.808731 2.448990 1.827525 12 H 2.743542 4.518904 3.423003 4.084344 2.225913 13 H 3.414731 5.049622 4.518903 3.818253 3.042023 14 H 2.125768 3.818255 4.084343 3.229880 4.084344 15 H 1.086989 2.656915 3.042024 3.818255 4.518904 16 H 1.086852 3.042024 2.225913 4.084343 3.423002 11 12 13 14 15 11 H 0.000000 12 H 3.042023 0.000000 13 H 2.656912 1.827525 0.000000 14 H 3.818253 3.080979 2.448990 0.000000 15 H 5.049622 3.808731 4.294123 2.448990 0.000000 16 H 4.518903 2.600434 3.808731 3.080979 1.827525 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103317 -1.220150 0.176924 2 6 0 1.428456 0.000028 -0.411759 3 6 0 1.103317 1.220126 0.177091 4 6 0 -1.103317 1.220126 0.177091 5 6 0 -1.428456 0.000028 -0.411759 6 6 0 -1.103317 -1.220150 0.176924 7 1 0 1.328458 -2.147038 -0.344358 8 1 0 1.112956 -1.300303 1.260773 9 1 0 1.614940 0.000102 -1.486842 10 1 0 1.112956 1.300131 1.260951 11 1 0 1.328456 2.147085 -0.344065 12 1 0 -1.112957 1.300131 1.260951 13 1 0 -1.328456 2.147085 -0.344065 14 1 0 -1.614940 0.000102 -1.486842 15 1 0 -1.328457 -2.147038 -0.344358 16 1 0 -1.112956 -1.300303 1.260773 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421885 3.5671206 2.2803280 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1458830290 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\Part_G\jhBoatTS_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543093071 A.U. after 1 cycles NFock= 1 Conv=0.90D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D+02 8.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.35D+01 7.97D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 7.94D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-04 2.92D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.76D-08 6.28D-05. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.11D-11 1.78D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.08D-14 4.17D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 265 with 51 vectors. Isotropic polarizability for W= 0.000000 69.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52546 -0.47615 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35434 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00840 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19107 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67153 0.70484 0.72810 Alpha virt. eigenvalues -- 0.78201 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89973 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98041 1.01385 1.09303 Alpha virt. eigenvalues -- 1.13657 1.21503 1.21870 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53108 1.53249 1.60700 1.64513 Alpha virt. eigenvalues -- 1.73584 1.78195 1.81253 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96339 2.01947 2.05461 2.05798 2.06408 Alpha virt. eigenvalues -- 2.07095 2.13700 2.17970 2.25902 2.25984 Alpha virt. eigenvalues -- 2.30130 2.31339 2.35459 2.50914 2.51908 Alpha virt. eigenvalues -- 2.56670 2.58139 2.76023 2.81149 2.85093 Alpha virt. eigenvalues -- 2.89333 4.11766 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092618 0.566544 -0.042818 -0.021191 -0.023315 0.107708 2 C 0.566544 4.723793 0.566544 -0.023315 -0.041569 -0.023315 3 C -0.042818 0.566544 5.092616 0.107708 -0.023315 -0.021191 4 C -0.021191 -0.023315 0.107708 5.092616 0.566544 -0.042818 5 C -0.023315 -0.041569 -0.023315 0.566544 4.723793 0.566544 6 C 0.107708 -0.023315 -0.021191 -0.042818 0.566544 5.092618 7 H 0.364835 -0.025869 0.005211 0.000207 0.000374 -0.007183 8 H 0.370465 -0.035404 -0.008936 0.001183 -0.001341 -0.013111 9 H -0.054237 0.377111 -0.054237 0.000339 -0.001128 0.000339 10 H -0.008936 -0.035404 0.370465 -0.013111 -0.001341 0.001182 11 H 0.005211 -0.025869 0.364835 -0.007183 0.000374 0.000207 12 H 0.001182 -0.001341 -0.013111 0.370465 -0.035404 -0.008936 13 H 0.000207 0.000374 -0.007183 0.364835 -0.025869 0.005211 14 H 0.000339 -0.001128 0.000339 -0.054237 0.377111 -0.054237 15 H -0.007183 0.000374 0.000207 0.005211 -0.025869 0.364835 16 H -0.013111 -0.001341 0.001183 -0.008936 -0.035404 0.370465 7 8 9 10 11 12 1 C 0.364835 0.370465 -0.054237 -0.008936 0.005211 0.001182 2 C -0.025869 -0.035404 0.377111 -0.035404 -0.025869 -0.001341 3 C 0.005211 -0.008936 -0.054237 0.370465 0.364835 -0.013111 4 C 0.000207 0.001183 0.000339 -0.013111 -0.007183 0.370465 5 C 0.000374 -0.001341 -0.001128 -0.001341 0.000374 -0.035404 6 C -0.007183 -0.013111 0.000339 0.001182 0.000207 -0.008936 7 H 0.567530 -0.041537 -0.007039 -0.000054 -0.000208 -0.000008 8 H -0.041537 0.575631 0.005751 0.005001 -0.000054 -0.000174 9 H -0.007039 0.005751 0.617640 0.005751 -0.007039 -0.000051 10 H -0.000054 0.005001 0.005751 0.575632 -0.041537 -0.003861 11 H -0.000208 -0.000054 -0.007039 -0.041537 0.567530 0.000861 12 H -0.000008 -0.000174 -0.000051 -0.003861 0.000861 0.575632 13 H -0.000002 -0.000008 0.000054 0.000861 -0.001471 -0.041537 14 H 0.000054 -0.000051 -0.000315 -0.000051 0.000054 0.005751 15 H -0.001471 0.000861 0.000054 -0.000008 -0.000002 -0.000054 16 H 0.000861 -0.003861 -0.000051 -0.000174 -0.000008 0.005001 13 14 15 16 1 C 0.000207 0.000339 -0.007183 -0.013111 2 C 0.000374 -0.001128 0.000374 -0.001341 3 C -0.007183 0.000339 0.000207 0.001183 4 C 0.364835 -0.054237 0.005211 -0.008936 5 C -0.025869 0.377111 -0.025869 -0.035404 6 C 0.005211 -0.054237 0.364835 0.370465 7 H -0.000002 0.000054 -0.001471 0.000861 8 H -0.000008 -0.000051 0.000861 -0.003861 9 H 0.000054 -0.000315 0.000054 -0.000051 10 H 0.000861 -0.000051 -0.000008 -0.000174 11 H -0.001471 0.000054 -0.000002 -0.000008 12 H -0.041537 0.005751 -0.000054 0.005001 13 H 0.567530 -0.007039 -0.000208 -0.000054 14 H -0.007039 0.617640 -0.007039 0.005751 15 H -0.000208 -0.007039 0.567530 -0.041537 16 H -0.000054 0.005751 -0.041537 0.575631 Mulliken charges: 1 1 C -0.338320 2 C -0.020186 3 C -0.338318 4 C -0.338318 5 C -0.020186 6 C -0.338320 7 H 0.144298 8 H 0.145585 9 H 0.117059 10 H 0.145584 11 H 0.144298 12 H 0.145584 13 H 0.144298 14 H 0.117059 15 H 0.144298 16 H 0.145585 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048437 2 C 0.096873 3 C -0.048436 4 C -0.048436 5 C 0.096873 6 C -0.048437 APT charges: 1 1 C 0.081455 2 C -0.122097 3 C 0.081457 4 C 0.081457 5 C -0.122097 6 C 0.081455 7 H -0.008568 8 H -0.013915 9 H 0.004152 10 H -0.013915 11 H -0.008569 12 H -0.013915 13 H -0.008569 14 H 0.004152 15 H -0.008568 16 H -0.013915 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058972 2 C -0.117946 3 C 0.058973 4 C 0.058973 5 C -0.117946 6 C 0.058973 Electronic spatial extent (au): = 605.5379 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4844 YY= -35.5686 ZZ= -35.6116 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5962 YY= 2.3196 ZZ= 2.2766 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0003 ZZZ= 1.2143 XYY= 0.0000 XXY= 0.0002 XXZ= -2.5297 XZZ= 0.0000 YZZ= -0.0003 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1348 YYYY= -319.1243 ZZZZ= -94.8291 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0074 ZZZX= 0.0000 ZZZY= -0.0079 XXYY= -119.4766 XXZZ= -79.0153 YYZZ= -70.2661 XXYZ= -0.0028 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251458830290D+02 E-N=-9.924391570545D+02 KE= 2.321693680819D+02 Exact polarizability: 72.802 0.000 80.965 0.000 0.002 55.245 Approx polarizability: 124.886 0.000 140.154 0.000 0.004 81.667 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 --- -530.3620 -8.4026 -0.0007 0.0005 0.0011 15.4606 Low frequencies --- 17.6111 135.6112 261.7009 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5752544 1.2073859 0.5198260 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 -- -530.3620 135.5554 261.7009 Red. masses -- 9.1577 2.2437 6.7702 Frc consts -- 1.5177 0.0243 0.2732 IR Inten -- 0.3357 0.0000 0.2875 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.03 -0.01 -0.01 0.04 0.16 0.35 -0.01 0.01 2 6 0.00 -0.06 0.00 0.00 -0.04 0.00 0.14 0.00 -0.03 3 6 -0.43 0.03 0.01 0.01 0.04 -0.16 0.35 0.01 0.01 4 6 0.43 0.03 0.01 0.01 -0.04 0.16 -0.35 0.01 0.01 5 6 0.00 -0.06 0.00 0.00 0.04 0.00 -0.14 0.00 -0.03 6 6 -0.43 0.03 -0.01 -0.01 -0.04 -0.16 -0.35 -0.01 0.01 7 1 0.20 -0.01 -0.02 0.04 -0.04 0.33 0.28 -0.02 0.01 8 1 -0.15 0.03 -0.02 -0.11 0.22 0.17 0.14 0.02 0.01 9 1 0.00 -0.02 0.00 0.00 -0.19 0.00 0.20 0.00 -0.01 10 1 0.15 0.03 0.02 0.11 0.22 -0.17 0.14 -0.02 0.01 11 1 -0.20 -0.01 0.02 -0.04 -0.04 -0.33 0.28 0.02 0.01 12 1 -0.15 0.03 0.02 0.11 -0.22 0.17 -0.14 -0.02 0.01 13 1 0.20 -0.01 0.02 -0.04 0.04 0.33 -0.28 0.02 0.01 14 1 0.00 -0.02 0.00 0.00 0.19 0.00 -0.20 0.00 -0.01 15 1 -0.20 -0.01 -0.02 0.04 0.04 -0.33 -0.28 -0.02 0.01 16 1 0.15 0.03 -0.02 -0.11 -0.22 -0.17 -0.14 0.02 0.01 4 5 6 A A A Frequencies -- 339.3042 384.8873 401.5915 Red. masses -- 4.4914 2.0935 1.7250 Frc consts -- 0.3047 0.1827 0.1639 IR Inten -- 0.0000 6.2892 1.9969 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 -0.05 0.07 0.00 0.09 0.01 -0.09 -0.03 2 6 0.00 0.13 0.00 -0.15 0.00 -0.01 -0.03 0.00 0.12 3 6 0.21 0.16 0.05 0.07 0.00 0.09 0.01 0.09 -0.03 4 6 0.21 -0.16 -0.05 0.07 0.00 -0.09 0.01 -0.09 0.03 5 6 0.00 -0.13 0.00 -0.15 0.00 0.01 -0.03 0.00 -0.12 6 6 -0.21 -0.16 0.05 0.07 0.00 -0.09 0.01 0.09 0.03 7 1 -0.24 0.15 -0.04 0.02 0.00 0.08 -0.02 0.04 -0.28 8 1 -0.21 0.16 -0.05 0.25 0.05 0.09 0.08 -0.37 -0.05 9 1 0.00 0.17 0.00 -0.53 0.00 -0.08 -0.11 0.00 0.10 10 1 0.21 0.16 0.05 0.25 -0.05 0.09 0.08 0.37 -0.05 11 1 0.24 0.15 0.04 0.02 0.00 0.08 -0.02 -0.04 -0.28 12 1 0.21 -0.16 -0.05 0.25 0.05 -0.09 0.08 -0.37 0.05 13 1 0.24 -0.15 -0.04 0.02 0.00 -0.08 -0.02 0.04 0.28 14 1 0.00 -0.17 0.00 -0.53 0.00 0.08 -0.11 0.00 -0.10 15 1 -0.24 -0.15 0.04 0.02 0.00 -0.08 -0.02 -0.04 0.28 16 1 -0.21 -0.16 0.05 0.25 -0.05 -0.09 0.08 0.37 0.05 7 8 9 A A A Frequencies -- 403.9638 437.1308 747.4731 Red. masses -- 2.0927 1.8402 1.4066 Frc consts -- 0.2012 0.2072 0.4630 IR Inten -- 0.1505 0.0655 0.0134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.05 -0.03 0.09 0.02 0.00 0.03 0.01 2 6 0.16 0.00 0.12 0.11 0.00 -0.08 0.13 0.00 0.00 3 6 -0.04 0.04 -0.05 -0.03 -0.09 0.02 0.00 -0.03 0.01 4 6 0.04 0.04 -0.05 0.03 -0.09 0.02 0.00 -0.03 0.01 5 6 -0.16 0.00 0.12 -0.11 0.00 -0.08 -0.13 0.00 0.00 6 6 0.04 -0.04 -0.05 0.03 0.09 0.02 0.00 0.03 0.01 7 1 0.07 0.02 -0.12 0.01 -0.03 0.25 -0.38 0.02 -0.13 8 1 -0.17 -0.19 -0.06 -0.11 0.32 0.04 0.22 -0.08 0.01 9 1 0.49 0.00 0.17 0.30 0.00 -0.05 -0.23 0.00 -0.06 10 1 -0.17 0.19 -0.06 -0.11 -0.32 0.04 0.22 0.08 0.01 11 1 0.07 -0.02 -0.12 0.01 0.03 0.25 -0.38 -0.02 -0.13 12 1 0.17 0.19 -0.06 0.11 -0.32 0.04 -0.22 0.08 0.01 13 1 -0.07 -0.02 -0.12 -0.01 0.03 0.25 0.38 -0.02 -0.13 14 1 -0.49 0.00 0.17 -0.30 0.00 -0.05 0.23 0.00 -0.06 15 1 -0.07 0.02 -0.12 -0.01 -0.03 0.25 0.38 0.02 -0.13 16 1 0.17 -0.19 -0.06 0.11 0.32 0.04 -0.22 -0.08 0.01 10 11 12 A A A Frequencies -- 769.4258 783.1775 831.6873 Red. masses -- 1.4513 1.1065 1.0965 Frc consts -- 0.5062 0.3999 0.4469 IR Inten -- 39.6892 1.6999 23.3337 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.02 0.02 0.01 0.04 0.00 0.03 -0.02 2 6 0.13 0.00 0.01 0.00 0.01 0.00 0.00 -0.05 0.00 3 6 -0.03 -0.03 0.02 -0.02 0.01 -0.04 0.00 0.03 0.02 4 6 -0.03 0.03 -0.02 0.02 0.01 -0.04 0.00 0.03 0.02 5 6 0.13 0.00 -0.01 0.00 0.01 0.00 0.00 -0.05 0.00 6 6 -0.03 -0.03 -0.02 -0.02 0.01 0.04 0.00 0.03 -0.02 7 1 -0.39 -0.01 -0.06 -0.28 0.07 -0.19 -0.38 -0.06 -0.02 8 1 0.14 -0.03 0.02 0.30 -0.19 0.03 -0.30 0.05 -0.02 9 1 -0.35 0.00 -0.08 0.00 -0.06 0.00 0.00 -0.07 0.00 10 1 0.14 0.03 0.02 -0.30 -0.19 -0.03 0.30 0.05 0.02 11 1 -0.39 0.01 -0.06 0.28 0.07 0.19 0.38 -0.06 0.02 12 1 0.14 -0.03 -0.02 0.30 -0.19 -0.03 -0.30 0.05 0.02 13 1 -0.39 -0.01 0.06 -0.28 0.07 0.19 -0.38 -0.06 0.02 14 1 -0.35 0.00 0.08 0.00 -0.06 0.00 0.00 -0.07 0.00 15 1 -0.39 0.01 0.06 0.28 0.07 -0.19 0.38 -0.06 -0.02 16 1 0.14 0.03 -0.02 -0.30 -0.19 0.03 0.30 0.05 -0.02 13 14 15 A A A Frequencies -- 864.9011 960.6721 981.9003 Red. masses -- 1.1888 1.0636 1.2357 Frc consts -- 0.5239 0.5783 0.7019 IR Inten -- 0.0000 0.0000 2.4285 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.06 0.01 -0.01 -0.03 -0.04 -0.02 -0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.08 0.00 0.01 3 6 0.00 -0.02 0.06 -0.01 -0.01 0.03 -0.04 0.02 -0.01 4 6 0.00 0.02 -0.06 -0.01 0.01 -0.03 0.04 0.02 -0.01 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.08 0.00 0.01 6 6 0.00 0.02 0.06 0.01 0.01 0.03 0.04 -0.02 -0.01 7 1 0.30 -0.08 0.17 -0.20 -0.17 0.16 0.35 0.02 0.07 8 1 -0.29 0.16 -0.04 0.22 0.28 -0.01 0.28 0.02 0.00 9 1 0.00 0.11 0.00 0.00 0.22 0.00 -0.27 0.00 -0.06 10 1 0.29 0.16 0.04 -0.22 0.28 0.01 0.28 -0.02 0.00 11 1 -0.30 -0.08 -0.17 0.20 -0.17 -0.16 0.35 -0.02 0.07 12 1 0.29 -0.16 -0.04 -0.22 -0.28 -0.01 -0.28 -0.02 0.00 13 1 -0.30 0.08 0.17 0.20 0.17 0.16 -0.35 -0.02 0.07 14 1 0.00 -0.11 0.00 0.00 -0.22 0.00 0.27 0.00 -0.06 15 1 0.30 0.08 -0.17 -0.20 0.17 -0.16 -0.35 0.02 0.07 16 1 -0.29 -0.16 0.04 0.22 -0.28 0.01 -0.28 0.02 0.00 16 17 18 A A A Frequencies -- 989.4010 1013.0471 1020.1679 Red. masses -- 1.0830 1.3884 1.2413 Frc consts -- 0.6247 0.8395 0.7612 IR Inten -- 0.0930 0.2426 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.03 0.07 -0.04 0.01 -0.07 -0.01 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 -0.04 0.00 -0.01 0.00 3 6 -0.01 -0.02 0.03 0.07 0.04 0.01 0.07 -0.01 0.00 4 6 0.01 -0.02 0.03 0.07 -0.04 -0.01 0.07 0.01 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 0.04 0.00 0.01 0.00 6 6 -0.01 -0.02 -0.03 0.07 0.04 -0.01 -0.07 0.01 0.00 7 1 -0.16 -0.17 0.16 -0.37 -0.15 0.03 0.33 0.07 0.03 8 1 0.24 0.27 -0.01 -0.25 -0.01 0.01 0.36 0.01 0.01 9 1 0.00 0.27 0.00 0.20 0.00 0.01 0.00 -0.01 0.00 10 1 -0.24 0.27 0.01 -0.25 0.01 0.01 -0.36 0.01 -0.01 11 1 0.16 -0.17 -0.16 -0.37 0.15 0.03 -0.33 0.07 -0.03 12 1 0.24 0.27 0.01 -0.25 -0.01 -0.01 -0.36 -0.01 0.01 13 1 -0.16 -0.17 -0.16 -0.37 -0.15 -0.03 -0.33 -0.07 0.03 14 1 0.00 0.27 0.00 0.20 0.00 -0.01 0.00 0.01 0.00 15 1 0.16 -0.17 0.16 -0.37 0.15 -0.03 0.33 -0.07 -0.03 16 1 -0.24 0.27 -0.01 -0.25 0.01 -0.01 0.36 -0.01 -0.01 19 20 21 A A A Frequencies -- 1037.4145 1040.7515 1080.0379 Red. masses -- 1.4364 1.4135 1.3459 Frc consts -- 0.9108 0.9021 0.9250 IR Inten -- 0.1735 42.6366 0.0339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 0.02 -0.01 -0.08 -0.03 -0.01 -0.08 0.01 2 6 -0.05 0.00 0.00 0.06 0.00 0.01 -0.03 0.00 -0.05 3 6 -0.01 -0.09 0.02 -0.01 0.08 -0.03 -0.01 0.08 0.01 4 6 0.01 -0.09 0.02 -0.01 -0.08 0.03 0.01 0.08 0.01 5 6 0.05 0.00 0.00 0.06 0.00 -0.01 0.03 0.00 -0.05 6 6 0.01 0.09 0.02 -0.01 0.08 0.03 0.01 -0.08 0.01 7 1 0.11 0.25 -0.21 0.13 -0.18 0.20 -0.13 -0.16 0.10 8 1 0.24 -0.08 0.00 -0.20 0.07 -0.01 0.31 0.03 0.03 9 1 0.34 0.00 0.07 -0.45 0.00 -0.09 0.43 0.00 0.03 10 1 0.24 0.08 0.00 -0.20 -0.07 -0.01 0.31 -0.03 0.03 11 1 0.11 -0.25 -0.21 0.13 0.18 0.20 -0.13 0.16 0.10 12 1 -0.24 0.08 0.00 -0.20 0.07 0.01 -0.31 -0.03 0.03 13 1 -0.11 -0.25 -0.21 0.13 -0.18 -0.20 0.13 0.16 0.10 14 1 -0.34 0.00 0.07 -0.45 0.00 0.09 -0.43 0.00 0.03 15 1 -0.11 0.25 -0.21 0.13 0.18 -0.20 0.13 -0.16 0.10 16 1 -0.24 -0.08 0.00 -0.20 -0.07 0.01 -0.31 0.03 0.03 22 23 24 A A A Frequencies -- 1081.2986 1284.8461 1286.6869 Red. masses -- 1.3312 1.3792 2.1733 Frc consts -- 0.9170 1.3415 2.1199 IR Inten -- 7.2340 0.8669 0.2277 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.00 0.01 -0.04 0.05 0.03 0.04 -0.09 2 6 0.00 0.00 0.01 0.00 0.09 0.00 -0.05 0.00 0.17 3 6 0.04 -0.08 0.00 -0.01 -0.04 -0.05 0.03 -0.04 -0.09 4 6 0.04 0.08 0.00 0.01 -0.04 -0.05 0.03 0.04 0.09 5 6 0.00 0.00 -0.01 0.00 0.09 0.00 -0.05 0.00 -0.17 6 6 0.04 -0.08 0.00 -0.01 -0.04 0.05 0.03 -0.04 0.09 7 1 0.06 0.18 -0.16 -0.06 -0.07 0.06 -0.12 -0.02 -0.02 8 1 -0.37 -0.09 -0.02 -0.18 -0.21 0.04 0.04 0.43 -0.07 9 1 -0.28 0.00 -0.03 0.00 0.56 0.00 -0.06 0.00 0.18 10 1 -0.37 0.09 -0.02 0.18 -0.21 -0.04 0.04 -0.43 -0.07 11 1 0.06 -0.18 -0.16 0.06 -0.07 -0.06 -0.12 0.02 -0.02 12 1 -0.37 -0.09 0.02 -0.18 -0.21 -0.04 0.04 0.43 0.07 13 1 0.06 0.18 0.16 -0.06 -0.07 -0.06 -0.12 -0.02 0.02 14 1 -0.28 0.00 0.03 0.00 0.56 0.00 -0.06 0.00 -0.18 15 1 0.06 -0.18 0.16 0.06 -0.07 0.06 -0.12 0.02 0.02 16 1 -0.37 0.09 0.02 0.18 -0.21 0.04 0.04 -0.43 0.07 25 26 27 A A A Frequencies -- 1293.9516 1305.2593 1447.7167 Red. masses -- 2.0195 1.2586 1.3209 Frc consts -- 1.9922 1.2634 1.6311 IR Inten -- 0.5667 0.0000 4.0004 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.09 -0.02 -0.04 0.05 0.01 -0.01 -0.03 2 6 -0.04 0.00 0.17 0.00 0.05 0.00 0.00 0.11 0.00 3 6 0.02 -0.02 -0.09 0.02 -0.04 -0.05 -0.01 -0.01 0.03 4 6 -0.02 -0.02 -0.09 0.02 0.04 0.05 0.01 -0.01 0.03 5 6 0.04 0.00 0.17 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 -0.02 0.02 -0.09 -0.02 0.04 -0.05 -0.01 -0.01 -0.03 7 1 -0.09 -0.04 0.01 0.01 -0.03 0.05 -0.06 -0.20 0.27 8 1 0.16 0.41 -0.06 -0.04 -0.19 0.05 0.02 -0.20 -0.03 9 1 -0.03 0.00 0.17 0.00 0.63 0.00 0.00 -0.41 0.00 10 1 0.16 -0.41 -0.06 0.04 -0.19 -0.05 -0.02 -0.20 0.03 11 1 -0.09 0.04 0.01 -0.01 -0.03 -0.05 0.06 -0.20 -0.27 12 1 -0.16 -0.41 -0.06 0.04 0.19 0.05 0.02 -0.20 0.03 13 1 0.09 0.04 0.01 -0.01 0.03 0.05 -0.06 -0.20 -0.27 14 1 0.03 0.00 0.17 0.00 -0.63 0.00 0.00 -0.41 0.00 15 1 0.09 -0.04 0.01 0.01 0.03 -0.05 0.06 -0.20 0.27 16 1 -0.16 0.41 -0.06 -0.04 0.19 -0.05 -0.02 -0.20 -0.03 28 29 30 A A A Frequencies -- 1460.1358 1542.4924 1556.7189 Red. masses -- 1.1880 1.3407 1.2923 Frc consts -- 1.4923 1.8794 1.8452 IR Inten -- 0.0000 0.3409 5.4703 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.01 -0.07 0.04 0.01 0.06 -0.04 2 6 0.00 0.08 0.00 0.02 0.00 -0.04 -0.02 0.00 0.03 3 6 0.01 0.01 0.02 -0.01 0.07 0.04 0.01 -0.06 -0.04 4 6 0.01 -0.01 -0.02 -0.01 -0.07 -0.04 -0.01 -0.06 -0.04 5 6 0.00 -0.08 0.00 0.02 0.00 0.04 0.02 0.00 0.03 6 6 -0.01 -0.01 0.02 -0.01 0.07 -0.04 -0.01 0.06 -0.04 7 1 -0.03 -0.20 0.31 0.03 0.16 -0.34 -0.02 -0.16 0.33 8 1 0.05 -0.28 -0.03 -0.05 0.31 0.07 0.07 -0.31 -0.06 9 1 0.00 -0.24 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 10 1 -0.05 -0.28 0.03 -0.05 -0.31 0.07 0.07 0.31 -0.06 11 1 0.03 -0.19 -0.31 0.03 -0.16 -0.34 -0.02 0.16 0.33 12 1 -0.05 0.28 -0.03 -0.05 0.31 -0.07 -0.07 0.31 -0.06 13 1 0.03 0.19 0.31 0.03 0.16 0.34 0.02 0.16 0.33 14 1 0.00 0.24 0.00 0.00 0.00 0.05 0.00 0.00 0.04 15 1 -0.03 0.20 -0.31 0.03 -0.16 0.34 0.02 -0.16 0.33 16 1 0.05 0.28 0.03 -0.05 -0.31 -0.07 -0.07 -0.31 -0.06 31 32 33 A A A Frequencies -- 1575.2144 1639.2738 3134.9660 Red. masses -- 1.8792 3.4707 1.0843 Frc consts -- 2.7473 5.4950 6.2788 IR Inten -- 0.2023 0.0000 8.5656 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 0.03 0.02 0.14 -0.04 0.00 0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 0.01 0.00 -0.06 3 6 -0.01 -0.09 -0.03 -0.02 0.14 0.04 0.00 -0.01 0.00 4 6 0.01 -0.09 -0.03 -0.02 -0.14 -0.04 0.00 0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 0.01 0.00 0.06 6 6 -0.01 -0.09 0.03 0.02 -0.14 0.04 0.00 -0.01 0.00 7 1 -0.05 0.05 -0.26 0.01 0.01 0.20 0.02 -0.10 -0.06 8 1 -0.09 0.33 0.06 0.02 -0.29 -0.09 0.00 0.00 0.03 9 1 0.00 -0.27 0.00 0.00 0.35 0.00 -0.12 0.00 0.67 10 1 0.09 0.33 -0.06 -0.02 -0.29 0.09 0.00 0.00 0.03 11 1 0.05 0.05 0.26 -0.01 0.01 -0.20 0.02 0.10 -0.06 12 1 -0.09 0.33 -0.06 -0.02 0.29 -0.09 0.00 0.00 -0.03 13 1 -0.05 0.05 0.26 -0.01 -0.01 0.20 0.02 -0.10 0.06 14 1 0.00 -0.27 0.00 0.00 -0.35 0.00 -0.12 0.00 -0.67 15 1 0.05 0.05 -0.26 0.01 -0.01 -0.20 0.02 0.10 0.06 16 1 0.09 0.33 0.06 0.02 0.29 0.09 0.00 0.00 -0.03 34 35 36 A A A Frequencies -- 3138.1711 3147.7947 3151.7696 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2990 6.1780 6.2128 IR Inten -- 33.3441 0.0000 10.7344 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 0.03 -0.02 2 6 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 -0.03 -0.02 4 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 0.03 0.02 5 6 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 6 6 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 -0.03 0.02 7 1 0.02 -0.09 -0.05 0.06 -0.26 -0.16 0.06 -0.25 -0.15 8 1 0.00 0.00 0.01 0.00 -0.02 0.39 -0.01 -0.02 0.39 9 1 -0.12 0.00 0.68 0.00 0.00 0.00 0.02 0.00 -0.12 10 1 0.00 0.00 0.01 0.00 -0.02 -0.39 -0.01 0.02 0.39 11 1 0.02 0.09 -0.05 -0.06 -0.26 0.16 0.06 0.25 -0.15 12 1 0.00 0.00 0.01 0.00 0.02 0.39 -0.01 -0.02 -0.39 13 1 -0.02 0.09 -0.05 -0.06 0.26 -0.16 0.06 -0.25 0.15 14 1 0.12 0.00 0.68 0.00 0.00 0.00 0.02 0.00 0.12 15 1 -0.02 -0.09 -0.05 0.06 0.26 0.16 0.06 0.25 0.15 16 1 0.00 0.00 0.01 0.00 0.02 -0.39 -0.01 0.02 -0.39 37 38 39 A A A Frequencies -- 3157.2674 3162.8977 3226.1201 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1977 6.2456 6.8469 IR Inten -- 31.5544 5.2530 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.00 -0.03 0.02 0.01 -0.03 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 -0.01 -0.03 -0.02 0.00 0.03 0.02 -0.01 -0.03 0.04 4 6 0.01 -0.03 -0.02 0.00 0.03 0.02 -0.01 0.03 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 -0.01 -0.03 0.02 0.00 -0.03 0.02 0.01 0.03 0.04 7 1 -0.07 0.29 0.17 -0.06 0.28 0.17 -0.08 0.33 0.19 8 1 0.00 0.02 -0.37 0.01 0.02 -0.36 0.00 -0.03 0.31 9 1 0.00 0.00 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 10 1 0.00 0.02 0.37 0.01 -0.02 -0.36 0.00 -0.03 -0.31 11 1 0.07 0.29 -0.17 -0.06 -0.28 0.17 0.08 0.33 -0.19 12 1 0.00 0.02 0.37 -0.01 -0.02 -0.36 0.00 0.03 0.31 13 1 -0.07 0.29 -0.17 0.06 -0.28 0.17 0.08 -0.33 0.19 14 1 0.00 0.00 0.00 0.02 0.00 0.10 0.00 0.00 0.00 15 1 0.07 0.29 0.17 0.06 0.28 0.17 -0.08 -0.33 -0.19 16 1 0.00 0.02 -0.37 -0.01 0.02 -0.36 0.00 0.03 -0.31 40 41 42 A A A Frequencies -- 3227.2147 3237.4346 3241.2093 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8456 6.8843 6.8972 IR Inten -- 1.2065 14.5819 48.4615 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 0.03 -0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 4 6 0.01 -0.03 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.01 0.03 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 7 1 -0.07 0.33 0.18 -0.07 0.31 0.17 0.07 -0.30 -0.17 8 1 0.00 -0.03 0.31 0.00 -0.03 0.34 0.00 0.03 -0.34 9 1 -0.02 0.00 0.11 0.00 0.00 0.00 0.02 0.00 -0.10 10 1 0.00 0.03 0.31 0.00 -0.03 -0.34 0.00 -0.03 -0.34 11 1 -0.07 -0.33 0.18 0.07 0.31 -0.17 0.07 0.30 -0.17 12 1 0.00 -0.03 -0.31 0.00 -0.03 -0.34 0.00 -0.03 -0.34 13 1 -0.07 0.33 -0.18 -0.07 0.31 -0.17 -0.07 0.30 -0.17 14 1 -0.02 0.00 -0.11 0.00 0.00 0.00 -0.02 0.00 -0.10 15 1 -0.07 -0.33 -0.18 0.07 0.31 0.17 -0.07 -0.30 -0.17 16 1 0.00 0.03 -0.31 0.00 -0.03 0.34 0.00 0.03 -0.34 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 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 -- 406.27299 505.93782 791.43929 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00007 Z 0.00000 0.00007 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21319 0.17119 0.10944 Rotational constants (GHZ): 4.44219 3.56712 2.28033 1 imaginary frequencies ignored. Zero-point vibrational energy 369542.2 (Joules/Mol) 88.32270 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.03 376.53 488.18 553.77 577.80 (Kelvin) 581.21 628.93 1075.45 1107.03 1126.82 1196.61 1244.40 1382.19 1412.73 1423.53 1457.55 1467.79 1492.61 1497.41 1553.93 1555.75 1848.60 1851.25 1861.71 1877.97 2082.94 2100.81 2219.30 2239.77 2266.38 2358.55 4510.51 4515.12 4528.97 4534.69 4542.60 4550.70 4641.66 4643.24 4657.94 4663.37 Zero-point correction= 0.140751 (Hartree/Particle) Thermal correction to Energy= 0.147086 Thermal correction to Enthalpy= 0.148030 Thermal correction to Gibbs Free Energy= 0.111342 Sum of electronic and zero-point Energies= -234.402342 Sum of electronic and thermal Energies= -234.396008 Sum of electronic and thermal Enthalpies= -234.395063 Sum of electronic and thermal Free Energies= -234.431752 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.298 24.518 77.217 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.520 18.557 11.498 Vibration 1 0.613 1.918 2.866 Vibration 2 0.669 1.743 1.650 Vibration 3 0.719 1.597 1.215 Vibration 4 0.754 1.502 1.020 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.462 0.948 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.611747D-51 -51.213428 -117.923276 Total V=0 0.336889D+14 13.527487 31.148189 Vib (Bot) 0.144965D-63 -63.838738 -146.994127 Vib (Bot) 1 0.150179D+01 0.176609 0.406658 Vib (Bot) 2 0.741567D+00 -0.129849 -0.298989 Vib (Bot) 3 0.547493D+00 -0.261622 -0.602406 Vib (Bot) 4 0.468151D+00 -0.329614 -0.758965 Vib (Bot) 5 0.443307D+00 -0.353295 -0.813492 Vib (Bot) 6 0.439935D+00 -0.356612 -0.821128 Vib (Bot) 7 0.396369D+00 -0.401900 -0.925409 Vib (V=0) 0.798319D+01 0.902177 2.077339 Vib (V=0) 1 0.208284D+01 0.318655 0.733731 Vib (V=0) 2 0.139438D+01 0.144382 0.332453 Vib (V=0) 3 0.124145D+01 0.093929 0.216280 Vib (V=0) 4 0.118496D+01 0.073702 0.169706 Vib (V=0) 5 0.116822D+01 0.067526 0.155483 Vib (V=0) 6 0.116599D+01 0.066695 0.153571 Vib (V=0) 7 0.113805D+01 0.056162 0.129317 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144382D+06 5.159513 11.880217 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004258 0.000001186 0.000002334 2 6 -0.000007371 -0.000000208 -0.000007563 3 6 -0.000004184 -0.000001114 0.000002140 4 6 0.000004182 -0.000001116 0.000002139 5 6 0.000007371 -0.000000206 -0.000007563 6 6 0.000004260 0.000001184 0.000002334 7 1 0.000000173 -0.000005980 0.000002856 8 1 -0.000001495 -0.000000551 -0.000005609 9 1 0.000001507 0.000000035 0.000008502 10 1 -0.000001484 0.000000584 -0.000005609 11 1 0.000000156 0.000006048 0.000002949 12 1 0.000001484 0.000000584 -0.000005608 13 1 -0.000000155 0.000006048 0.000002950 14 1 -0.000001507 0.000000035 0.000008502 15 1 -0.000000174 -0.000005980 0.000002855 16 1 0.000001496 -0.000000550 -0.000005609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008502 RMS 0.000004040 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008635 RMS 0.000002973 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 --- -0.03655 0.00233 0.00719 0.00820 0.01311 Eigenvalues --- 0.01481 0.02386 0.02474 0.02989 0.03104 Eigenvalues --- 0.03792 0.03889 0.04163 0.04843 0.05283 Eigenvalues --- 0.05328 0.05484 0.05492 0.05598 0.05862 Eigenvalues --- 0.06505 0.06971 0.07567 0.10574 0.10823 Eigenvalues --- 0.12097 0.13133 0.17792 0.34705 0.34948 Eigenvalues --- 0.35540 0.35676 0.35874 0.36079 0.36100 Eigenvalues --- 0.36142 0.36165 0.36386 0.37920 0.43334 Eigenvalues --- 0.43573 0.51523 Eigenvectors required to have negative eigenvalues: R7 R2 D34 D20 D6 1 -0.57599 0.57599 -0.11797 0.11797 0.11797 D42 D33 D17 D5 D39 1 -0.11797 -0.11570 0.11570 0.11570 -0.11570 Angle between quadratic step and forces= 66.64 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005151 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R2 4.16994 0.00001 0.00000 0.00029 0.00029 4.17022 R3 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R4 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R5 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R6 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R7 4.16993 0.00001 0.00000 0.00029 0.00029 4.17022 R8 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R9 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R10 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R11 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R12 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R13 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R14 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R15 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R16 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 A1 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A2 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A3 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A4 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A5 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57964 A6 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A7 2.13402 0.00000 0.00000 0.00000 0.00000 2.13401 A8 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A9 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A10 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A11 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A12 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A13 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A14 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A15 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A16 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A17 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A18 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A19 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A20 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A21 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A22 2.13402 0.00000 0.00000 0.00000 0.00000 2.13401 A23 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A24 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A25 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A26 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A27 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57964 A28 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A29 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A30 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 D1 1.12033 0.00000 0.00000 0.00005 0.00005 1.12038 D2 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D3 3.08342 0.00000 0.00000 0.00003 0.00003 3.08345 D4 0.31776 0.00000 0.00000 -0.00004 -0.00004 0.31772 D5 -0.59408 0.00000 0.00000 0.00009 0.00009 -0.59399 D6 2.92345 0.00000 0.00000 0.00002 0.00002 2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D9 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09413 D10 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D13 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D14 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -1.12033 0.00000 0.00000 -0.00005 -0.00005 -1.12038 D17 0.59408 0.00000 0.00000 -0.00009 -0.00009 0.59399 D18 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D19 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D20 -2.92345 0.00000 0.00000 -0.00002 -0.00002 -2.92347 D21 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D24 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D25 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09413 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D28 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D29 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 1.12033 0.00000 0.00000 0.00005 0.00005 1.12038 D32 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D33 -0.59408 0.00000 0.00000 0.00009 0.00009 -0.59399 D34 2.92345 0.00000 0.00000 0.00002 0.00002 2.92347 D35 3.08342 0.00000 0.00000 0.00003 0.00003 3.08345 D36 0.31776 0.00000 0.00000 -0.00004 -0.00004 0.31772 D37 -1.12033 0.00000 0.00000 -0.00005 -0.00005 -1.12038 D38 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D39 0.59408 0.00000 0.00000 -0.00009 -0.00009 0.59399 D40 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D41 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 D42 -2.92345 0.00000 0.00000 -0.00002 -0.00002 -2.92347 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000144 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-2.675669D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2066 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2066 -DE/DX = 0.0 ! ! R8 R(3,10) 1.0869 -DE/DX = 0.0 ! ! R9 R(3,11) 1.087 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0869 -DE/DX = 0.0 ! ! R12 R(4,13) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,15) 1.087 -DE/DX = 0.0 ! ! R16 R(6,16) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4956 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7244 -DE/DX = 0.0 ! ! A3 A(2,1,8) 118.9392 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9538 -DE/DX = 0.0 ! ! A5 A(6,1,8) 90.5081 -DE/DX = 0.0 ! ! A6 A(7,1,8) 114.426 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2702 -DE/DX = 0.0 ! ! A8 A(1,2,9) 117.1459 -DE/DX = 0.0 ! ! A9 A(3,2,9) 117.1459 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4956 -DE/DX = 0.0 ! ! A11 A(2,3,10) 118.9392 -DE/DX = 0.0 ! ! A12 A(2,3,11) 119.7244 -DE/DX = 0.0 ! ! A13 A(4,3,10) 90.5082 -DE/DX = 0.0 ! ! A14 A(4,3,11) 101.9537 -DE/DX = 0.0 ! ! A15 A(10,3,11) 114.426 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4956 -DE/DX = 0.0 ! ! A17 A(3,4,12) 90.5082 -DE/DX = 0.0 ! ! A18 A(3,4,13) 101.9537 -DE/DX = 0.0 ! ! A19 A(5,4,12) 118.9392 -DE/DX = 0.0 ! ! A20 A(5,4,13) 119.7244 -DE/DX = 0.0 ! ! A21 A(12,4,13) 114.426 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2702 -DE/DX = 0.0 ! ! A23 A(4,5,14) 117.1459 -DE/DX = 0.0 ! ! A24 A(6,5,14) 117.1459 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4956 -DE/DX = 0.0 ! ! A26 A(1,6,15) 101.9538 -DE/DX = 0.0 ! ! A27 A(1,6,16) 90.5081 -DE/DX = 0.0 ! ! A28 A(5,6,15) 119.7244 -DE/DX = 0.0 ! ! A29 A(5,6,16) 118.9392 -DE/DX = 0.0 ! ! A30 A(15,6,16) 114.426 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1903 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -94.2704 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6669 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) 18.2062 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) -34.0382 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) 167.5011 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) 124.8913 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) -119.9847 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8913 -DE/DX = 0.0 ! ! D11 D(7,1,6,15) 0.0 -DE/DX = 0.0 ! ! D12 D(7,1,6,16) 115.1239 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) 119.9848 -DE/DX = 0.0 ! ! D14 D(8,1,6,15) -115.1239 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) 0.0 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.1903 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) 34.0382 -DE/DX = 0.0 ! ! D18 D(1,2,3,11) -176.6668 -DE/DX = 0.0 ! ! D19 D(9,2,3,4) 94.2703 -DE/DX = 0.0 ! ! D20 D(9,2,3,10) -167.5011 -DE/DX = 0.0 ! ! D21 D(9,2,3,11) -18.2061 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,12) 119.9848 -DE/DX = 0.0 ! ! D24 D(2,3,4,13) -124.8913 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -119.9848 -DE/DX = 0.0 ! ! D26 D(10,3,4,12) 0.0 -DE/DX = 0.0 ! ! D27 D(10,3,4,13) 115.124 -DE/DX = 0.0 ! ! D28 D(11,3,4,5) 124.8913 -DE/DX = 0.0 ! ! D29 D(11,3,4,12) -115.124 -DE/DX = 0.0 ! ! D30 D(11,3,4,13) 0.0 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.1903 -DE/DX = 0.0 ! ! D32 D(3,4,5,14) -94.2704 -DE/DX = 0.0 ! ! D33 D(12,4,5,6) -34.0382 -DE/DX = 0.0 ! ! D34 D(12,4,5,14) 167.5011 -DE/DX = 0.0 ! ! D35 D(13,4,5,6) 176.6667 -DE/DX = 0.0 ! ! D36 D(13,4,5,14) 18.2061 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1903 -DE/DX = 0.0 ! ! D38 D(4,5,6,15) -176.6669 -DE/DX = 0.0 ! ! D39 D(4,5,6,16) 34.0382 -DE/DX = 0.0 ! ! D40 D(14,5,6,1) 94.2703 -DE/DX = 0.0 ! ! D41 D(14,5,6,15) -18.2062 -DE/DX = 0.0 ! ! D42 D(14,5,6,16) -167.5011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RB3LYP|6-31G(d)|C6H10|JRH111|29-Oc t-2013|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||jhBoatTS_DFT||0,1|C,-1.1033071456,1.2201911527,0.1766511066| C,-1.4284561134,0.0000159049,-0.4120316428|C,-1.1033274604,-1.22008429 37,0.1768183007|C,1.1033070599,-1.2201027941,0.1768181335|C,1.42845609 ,-0.0000079704,-0.4120316966|C,1.1033275441,1.2201726525,0.1766511901| H,-1.3284395792,2.147081422,-0.3446309134|H,-1.1129454848,1.3003445662 ,1.260500406|H,-1.6149398807,-0.0000562311,-1.4871148415|H,-1.11296744 14,-1.3000892966,1.260678446|H,-1.3284739334,-2.1470420383,-0.34433758 51|H,1.1129458378,-1.3001081194,1.2606782646|H,1.3284379259,-2.1470642 371,-0.3443379177|H,1.6149398163,-0.0000831151,-1.4871149021|H,1.32847 55439,2.1470592236,-0.3446306815|H,1.112967171,1.300325744,1.260500503 ||Version=EM64W-G09RevD.01|State=1-A|HF=-234.5430931|RMSD=8.961e-009|R MSF=4.040e-006|ZeroPoint=0.1407512|Thermal=0.1470855|Dipole=0.,-0.0000 029,0.0241239|DipoleDeriv=0.085833,-0.0090604,0.0601221,0.0200421,0.06 8763,-0.0417371,-0.127316,-0.0283433,0.0897697,-0.4489561,0.0000018,-0 .0214037,0.000017,-0.0535594,0.0000131,0.2146261,0.0000116,0.1362231,0 .0858335,0.009068,0.060121,-0.0200584,0.0687752,0.0417391,-0.1273133,0 .0283482,0.0897617,0.0858336,-0.0090683,-0.0601203,0.0200581,0.068775, 0.0417401,0.1273138,0.0283461,0.0897617,-0.4489561,0.0000047,0.0214037 ,-0.0000103,-0.0535594,0.0000128,-0.2146261,0.0000152,0.1362231,0.0858 328,0.0090601,-0.0601228,-0.0200424,0.0687632,-0.0417361,0.1273155,-0. 0283453,0.0897697,0.0301435,0.0937471,-0.0208517,0.0478747,-0.0700603, 0.0406824,-0.0115634,0.0526267,0.0142124,0.0472951,0.0380468,-0.010921 9,0.0161615,0.0148172,0.017832,0.0169112,-0.0271602,-0.1038561,0.12241 58,-0.0000017,-0.0156257,-0.0000075,0.0265167,-0.0000111,-0.0977191,-0 .0000103,-0.1364773,0.0472941,-0.0380488,-0.0109167,-0.0161597,0.01481 92,-0.0178481,0.0169141,0.0271438,-0.1038581,0.0301411,-0.0937512,-0.0 208395,-0.0478781,-0.0700716,-0.0406706,-0.011558,-0.0526154,0.0142246 ,0.047295,0.0380482,0.0109164,0.0161592,0.0148183,-0.0178482,-0.016913 7,0.027144,-0.1038581,0.0301435,0.0937495,0.0208388,0.0478764,-0.07007 39,-0.040671,0.0115571,-0.0526156,0.0142246,0.1224158,0.0000001,0.0156 256,0.0000059,0.0265167,-0.0000113,0.097719,-0.0000119,-0.1364773,0.03 01411,-0.0937488,0.0208524,-0.0478764,-0.0700579,0.0406821,0.0115643,0 .0526264,0.0142124,0.0472942,-0.0380473,0.0109222,-0.016162,0.0148181, 0.0178319,-0.0169116,-0.0271599,-0.1038561|Polar=72.8017539,0.0000678, 80.9646284,-0.0000003,-0.0017565,55.2451515|PG=C01 [X(C6H10)]|NImag=1| |0.07472882,-0.03079524,0.69623926,0.06104083,0.01701275,0.64174261,-0 .05351366,-0.05620538,-0.03834563,0.20271586,0.00153617,-0.29584123,-0 .09388229,0.00001270,0.68864311,-0.03781026,-0.11953570,-0.16756510,0. 12438495,-0.00000317,0.65081263,0.04437250,0.02645489,0.01759870,-0.05 351231,-0.00154560,-0.03780834,0.07472823,-0.02645426,-0.05881208,0.00 063576,0.05619587,-0.29581236,0.11955349,0.03081360,0.69623195,0.01760 227,-0.00062544,0.01808568,-0.03835209,0.09390003,-0.16759428,0.061036 65,-0.01702036,0.64174769,-0.04221508,-0.02894570,-0.01342714,-0.01977 044,0.07026475,-0.00200361,0.07603763,-0.03271174,0.01710862,0.0747271 8,-0.02894387,-0.01861580,-0.00560201,-0.00137837,0.02849964,-0.002162 39,0.03270995,-0.03034418,0.00616588,-0.03080317,0.69623298,0.01343113 ,0.00560523,0.00538250,-0.00023228,-0.01366329,-0.00073900,-0.01710853 ,0.00616617,-0.01856772,-0.06103687,-0.01701933,0.64174770,-0.01977006 ,-0.00137862,0.00023241,-0.01970594,0.00000023,0.00602133,-0.01977159, 0.00137918,0.00023205,-0.05351322,-0.05619993,0.03835365,0.20271585,0. 07026499,0.02850165,0.01365927,-0.00000101,-0.06637915,0.00000489,-0.0 7026394,0.02850079,-0.01366329,0.00154155,-0.29581147,0.09389937,-0.00 000456,0.68864311,0.00199406,0.00215839,-0.00074126,-0.00602133,0.0000 0499,0.00655015,0.00200357,-0.00216242,-0.00073900,0.03781034,0.119552 85,-0.16759426,-0.12438493,-0.00000109,0.65081264,0.07603644,0.0327125 1,0.01710399,-0.01977121,-0.07026418,-0.00199402,-0.04221411,0.0289442 6,-0.01343104,0.04437250,0.02645253,-0.01760228,-0.05351274,-0.0015402 3,0.03780826,0.07472986,-0.03271429,-0.03034570,-0.00616466,0.00137943 ,0.02850280,0.00215842,0.02894609,-0.01861677,0.00560545,-0.02645662,- 0.05881208,-0.00062515,0.05620132,-0.29584212,-0.11953634,0.03080566,0 .69623823,-0.01710409,-0.00616437,-0.01856582,-0.00023218,0.01365927,- 0.00074127,0.01342705,-0.00560223,0.00538249,-0.01759869,0.00063604,0. 01808569,0.03834407,-0.09388296,-0.16756512,-0.06104057,0.01701377,0.6 4174260,-0.03986611,0.06014282,-0.03437375,0.00376142,-0.01389145,0.00 565531,0.00197185,0.00045673,-0.00331743,0.00244586,0.00208886,-0.0001 7008,-0.00000088,-0.00294353,-0.00083670,-0.00658296,0.00776277,-0.002 84006,0.04208987,0.04830831,-0.26064421,0.11672534,0.00831752,-0.01855 554,0.01642258,-0.00221492,-0.00332403,-0.00414987,-0.00019818,0.00032 170,-0.00012778,0.00014965,-0.00010068,-0.00006969,-0.00082182,0.00020 914,-0.00009216,-0.05284725,0.27674685,-0.03363631,0.11829857,-0.12611 939,0.00468937,-0.01203065,0.00925928,-0.00061301,-0.00280970,-0.00017 581,-0.00129494,-0.00076926,0.00001572,0.00009573,0.00132726,0.0003802 5,0.00215251,-0.00226383,-0.00042673,0.03457514,-0.12655409,0.12520713 ,-0.01974973,0.00890472,0.00863682,0.00023391,-0.01167076,-0.01151735, -0.00870604,0.00413990,-0.00103553,0.00446277,0.00393831,-0.00198000,0 .00085129,-0.00751447,-0.00071578,-0.01637028,0.00417271,0.00991417,0. 00067814,-0.00107083,-0.00669662,0.03360947,0.00029746,-0.06010901,-0. 01580558,0.00059090,0.00340106,-0.02973463,0.00012869,0.00126899,-0.00 041357,-0.00051665,-0.00028130,0.00009091,0.00006295,0.00081186,-0.000 10592,0.00105318,-0.00038228,-0.00066608,-0.00093170,0.00453126,0.0258 1694,0.00122268,0.05442032,-0.00298861,-0.01781450,-0.33791510,-0.0001 8259,0.00066838,-0.01230507,-0.00008346,0.00127348,0.00102702,-0.00009 294,-0.00017729,-0.00019631,-0.00015564,0.00013707,0.00070247,-0.00039 286,-0.00006243,-0.00201476,0.00049969,-0.00259560,-0.01093318,0.00442 438,0.02160401,0.35748218,0.00171265,-0.00083516,-0.00851771,-0.047454 53,-0.00000311,-0.04154491,0.00171285,0.00083403,-0.00851756,0.0010433 0,0.00045007,0.00067124,0.00132024,0.00000004,0.00062413,0.00104328,-0 .00044998,0.00067129,-0.00417952,-0.00028757,0.00126193,0.00655211,-0. 00132187,-0.00073565,0.03660459,-0.00294314,0.00143398,-0.03063611,-0. 00000356,-0.05836275,-0.00001737,0.00294291,0.00143792,0.03063449,0.00 030332,0.00037977,-0.00021510,-0.00000001,-0.00036613,-0.00000001,-0.0 0030332,0.00037981,0.00021503,0.00048414,0.00115749,0.00029040,-0.0025 4521,-0.00436304,-0.00232521,0.00000412,0.06150779,-0.00135503,0.00106 733,-0.01245378,-0.05056214,-0.00001721,-0.31632122,-0.00135544,-0.001 06918,-0.01245784,0.00010544,0.00015919,-0.00007853,-0.00022584,-0.000 00002,-0.00047272,0.00010548,-0.00015925,-0.00007853,0.00111774,-0.000 11867,0.00102125,-0.00245027,-0.00223241,0.00057498,0.05613481,0.00001 839,0.33801853,-0.00870615,-0.00413993,-0.00103503,0.00023413,0.011669 26,-0.01151847,-0.01974963,-0.00890386,0.00863825,-0.01637072,-0.00417 086,0.00991483,0.00085141,0.00751437,-0.00071681,0.00446272,-0.0039386 7,-0.00197943,-0.00006105,0.00005862,-0.00016809,0.00131387,-0.0002026 6,0.00086099,0.00655218,0.00254469,-0.00245059,0.03360917,-0.00012859, 0.00126888,0.00041337,-0.00059086,0.00340485,0.02973277,-0.00029808,-0 .06010341,0.01576738,-0.00105309,-0.00038188,0.00066565,-0.00006297,0. 00081170,0.00010593,0.00051654,-0.00028125,-0.00009082,0.00030322,0.00 018575,-0.00049205,0.00020280,-0.00018558,-0.00071460,0.00132159,-0.00 436248,0.00223313,-0.00122216,0.05441365,-0.00008352,-0.00127342,0.001 02719,-0.00018246,-0.00067058,-0.01230890,-0.00298834,0.01777619,-0.33 791987,-0.00039276,0.00006223,-0.00201482,-0.00015562,-0.00013708,0.00 070247,-0.00009301,0.00017730,-0.00019634,-0.00048072,0.00004237,0.000 35158,0.00086102,0.00071474,0.00047411,-0.00073579,0.00232590,0.000574 35,0.00442423,-0.02156247,0.35748802,0.00197189,-0.00045726,-0.0033172 9,0.00376153,0.01389187,0.00565311,-0.03986747,-0.06015077,-0.03436727 ,-0.00658323,-0.00776317,-0.00283906,-0.00000083,0.00294343,-0.0008371 0,0.00244583,-0.00208892,-0.00016979,0.00054486,0.00032257,-0.00025905 ,-0.00006106,-0.00030328,-0.00048068,-0.00417956,-0.00048389,0.0011178 4,0.00067820,0.00093179,0.00049960,0.04209126,0.00221476,-0.00332311,0 .00415036,-0.00831725,-0.01855629,-0.01641893,-0.04831617,-0.26067456, -0.11670658,0.00082227,0.00020955,0.00009210,-0.00014964,-0.00010090,0 .00006977,0.00019797,0.00032185,0.00012775,-0.00032264,-0.00122935,-0. 00079038,-0.00005863,0.00018582,-0.00004234,0.00028786,0.00115749,0.00 011864,0.00106996,0.00452807,0.00259352,0.05285548,0.27677973,-0.00061 327,0.00281013,-0.00017676,0.00469071,0.01203448,0.00925989,-0.0336316 0,-0.11827981,-0.12608740,0.00215247,0.00226374,-0.00042703,0.00009573 ,-0.00132720,0.00038041,-0.00129495,0.00076923,0.00001560,-0.00025899, 0.00079063,0.00060566,-0.00016807,0.00049208,0.00035152,0.00126187,-0. 00029047,0.00102128,-0.00669715,-0.02581906,-0.01093007,0.03456989,0.1 2653302,0.12517265,0.00446278,0.00393860,0.00197943,0.00085129,-0.0075 1437,0.00071681,-0.01637064,0.00417113,-0.00991482,-0.01974947,0.00890 319,-0.00863803,0.00023395,-0.01166921,0.01151896,-0.00870608,0.004140 10,0.00103504,-0.00031301,-0.00000801,0.00025245,-0.00116754,0.0002883 3,0.00005258,0.00031522,-0.00023875,-0.00006086,-0.00090999,0.00036439 ,-0.00100951,-0.00073881,-0.00012713,0.00003808,0.03360921,-0.00051662 ,-0.00028131,-0.00009085,0.00006297,0.00081183,0.00010592,0.00105335,- 0.00038197,0.00066582,0.00029741,-0.06010357,0.01576757,0.00059091,0.0 0340503,0.02973258,0.00012875,0.00126881,0.00041336,-0.00001987,0.0000 0090,-0.00007010,0.00028832,-0.00021838,-0.00001085,-0.00002932,-0.000 01479,-0.00004051,-0.00036436,0.00084713,-0.00001617,0.00004550,0.0000 8684,-0.00010157,0.00122251,0.05441362,0.00009301,0.00017730,-0.000196 34,0.00015562,-0.00013708,0.00070247,0.00039277,0.00006223,-0.00201482 ,0.00298859,0.01777618,-0.33791986,0.00018245,-0.00067058,-0.01230889, 0.00008350,-0.00127342,0.00102719,-0.00005430,-0.00002041,0.00007198,- 0.00005262,0.00001091,0.00012974,-0.00020813,-0.00015952,0.00017070,0. 00100951,-0.00001619,0.00213141,-0.00002183,0.00013649,0.00024842,-0.0 0442455,-0.02156244,0.35748802,0.00244586,0.00208889,0.00016980,-0.000 00088,-0.00294343,0.00083711,-0.00658311,0.00776328,0.00283906,-0.0398 6564,0.06014704,0.03436531,0.00376144,-0.01389224,-0.00565338,0.001971 87,0.00045718,0.00331736,-0.00031718,-0.00001527,0.00004665,-0.0003130 1,-0.00001987,0.00005430,-0.00016021,0.00000215,-0.00010003,-0.0007388 1,-0.00004548,0.00002184,0.00072779,-0.00022365,-0.00045256,0.00067816 ,-0.00093173,-0.00049956,0.04208948,-0.00019801,0.00032182,0.00012774, 0.00014964,-0.00010085,0.00006975,-0.00082216,0.00020943,0.00009205,0. 04831245,-0.26067634,-0.11670718,0.00831688,-0.01855619,-0.01641884,-0 .00221485,-0.00332308,0.00415031,-0.00001528,0.00000635,-0.00000564,-0 .00000805,0.00000092,0.00002042,-0.00004349,-0.00004194,0.00005279,0.0 0012715,0.00008684,0.00013649,0.00022364,0.00064954,0.00006901,-0.0010 6989,0.00452811,0.00259353,-0.05285152,0.27678146,0.00129496,0.0007692 1,0.00001560,-0.00009575,-0.00132720,0.00038041,-0.00215243,0.00226377 ,-0.00042703,0.03362962,-0.11828040,-0.12608745,-0.00469051,0.01203456 ,0.00925989,0.00061332,0.00281012,-0.00017676,-0.00004665,0.00000565,0 .00007104,-0.00025245,0.00007011,0.00007197,-0.00000877,-0.00001997,-0 .00001638,-0.00003808,-0.00010157,0.00024842,0.00045257,0.00006900,0.0 0043919,0.00669672,-0.02581917,-0.01093007,-0.03456776,0.12653363,0.12 517270,0.00104329,0.00044997,-0.00067129,0.00132024,-0.00000007,-0.000 62413,0.00104329,-0.00045008,-0.00067125,0.00171279,-0.00083404,0.0085 1807,-0.04745452,0.00000292,0.04154490,0.00171271,0.00083516,0.0085172 0,-0.00016023,-0.00004347,0.00000880,0.00031523,-0.00002929,0.00020814 ,-0.00103762,0.,0.00013981,0.00031523,0.00002931,0.00020813,-0.0001602 0,0.00004349,0.00000877,0.00655212,-0.00132178,0.00073583,-0.00417956, -0.00028777,-0.00126187,0.03660459,0.00030331,0.00037980,0.00021504,-0 .00000002,-0.00036613,0.,-0.00030333,0.00037979,-0.00021509,-0.0029429 1,0.00143798,0.03063435,0.00000337,-0.05836275,-0.00001804,0.00294314, 0.00143392,-0.03063625,0.00000218,-0.00004196,0.00001996,-0.00023875,- 0.00001476,0.00015955,0.00000003,0.00011361,0.00000003,0.00023875,-0.0 0001479,-0.00015953,-0.00000215,-0.00004194,-0.00001997,-0.00254488,-0 .00436242,0.00232589,0.00048398,0.00115748,-0.00029045,-0.00000370,0.0 6150779,-0.00010548,-0.00015925,-0.00007853,0.00022584,-0.00000002,-0. 00047272,-0.00010544,0.00015919,-0.00007853,0.00135543,-0.00106921,-0. 01245784,0.05056213,-0.00001803,-0.31632122,0.00135504,0.00106731,-0.0 1245378,0.00010002,-0.00005278,-0.00001637,0.00006089,0.00004054,0.000 17067,-0.00013981,0.00000003,0.00034359,0.00006086,-0.00004051,0.00017 070,0.00010003,0.00005279,-0.00001638,0.00245063,0.00223308,0.00057435 ,-0.00111784,0.00011866,0.00102128,-0.05613479,0.00001931,0.33801854,- 0.00658308,-0.00776266,0.00284006,-0.00000084,0.00294353,0.00083670,0. 00244583,-0.00208890,0.00017008,0.00197188,-0.00045682,0.00331736,0.00 376151,0.01389108,-0.00565503,-0.03986793,-0.06014654,0.03437570,0.000 72776,0.00022350,-0.00045262,-0.00073881,0.00004551,0.00002183,-0.0001 6023,-0.00000217,-0.00010002,-0.00031301,0.00001988,0.00005430,-0.0003 1718,0.00001528,0.00004665,-0.00006106,-0.00030322,0.00048072,0.000544 86,0.00032261,0.00025900,-0.00417952,-0.00048405,-0.00111774,0.0420916 4,0.00082193,0.00020926,-0.00009221,-0.00014965,-0.00010072,-0.0000697 0,0.00019815,0.00032173,-0.00012779,0.00221483,-0.00332406,-0.00414993 ,-0.00831790,-0.01855564,0.01642267,-0.04831202,-0.26064243,0.11672474 ,-0.00022350,0.00064950,-0.00006902,-0.00012715,0.00008683,-0.00013647 ,0.00004347,-0.00004196,-0.00005278,0.00000802,0.00000090,-0.00002041, 0.00001528,0.00000635,0.00000565,-0.00005861,0.00018575,0.00004236,-0. 00032260,-0.00122935,0.00079063,0.00028766,0.00115749,-0.00011865,0.05 285120,0.27674512,-0.00215255,-0.00226380,-0.00042673,-0.00009571,0.00 132727,0.00038025,0.00129493,-0.00076928,0.00001572,0.00061296,-0.0028 0971,-0.00017581,-0.00468958,-0.01203057,0.00925928,0.03363829,0.11829 798,-0.12611935,0.00045262,-0.00006903,0.00043917,-0.00003806,0.000101 59,0.00024842,-0.00000880,0.00001996,-0.00001637,-0.00025245,-0.000070 10,0.00007198,-0.00004665,-0.00000564,0.00007104,0.00016808,-0.0004920 6,0.00035158,0.00025904,-0.00079038,0.00060566,-0.00126192,0.00029042, 0.00102125,-0.03457725,-0.12655349,0.12520709,-0.01637037,-0.00417244, -0.00991418,0.00085142,0.00751447,0.00071578,0.00446271,-0.00393839,0. 00198000,-0.00870611,-0.00413973,0.00103552,0.00023409,0.01167081,0.01 151685,-0.01974989,-0.00890539,-0.00863707,-0.00073881,0.00012716,0.00 003807,-0.00091031,-0.00036437,-0.00100949,0.00031523,0.00023874,-0.00 006089,-0.00116755,-0.00028830,0.00005262,-0.00031301,0.00000805,0.000 25245,0.00131387,-0.00020283,-0.00086101,-0.00006106,0.00005864,0.0001 6808,0.00655218,0.00254502,0.00245023,0.00067817,0.00107089,0.00669705 ,0.03360943,-0.00105291,-0.00038219,-0.00066592,-0.00006295,0.00081173 ,-0.00010593,0.00051657,-0.00028124,0.00009088,-0.00012852,0.00126906, -0.00041359,-0.00059085,0.00340088,-0.02973483,-0.00029813,-0.06010885 ,-0.01580540,-0.00004550,0.00008682,0.00010159,0.00036440,0.00084731,0 .00001637,0.00002929,-0.00001476,0.00004054,-0.00028831,-0.00021837,0. 00001091,0.00001987,0.00000092,0.00007011,0.00020264,-0.00018558,0.000 71475,0.00030328,0.00018581,0.00049208,0.00132169,-0.00436310,-0.00223 245,0.00093177,0.00453122,0.02581683,-0.00122234,0.05442035,0.00039285 ,-0.00006244,-0.00201476,0.00015565,0.00013707,0.00070247,0.00009293,- 0.00017729,-0.00019631,0.00008348,0.00127348,0.00102702,0.00018260,0.0 0066838,-0.01230508,0.00298833,-0.01781451,-0.33791510,-0.00002183,-0. 00013647,0.00024842,0.00100949,0.00001636,0.00213135,-0.00020813,0.000 15955,0.00017067,-0.00005258,-0.00001085,0.00012974,-0.00005430,0.0000 2042,0.00007197,-0.00086100,-0.00071458,0.00047411,0.00048068,-0.00004 235,0.00035152,0.00073561,-0.00232522,0.00057498,-0.00049974,-0.002595 59,-0.01093318,-0.00442403,0.02160404,0.35748218||0.00000426,-0.000001 19,-0.00000233,0.00000737,0.00000021,0.00000756,0.00000418,0.00000111, -0.00000214,-0.00000418,0.00000112,-0.00000214,-0.00000737,0.00000021, 0.00000756,-0.00000426,-0.00000118,-0.00000233,-0.00000017,0.00000598, -0.00000286,0.00000149,0.00000055,0.00000561,-0.00000151,-0.00000003,- 0.00000850,0.00000148,-0.00000058,0.00000561,-0.00000016,-0.00000605,- 0.00000295,-0.00000148,-0.00000058,0.00000561,0.00000015,-0.00000605,- 0.00000295,0.00000151,-0.00000004,-0.00000850,0.00000017,0.00000598,-0 .00000285,-0.00000150,0.00000055,0.00000561|||@ THESE ARE THE TIMES THAT TRY MENS SOULS. THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, YET WE HAVE THIS CONSOLATION WITH US, THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. -- TOM PAINE Job cpu time: 0 days 0 hours 1 minutes 23.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 29 16:49:59 2013.