Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6520. 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 13-Nov-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\day two\TS_optFreq.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=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=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.99071 -0.10836 0. H 0.03816 -0.0444 -0.28677 H -1.50906 0.76697 0.3317 C -1.65936 -1.33855 -0.05885 H -2.68823 -1.40251 0.22791 C -0.98047 -2.48498 -0.49328 H -1.49099 -3.42426 -0.53821 H 0.0484 -2.42103 -0.78005 C -1.58003 -1.92754 -2.53529 H -2.6089 -1.9915 -2.24852 H -1.06168 -2.80287 -2.86699 C -0.91138 -0.69735 -2.47644 H 0.11749 -0.63339 -2.7632 C -1.59027 0.44908 -2.04201 H -1.07975 1.38836 -1.99707 H -2.61914 0.38513 -1.75524 Add virtual bond connecting atoms C9 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4014 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.2 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.07 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4014 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.07 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.07 calculate D2E/DX2 analytically ! ! R9 R(6,9) 2.2 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.07 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.4014 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.07 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.4014 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 89.8939 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.0 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 87.0441 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 93.0621 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.0 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.0 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 120.0 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 120.0 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 120.0 calculate D2E/DX2 analytically ! ! A12 A(4,6,9) 87.044 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 120.0 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 93.0621 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 89.894 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 89.8939 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 87.0441 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 93.0621 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 120.0 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 120.0 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 120.0 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 120.0 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 120.0 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 120.0 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 87.044 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 93.0621 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 89.894 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 120.0 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 120.0 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 120.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -179.9999 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0001 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0001 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -179.9999 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -88.3527 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 91.6472 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,12) 59.9495 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) -59.9592 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 180.0 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,12) 180.0 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) 60.0913 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) -59.9495 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) -60.0913 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) -180.0 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) 59.9592 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 180.0 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,9) -88.169 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) -0.0001 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) 179.9999 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,9) 91.831 calculate D2E/DX2 analytically ! ! D22 D(4,6,9,10) -59.9495 calculate D2E/DX2 analytically ! ! D23 D(4,6,9,11) -180.0 calculate D2E/DX2 analytically ! ! D24 D(4,6,9,12) 60.0913 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,10) 59.9592 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,11) -60.0913 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,12) 180.0 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,10) -180.0 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,11) 59.9495 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,12) -59.9592 calculate D2E/DX2 analytically ! ! D31 D(6,9,12,13) 88.3527 calculate D2E/DX2 analytically ! ! D32 D(6,9,12,14) -91.6472 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 179.9999 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) -0.0001 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) -0.0001 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) 179.9999 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,1) 88.169 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) -180.0 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) 0.0 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,1) -91.831 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) 0.0001 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) -179.9999 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.990712 -0.108359 0.000000 2 1 0 0.038159 -0.044404 -0.286766 3 1 0 -1.509058 0.766965 0.331699 4 6 0 -1.659356 -1.338552 -0.058850 5 1 0 -2.688227 -1.402506 0.227914 6 6 0 -0.980467 -2.484982 -0.493281 7 1 0 -1.490991 -3.424261 -0.538214 8 1 0 0.048404 -2.421027 -0.780046 9 6 0 -1.580028 -1.927542 -2.535287 10 1 0 -2.608899 -1.991497 -2.248521 11 1 0 -1.061682 -2.802867 -2.866986 12 6 0 -0.911384 -0.697349 -2.476437 13 1 0 0.117487 -0.633395 -2.763201 14 6 0 -1.590273 0.449080 -2.042006 15 1 0 -1.079749 1.388360 -1.997073 16 1 0 -2.619144 0.385126 -1.755241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.401400 2.146700 2.146700 0.000000 5 H 2.146700 3.089097 2.471400 1.070000 0.000000 6 C 2.427296 2.652671 3.396345 1.401400 2.146700 7 H 3.396345 3.718193 4.280590 2.146700 2.471400 8 H 2.652671 2.427296 3.718193 2.146700 3.089097 9 C 3.175594 3.349714 3.935100 2.546752 3.023086 10 H 3.349714 3.827083 3.933993 2.474395 2.546750 11 H 3.935100 3.933993 4.814087 3.222896 3.766307 12 C 2.546752 2.474395 3.222896 2.610619 3.311787 13 H 3.023086 2.546750 3.766307 3.311787 4.172569 14 C 2.200000 2.444623 2.396272 2.670826 3.128324 15 H 2.497278 2.495532 2.448187 3.395394 3.914934 16 H 2.444625 3.066296 2.394454 2.601923 2.670825 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.853294 0.000000 9 C 2.200000 2.497278 2.444625 0.000000 10 H 2.444623 2.495532 3.066296 1.070000 0.000000 11 H 2.396272 2.448187 2.394454 1.070000 1.853294 12 C 2.670826 3.395394 2.601923 1.401400 2.146700 13 H 3.128324 3.914934 2.670825 2.146700 3.089097 14 C 3.373297 4.156203 3.537700 2.427296 2.652671 15 H 4.156203 5.045663 4.155155 3.396345 3.718193 16 H 3.537700 4.155155 3.992657 2.652671 2.427296 11 12 13 14 15 11 H 0.000000 12 C 2.146700 0.000000 13 H 2.471400 1.070000 0.000000 14 C 3.396345 1.401400 2.146700 0.000000 15 H 4.280590 2.146700 2.471400 1.070000 0.000000 16 H 3.718193 2.146700 3.089097 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.294658 0.909591 1.267643 2 1 0 1.323529 0.973547 0.980878 3 1 0 -0.223688 1.784916 1.599343 4 6 0 -0.373986 -0.320601 1.208794 5 1 0 -1.402857 -0.384556 1.495557 6 6 0 0.304903 -1.467031 0.774362 7 1 0 -0.205621 -2.406311 0.729429 8 1 0 1.333774 -1.403076 0.487598 9 6 0 -0.294658 -0.909591 -1.267643 10 1 0 -1.323529 -0.973547 -0.980878 11 1 0 0.223688 -1.784916 -1.599343 12 6 0 0.373986 0.320601 -1.208794 13 1 0 1.402857 0.384556 -1.495557 14 6 0 -0.304903 1.467031 -0.774362 15 1 0 0.205621 2.406311 -0.729429 16 1 0 -1.333774 1.403076 -0.487598 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5474970 4.0081938 2.5330383 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7043229412 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.04D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.566922425 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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 symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 5.21D-02 7.26D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 1.91D-03 1.69D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 3.73D-05 1.07D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 4.43D-07 1.03D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 4.46D-09 1.11D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 4.09D-11 1.02D-06. 23 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 2.74D-13 8.36D-08. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 1.64D-15 7.28D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 171 with 27 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 (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17500 -11.17469 -11.16595 -11.16571 -11.15497 Alpha occ. eigenvalues -- -11.15457 -1.09826 -1.02386 -0.94824 -0.86612 Alpha occ. eigenvalues -- -0.76153 -0.75951 -0.65706 -0.63597 -0.61440 Alpha occ. eigenvalues -- -0.57190 -0.54011 -0.51257 -0.51039 -0.50650 Alpha occ. eigenvalues -- -0.48320 -0.28842 -0.27466 Alpha virt. eigenvalues -- 0.13821 0.19277 0.26081 0.27778 0.27826 Alpha virt. eigenvalues -- 0.29810 0.33134 0.33165 0.36796 0.37721 Alpha virt. eigenvalues -- 0.38690 0.39457 0.42546 0.52117 0.54945 Alpha virt. eigenvalues -- 0.56061 0.60203 0.89843 0.89984 0.92028 Alpha virt. eigenvalues -- 0.94862 0.96509 1.00448 1.04110 1.04804 Alpha virt. eigenvalues -- 1.05475 1.08227 1.13131 1.13526 1.18691 Alpha virt. eigenvalues -- 1.22095 1.27978 1.30814 1.33186 1.35319 Alpha virt. eigenvalues -- 1.35832 1.37627 1.41741 1.42475 1.42977 Alpha virt. eigenvalues -- 1.48970 1.59105 1.60576 1.66522 1.73077 Alpha virt. eigenvalues -- 1.77233 1.83745 2.15832 2.17306 2.25825 Alpha virt. eigenvalues -- 2.80524 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.381689 0.402793 0.392336 0.459781 -0.034061 -0.106911 2 H 0.402793 0.456820 -0.018118 -0.051252 0.001619 0.001474 3 H 0.392336 -0.018118 0.455381 -0.047788 -0.001002 0.002797 4 C 0.459781 -0.051252 -0.047788 5.362092 0.405745 0.454241 5 H -0.034061 0.001619 -0.001002 0.405745 0.443344 -0.034943 6 C -0.106911 0.001474 0.002797 0.454241 -0.034943 5.351627 7 H 0.002793 0.000026 -0.000051 -0.047726 -0.000950 0.390234 8 H 0.001571 0.001490 0.000021 -0.050210 0.001602 0.399717 9 C -0.022094 0.000720 0.000175 -0.070667 0.000079 0.046118 10 H 0.000720 0.000018 -0.000007 -0.005910 0.000510 -0.014343 11 H 0.000175 -0.000007 0.000000 0.000456 -0.000004 -0.007647 12 C -0.070667 -0.005910 0.000456 -0.096294 0.000810 -0.049261 13 H 0.000079 0.000510 -0.000004 0.000810 0.000004 0.000212 14 C 0.046118 -0.014343 -0.007647 -0.049261 0.000212 -0.011307 15 H -0.005534 -0.000197 -0.000900 0.000829 -0.000003 0.000025 16 H -0.012973 0.000862 -0.000631 -0.003419 0.000572 0.000360 7 8 9 10 11 12 1 C 0.002793 0.001571 -0.022094 0.000720 0.000175 -0.070667 2 H 0.000026 0.001490 0.000720 0.000018 -0.000007 -0.005910 3 H -0.000051 0.000021 0.000175 -0.000007 0.000000 0.000456 4 C -0.047726 -0.050210 -0.070667 -0.005910 0.000456 -0.096294 5 H -0.000950 0.001602 0.000079 0.000510 -0.000004 0.000810 6 C 0.390234 0.399717 0.046118 -0.014343 -0.007647 -0.049261 7 H 0.453411 -0.018377 -0.005534 -0.000197 -0.000900 0.000829 8 H -0.018377 0.451130 -0.012973 0.000862 -0.000631 -0.003419 9 C -0.005534 -0.012973 5.381689 0.402793 0.392336 0.459781 10 H -0.000197 0.000862 0.402793 0.456820 -0.018118 -0.051252 11 H -0.000900 -0.000631 0.392336 -0.018118 0.455381 -0.047788 12 C 0.000829 -0.003419 0.459781 -0.051252 -0.047788 5.362092 13 H -0.000003 0.000572 -0.034061 0.001619 -0.001002 0.405745 14 C 0.000025 0.000360 -0.106911 0.001474 0.002797 0.454241 15 H 0.000000 -0.000001 0.002793 0.000026 -0.000051 -0.047726 16 H -0.000001 0.000013 0.001571 0.001490 0.000021 -0.050210 13 14 15 16 1 C 0.000079 0.046118 -0.005534 -0.012973 2 H 0.000510 -0.014343 -0.000197 0.000862 3 H -0.000004 -0.007647 -0.000900 -0.000631 4 C 0.000810 -0.049261 0.000829 -0.003419 5 H 0.000004 0.000212 -0.000003 0.000572 6 C 0.000212 -0.011307 0.000025 0.000360 7 H -0.000003 0.000025 0.000000 -0.000001 8 H 0.000572 0.000360 -0.000001 0.000013 9 C -0.034061 -0.106911 0.002793 0.001571 10 H 0.001619 0.001474 0.000026 0.001490 11 H -0.001002 0.002797 -0.000051 0.000021 12 C 0.405745 0.454241 -0.047726 -0.050210 13 H 0.443344 -0.034943 -0.000950 0.001602 14 C -0.034943 5.351627 0.390234 0.399717 15 H -0.000950 0.390234 0.453411 -0.018377 16 H 0.001602 0.399717 -0.018377 0.451130 Mulliken charges: 1 1 C -0.435815 2 H 0.223496 3 H 0.224982 4 C -0.261426 5 H 0.216465 6 C -0.422392 7 H 0.226420 8 H 0.228272 9 C -0.435815 10 H 0.223496 11 H 0.224982 12 C -0.261426 13 H 0.216465 14 C -0.422392 15 H 0.226420 16 H 0.228272 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012662 4 C -0.044961 6 C 0.032299 9 C 0.012662 12 C -0.044961 14 C 0.032299 APT charges: 1 1 C -0.829333 2 H 0.333631 3 H 0.488145 4 C -0.498262 5 H 0.470485 6 C -0.816695 7 H 0.513192 8 H 0.338836 9 C -0.829333 10 H 0.333631 11 H 0.488145 12 C -0.498262 13 H 0.470485 14 C -0.816695 15 H 0.513192 16 H 0.338836 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.007556 4 C -0.027777 6 C 0.035334 9 C -0.007556 12 C -0.027777 14 C 0.035334 Electronic spatial extent (au): = 563.6425 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0089 YY= -35.7091 ZZ= -46.8405 XY= 0.3173 XZ= -2.4260 YZ= 1.8728 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5106 YY= 3.8104 ZZ= -7.3210 XY= 0.3173 XZ= -2.4260 YZ= 1.8728 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7926 YYYY= -313.3481 ZZZZ= -386.2772 XXXY= 2.2009 XXXZ= -6.7169 YYYX= 5.1125 YYYZ= 14.1425 ZZZX= -13.2650 ZZZY= 17.0972 XXYY= -71.5975 XXZZ= -72.7485 YYZZ= -116.3517 XXYZ= 2.9419 YYXZ= -6.2374 ZZXY= 0.4471 N-N= 2.317043229412D+02 E-N=-1.001594319462D+03 KE= 2.311390092953D+02 Symmetry AG KE= 1.141429573387D+02 Symmetry AU KE= 1.169960519566D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 50.544 -1.366 79.186 2.035 0.248 63.996 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.039643722 -0.018281423 -0.026749226 2 1 0.002959754 0.001401791 0.015608695 3 1 0.006758014 0.001221473 0.012072816 4 6 0.051085315 -0.009122607 0.061582438 5 1 -0.002483713 -0.000208629 -0.000107823 6 6 -0.039335645 0.037512892 -0.021576369 7 1 0.005531946 -0.005001433 0.006327904 8 1 0.003281296 -0.006832731 0.013010445 9 6 0.039643722 0.018281423 0.026749226 10 1 -0.002959754 -0.001401791 -0.015608695 11 1 -0.006758014 -0.001221473 -0.012072816 12 6 -0.051085315 0.009122607 -0.061582438 13 1 0.002483713 0.000208629 0.000107823 14 6 0.039335645 -0.037512892 0.021576369 15 1 -0.005531946 0.005001433 -0.006327904 16 1 -0.003281296 0.006832731 -0.013010445 ------------------------------------------------------------------- Cartesian Forces: Max 0.061582438 RMS 0.023543058 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026724227 RMS 0.009984849 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 --- -0.07060 0.00990 0.00997 0.01468 0.01558 Eigenvalues --- 0.01754 0.02849 0.03414 0.03758 0.04053 Eigenvalues --- 0.04256 0.04379 0.05738 0.05940 0.05995 Eigenvalues --- 0.06123 0.06367 0.06912 0.07022 0.07719 Eigenvalues --- 0.07971 0.08144 0.12316 0.13268 0.13924 Eigenvalues --- 0.14325 0.16000 0.19046 0.31259 0.40337 Eigenvalues --- 0.40415 0.40600 0.40704 0.40808 0.40819 Eigenvalues --- 0.40845 0.40869 0.41028 0.41032 0.43353 Eigenvalues --- 0.45200 0.50701 Eigenvectors required to have negative eigenvalues: R4 R9 D36 D4 R12 1 0.53405 -0.53405 -0.17298 -0.17298 0.15649 R3 D35 D3 R14 R6 1 -0.15649 -0.15479 -0.15479 -0.15242 0.15242 RFO step: Lambda0=0.000000000D+00 Lambda=-4.85455724D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06777210 RMS(Int)= 0.00319685 Iteration 2 RMS(Cart)= 0.00263913 RMS(Int)= 0.00258377 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00258377 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00258377 ClnCor: largest displacement from symmetrization is 7.73D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.00125 0.00000 0.00080 0.00080 2.02281 R2 2.02201 0.00147 0.00000 0.00386 0.00386 2.02587 R3 2.64826 -0.02672 0.00000 -0.04818 -0.04818 2.60009 R4 4.15740 0.02622 0.00000 0.02807 0.02807 4.18546 R5 2.02201 0.00237 0.00000 0.00713 0.00713 2.02914 R6 2.64826 -0.02262 0.00000 -0.04357 -0.04357 2.60469 R7 2.02201 0.00149 0.00000 0.00378 0.00378 2.02579 R8 2.02201 -0.00074 0.00000 0.00057 0.00057 2.02257 R9 4.15740 0.02622 0.00000 0.02807 0.02807 4.18546 R10 2.02201 -0.00125 0.00000 0.00080 0.00080 2.02281 R11 2.02201 0.00147 0.00000 0.00386 0.00386 2.02587 R12 2.64826 -0.02672 0.00000 -0.04818 -0.04818 2.60009 R13 2.02201 0.00237 0.00000 0.00713 0.00713 2.02914 R14 2.64826 -0.02262 0.00000 -0.04357 -0.04357 2.60469 R15 2.02201 0.00149 0.00000 0.00378 0.00378 2.02579 R16 2.02201 -0.00074 0.00000 0.00057 0.00057 2.02257 A1 2.09440 -0.00298 0.00000 -0.02457 -0.03119 2.06321 A2 2.09440 0.00068 0.00000 0.00207 -0.00264 2.09175 A3 1.56894 -0.00161 0.00000 0.02502 0.02537 1.59432 A4 2.09440 0.00230 0.00000 0.02250 0.01566 2.11005 A5 1.51921 0.01547 0.00000 0.11435 0.11286 1.63207 A6 1.62424 0.00205 0.00000 0.03970 0.03841 1.66265 A7 2.09440 -0.00052 0.00000 -0.00532 -0.00547 2.08892 A8 2.09440 0.00149 0.00000 0.01616 0.01077 2.10517 A9 2.09440 -0.00096 0.00000 -0.01084 -0.01090 2.08350 A10 2.09440 0.00221 0.00000 0.01972 0.01293 2.10733 A11 2.09440 0.00072 0.00000 0.00471 -0.00251 2.09188 A12 1.51921 0.01698 0.00000 0.10940 0.10847 1.62768 A13 2.09440 -0.00293 0.00000 -0.02443 -0.02823 2.06616 A14 1.62424 0.00222 0.00000 0.04329 0.04183 1.66607 A15 1.56895 -0.00174 0.00000 0.02561 0.02519 1.59413 A16 1.56894 -0.00161 0.00000 0.02502 0.02537 1.59432 A17 1.51921 0.01547 0.00000 0.11435 0.11286 1.63207 A18 1.62424 0.00205 0.00000 0.03970 0.03841 1.66265 A19 2.09440 -0.00298 0.00000 -0.02457 -0.03119 2.06321 A20 2.09440 0.00068 0.00000 0.00207 -0.00264 2.09175 A21 2.09440 0.00230 0.00000 0.02250 0.01566 2.11005 A22 2.09440 -0.00052 0.00000 -0.00532 -0.00547 2.08892 A23 2.09440 0.00149 0.00000 0.01616 0.01077 2.10517 A24 2.09440 -0.00096 0.00000 -0.01084 -0.01090 2.08350 A25 1.51921 0.01698 0.00000 0.10940 0.10847 1.62768 A26 1.62424 0.00222 0.00000 0.04329 0.04183 1.66607 A27 1.56895 -0.00174 0.00000 0.02561 0.02519 1.59413 A28 2.09440 0.00221 0.00000 0.01972 0.01293 2.10733 A29 2.09440 0.00072 0.00000 0.00471 -0.00251 2.09188 A30 2.09440 -0.00293 0.00000 -0.02443 -0.02823 2.06616 D1 -3.14159 -0.00757 0.00000 -0.08781 -0.08713 3.05446 D2 0.00000 -0.02022 0.00000 -0.20193 -0.20133 -0.20133 D3 0.00000 0.01094 0.00000 0.12009 0.12017 0.12017 D4 -3.14159 -0.00171 0.00000 0.00596 0.00597 -3.13562 D5 -1.54205 -0.00820 0.00000 -0.03572 -0.03571 -1.57775 D6 1.59955 -0.02085 0.00000 -0.14985 -0.14990 1.44964 D7 1.04632 0.00261 0.00000 0.02328 0.02370 1.07001 D8 -1.04649 -0.00009 0.00000 0.00127 -0.00087 -1.04735 D9 3.14159 0.00290 0.00000 0.02294 0.02292 -3.11867 D10 3.14159 -0.00077 0.00000 -0.00651 -0.00557 3.13602 D11 1.04879 -0.00347 0.00000 -0.02853 -0.03014 1.01865 D12 -1.04632 -0.00048 0.00000 -0.00686 -0.00635 -1.05266 D13 -1.04879 0.00197 0.00000 0.01855 0.02196 -1.02683 D14 3.14159 -0.00073 0.00000 -0.00347 -0.00261 3.13898 D15 1.04649 0.00226 0.00000 0.01821 0.02118 1.06767 D16 3.14159 -0.00017 0.00000 -0.00403 -0.00431 3.13728 D17 0.00000 0.01988 0.00000 0.20100 0.20060 0.20060 D18 -1.53884 0.01210 0.00000 0.10833 0.10897 -1.42987 D19 0.00000 -0.01282 0.00000 -0.11815 -0.11816 -0.11816 D20 3.14159 0.00723 0.00000 0.08688 0.08675 -3.05484 D21 1.60275 -0.00055 0.00000 -0.00579 -0.00488 1.59788 D22 -1.04632 -0.00261 0.00000 -0.02328 -0.02370 -1.07001 D23 -3.14159 0.00077 0.00000 0.00651 0.00557 -3.13602 D24 1.04879 -0.00197 0.00000 -0.01855 -0.02196 1.02683 D25 1.04649 0.00009 0.00000 -0.00127 0.00087 1.04735 D26 -1.04879 0.00347 0.00000 0.02853 0.03014 -1.01865 D27 3.14159 0.00073 0.00000 0.00347 0.00261 -3.13898 D28 -3.14159 -0.00290 0.00000 -0.02294 -0.02292 3.11867 D29 1.04632 0.00048 0.00000 0.00686 0.00635 1.05266 D30 -1.04649 -0.00226 0.00000 -0.01821 -0.02118 -1.06767 D31 1.54205 0.00820 0.00000 0.03572 0.03571 1.57775 D32 -1.59955 0.02085 0.00000 0.14985 0.14990 -1.44964 D33 3.14159 0.00757 0.00000 0.08781 0.08713 -3.05446 D34 0.00000 0.02022 0.00000 0.20193 0.20133 0.20133 D35 0.00000 -0.01094 0.00000 -0.12009 -0.12017 -0.12017 D36 3.14159 0.00171 0.00000 -0.00596 -0.00597 3.13562 D37 1.53884 -0.01210 0.00000 -0.10833 -0.10897 1.42987 D38 -3.14159 0.00017 0.00000 0.00403 0.00431 -3.13728 D39 0.00000 -0.01988 0.00000 -0.20100 -0.20060 -0.20060 D40 -1.60275 0.00055 0.00000 0.00579 0.00488 -1.59788 D41 0.00000 0.01282 0.00000 0.11815 0.11816 0.11816 D42 -3.14159 -0.00723 0.00000 -0.08688 -0.08675 3.05484 Item Value Threshold Converged? Maximum Force 0.026724 0.000450 NO RMS Force 0.009985 0.000300 NO Maximum Displacement 0.216631 0.001800 NO RMS Displacement 0.067696 0.001200 NO Predicted change in Energy=-3.394590D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.016220 -0.107497 0.037427 2 1 0 0.027332 -0.041652 -0.191641 3 1 0 -1.500865 0.756906 0.446335 4 6 0 -1.642315 -1.332692 0.033038 5 1 0 -2.668328 -1.406691 0.340956 6 6 0 -1.011050 -2.441753 -0.487843 7 1 0 -1.495450 -3.398072 -0.488708 8 1 0 0.032268 -2.399691 -0.722920 9 6 0 -1.554520 -1.928405 -2.572714 10 1 0 -2.598072 -1.994249 -2.343646 11 1 0 -1.069875 -2.792808 -2.981622 12 6 0 -0.928425 -0.703209 -2.568325 13 1 0 0.097588 -0.629211 -2.876243 14 6 0 -1.559690 0.405852 -2.047443 15 1 0 -1.075290 1.362171 -2.046579 16 1 0 -2.603008 0.363790 -1.812367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070424 0.000000 3 H 1.072045 1.838503 0.000000 4 C 1.375906 2.122494 2.134770 0.000000 5 H 2.123557 3.068154 2.460737 1.073775 0.000000 6 C 2.392632 2.631816 3.368090 1.378343 2.122459 7 H 3.366655 3.697657 4.258894 2.135318 2.455521 8 H 2.632795 2.417153 3.698886 2.124661 3.067751 9 C 3.227740 3.425142 4.040845 2.674420 3.162629 10 H 3.425142 3.916185 4.068994 2.645705 2.749045 11 H 4.040845 4.068994 4.953495 3.398205 3.939022 12 C 2.674420 2.645705 3.398205 2.770013 3.462089 13 H 3.162629 2.749045 3.939022 3.462089 4.313366 14 C 2.214852 2.482519 2.519054 2.712520 3.196692 15 H 2.550783 2.574353 2.600400 3.450885 3.988068 16 H 2.482286 3.116059 2.543815 2.684492 2.788488 6 7 8 9 10 6 C 0.000000 7 H 1.072003 0.000000 8 H 1.070301 1.839984 0.000000 9 C 2.214852 2.550783 2.482286 0.000000 10 H 2.482519 2.574353 3.116059 1.070424 0.000000 11 H 2.519054 2.600400 2.543815 1.072045 1.838503 12 C 2.712520 3.450885 2.684492 1.375906 2.122494 13 H 3.196692 3.988068 2.788488 2.123557 3.068154 14 C 3.292751 4.111401 3.487085 2.392632 2.631816 15 H 4.111401 5.026271 4.138884 3.366655 3.697657 16 H 3.487085 4.138884 3.970944 2.632795 2.417153 11 12 13 14 15 11 H 0.000000 12 C 2.134770 0.000000 13 H 2.460737 1.073775 0.000000 14 C 3.368090 1.378343 2.122459 0.000000 15 H 4.258894 2.135318 2.455521 1.072003 0.000000 16 H 3.698886 2.124661 3.067751 1.070301 1.839984 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269150 0.910454 1.305070 2 1 0 1.312702 0.976298 1.076003 3 1 0 -0.215495 1.774857 1.713979 4 6 0 -0.356945 -0.314741 1.300681 5 1 0 -1.382958 -0.388740 1.608599 6 6 0 0.274320 -1.423802 0.779800 7 1 0 -0.210080 -2.380121 0.778936 8 1 0 1.317638 -1.381740 0.544723 9 6 0 -0.269150 -0.910454 -1.305070 10 1 0 -1.312702 -0.976298 -1.076003 11 1 0 0.215495 -1.774857 -1.713979 12 6 0 0.356945 0.314741 -1.300681 13 1 0 1.382958 0.388740 -1.608599 14 6 0 -0.274320 1.423802 -0.779800 15 1 0 0.210080 2.380121 -0.778936 16 1 0 -1.317638 1.381740 -0.544723 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5822404 3.8563737 2.4515119 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6243061605 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.91D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\day two\TS_optFreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001876 0.000904 0.000306 Ang= 0.24 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.601437371 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018168978 0.004463629 -0.021805568 2 1 0.001904305 0.001510503 0.008900867 3 1 0.003955465 0.000135221 0.005435663 4 6 0.017713968 -0.008424850 0.032753430 5 1 -0.000637353 0.000321181 -0.000333244 6 6 -0.019048250 0.011056771 -0.021847644 7 1 0.003720276 -0.002326773 0.003409843 8 1 0.002046146 -0.005153945 0.007275478 9 6 0.018168978 -0.004463629 0.021805568 10 1 -0.001904305 -0.001510503 -0.008900867 11 1 -0.003955465 -0.000135221 -0.005435663 12 6 -0.017713968 0.008424850 -0.032753430 13 1 0.000637353 -0.000321181 0.000333244 14 6 0.019048250 -0.011056771 0.021847644 15 1 -0.003720276 0.002326773 -0.003409843 16 1 -0.002046146 0.005153945 -0.007275478 ------------------------------------------------------------------- Cartesian Forces: Max 0.032753430 RMS 0.012060618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010371265 RMS 0.003680282 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 --- -0.07041 0.00989 0.01306 0.01467 0.01551 Eigenvalues --- 0.01889 0.02838 0.03401 0.03747 0.04026 Eigenvalues --- 0.04235 0.04372 0.05717 0.05886 0.05981 Eigenvalues --- 0.06098 0.06335 0.06884 0.06989 0.07686 Eigenvalues --- 0.07920 0.08112 0.11450 0.13144 0.13817 Eigenvalues --- 0.14221 0.15581 0.18947 0.31213 0.40331 Eigenvalues --- 0.40415 0.40599 0.40704 0.40807 0.40818 Eigenvalues --- 0.40843 0.40868 0.41028 0.41032 0.43308 Eigenvalues --- 0.45198 0.50828 Eigenvectors required to have negative eigenvalues: R9 R4 D36 D4 R14 1 -0.53742 0.53742 -0.17084 -0.17084 -0.15772 R6 R12 R3 D35 D3 1 0.15772 0.15700 -0.15700 -0.15194 -0.15194 RFO step: Lambda0=0.000000000D+00 Lambda=-1.90533682D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03939284 RMS(Int)= 0.00379915 Iteration 2 RMS(Cart)= 0.00283361 RMS(Int)= 0.00260596 Iteration 3 RMS(Cart)= 0.00000735 RMS(Int)= 0.00260595 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00260595 ClnCor: largest displacement from symmetrization is 4.32D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02281 0.00004 0.00000 0.00153 0.00153 2.02434 R2 2.02587 0.00039 0.00000 0.00206 0.00206 2.02793 R3 2.60009 0.00103 0.00000 0.01225 0.01225 2.61234 R4 4.18546 0.00526 0.00000 -0.12846 -0.12846 4.05701 R5 2.02914 0.00049 0.00000 0.00145 0.00145 2.03059 R6 2.60469 0.00045 0.00000 0.00831 0.00831 2.61300 R7 2.02579 0.00039 0.00000 0.00199 0.00199 2.02779 R8 2.02257 0.00019 0.00000 0.00160 0.00160 2.02417 R9 4.18546 0.00526 0.00000 -0.12846 -0.12846 4.05701 R10 2.02281 0.00004 0.00000 0.00153 0.00153 2.02434 R11 2.02587 0.00039 0.00000 0.00206 0.00206 2.02793 R12 2.60009 0.00103 0.00000 0.01225 0.01225 2.61234 R13 2.02914 0.00049 0.00000 0.00145 0.00145 2.03059 R14 2.60469 0.00045 0.00000 0.00831 0.00831 2.61300 R15 2.02579 0.00039 0.00000 0.00199 0.00199 2.02779 R16 2.02257 0.00019 0.00000 0.00160 0.00160 2.02417 A1 2.06321 -0.00219 0.00000 -0.02664 -0.03303 2.03018 A2 2.09175 -0.00036 0.00000 -0.00693 -0.01287 2.07888 A3 1.59432 0.00032 0.00000 0.03982 0.04008 1.63440 A4 2.11005 0.00083 0.00000 -0.00411 -0.01077 2.09928 A5 1.63207 0.00604 0.00000 0.08966 0.08897 1.72103 A6 1.66265 0.00199 0.00000 0.05449 0.05456 1.71721 A7 2.08892 -0.00088 0.00000 -0.00352 -0.00354 2.08538 A8 2.10517 0.00086 0.00000 -0.00608 -0.01178 2.09339 A9 2.08350 -0.00059 0.00000 -0.00168 -0.00171 2.08179 A10 2.10733 0.00085 0.00000 -0.00271 -0.00902 2.09831 A11 2.09188 -0.00050 0.00000 -0.00670 -0.01386 2.07802 A12 1.62768 0.00642 0.00000 0.08771 0.08760 1.71528 A13 2.06616 -0.00214 0.00000 -0.02695 -0.03163 2.03453 A14 1.66607 0.00202 0.00000 0.05305 0.05236 1.71843 A15 1.59413 0.00030 0.00000 0.03844 0.03871 1.63285 A16 1.59432 0.00032 0.00000 0.03982 0.04008 1.63440 A17 1.63207 0.00604 0.00000 0.08966 0.08897 1.72103 A18 1.66265 0.00199 0.00000 0.05449 0.05456 1.71721 A19 2.06321 -0.00219 0.00000 -0.02664 -0.03303 2.03018 A20 2.09175 -0.00036 0.00000 -0.00693 -0.01287 2.07888 A21 2.11005 0.00083 0.00000 -0.00411 -0.01077 2.09928 A22 2.08892 -0.00088 0.00000 -0.00352 -0.00354 2.08538 A23 2.10517 0.00086 0.00000 -0.00608 -0.01178 2.09339 A24 2.08350 -0.00059 0.00000 -0.00168 -0.00171 2.08179 A25 1.62768 0.00642 0.00000 0.08771 0.08760 1.71528 A26 1.66607 0.00202 0.00000 0.05305 0.05236 1.71843 A27 1.59413 0.00030 0.00000 0.03844 0.03871 1.63285 A28 2.10733 0.00085 0.00000 -0.00271 -0.00902 2.09831 A29 2.09188 -0.00050 0.00000 -0.00670 -0.01386 2.07802 A30 2.06616 -0.00214 0.00000 -0.02695 -0.03163 2.03453 D1 3.05446 -0.00417 0.00000 -0.09734 -0.09634 2.95812 D2 -0.20133 -0.01037 0.00000 -0.21208 -0.21064 -0.41197 D3 0.12017 0.00579 0.00000 0.11811 0.11701 0.23719 D4 -3.13562 -0.00042 0.00000 0.00338 0.00272 -3.13290 D5 -1.57775 -0.00268 0.00000 -0.02029 -0.02023 -1.59798 D6 1.44964 -0.00889 0.00000 -0.13503 -0.13452 1.31512 D7 1.07001 0.00187 0.00000 0.01517 0.01621 1.08622 D8 -1.04735 -0.00019 0.00000 -0.00155 -0.00281 -1.05017 D9 -3.11867 0.00177 0.00000 0.01674 0.01709 -3.10158 D10 3.13602 0.00005 0.00000 -0.00292 -0.00213 3.13389 D11 1.01865 -0.00201 0.00000 -0.01964 -0.02116 0.99749 D12 -1.05266 -0.00004 0.00000 -0.00135 -0.00125 -1.05392 D13 -1.02683 0.00203 0.00000 0.01297 0.01617 -1.01067 D14 3.13898 -0.00003 0.00000 -0.00375 -0.00285 3.13613 D15 1.06767 0.00193 0.00000 0.01454 0.01705 1.08472 D16 3.13728 -0.00007 0.00000 0.00080 0.00136 3.13864 D17 0.20060 0.01036 0.00000 0.21063 0.20930 0.40990 D18 -1.42987 0.00634 0.00000 0.11605 0.11583 -1.31404 D19 -0.11816 -0.00628 0.00000 -0.11370 -0.11282 -0.23098 D20 -3.05484 0.00415 0.00000 0.09613 0.09512 -2.95972 D21 1.59788 0.00013 0.00000 0.00155 0.00165 1.59953 D22 -1.07001 -0.00187 0.00000 -0.01517 -0.01621 -1.08622 D23 -3.13602 -0.00005 0.00000 0.00292 0.00213 -3.13389 D24 1.02683 -0.00203 0.00000 -0.01297 -0.01617 1.01067 D25 1.04735 0.00019 0.00000 0.00155 0.00281 1.05017 D26 -1.01865 0.00201 0.00000 0.01964 0.02116 -0.99749 D27 -3.13898 0.00003 0.00000 0.00375 0.00285 -3.13613 D28 3.11867 -0.00177 0.00000 -0.01674 -0.01709 3.10158 D29 1.05266 0.00004 0.00000 0.00135 0.00125 1.05392 D30 -1.06767 -0.00193 0.00000 -0.01454 -0.01705 -1.08472 D31 1.57775 0.00268 0.00000 0.02029 0.02023 1.59798 D32 -1.44964 0.00889 0.00000 0.13503 0.13452 -1.31512 D33 -3.05446 0.00417 0.00000 0.09734 0.09634 -2.95812 D34 0.20133 0.01037 0.00000 0.21208 0.21064 0.41197 D35 -0.12017 -0.00579 0.00000 -0.11811 -0.11701 -0.23719 D36 3.13562 0.00042 0.00000 -0.00338 -0.00272 3.13290 D37 1.42987 -0.00634 0.00000 -0.11605 -0.11583 1.31404 D38 -3.13728 0.00007 0.00000 -0.00080 -0.00136 -3.13864 D39 -0.20060 -0.01036 0.00000 -0.21063 -0.20930 -0.40990 D40 -1.59788 -0.00013 0.00000 -0.00155 -0.00165 -1.59953 D41 0.11816 0.00628 0.00000 0.11370 0.11282 0.23098 D42 3.05484 -0.00415 0.00000 -0.09613 -0.09512 2.95972 Item Value Threshold Converged? Maximum Force 0.010371 0.000450 NO RMS Force 0.003680 0.000300 NO Maximum Displacement 0.149584 0.001800 NO RMS Displacement 0.039657 0.001200 NO Predicted change in Energy=-1.361769D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.042361 -0.089734 0.021401 2 1 0 0.013979 -0.027582 -0.145402 3 1 0 -1.499442 0.756270 0.497817 4 6 0 -1.640822 -1.334144 0.086923 5 1 0 -2.659251 -1.414323 0.420112 6 6 0 -1.040537 -2.421521 -0.520729 7 1 0 -1.499747 -3.390048 -0.470384 8 1 0 0.015489 -2.400649 -0.698854 9 6 0 -1.528379 -1.946167 -2.556688 10 1 0 -2.584719 -2.008319 -2.389885 11 1 0 -1.071298 -2.792172 -3.033104 12 6 0 -0.929918 -0.701757 -2.622210 13 1 0 0.088511 -0.621579 -2.955399 14 6 0 -1.530203 0.385620 -2.014558 15 1 0 -1.070993 1.354147 -2.064903 16 1 0 -2.586229 0.364748 -1.836433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071234 0.000000 3 H 1.073135 1.821702 0.000000 4 C 1.382391 2.121190 2.135101 0.000000 5 H 2.127871 3.064150 2.462249 1.074542 0.000000 6 C 2.393979 2.642691 3.368440 1.382741 2.125998 7 H 3.367955 3.701777 4.257859 2.134768 2.457829 8 H 2.641617 2.436751 3.700429 2.120906 3.062541 9 C 3.213890 3.445886 4.078480 2.715860 3.228477 10 H 3.445886 3.964121 4.142415 2.734965 2.873060 11 H 4.078480 4.142415 5.024157 3.490669 4.042866 12 C 2.715860 2.734965 3.490669 2.871359 3.571284 13 H 3.228477 2.873060 4.042866 3.571284 4.424106 14 C 2.146876 2.459467 2.539755 2.717728 3.231433 15 H 2.537376 2.602081 2.666188 3.490268 4.045032 16 H 2.457972 3.126434 2.604442 2.734836 2.874443 6 7 8 9 10 6 C 0.000000 7 H 1.073058 0.000000 8 H 1.071146 1.824020 0.000000 9 C 2.146876 2.537376 2.457972 0.000000 10 H 2.459467 2.602081 3.126434 1.071234 0.000000 11 H 2.539755 2.666188 2.604442 1.073135 1.821702 12 C 2.717728 3.490268 2.734836 1.382391 2.121190 13 H 3.231433 4.045032 2.874443 2.127871 3.064150 14 C 3.217349 4.079346 3.447250 2.393979 2.642691 15 H 4.079346 5.023316 4.140655 3.367955 3.701777 16 H 3.447250 4.140655 3.963640 2.641617 2.436751 11 12 13 14 15 11 H 0.000000 12 C 2.135101 0.000000 13 H 2.462249 1.074542 0.000000 14 C 3.368440 1.382741 2.125998 0.000000 15 H 4.257859 2.134768 2.457829 1.073058 0.000000 16 H 3.700429 2.120906 3.062541 1.071146 1.824020 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.243009 0.928216 1.289044 2 1 0 1.299349 0.990368 1.122242 3 1 0 -0.214072 1.774221 1.765460 4 6 0 -0.355452 -0.316193 1.354567 5 1 0 -1.373881 -0.396372 1.687756 6 6 0 0.244833 -1.403570 0.746914 7 1 0 -0.214377 -2.372097 0.797260 8 1 0 1.300859 -1.382698 0.568790 9 6 0 -0.243009 -0.928216 -1.289044 10 1 0 -1.299349 -0.990368 -1.122242 11 1 0 0.214072 -1.774221 -1.765460 12 6 0 0.355452 0.316193 -1.354567 13 1 0 1.373881 0.396372 -1.687756 14 6 0 -0.244833 1.403570 -0.746914 15 1 0 0.214377 2.372097 -0.797260 16 1 0 -1.300859 1.382698 -0.568790 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6064919 3.8386441 2.4296707 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2396552278 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.19D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\day two\TS_optFreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000888 0.001444 0.000426 Ang= 0.20 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614910754 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009861203 0.000896829 -0.011358798 2 1 0.001077684 0.001453197 0.003749588 3 1 0.001302385 0.000863882 0.001165287 4 6 0.010815741 -0.002887575 0.010295711 5 1 -0.000222639 0.000338267 -0.000324665 6 6 -0.010188320 0.005072502 -0.011026223 7 1 0.001670979 -0.001445678 0.000839016 8 1 0.001113304 -0.003339869 0.002812354 9 6 0.009861203 -0.000896829 0.011358798 10 1 -0.001077684 -0.001453197 -0.003749588 11 1 -0.001302385 -0.000863882 -0.001165287 12 6 -0.010815741 0.002887575 -0.010295711 13 1 0.000222639 -0.000338267 0.000324665 14 6 0.010188320 -0.005072502 0.011026223 15 1 -0.001670979 0.001445678 -0.000839016 16 1 -0.001113304 0.003339869 -0.002812354 ------------------------------------------------------------------- Cartesian Forces: Max 0.011358798 RMS 0.005615424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003979821 RMS 0.001446033 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06984 0.00989 0.01451 0.01464 0.01566 Eigenvalues --- 0.01860 0.02802 0.03363 0.03712 0.03947 Eigenvalues --- 0.04166 0.04366 0.05643 0.05803 0.05943 Eigenvalues --- 0.06067 0.06259 0.06811 0.06895 0.07601 Eigenvalues --- 0.07804 0.08005 0.11182 0.12975 0.13490 Eigenvalues --- 0.13941 0.15633 0.18604 0.31086 0.40311 Eigenvalues --- 0.40414 0.40599 0.40703 0.40807 0.40815 Eigenvalues --- 0.40840 0.40866 0.41031 0.41032 0.43210 Eigenvalues --- 0.45182 0.50822 Eigenvectors required to have negative eigenvalues: R4 R9 D36 D4 R14 1 0.54192 -0.54192 -0.16666 -0.16666 -0.16104 R6 R3 R12 D35 D3 1 0.16104 -0.15758 0.15758 -0.14676 -0.14676 RFO step: Lambda0=0.000000000D+00 Lambda=-6.03148704D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02379957 RMS(Int)= 0.00129048 Iteration 2 RMS(Cart)= 0.00107470 RMS(Int)= 0.00098946 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00098946 ClnCor: largest displacement from symmetrization is 4.78D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02434 0.00056 0.00000 0.00359 0.00359 2.02793 R2 2.02793 0.00064 0.00000 0.00335 0.00335 2.03128 R3 2.61234 0.00037 0.00000 0.00551 0.00551 2.61785 R4 4.05701 -0.00242 0.00000 -0.15144 -0.15144 3.90557 R5 2.03059 0.00009 0.00000 0.00122 0.00122 2.03181 R6 2.61300 0.00026 0.00000 0.00443 0.00443 2.61744 R7 2.02779 0.00063 0.00000 0.00336 0.00336 2.03114 R8 2.02417 0.00056 0.00000 0.00366 0.00366 2.02783 R9 4.05701 -0.00242 0.00000 -0.15144 -0.15144 3.90557 R10 2.02434 0.00056 0.00000 0.00359 0.00359 2.02793 R11 2.02793 0.00064 0.00000 0.00335 0.00335 2.03128 R12 2.61234 0.00037 0.00000 0.00551 0.00551 2.61785 R13 2.03059 0.00009 0.00000 0.00122 0.00122 2.03181 R14 2.61300 0.00026 0.00000 0.00443 0.00443 2.61744 R15 2.02779 0.00063 0.00000 0.00336 0.00336 2.03114 R16 2.02417 0.00056 0.00000 0.00366 0.00366 2.02783 A1 2.03018 -0.00129 0.00000 -0.03150 -0.03335 1.99683 A2 2.07888 -0.00074 0.00000 -0.00490 -0.00742 2.07146 A3 1.63440 0.00064 0.00000 0.03203 0.03218 1.66658 A4 2.09928 0.00091 0.00000 -0.00789 -0.00966 2.08962 A5 1.72103 0.00086 0.00000 0.03467 0.03471 1.75574 A6 1.71721 0.00115 0.00000 0.04092 0.04041 1.75762 A7 2.08538 -0.00113 0.00000 -0.01280 -0.01300 2.07238 A8 2.09339 0.00131 0.00000 0.00447 0.00158 2.09497 A9 2.08179 -0.00064 0.00000 -0.00889 -0.00912 2.07267 A10 2.09831 0.00095 0.00000 -0.00650 -0.00860 2.08971 A11 2.07802 -0.00063 0.00000 -0.00420 -0.00712 2.07091 A12 1.71528 0.00123 0.00000 0.04998 0.04942 1.76470 A13 2.03453 -0.00152 0.00000 -0.03533 -0.03718 1.99735 A14 1.71843 0.00094 0.00000 0.03158 0.03157 1.75000 A15 1.63285 0.00074 0.00000 0.03190 0.03194 1.66479 A16 1.63440 0.00064 0.00000 0.03203 0.03218 1.66658 A17 1.72103 0.00086 0.00000 0.03467 0.03471 1.75574 A18 1.71721 0.00115 0.00000 0.04092 0.04041 1.75762 A19 2.03018 -0.00129 0.00000 -0.03150 -0.03335 1.99683 A20 2.07888 -0.00074 0.00000 -0.00490 -0.00742 2.07146 A21 2.09928 0.00091 0.00000 -0.00789 -0.00966 2.08962 A22 2.08538 -0.00113 0.00000 -0.01280 -0.01300 2.07238 A23 2.09339 0.00131 0.00000 0.00447 0.00158 2.09497 A24 2.08179 -0.00064 0.00000 -0.00889 -0.00912 2.07267 A25 1.71528 0.00123 0.00000 0.04998 0.04942 1.76470 A26 1.71843 0.00094 0.00000 0.03158 0.03157 1.75000 A27 1.63285 0.00074 0.00000 0.03190 0.03194 1.66479 A28 2.09831 0.00095 0.00000 -0.00650 -0.00860 2.08971 A29 2.07802 -0.00063 0.00000 -0.00420 -0.00712 2.07091 A30 2.03453 -0.00152 0.00000 -0.03533 -0.03718 1.99735 D1 2.95812 -0.00146 0.00000 -0.06040 -0.05992 2.89820 D2 -0.41197 -0.00384 0.00000 -0.14722 -0.14654 -0.55851 D3 0.23719 0.00185 0.00000 0.06540 0.06485 0.30204 D4 -3.13290 -0.00053 0.00000 -0.02143 -0.02177 3.12851 D5 -1.59798 -0.00021 0.00000 -0.00010 -0.00016 -1.59813 D6 1.31512 -0.00259 0.00000 -0.08693 -0.08678 1.22834 D7 1.08622 0.00156 0.00000 0.03689 0.03753 1.12375 D8 -1.05017 -0.00001 0.00000 0.02185 0.02171 -1.02846 D9 -3.10158 0.00125 0.00000 0.04690 0.04738 -3.05420 D10 3.13389 0.00049 0.00000 0.01640 0.01665 -3.13265 D11 0.99749 -0.00108 0.00000 0.00135 0.00083 0.99832 D12 -1.05392 0.00019 0.00000 0.02641 0.02650 -1.02742 D13 -1.01067 0.00200 0.00000 0.02875 0.02969 -0.98097 D14 3.13613 0.00042 0.00000 0.01370 0.01387 -3.13319 D15 1.08472 0.00169 0.00000 0.03876 0.03954 1.12426 D16 3.13864 0.00035 0.00000 0.01396 0.01441 -3.13013 D17 0.40990 0.00398 0.00000 0.14732 0.14673 0.55663 D18 -1.31404 0.00255 0.00000 0.08183 0.08185 -1.23219 D19 -0.23098 -0.00209 0.00000 -0.07321 -0.07273 -0.30371 D20 -2.95972 0.00154 0.00000 0.06016 0.05959 -2.90013 D21 1.59953 0.00011 0.00000 -0.00533 -0.00529 1.59423 D22 -1.08622 -0.00156 0.00000 -0.03689 -0.03753 -1.12375 D23 -3.13389 -0.00049 0.00000 -0.01640 -0.01665 3.13265 D24 1.01067 -0.00200 0.00000 -0.02875 -0.02969 0.98097 D25 1.05017 0.00001 0.00000 -0.02185 -0.02171 1.02846 D26 -0.99749 0.00108 0.00000 -0.00135 -0.00083 -0.99832 D27 -3.13613 -0.00042 0.00000 -0.01370 -0.01387 3.13319 D28 3.10158 -0.00125 0.00000 -0.04690 -0.04738 3.05420 D29 1.05392 -0.00019 0.00000 -0.02641 -0.02650 1.02742 D30 -1.08472 -0.00169 0.00000 -0.03876 -0.03954 -1.12426 D31 1.59798 0.00021 0.00000 0.00010 0.00016 1.59813 D32 -1.31512 0.00259 0.00000 0.08693 0.08678 -1.22834 D33 -2.95812 0.00146 0.00000 0.06040 0.05992 -2.89820 D34 0.41197 0.00384 0.00000 0.14722 0.14654 0.55851 D35 -0.23719 -0.00185 0.00000 -0.06540 -0.06485 -0.30204 D36 3.13290 0.00053 0.00000 0.02143 0.02177 -3.12851 D37 1.31404 -0.00255 0.00000 -0.08183 -0.08185 1.23219 D38 -3.13864 -0.00035 0.00000 -0.01396 -0.01441 3.13013 D39 -0.40990 -0.00398 0.00000 -0.14732 -0.14673 -0.55663 D40 -1.59953 -0.00011 0.00000 0.00533 0.00529 -1.59423 D41 0.23098 0.00209 0.00000 0.07321 0.07273 0.30371 D42 2.95972 -0.00154 0.00000 -0.06016 -0.05959 2.90013 Item Value Threshold Converged? Maximum Force 0.003980 0.000450 NO RMS Force 0.001446 0.000300 NO Maximum Displacement 0.073446 0.001800 NO RMS Displacement 0.023556 0.001200 NO Predicted change in Energy=-3.725718D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.059274 -0.076578 -0.010656 2 1 0 0.004460 0.000027 -0.129900 3 1 0 -1.510992 0.758236 0.493783 4 6 0 -1.627022 -1.335318 0.100317 5 1 0 -2.642884 -1.415842 0.443205 6 6 0 -1.059140 -2.412580 -0.559595 7 1 0 -1.509734 -3.385045 -0.478688 8 1 0 0.004403 -2.426487 -0.701693 9 6 0 -1.511466 -1.959323 -2.524631 10 1 0 -2.575200 -2.035928 -2.405387 11 1 0 -1.059748 -2.794137 -3.029070 12 6 0 -0.943718 -0.700584 -2.635604 13 1 0 0.072144 -0.620059 -2.978492 14 6 0 -1.511600 0.376678 -1.975692 15 1 0 -1.061006 1.349144 -2.056599 16 1 0 -2.575143 0.390585 -1.833594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073134 0.000000 3 H 1.074906 1.805673 0.000000 4 C 1.385308 2.120820 2.133364 0.000000 5 H 2.123073 3.056398 2.451602 1.075190 0.000000 6 C 2.399632 2.671432 3.371623 1.385087 2.123049 7 H 3.371635 3.724667 4.255876 2.133164 2.451872 8 H 2.670395 2.492973 3.723982 2.120240 3.056194 9 C 3.173212 3.445550 4.061520 2.700571 3.222348 10 H 3.445550 3.997199 4.164742 2.769196 2.916087 11 H 4.061520 4.164742 5.023292 3.499002 4.057426 12 C 2.700571 2.769196 3.499002 2.890511 3.588569 13 H 3.222348 2.916087 4.057426 3.588569 4.439894 14 C 2.066738 2.418109 2.498778 2.693337 3.216208 15 H 2.493706 2.582151 2.656334 3.489842 4.049260 16 H 2.416444 3.116001 2.585395 2.760016 2.907161 6 7 8 9 10 6 C 0.000000 7 H 1.074835 0.000000 8 H 1.073084 1.805873 0.000000 9 C 2.066738 2.493706 2.416444 0.000000 10 H 2.418109 2.582151 3.116001 1.073134 0.000000 11 H 2.498778 2.656334 2.585395 1.074906 1.805673 12 C 2.693337 3.489842 2.760016 1.385308 2.120820 13 H 3.216208 4.049260 2.907161 2.123073 3.056398 14 C 3.160697 4.048653 3.432065 2.399632 2.671432 15 H 4.048653 5.010360 4.150452 3.371635 3.724667 16 H 3.432065 4.150452 3.983861 2.670395 2.492973 11 12 13 14 15 11 H 0.000000 12 C 2.133364 0.000000 13 H 2.451602 1.075190 0.000000 14 C 3.371623 1.385087 2.123049 0.000000 15 H 4.255876 2.133164 2.451872 1.074835 0.000000 16 H 3.723982 2.120240 3.056194 1.073084 1.805873 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.226096 0.941372 1.256987 2 1 0 1.289830 1.017977 1.137744 3 1 0 -0.225622 1.776186 1.761427 4 6 0 -0.341652 -0.317367 1.367960 5 1 0 -1.357514 -0.397892 1.710848 6 6 0 0.226230 -1.394629 0.708048 7 1 0 -0.224364 -2.367095 0.788955 8 1 0 1.289773 -1.408536 0.565950 9 6 0 -0.226096 -0.941372 -1.256987 10 1 0 -1.289830 -1.017977 -1.137744 11 1 0 0.225622 -1.776186 -1.761427 12 6 0 0.341652 0.317367 -1.367960 13 1 0 1.357514 0.397892 -1.710848 14 6 0 -0.226230 1.394629 -0.708048 15 1 0 0.224364 2.367095 -0.788955 16 1 0 -1.289773 1.408536 -0.565950 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174649 3.9413777 2.4533610 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1940640347 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.60D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\day two\TS_optFreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000059 -0.000325 0.000021 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618768250 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001397676 0.001540581 -0.003700453 2 1 0.000433820 0.000716310 0.000821189 3 1 -0.000368194 0.000362131 -0.000300161 4 6 0.001885287 -0.000512381 0.002053955 5 1 -0.000191425 -0.000001240 -0.000017168 6 6 -0.001371868 -0.000702344 -0.003964195 7 1 -0.000256699 -0.000283807 -0.000154223 8 1 0.000468567 -0.001133091 0.000528284 9 6 0.001397676 -0.001540581 0.003700453 10 1 -0.000433820 -0.000716310 -0.000821189 11 1 0.000368194 -0.000362131 0.000300161 12 6 -0.001885287 0.000512381 -0.002053955 13 1 0.000191425 0.000001240 0.000017168 14 6 0.001371868 0.000702344 0.003964195 15 1 0.000256699 0.000283807 0.000154223 16 1 -0.000468567 0.001133091 -0.000528284 ------------------------------------------------------------------- Cartesian Forces: Max 0.003964195 RMS 0.001412269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002335766 RMS 0.000690617 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06929 0.00988 0.01317 0.01461 0.01554 Eigenvalues --- 0.01830 0.02766 0.03325 0.03678 0.03876 Eigenvalues --- 0.04101 0.04327 0.05562 0.05754 0.05908 Eigenvalues --- 0.06044 0.06204 0.06748 0.06803 0.07536 Eigenvalues --- 0.07716 0.07939 0.11111 0.12805 0.13123 Eigenvalues --- 0.13640 0.15471 0.18270 0.30973 0.40291 Eigenvalues --- 0.40413 0.40598 0.40703 0.40807 0.40814 Eigenvalues --- 0.40837 0.40864 0.41030 0.41031 0.43134 Eigenvalues --- 0.45164 0.50764 Eigenvectors required to have negative eigenvalues: R4 R9 D4 D36 R14 1 0.54484 -0.54484 -0.16351 -0.16351 -0.16292 R6 R3 R12 D35 D3 1 0.16292 -0.15854 0.15854 -0.14280 -0.14280 RFO step: Lambda0=0.000000000D+00 Lambda=-9.79142293D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01722979 RMS(Int)= 0.00025042 Iteration 2 RMS(Cart)= 0.00023668 RMS(Int)= 0.00012432 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012432 ClnCor: largest displacement from symmetrization is 1.54D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02793 0.00039 0.00000 0.00195 0.00195 2.02988 R2 2.03128 0.00030 0.00000 0.00187 0.00187 2.03315 R3 2.61785 0.00207 0.00000 0.00684 0.00684 2.62469 R4 3.90557 -0.00234 0.00000 -0.08177 -0.08177 3.82380 R5 2.03181 0.00018 0.00000 0.00115 0.00115 2.03296 R6 2.61744 0.00191 0.00000 0.00687 0.00687 2.62430 R7 2.03114 0.00035 0.00000 0.00208 0.00208 2.03323 R8 2.02783 0.00041 0.00000 0.00217 0.00217 2.03000 R9 3.90557 -0.00234 0.00000 -0.08177 -0.08177 3.82380 R10 2.02793 0.00039 0.00000 0.00195 0.00195 2.02988 R11 2.03128 0.00030 0.00000 0.00187 0.00187 2.03315 R12 2.61785 0.00207 0.00000 0.00684 0.00684 2.62469 R13 2.03181 0.00018 0.00000 0.00115 0.00115 2.03296 R14 2.61744 0.00191 0.00000 0.00687 0.00687 2.62430 R15 2.03114 0.00035 0.00000 0.00208 0.00208 2.03323 R16 2.02783 0.00041 0.00000 0.00217 0.00217 2.03000 A1 1.99683 -0.00023 0.00000 -0.01073 -0.01088 1.98596 A2 2.07146 -0.00028 0.00000 0.00314 0.00277 2.07423 A3 1.66658 0.00035 0.00000 0.01434 0.01426 1.68084 A4 2.08962 0.00040 0.00000 -0.01011 -0.01018 2.07944 A5 1.75574 -0.00066 0.00000 0.00242 0.00257 1.75831 A6 1.75762 0.00047 0.00000 0.01712 0.01695 1.77457 A7 2.07238 -0.00047 0.00000 -0.00893 -0.00898 2.06341 A8 2.09497 0.00073 0.00000 0.00733 0.00690 2.10188 A9 2.07267 -0.00036 0.00000 -0.00801 -0.00807 2.06460 A10 2.08971 0.00046 0.00000 -0.00895 -0.00904 2.08068 A11 2.07091 -0.00016 0.00000 0.00334 0.00302 2.07392 A12 1.76470 -0.00048 0.00000 0.01314 0.01293 1.77763 A13 1.99735 -0.00037 0.00000 -0.01287 -0.01307 1.98428 A14 1.75000 0.00018 0.00000 0.00736 0.00748 1.75748 A15 1.66479 0.00044 0.00000 0.01490 0.01488 1.67966 A16 1.66658 0.00035 0.00000 0.01434 0.01426 1.68084 A17 1.75574 -0.00066 0.00000 0.00242 0.00257 1.75831 A18 1.75762 0.00047 0.00000 0.01712 0.01695 1.77457 A19 1.99683 -0.00023 0.00000 -0.01073 -0.01088 1.98596 A20 2.07146 -0.00028 0.00000 0.00314 0.00277 2.07423 A21 2.08962 0.00040 0.00000 -0.01011 -0.01018 2.07944 A22 2.07238 -0.00047 0.00000 -0.00893 -0.00898 2.06341 A23 2.09497 0.00073 0.00000 0.00733 0.00690 2.10188 A24 2.07267 -0.00036 0.00000 -0.00801 -0.00807 2.06460 A25 1.76470 -0.00048 0.00000 0.01314 0.01293 1.77763 A26 1.75000 0.00018 0.00000 0.00736 0.00748 1.75748 A27 1.66479 0.00044 0.00000 0.01490 0.01488 1.67966 A28 2.08971 0.00046 0.00000 -0.00895 -0.00904 2.08068 A29 2.07091 -0.00016 0.00000 0.00334 0.00302 2.07392 A30 1.99735 -0.00037 0.00000 -0.01287 -0.01307 1.98428 D1 2.89820 -0.00018 0.00000 -0.02340 -0.02336 2.87484 D2 -0.55851 -0.00064 0.00000 -0.05896 -0.05893 -0.61744 D3 0.30204 0.00010 0.00000 0.01523 0.01513 0.31717 D4 3.12851 -0.00036 0.00000 -0.02034 -0.02044 3.10807 D5 -1.59813 0.00043 0.00000 0.00484 0.00485 -1.59329 D6 1.22834 -0.00003 0.00000 -0.03073 -0.03072 1.19761 D7 1.12375 0.00070 0.00000 0.02990 0.02998 1.15374 D8 -1.02846 0.00031 0.00000 0.03238 0.03244 -0.99602 D9 -3.05420 0.00055 0.00000 0.04058 0.04068 -3.01351 D10 -3.13265 0.00042 0.00000 0.02292 0.02292 -3.10973 D11 0.99832 0.00003 0.00000 0.02540 0.02538 1.02370 D12 -1.02742 0.00027 0.00000 0.03360 0.03362 -0.99379 D13 -0.98097 0.00079 0.00000 0.01884 0.01887 -0.96211 D14 -3.13319 0.00039 0.00000 0.02132 0.02132 -3.11187 D15 1.12426 0.00064 0.00000 0.02953 0.02956 1.15383 D16 -3.13013 0.00048 0.00000 0.01878 0.01888 -3.11125 D17 0.55663 0.00073 0.00000 0.05961 0.05956 0.61619 D18 -1.23219 0.00055 0.00000 0.03297 0.03294 -1.19925 D19 -0.30371 0.00000 0.00000 -0.01695 -0.01687 -0.32058 D20 -2.90013 0.00025 0.00000 0.02388 0.02381 -2.87632 D21 1.59423 0.00007 0.00000 -0.00277 -0.00281 1.59142 D22 -1.12375 -0.00070 0.00000 -0.02990 -0.02998 -1.15374 D23 3.13265 -0.00042 0.00000 -0.02292 -0.02292 3.10973 D24 0.98097 -0.00079 0.00000 -0.01884 -0.01887 0.96211 D25 1.02846 -0.00031 0.00000 -0.03238 -0.03244 0.99602 D26 -0.99832 -0.00003 0.00000 -0.02540 -0.02538 -1.02370 D27 3.13319 -0.00039 0.00000 -0.02132 -0.02132 3.11187 D28 3.05420 -0.00055 0.00000 -0.04058 -0.04068 3.01351 D29 1.02742 -0.00027 0.00000 -0.03360 -0.03362 0.99379 D30 -1.12426 -0.00064 0.00000 -0.02953 -0.02956 -1.15383 D31 1.59813 -0.00043 0.00000 -0.00484 -0.00485 1.59329 D32 -1.22834 0.00003 0.00000 0.03073 0.03072 -1.19761 D33 -2.89820 0.00018 0.00000 0.02340 0.02336 -2.87484 D34 0.55851 0.00064 0.00000 0.05896 0.05893 0.61744 D35 -0.30204 -0.00010 0.00000 -0.01523 -0.01513 -0.31717 D36 -3.12851 0.00036 0.00000 0.02034 0.02044 -3.10807 D37 1.23219 -0.00055 0.00000 -0.03297 -0.03294 1.19925 D38 3.13013 -0.00048 0.00000 -0.01878 -0.01888 3.11125 D39 -0.55663 -0.00073 0.00000 -0.05961 -0.05956 -0.61619 D40 -1.59423 -0.00007 0.00000 0.00277 0.00281 -1.59142 D41 0.30371 0.00000 0.00000 0.01695 0.01687 0.32058 D42 2.90013 -0.00025 0.00000 -0.02388 -0.02381 2.87632 Item Value Threshold Converged? Maximum Force 0.002336 0.000450 NO RMS Force 0.000691 0.000300 NO Maximum Displacement 0.051683 0.001800 NO RMS Displacement 0.017211 0.001200 NO Predicted change in Energy=-5.163186D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.063859 -0.067736 -0.031254 2 1 0 0.001554 0.026188 -0.130810 3 1 0 -1.526628 0.759046 0.478484 4 6 0 -1.615651 -1.335877 0.097027 5 1 0 -2.631236 -1.416246 0.442671 6 6 0 -1.063741 -2.414930 -0.580899 7 1 0 -1.523730 -3.383303 -0.489758 8 1 0 0.001672 -2.453836 -0.712628 9 6 0 -1.506881 -1.968165 -2.504033 10 1 0 -2.572294 -2.062089 -2.404477 11 1 0 -1.044112 -2.794947 -3.013771 12 6 0 -0.955088 -0.700024 -2.632314 13 1 0 0.060497 -0.619655 -2.977958 14 6 0 -1.506999 0.379029 -1.954388 15 1 0 -1.047010 1.347402 -2.045529 16 1 0 -2.572412 0.417935 -1.822659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074168 0.000000 3 H 1.075898 1.801016 0.000000 4 C 1.388925 2.126613 2.131228 0.000000 5 H 2.121263 3.056318 2.439946 1.075798 0.000000 6 C 2.410691 2.701201 3.377969 1.388721 2.121817 7 H 3.378564 3.752328 4.254004 2.131835 2.442398 8 H 2.700574 2.547358 3.751940 2.126290 3.056716 9 C 3.150006 3.447464 4.041469 2.679017 3.201851 10 H 3.447464 4.019348 4.166975 2.774901 2.920075 11 H 4.041469 4.166975 5.005949 3.483189 4.045586 12 C 2.679017 2.774901 3.483189 2.879229 3.574630 13 H 3.201851 2.920075 4.045586 3.574630 4.425007 14 C 2.023466 2.392836 2.462450 2.676007 3.198877 15 H 2.461747 2.551713 2.635685 3.480500 4.042111 16 H 2.391807 3.105015 2.550544 2.770639 2.915373 6 7 8 9 10 6 C 0.000000 7 H 1.075938 0.000000 8 H 1.074230 1.800120 0.000000 9 C 2.023466 2.461747 2.391807 0.000000 10 H 2.392836 2.551713 3.105015 1.074168 0.000000 11 H 2.462450 2.635685 2.550544 1.075898 1.801016 12 C 2.676007 3.480500 2.770639 1.388925 2.126613 13 H 3.198877 4.042111 2.915373 2.121263 3.056318 14 C 3.144703 4.037395 3.441392 2.410691 2.701201 15 H 4.037395 5.002724 4.162423 3.378564 3.752328 16 H 3.441392 4.162423 4.013121 2.700574 2.547358 11 12 13 14 15 11 H 0.000000 12 C 2.131228 0.000000 13 H 2.439946 1.075798 0.000000 14 C 3.377969 1.388721 2.121817 0.000000 15 H 4.254004 2.131835 2.442398 1.075938 0.000000 16 H 3.751940 2.126290 3.056716 1.074230 1.800120 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.221511 0.950215 1.236389 2 1 0 1.286924 1.044139 1.136834 3 1 0 -0.241258 1.776996 1.746127 4 6 0 -0.330282 -0.317926 1.364671 5 1 0 -1.345867 -0.398295 1.710314 6 6 0 0.221629 -1.396979 0.686745 7 1 0 -0.238360 -2.365352 0.777885 8 1 0 1.287042 -1.435885 0.555015 9 6 0 -0.221511 -0.950215 -1.236389 10 1 0 -1.286924 -1.044139 -1.136834 11 1 0 0.241258 -1.776996 -1.746127 12 6 0 0.330282 0.317926 -1.364671 13 1 0 1.345867 0.398295 -1.710314 14 6 0 -0.221629 1.396979 -0.686745 15 1 0 0.238360 2.365352 -0.777885 16 1 0 -1.287042 1.435885 -0.555015 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5943201 4.0282484 2.4714654 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7511425494 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.89D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\day two\TS_optFreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000110 -0.000973 -0.000205 Ang= -0.11 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619307238 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000283321 0.000119595 -0.000443474 2 1 0.000055317 -0.000024132 0.000159929 3 1 -0.000266643 -0.000009100 -0.000183374 4 6 0.000064847 0.000005663 0.000401818 5 1 0.000023367 -0.000097146 0.000067454 6 6 0.000539648 -0.000527865 -0.000389941 7 1 -0.000417615 0.000179353 -0.000100524 8 1 0.000051307 0.000012993 0.000220975 9 6 -0.000283321 -0.000119595 0.000443474 10 1 -0.000055317 0.000024132 -0.000159929 11 1 0.000266643 0.000009100 0.000183374 12 6 -0.000064847 -0.000005663 -0.000401818 13 1 -0.000023367 0.000097146 -0.000067454 14 6 -0.000539648 0.000527865 0.000389941 15 1 0.000417615 -0.000179353 0.000100524 16 1 -0.000051307 -0.000012993 -0.000220975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000539648 RMS 0.000257853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000278953 RMS 0.000119241 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06907 0.00987 0.01261 0.01459 0.01557 Eigenvalues --- 0.01808 0.02752 0.03310 0.03666 0.03848 Eigenvalues --- 0.04077 0.04280 0.05530 0.05752 0.05898 Eigenvalues --- 0.06037 0.06191 0.06727 0.06764 0.07517 Eigenvalues --- 0.07695 0.07915 0.11073 0.12719 0.12962 Eigenvalues --- 0.13508 0.15389 0.18130 0.30939 0.40281 Eigenvalues --- 0.40413 0.40598 0.40702 0.40807 0.40813 Eigenvalues --- 0.40836 0.40863 0.41029 0.41031 0.43108 Eigenvalues --- 0.45157 0.50741 Eigenvectors required to have negative eigenvalues: R4 R9 R14 R6 D4 1 0.54611 -0.54611 -0.16355 0.16355 -0.16221 D36 R3 R12 D35 D3 1 -0.16221 -0.15929 0.15929 -0.14113 -0.14113 RFO step: Lambda0=0.000000000D+00 Lambda=-2.89430762D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00293484 RMS(Int)= 0.00000680 Iteration 2 RMS(Cart)= 0.00000707 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000276 ClnCor: largest displacement from symmetrization is 8.80D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02988 0.00004 0.00000 0.00020 0.00020 2.03009 R2 2.03315 0.00002 0.00000 0.00016 0.00016 2.03332 R3 2.62469 0.00023 0.00000 0.00074 0.00074 2.62543 R4 3.82380 -0.00005 0.00000 -0.00700 -0.00700 3.81680 R5 2.03296 0.00001 0.00000 0.00009 0.00009 2.03305 R6 2.62430 0.00020 0.00000 0.00112 0.00112 2.62542 R7 2.03323 0.00001 0.00000 0.00013 0.00013 2.03336 R8 2.03000 0.00002 0.00000 0.00014 0.00014 2.03015 R9 3.82380 -0.00005 0.00000 -0.00700 -0.00700 3.81680 R10 2.02988 0.00004 0.00000 0.00020 0.00020 2.03009 R11 2.03315 0.00002 0.00000 0.00016 0.00016 2.03332 R12 2.62469 0.00023 0.00000 0.00074 0.00074 2.62543 R13 2.03296 0.00001 0.00000 0.00009 0.00009 2.03305 R14 2.62430 0.00020 0.00000 0.00112 0.00112 2.62542 R15 2.03323 0.00001 0.00000 0.00013 0.00013 2.03336 R16 2.03000 0.00002 0.00000 0.00014 0.00014 2.03015 A1 1.98596 0.00008 0.00000 0.00074 0.00074 1.98669 A2 2.07423 -0.00007 0.00000 -0.00027 -0.00028 2.07395 A3 1.68084 0.00013 0.00000 0.00317 0.00317 1.68401 A4 2.07944 -0.00002 0.00000 -0.00209 -0.00209 2.07735 A5 1.75831 -0.00028 0.00000 -0.00324 -0.00323 1.75508 A6 1.77457 0.00017 0.00000 0.00301 0.00301 1.77758 A7 2.06341 0.00004 0.00000 -0.00047 -0.00047 2.06294 A8 2.10188 -0.00001 0.00000 0.00044 0.00043 2.10231 A9 2.06460 -0.00005 0.00000 -0.00135 -0.00135 2.06324 A10 2.08068 -0.00007 0.00000 -0.00286 -0.00286 2.07782 A11 2.07392 -0.00004 0.00000 -0.00047 -0.00048 2.07344 A12 1.77763 -0.00017 0.00000 0.00031 0.00030 1.77794 A13 1.98428 0.00013 0.00000 0.00188 0.00188 1.98616 A14 1.75748 -0.00002 0.00000 -0.00192 -0.00192 1.75555 A15 1.67966 0.00017 0.00000 0.00450 0.00450 1.68416 A16 1.68084 0.00013 0.00000 0.00317 0.00317 1.68401 A17 1.75831 -0.00028 0.00000 -0.00324 -0.00323 1.75508 A18 1.77457 0.00017 0.00000 0.00301 0.00301 1.77758 A19 1.98596 0.00008 0.00000 0.00074 0.00074 1.98669 A20 2.07423 -0.00007 0.00000 -0.00027 -0.00028 2.07395 A21 2.07944 -0.00002 0.00000 -0.00209 -0.00209 2.07735 A22 2.06341 0.00004 0.00000 -0.00047 -0.00047 2.06294 A23 2.10188 -0.00001 0.00000 0.00044 0.00043 2.10231 A24 2.06460 -0.00005 0.00000 -0.00135 -0.00135 2.06324 A25 1.77763 -0.00017 0.00000 0.00031 0.00030 1.77794 A26 1.75748 -0.00002 0.00000 -0.00192 -0.00192 1.75555 A27 1.67966 0.00017 0.00000 0.00450 0.00450 1.68416 A28 2.08068 -0.00007 0.00000 -0.00286 -0.00286 2.07782 A29 2.07392 -0.00004 0.00000 -0.00047 -0.00048 2.07344 A30 1.98428 0.00013 0.00000 0.00188 0.00188 1.98616 D1 2.87484 -0.00005 0.00000 -0.00363 -0.00363 2.87121 D2 -0.61744 -0.00015 0.00000 -0.00828 -0.00828 -0.62573 D3 0.31717 -0.00004 0.00000 -0.00088 -0.00088 0.31629 D4 3.10807 -0.00014 0.00000 -0.00553 -0.00553 3.10254 D5 -1.59329 0.00019 0.00000 0.00193 0.00193 -1.59136 D6 1.19761 0.00009 0.00000 -0.00272 -0.00272 1.19489 D7 1.15374 0.00000 0.00000 0.00327 0.00328 1.15701 D8 -0.99602 0.00014 0.00000 0.00698 0.00698 -0.98904 D9 -3.01351 -0.00003 0.00000 0.00425 0.00426 -3.00926 D10 -3.10973 0.00006 0.00000 0.00418 0.00418 -3.10555 D11 1.02370 0.00019 0.00000 0.00789 0.00789 1.03159 D12 -0.99379 0.00002 0.00000 0.00516 0.00516 -0.98863 D13 -0.96211 -0.00001 0.00000 0.00181 0.00181 -0.96030 D14 -3.11187 0.00013 0.00000 0.00551 0.00551 -3.10635 D15 1.15383 -0.00004 0.00000 0.00279 0.00279 1.15661 D16 -3.11125 0.00025 0.00000 0.00752 0.00751 -3.10373 D17 0.61619 0.00017 0.00000 0.00956 0.00956 0.62575 D18 -1.19925 0.00009 0.00000 0.00417 0.00417 -1.19508 D19 -0.32058 0.00017 0.00000 0.00303 0.00303 -0.31754 D20 -2.87632 0.00009 0.00000 0.00508 0.00508 -2.87124 D21 1.59142 0.00001 0.00000 -0.00031 -0.00031 1.59111 D22 -1.15374 0.00000 0.00000 -0.00327 -0.00328 -1.15701 D23 3.10973 -0.00006 0.00000 -0.00418 -0.00418 3.10555 D24 0.96211 0.00001 0.00000 -0.00181 -0.00181 0.96030 D25 0.99602 -0.00014 0.00000 -0.00698 -0.00698 0.98904 D26 -1.02370 -0.00019 0.00000 -0.00789 -0.00789 -1.03159 D27 3.11187 -0.00013 0.00000 -0.00551 -0.00551 3.10635 D28 3.01351 0.00003 0.00000 -0.00425 -0.00426 3.00926 D29 0.99379 -0.00002 0.00000 -0.00516 -0.00516 0.98863 D30 -1.15383 0.00004 0.00000 -0.00279 -0.00279 -1.15661 D31 1.59329 -0.00019 0.00000 -0.00193 -0.00193 1.59136 D32 -1.19761 -0.00009 0.00000 0.00272 0.00272 -1.19489 D33 -2.87484 0.00005 0.00000 0.00363 0.00363 -2.87121 D34 0.61744 0.00015 0.00000 0.00828 0.00828 0.62573 D35 -0.31717 0.00004 0.00000 0.00088 0.00088 -0.31629 D36 -3.10807 0.00014 0.00000 0.00553 0.00553 -3.10254 D37 1.19925 -0.00009 0.00000 -0.00417 -0.00417 1.19508 D38 3.11125 -0.00025 0.00000 -0.00752 -0.00751 3.10373 D39 -0.61619 -0.00017 0.00000 -0.00956 -0.00956 -0.62575 D40 -1.59142 -0.00001 0.00000 0.00031 0.00031 -1.59111 D41 0.32058 -0.00017 0.00000 -0.00303 -0.00303 0.31754 D42 2.87632 -0.00009 0.00000 -0.00508 -0.00508 2.87124 Item Value Threshold Converged? Maximum Force 0.000279 0.000450 YES RMS Force 0.000119 0.000300 YES Maximum Displacement 0.008084 0.001800 NO RMS Displacement 0.002934 0.001200 NO Predicted change in Energy=-1.449263D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.063612 -0.067450 -0.033963 2 1 0 0.002022 0.028200 -0.130619 3 1 0 -1.529886 0.758441 0.474205 4 6 0 -1.613119 -1.336695 0.097428 5 1 0 -2.628529 -1.417693 0.443578 6 6 0 -1.062878 -2.416079 -0.582544 7 1 0 -1.527605 -3.382346 -0.492292 8 1 0 0.002884 -2.457923 -0.711135 9 6 0 -1.507128 -1.968451 -2.501324 10 1 0 -2.572762 -2.064101 -2.404668 11 1 0 -1.040854 -2.794342 -3.009492 12 6 0 -0.957621 -0.699206 -2.632715 13 1 0 0.057790 -0.618208 -2.978865 14 6 0 -1.507862 0.380177 -1.952743 15 1 0 -1.043135 1.346445 -2.042995 16 1 0 -2.573624 0.422022 -1.824152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074275 0.000000 3 H 1.075985 1.801612 0.000000 4 C 1.389318 2.126881 2.130372 0.000000 5 H 2.121360 3.056159 2.437933 1.075843 0.000000 6 C 2.411845 2.704209 3.378223 1.389315 2.121547 7 H 3.378445 3.755315 4.252086 2.130674 2.438800 8 H 2.703763 2.553000 3.754918 2.126592 3.056104 9 C 3.146170 3.447375 4.036116 2.676539 3.198956 10 H 3.447375 4.022255 4.164403 2.776782 2.921208 11 H 4.036116 4.164403 4.999757 3.479250 4.042223 12 C 2.676539 2.776782 3.479250 2.879192 3.573757 13 H 3.198956 2.921208 4.042223 3.573757 4.423641 14 C 2.019764 2.392441 2.456349 2.676179 3.198529 15 H 2.456772 2.547018 2.630394 3.479300 4.041903 16 H 2.392592 3.107587 2.546569 2.776351 2.920645 6 7 8 9 10 6 C 0.000000 7 H 1.076006 0.000000 8 H 1.074307 1.801346 0.000000 9 C 2.019764 2.456772 2.392592 0.000000 10 H 2.392441 2.547018 3.107587 1.074275 0.000000 11 H 2.456349 2.630394 2.546569 1.075985 1.801612 12 C 2.676179 3.479300 2.776351 1.389318 2.126881 13 H 3.198529 4.041903 2.920645 2.121360 3.056159 14 C 3.145553 4.036073 3.446557 2.411845 2.704209 15 H 4.036073 5.000085 4.164279 3.378445 3.755315 16 H 3.446557 4.164279 4.021353 2.703763 2.553000 11 12 13 14 15 11 H 0.000000 12 C 2.130372 0.000000 13 H 2.437933 1.075843 0.000000 14 C 3.378223 1.389315 2.121547 0.000000 15 H 4.252086 2.130674 2.438800 1.076006 0.000000 16 H 3.754918 2.126592 3.056104 1.074307 1.801346 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.221758 0.950500 1.233681 2 1 0 1.287392 1.046151 1.137024 3 1 0 -0.244516 1.776392 1.741849 4 6 0 -0.327749 -0.318744 1.365071 5 1 0 -1.343160 -0.399743 1.711221 6 6 0 0.222492 -1.398128 0.685100 7 1 0 -0.242235 -2.364395 0.775351 8 1 0 1.288254 -1.439972 0.556509 9 6 0 -0.221758 -0.950500 -1.233681 10 1 0 -1.287392 -1.046151 -1.137024 11 1 0 0.244516 -1.776392 -1.741849 12 6 0 0.327749 0.318744 -1.365071 13 1 0 1.343160 0.399743 -1.711221 14 6 0 -0.222492 1.398128 -0.685100 15 1 0 0.242235 2.364395 -0.775351 16 1 0 -1.288254 1.439972 -0.556509 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5919354 4.0346874 2.4726268 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7818334578 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.93D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\day two\TS_optFreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000046 -0.000360 -0.000123 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321615 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008886 -0.000028801 0.000030113 2 1 -0.000023125 0.000074776 -0.000034364 3 1 0.000003274 -0.000009833 0.000022451 4 6 -0.000088467 0.000009684 -0.000056322 5 1 0.000002558 -0.000020475 0.000011948 6 6 0.000113558 -0.000039248 0.000134541 7 1 -0.000063505 0.000044778 0.000002355 8 1 -0.000031616 -0.000046395 -0.000097573 9 6 0.000008886 0.000028801 -0.000030113 10 1 0.000023125 -0.000074776 0.000034364 11 1 -0.000003274 0.000009833 -0.000022451 12 6 0.000088467 -0.000009684 0.000056322 13 1 -0.000002558 0.000020475 -0.000011948 14 6 -0.000113558 0.000039248 -0.000134541 15 1 0.000063505 -0.000044778 -0.000002355 16 1 0.000031616 0.000046395 0.000097573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134541 RMS 0.000055018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069928 RMS 0.000028097 Search for a saddle point. Step number 6 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 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06905 0.00854 0.00987 0.01459 0.01557 Eigenvalues --- 0.02070 0.02750 0.03295 0.03665 0.03877 Eigenvalues --- 0.04075 0.04302 0.05527 0.05861 0.05898 Eigenvalues --- 0.06020 0.06192 0.06726 0.06760 0.07517 Eigenvalues --- 0.07695 0.07973 0.11070 0.12687 0.12940 Eigenvalues --- 0.13485 0.15391 0.18115 0.30936 0.40281 Eigenvalues --- 0.40413 0.40598 0.40702 0.40807 0.40813 Eigenvalues --- 0.40836 0.40863 0.41030 0.41031 0.43107 Eigenvalues --- 0.45155 0.50733 Eigenvectors required to have negative eigenvalues: R4 R9 R14 R6 D4 1 0.54625 -0.54625 -0.16348 0.16348 -0.16211 D36 R3 R12 D35 D3 1 -0.16211 -0.15939 0.15939 -0.14095 -0.14095 RFO step: Lambda0=0.000000000D+00 Lambda=-2.36584782D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00129331 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 ClnCor: largest displacement from symmetrization is 2.79D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03009 -0.00001 0.00000 -0.00006 -0.00006 2.03002 R2 2.03332 0.00000 0.00000 0.00005 0.00005 2.03337 R3 2.62543 0.00005 0.00000 0.00001 0.00001 2.62544 R4 3.81680 0.00000 0.00000 -0.00003 -0.00003 3.81677 R5 2.03305 0.00000 0.00000 0.00004 0.00004 2.03309 R6 2.62542 0.00004 0.00000 0.00003 0.00003 2.62546 R7 2.03336 -0.00001 0.00000 0.00004 0.00004 2.03339 R8 2.03015 -0.00002 0.00000 -0.00011 -0.00011 2.03004 R9 3.81680 0.00000 0.00000 -0.00003 -0.00003 3.81677 R10 2.03009 -0.00001 0.00000 -0.00006 -0.00006 2.03002 R11 2.03332 0.00000 0.00000 0.00005 0.00005 2.03337 R12 2.62543 0.00005 0.00000 0.00001 0.00001 2.62544 R13 2.03305 0.00000 0.00000 0.00004 0.00004 2.03309 R14 2.62542 0.00004 0.00000 0.00003 0.00003 2.62546 R15 2.03336 -0.00001 0.00000 0.00004 0.00004 2.03339 R16 2.03015 -0.00002 0.00000 -0.00011 -0.00011 2.03004 A1 1.98669 -0.00002 0.00000 -0.00036 -0.00036 1.98634 A2 2.07395 0.00003 0.00000 0.00117 0.00117 2.07512 A3 1.68401 -0.00005 0.00000 -0.00062 -0.00062 1.68340 A4 2.07735 0.00000 0.00000 -0.00084 -0.00084 2.07652 A5 1.75508 0.00001 0.00000 0.00073 0.00073 1.75581 A6 1.77758 0.00002 0.00000 -0.00004 -0.00004 1.77754 A7 2.06294 0.00002 0.00000 -0.00026 -0.00026 2.06268 A8 2.10231 -0.00001 0.00000 0.00115 0.00115 2.10346 A9 2.06324 -0.00001 0.00000 -0.00059 -0.00059 2.06266 A10 2.07782 -0.00003 0.00000 -0.00126 -0.00126 2.07655 A11 2.07344 0.00006 0.00000 0.00197 0.00197 2.07542 A12 1.77794 0.00000 0.00000 -0.00033 -0.00033 1.77760 A13 1.98616 0.00001 0.00000 0.00019 0.00019 1.98635 A14 1.75555 0.00001 0.00000 0.00006 0.00006 1.75561 A15 1.68416 -0.00007 0.00000 -0.00127 -0.00127 1.68289 A16 1.68401 -0.00005 0.00000 -0.00062 -0.00062 1.68340 A17 1.75508 0.00001 0.00000 0.00073 0.00073 1.75581 A18 1.77758 0.00002 0.00000 -0.00004 -0.00004 1.77754 A19 1.98669 -0.00002 0.00000 -0.00036 -0.00036 1.98634 A20 2.07395 0.00003 0.00000 0.00117 0.00117 2.07512 A21 2.07735 0.00000 0.00000 -0.00084 -0.00084 2.07652 A22 2.06294 0.00002 0.00000 -0.00026 -0.00026 2.06268 A23 2.10231 -0.00001 0.00000 0.00115 0.00115 2.10346 A24 2.06324 -0.00001 0.00000 -0.00059 -0.00059 2.06266 A25 1.77794 0.00000 0.00000 -0.00033 -0.00033 1.77760 A26 1.75555 0.00001 0.00000 0.00006 0.00006 1.75561 A27 1.68416 -0.00007 0.00000 -0.00127 -0.00127 1.68289 A28 2.07782 -0.00003 0.00000 -0.00126 -0.00126 2.07655 A29 2.07344 0.00006 0.00000 0.00197 0.00197 2.07542 A30 1.98616 0.00001 0.00000 0.00019 0.00019 1.98635 D1 2.87121 0.00002 0.00000 -0.00056 -0.00056 2.87064 D2 -0.62573 0.00003 0.00000 0.00026 0.00026 -0.62547 D3 0.31629 0.00001 0.00000 -0.00040 -0.00040 0.31589 D4 3.10254 0.00002 0.00000 0.00043 0.00043 3.10297 D5 -1.59136 -0.00002 0.00000 -0.00091 -0.00091 -1.59227 D6 1.19489 0.00000 0.00000 -0.00008 -0.00008 1.19481 D7 1.15701 0.00001 0.00000 0.00214 0.00214 1.15915 D8 -0.98904 0.00004 0.00000 0.00361 0.00361 -0.98543 D9 -3.00926 0.00005 0.00000 0.00374 0.00374 -3.00552 D10 -3.10555 -0.00001 0.00000 0.00177 0.00177 -3.10378 D11 1.03159 0.00002 0.00000 0.00323 0.00323 1.03482 D12 -0.98863 0.00003 0.00000 0.00336 0.00336 -0.98527 D13 -0.96030 0.00000 0.00000 0.00112 0.00112 -0.95919 D14 -3.10635 0.00003 0.00000 0.00258 0.00258 -3.10377 D15 1.15661 0.00004 0.00000 0.00271 0.00271 1.15932 D16 -3.10373 0.00002 0.00000 0.00092 0.00092 -3.10282 D17 0.62575 -0.00005 0.00000 -0.00079 -0.00079 0.62497 D18 -1.19508 0.00001 0.00000 0.00024 0.00024 -1.19484 D19 -0.31754 0.00004 0.00000 0.00181 0.00181 -0.31574 D20 -2.87124 -0.00003 0.00000 0.00010 0.00010 -2.87114 D21 1.59111 0.00003 0.00000 0.00113 0.00113 1.59224 D22 -1.15701 -0.00001 0.00000 -0.00214 -0.00214 -1.15915 D23 3.10555 0.00001 0.00000 -0.00177 -0.00177 3.10378 D24 0.96030 0.00000 0.00000 -0.00112 -0.00112 0.95919 D25 0.98904 -0.00004 0.00000 -0.00361 -0.00361 0.98543 D26 -1.03159 -0.00002 0.00000 -0.00323 -0.00323 -1.03482 D27 3.10635 -0.00003 0.00000 -0.00258 -0.00258 3.10377 D28 3.00926 -0.00005 0.00000 -0.00374 -0.00374 3.00552 D29 0.98863 -0.00003 0.00000 -0.00336 -0.00336 0.98527 D30 -1.15661 -0.00004 0.00000 -0.00271 -0.00271 -1.15932 D31 1.59136 0.00002 0.00000 0.00091 0.00091 1.59227 D32 -1.19489 0.00000 0.00000 0.00008 0.00008 -1.19481 D33 -2.87121 -0.00002 0.00000 0.00056 0.00056 -2.87064 D34 0.62573 -0.00003 0.00000 -0.00026 -0.00026 0.62547 D35 -0.31629 -0.00001 0.00000 0.00040 0.00040 -0.31589 D36 -3.10254 -0.00002 0.00000 -0.00043 -0.00043 -3.10297 D37 1.19508 -0.00001 0.00000 -0.00024 -0.00024 1.19484 D38 3.10373 -0.00002 0.00000 -0.00092 -0.00092 3.10282 D39 -0.62575 0.00005 0.00000 0.00079 0.00079 -0.62497 D40 -1.59111 -0.00003 0.00000 -0.00113 -0.00113 -1.59224 D41 0.31754 -0.00004 0.00000 -0.00181 -0.00181 0.31574 D42 2.87124 0.00003 0.00000 -0.00010 -0.00010 2.87114 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.004477 0.001800 NO RMS Displacement 0.001293 0.001200 NO Predicted change in Energy=-1.182850D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.063899 -0.066963 -0.034058 2 1 0 0.001520 0.030569 -0.130828 3 1 0 -1.531159 0.757962 0.474834 4 6 0 -1.612669 -1.336562 0.097025 5 1 0 -2.627873 -1.417982 0.443750 6 6 0 -1.062764 -2.416481 -0.582404 7 1 0 -1.529222 -3.381872 -0.491481 8 1 0 0.002660 -2.460171 -0.712685 9 6 0 -1.506841 -1.968939 -2.501229 10 1 0 -2.572260 -2.066470 -2.404459 11 1 0 -1.039581 -2.793863 -3.010121 12 6 0 -0.958071 -0.699339 -2.632312 13 1 0 0.057133 -0.617919 -2.979037 14 6 0 -1.507976 0.380579 -1.952883 15 1 0 -1.041518 1.345971 -2.043806 16 1 0 -2.573400 0.424270 -1.822602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074241 0.000000 3 H 1.076013 1.801397 0.000000 4 C 1.389321 2.127574 2.129885 0.000000 5 H 2.121219 3.056493 2.436899 1.075866 0.000000 6 C 2.412658 2.706413 3.378495 1.389332 2.121216 7 H 3.378518 3.757392 4.251116 2.129929 2.436915 8 H 2.706571 2.557801 3.757550 2.127772 3.056666 9 C 3.146529 3.448476 4.036524 2.676196 3.198932 10 H 3.448476 4.023843 4.165529 2.776869 2.921630 11 H 4.036524 4.165529 5.000202 3.479441 4.042888 12 C 2.676196 2.776869 3.479441 2.878164 3.573072 13 H 3.198932 2.921630 4.042888 3.573072 4.423215 14 C 2.019749 2.391855 2.456983 2.676127 3.198881 15 H 2.456821 2.545131 2.632309 3.479274 4.042757 16 H 2.391400 3.106012 2.544765 2.776419 2.921166 6 7 8 9 10 6 C 0.000000 7 H 1.076025 0.000000 8 H 1.074249 1.801423 0.000000 9 C 2.019749 2.456821 2.391400 0.000000 10 H 2.391855 2.545131 3.106012 1.074241 0.000000 11 H 2.456983 2.632309 2.544765 1.076013 1.801397 12 C 2.676127 3.479274 2.776419 1.389321 2.127574 13 H 3.198881 4.042757 2.921166 2.121219 3.056493 14 C 3.146422 4.036358 3.448184 2.412658 2.706413 15 H 4.036358 5.000006 4.165202 3.378518 3.757392 16 H 3.448184 4.165202 4.023431 2.706571 2.557801 11 12 13 14 15 11 H 0.000000 12 C 2.129885 0.000000 13 H 2.436899 1.075866 0.000000 14 C 3.378495 1.389332 2.121216 0.000000 15 H 4.251116 2.129929 2.436915 1.076025 0.000000 16 H 3.757550 2.127772 3.056666 1.074249 1.801423 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.221471 0.950988 1.233586 2 1 0 1.286890 1.048520 1.136815 3 1 0 -0.245789 1.775912 1.742478 4 6 0 -0.327299 -0.318611 1.364668 5 1 0 -1.342503 -0.400031 1.711393 6 6 0 0.222606 -1.398530 0.685239 7 1 0 -0.243852 -2.363921 0.776162 8 1 0 1.288030 -1.442221 0.554959 9 6 0 -0.221471 -0.950988 -1.233586 10 1 0 -1.286890 -1.048520 -1.136815 11 1 0 0.245789 -1.775912 -1.742478 12 6 0 0.327299 0.318611 -1.364668 13 1 0 1.342503 0.400031 -1.711393 14 6 0 -0.222606 1.398530 -0.685239 15 1 0 0.243852 2.363921 -0.776162 16 1 0 -1.288030 1.442221 -0.554959 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5898423 4.0359077 2.4721558 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7725540938 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\day two\TS_optFreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000028 -0.000013 -0.000038 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322081 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024614 -0.000039019 0.000073801 2 1 0.000000715 -0.000038879 0.000000525 3 1 0.000007196 0.000025601 -0.000036998 4 6 0.000089046 -0.000031398 0.000051882 5 1 0.000016349 -0.000004654 0.000006221 6 6 -0.000059583 -0.000015953 0.000025124 7 1 0.000017763 0.000001275 -0.000027546 8 1 -0.000004479 0.000042939 0.000069779 9 6 0.000024614 0.000039019 -0.000073801 10 1 -0.000000715 0.000038879 -0.000000525 11 1 -0.000007196 -0.000025601 0.000036998 12 6 -0.000089046 0.000031398 -0.000051882 13 1 -0.000016349 0.000004654 -0.000006221 14 6 0.000059583 0.000015953 -0.000025124 15 1 -0.000017763 -0.000001275 0.000027546 16 1 0.000004479 -0.000042939 -0.000069779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089046 RMS 0.000038374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088645 RMS 0.000024945 Search for a saddle point. Step number 7 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 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06905 0.00931 0.00987 0.01459 0.01580 Eigenvalues --- 0.02006 0.02751 0.03266 0.03666 0.03982 Eigenvalues --- 0.04076 0.04418 0.05527 0.05898 0.05955 Eigenvalues --- 0.06030 0.06193 0.06726 0.06781 0.07518 Eigenvalues --- 0.07696 0.08182 0.11311 0.12669 0.12946 Eigenvalues --- 0.13476 0.15392 0.18118 0.30938 0.40281 Eigenvalues --- 0.40414 0.40598 0.40703 0.40806 0.40813 Eigenvalues --- 0.40836 0.40863 0.41028 0.41031 0.43108 Eigenvalues --- 0.45161 0.50865 Eigenvectors required to have negative eigenvalues: R4 R9 R14 R6 D4 1 0.54629 -0.54629 -0.16354 0.16354 -0.16206 D36 R3 R12 D35 D3 1 -0.16206 -0.15947 0.15947 -0.14091 -0.14091 RFO step: Lambda0=0.000000000D+00 Lambda=-7.43769557D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049715 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.11D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03002 0.00000 0.00000 0.00000 0.00000 2.03003 R2 2.03337 0.00000 0.00000 -0.00003 -0.00003 2.03334 R3 2.62544 -0.00003 0.00000 -0.00006 -0.00006 2.62537 R4 3.81677 0.00009 0.00000 0.00095 0.00095 3.81773 R5 2.03309 -0.00001 0.00000 -0.00003 -0.00003 2.03306 R6 2.62546 -0.00007 0.00000 -0.00009 -0.00009 2.62536 R7 2.03339 -0.00001 0.00000 -0.00005 -0.00005 2.03334 R8 2.03004 -0.00001 0.00000 -0.00001 -0.00001 2.03003 R9 3.81677 0.00009 0.00000 0.00095 0.00095 3.81773 R10 2.03002 0.00000 0.00000 0.00000 0.00000 2.03003 R11 2.03337 0.00000 0.00000 -0.00003 -0.00003 2.03334 R12 2.62544 -0.00003 0.00000 -0.00006 -0.00006 2.62537 R13 2.03309 -0.00001 0.00000 -0.00003 -0.00003 2.03306 R14 2.62546 -0.00007 0.00000 -0.00009 -0.00009 2.62536 R15 2.03339 -0.00001 0.00000 -0.00005 -0.00005 2.03334 R16 2.03004 -0.00001 0.00000 -0.00001 -0.00001 2.03003 A1 1.98634 0.00001 0.00000 0.00015 0.00015 1.98648 A2 2.07512 -0.00001 0.00000 -0.00030 -0.00030 2.07482 A3 1.68340 0.00000 0.00000 -0.00014 -0.00014 1.68326 A4 2.07652 0.00001 0.00000 0.00049 0.00049 2.07701 A5 1.75581 -0.00003 0.00000 -0.00056 -0.00056 1.75525 A6 1.77754 0.00002 0.00000 0.00006 0.00006 1.77760 A7 2.06268 0.00000 0.00000 0.00016 0.00016 2.06283 A8 2.10346 -0.00001 0.00000 -0.00037 -0.00037 2.10309 A9 2.06266 0.00000 0.00000 0.00021 0.00021 2.06287 A10 2.07655 0.00001 0.00000 0.00049 0.00049 2.07704 A11 2.07542 -0.00004 0.00000 -0.00069 -0.00069 2.07473 A12 1.77760 0.00000 0.00000 0.00003 0.00003 1.77763 A13 1.98635 0.00001 0.00000 0.00013 0.00013 1.98648 A14 1.75561 -0.00001 0.00000 -0.00034 -0.00034 1.75527 A15 1.68289 0.00003 0.00000 0.00042 0.00042 1.68331 A16 1.68340 0.00000 0.00000 -0.00014 -0.00014 1.68326 A17 1.75581 -0.00003 0.00000 -0.00056 -0.00056 1.75525 A18 1.77754 0.00002 0.00000 0.00006 0.00006 1.77760 A19 1.98634 0.00001 0.00000 0.00015 0.00015 1.98648 A20 2.07512 -0.00001 0.00000 -0.00030 -0.00030 2.07482 A21 2.07652 0.00001 0.00000 0.00049 0.00049 2.07701 A22 2.06268 0.00000 0.00000 0.00016 0.00016 2.06283 A23 2.10346 -0.00001 0.00000 -0.00037 -0.00037 2.10309 A24 2.06266 0.00000 0.00000 0.00021 0.00021 2.06287 A25 1.77760 0.00000 0.00000 0.00003 0.00003 1.77763 A26 1.75561 -0.00001 0.00000 -0.00034 -0.00034 1.75527 A27 1.68289 0.00003 0.00000 0.00042 0.00042 1.68331 A28 2.07655 0.00001 0.00000 0.00049 0.00049 2.07704 A29 2.07542 -0.00004 0.00000 -0.00069 -0.00069 2.07473 A30 1.98635 0.00001 0.00000 0.00013 0.00013 1.98648 D1 2.87064 0.00000 0.00000 0.00031 0.00031 2.87095 D2 -0.62547 -0.00002 0.00000 0.00033 0.00033 -0.62513 D3 0.31589 -0.00001 0.00000 -0.00036 -0.00036 0.31553 D4 3.10297 -0.00003 0.00000 -0.00034 -0.00034 3.10263 D5 -1.59227 0.00001 0.00000 0.00007 0.00007 -1.59220 D6 1.19481 -0.00001 0.00000 0.00010 0.00010 1.19491 D7 1.15915 -0.00001 0.00000 -0.00072 -0.00072 1.15843 D8 -0.98543 -0.00002 0.00000 -0.00113 -0.00113 -0.98656 D9 -3.00552 -0.00004 0.00000 -0.00130 -0.00130 -3.00682 D10 -3.10378 -0.00001 0.00000 -0.00073 -0.00073 -3.10451 D11 1.03482 -0.00002 0.00000 -0.00114 -0.00114 1.03368 D12 -0.98527 -0.00003 0.00000 -0.00131 -0.00131 -0.98658 D13 -0.95919 0.00000 0.00000 -0.00038 -0.00038 -0.95956 D14 -3.10377 -0.00001 0.00000 -0.00079 -0.00079 -3.10456 D15 1.15932 -0.00003 0.00000 -0.00096 -0.00096 1.15836 D16 -3.10282 0.00002 0.00000 0.00011 0.00011 -3.10271 D17 0.62497 0.00005 0.00000 0.00020 0.00020 0.62517 D18 -1.19484 0.00002 0.00000 -0.00008 -0.00008 -1.19492 D19 -0.31574 0.00000 0.00000 0.00013 0.00013 -0.31561 D20 -2.87114 0.00002 0.00000 0.00022 0.00022 -2.87092 D21 1.59224 0.00000 0.00000 -0.00006 -0.00006 1.59218 D22 -1.15915 0.00001 0.00000 0.00072 0.00072 -1.15843 D23 3.10378 0.00001 0.00000 0.00073 0.00073 3.10451 D24 0.95919 0.00000 0.00000 0.00038 0.00038 0.95956 D25 0.98543 0.00002 0.00000 0.00113 0.00113 0.98656 D26 -1.03482 0.00002 0.00000 0.00114 0.00114 -1.03368 D27 3.10377 0.00001 0.00000 0.00079 0.00079 3.10456 D28 3.00552 0.00004 0.00000 0.00130 0.00130 3.00682 D29 0.98527 0.00003 0.00000 0.00131 0.00131 0.98658 D30 -1.15932 0.00003 0.00000 0.00096 0.00096 -1.15836 D31 1.59227 -0.00001 0.00000 -0.00007 -0.00007 1.59220 D32 -1.19481 0.00001 0.00000 -0.00010 -0.00010 -1.19491 D33 -2.87064 0.00000 0.00000 -0.00031 -0.00031 -2.87095 D34 0.62547 0.00002 0.00000 -0.00033 -0.00033 0.62513 D35 -0.31589 0.00001 0.00000 0.00036 0.00036 -0.31553 D36 -3.10297 0.00003 0.00000 0.00034 0.00034 -3.10263 D37 1.19484 -0.00002 0.00000 0.00008 0.00008 1.19492 D38 3.10282 -0.00002 0.00000 -0.00011 -0.00011 3.10271 D39 -0.62497 -0.00005 0.00000 -0.00020 -0.00020 -0.62517 D40 -1.59224 0.00000 0.00000 0.00006 0.00006 -1.59218 D41 0.31574 0.00000 0.00000 -0.00013 -0.00013 0.31561 D42 2.87114 -0.00002 0.00000 -0.00022 -0.00022 2.87092 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001608 0.001800 YES RMS Displacement 0.000497 0.001200 YES Predicted change in Energy=-3.718832D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,14) 2.0197 -DE/DX = 0.0001 ! ! R5 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3893 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,9) 2.0197 -DE/DX = 0.0001 ! ! R10 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R11 R(9,11) 1.076 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3893 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8087 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8956 -DE/DX = 0.0 ! ! A3 A(2,1,14) 96.4515 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.9756 -DE/DX = 0.0 ! ! A5 A(3,1,14) 100.6003 -DE/DX = 0.0 ! ! A6 A(4,1,14) 101.8458 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.1827 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.5195 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1815 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.9777 -DE/DX = 0.0 ! ! A11 A(4,6,8) 118.9126 -DE/DX = 0.0 ! ! A12 A(4,6,9) 101.8492 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8096 -DE/DX = 0.0 ! ! A14 A(7,6,9) 100.5891 -DE/DX = 0.0 ! ! A15 A(8,6,9) 96.4224 -DE/DX = 0.0 ! ! A16 A(6,9,10) 96.4515 -DE/DX = 0.0 ! ! A17 A(6,9,11) 100.6003 -DE/DX = 0.0 ! ! A18 A(6,9,12) 101.8458 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8087 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.8956 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.9756 -DE/DX = 0.0 ! ! A22 A(9,12,13) 118.1827 -DE/DX = 0.0 ! ! A23 A(9,12,14) 120.5195 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.1815 -DE/DX = 0.0 ! ! A25 A(1,14,12) 101.8492 -DE/DX = 0.0 ! ! A26 A(1,14,15) 100.5891 -DE/DX = 0.0 ! ! A27 A(1,14,16) 96.4224 -DE/DX = 0.0 ! ! A28 A(12,14,15) 118.9777 -DE/DX = 0.0 ! ! A29 A(12,14,16) 118.9126 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8096 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.4758 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.8366 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 18.0993 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 177.7869 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -91.2301 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 68.4574 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) 66.4147 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -56.4609 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -172.2036 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) -177.8336 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 59.2908 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -56.4518 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) -54.9574 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) -177.833 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) 66.4244 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -177.7783 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 35.8081 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) -68.4593 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) -18.0905 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -164.5041 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) 91.2286 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) -66.4147 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) 177.8336 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) 54.9574 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) 56.4609 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) -59.2908 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) 177.833 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) 172.2036 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) 56.4518 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) -66.4244 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) 91.2301 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) -68.4574 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) -164.4758 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 35.8366 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -18.0993 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -177.7869 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) 68.4593 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) 177.7783 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) -35.8081 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) -91.2286 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) 18.0905 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) 164.5041 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.063899 -0.066963 -0.034058 2 1 0 0.001520 0.030569 -0.130828 3 1 0 -1.531159 0.757962 0.474834 4 6 0 -1.612669 -1.336562 0.097025 5 1 0 -2.627873 -1.417982 0.443750 6 6 0 -1.062764 -2.416481 -0.582404 7 1 0 -1.529222 -3.381872 -0.491481 8 1 0 0.002660 -2.460171 -0.712685 9 6 0 -1.506841 -1.968939 -2.501229 10 1 0 -2.572260 -2.066470 -2.404459 11 1 0 -1.039581 -2.793863 -3.010121 12 6 0 -0.958071 -0.699339 -2.632312 13 1 0 0.057133 -0.617919 -2.979037 14 6 0 -1.507976 0.380579 -1.952883 15 1 0 -1.041518 1.345971 -2.043806 16 1 0 -2.573400 0.424270 -1.822602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074241 0.000000 3 H 1.076013 1.801397 0.000000 4 C 1.389321 2.127574 2.129885 0.000000 5 H 2.121219 3.056493 2.436899 1.075866 0.000000 6 C 2.412658 2.706413 3.378495 1.389332 2.121216 7 H 3.378518 3.757392 4.251116 2.129929 2.436915 8 H 2.706571 2.557801 3.757550 2.127772 3.056666 9 C 3.146529 3.448476 4.036524 2.676196 3.198932 10 H 3.448476 4.023843 4.165529 2.776869 2.921630 11 H 4.036524 4.165529 5.000202 3.479441 4.042888 12 C 2.676196 2.776869 3.479441 2.878164 3.573072 13 H 3.198932 2.921630 4.042888 3.573072 4.423215 14 C 2.019749 2.391855 2.456983 2.676127 3.198881 15 H 2.456821 2.545131 2.632309 3.479274 4.042757 16 H 2.391400 3.106012 2.544765 2.776419 2.921166 6 7 8 9 10 6 C 0.000000 7 H 1.076025 0.000000 8 H 1.074249 1.801423 0.000000 9 C 2.019749 2.456821 2.391400 0.000000 10 H 2.391855 2.545131 3.106012 1.074241 0.000000 11 H 2.456983 2.632309 2.544765 1.076013 1.801397 12 C 2.676127 3.479274 2.776419 1.389321 2.127574 13 H 3.198881 4.042757 2.921166 2.121219 3.056493 14 C 3.146422 4.036358 3.448184 2.412658 2.706413 15 H 4.036358 5.000006 4.165202 3.378518 3.757392 16 H 3.448184 4.165202 4.023431 2.706571 2.557801 11 12 13 14 15 11 H 0.000000 12 C 2.129885 0.000000 13 H 2.436899 1.075866 0.000000 14 C 3.378495 1.389332 2.121216 0.000000 15 H 4.251116 2.129929 2.436915 1.076025 0.000000 16 H 3.757550 2.127772 3.056666 1.074249 1.801423 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.221471 0.950988 1.233586 2 1 0 1.286890 1.048520 1.136815 3 1 0 -0.245789 1.775912 1.742478 4 6 0 -0.327299 -0.318611 1.364668 5 1 0 -1.342503 -0.400031 1.711393 6 6 0 0.222606 -1.398530 0.685239 7 1 0 -0.243852 -2.363921 0.776162 8 1 0 1.288030 -1.442221 0.554959 9 6 0 -0.221471 -0.950988 -1.233586 10 1 0 -1.286890 -1.048520 -1.136815 11 1 0 0.245789 -1.775912 -1.742478 12 6 0 0.327299 0.318611 -1.364668 13 1 0 1.342503 0.400031 -1.711393 14 6 0 -0.222606 1.398530 -0.685239 15 1 0 0.243852 2.363921 -0.776162 16 1 0 -1.288030 1.442221 -0.554959 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5898423 4.0359077 2.4721558 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10056 -1.03217 -0.95532 -0.87202 Alpha occ. eigenvalues -- -0.76462 -0.74764 -0.65466 -0.63077 -0.60692 Alpha occ. eigenvalues -- -0.57226 -0.52883 -0.50793 -0.50754 -0.50291 Alpha occ. eigenvalues -- -0.47902 -0.33727 -0.28095 Alpha virt. eigenvalues -- 0.14405 0.20696 0.27996 0.28799 0.30963 Alpha virt. eigenvalues -- 0.32792 0.33102 0.34121 0.37749 0.38029 Alpha virt. eigenvalues -- 0.38456 0.38815 0.41872 0.53018 0.53983 Alpha virt. eigenvalues -- 0.57304 0.57359 0.87994 0.88844 0.89389 Alpha virt. eigenvalues -- 0.93602 0.97938 0.98264 1.06946 1.07133 Alpha virt. eigenvalues -- 1.07494 1.09168 1.12139 1.14708 1.20029 Alpha virt. eigenvalues -- 1.26126 1.28950 1.29579 1.31541 1.33171 Alpha virt. eigenvalues -- 1.34294 1.38372 1.40636 1.41955 1.43379 Alpha virt. eigenvalues -- 1.45961 1.48813 1.61277 1.62732 1.67702 Alpha virt. eigenvalues -- 1.77743 1.95883 2.00092 2.28249 2.30824 Alpha virt. eigenvalues -- 2.75375 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373464 0.397081 0.387631 0.438417 -0.042401 -0.112771 2 H 0.397081 0.474353 -0.024087 -0.049659 0.002273 0.000553 3 H 0.387631 -0.024087 0.471823 -0.044523 -0.002383 0.003387 4 C 0.438417 -0.049659 -0.044523 5.303914 0.407724 0.438461 5 H -0.042401 0.002273 -0.002383 0.407724 0.468750 -0.042401 6 C -0.112771 0.000553 0.003387 0.438461 -0.042401 5.373392 7 H 0.003386 -0.000042 -0.000062 -0.044520 -0.002382 0.387627 8 H 0.000557 0.001847 -0.000042 -0.049628 0.002271 0.397079 9 C -0.018426 0.000460 0.000187 -0.055919 0.000219 0.093265 10 H 0.000460 -0.000005 -0.000011 -0.006395 0.000398 -0.021040 11 H 0.000187 -0.000011 0.000000 0.001088 -0.000016 -0.010542 12 C -0.055919 -0.006395 0.001088 -0.052844 0.000011 -0.055932 13 H 0.000219 0.000398 -0.000016 0.000011 0.000004 0.000221 14 C 0.093265 -0.021040 -0.010542 -0.055932 0.000221 -0.018428 15 H -0.010545 -0.000565 -0.000294 0.001088 -0.000016 0.000187 16 H -0.021067 0.000961 -0.000565 -0.006402 0.000399 0.000461 7 8 9 10 11 12 1 C 0.003386 0.000557 -0.018426 0.000460 0.000187 -0.055919 2 H -0.000042 0.001847 0.000460 -0.000005 -0.000011 -0.006395 3 H -0.000062 -0.000042 0.000187 -0.000011 0.000000 0.001088 4 C -0.044520 -0.049628 -0.055919 -0.006395 0.001088 -0.052844 5 H -0.002382 0.002271 0.000219 0.000398 -0.000016 0.000011 6 C 0.387627 0.397079 0.093265 -0.021040 -0.010542 -0.055932 7 H 0.471808 -0.024084 -0.010545 -0.000565 -0.000294 0.001088 8 H -0.024084 0.474332 -0.021067 0.000961 -0.000565 -0.006402 9 C -0.010545 -0.021067 5.373464 0.397081 0.387631 0.438417 10 H -0.000565 0.000961 0.397081 0.474353 -0.024087 -0.049659 11 H -0.000294 -0.000565 0.387631 -0.024087 0.471823 -0.044523 12 C 0.001088 -0.006402 0.438417 -0.049659 -0.044523 5.303914 13 H -0.000016 0.000399 -0.042401 0.002273 -0.002383 0.407724 14 C 0.000187 0.000461 -0.112771 0.000553 0.003387 0.438461 15 H 0.000000 -0.000011 0.003386 -0.000042 -0.000062 -0.044520 16 H -0.000011 -0.000005 0.000557 0.001847 -0.000042 -0.049628 13 14 15 16 1 C 0.000219 0.093265 -0.010545 -0.021067 2 H 0.000398 -0.021040 -0.000565 0.000961 3 H -0.000016 -0.010542 -0.000294 -0.000565 4 C 0.000011 -0.055932 0.001088 -0.006402 5 H 0.000004 0.000221 -0.000016 0.000399 6 C 0.000221 -0.018428 0.000187 0.000461 7 H -0.000016 0.000187 0.000000 -0.000011 8 H 0.000399 0.000461 -0.000011 -0.000005 9 C -0.042401 -0.112771 0.003386 0.000557 10 H 0.002273 0.000553 -0.000042 0.001847 11 H -0.002383 0.003387 -0.000062 -0.000042 12 C 0.407724 0.438461 -0.044520 -0.049628 13 H 0.468750 -0.042401 -0.002382 0.002271 14 C -0.042401 5.373392 0.387627 0.397079 15 H -0.002382 0.387627 0.471808 -0.024084 16 H 0.002271 0.397079 -0.024084 0.474332 Mulliken charges: 1 1 C -0.433539 2 H 0.223877 3 H 0.218412 4 C -0.224880 5 H 0.207330 6 C -0.433519 7 H 0.218424 8 H 0.223895 9 C -0.433539 10 H 0.223877 11 H 0.218412 12 C -0.224880 13 H 0.207330 14 C -0.433519 15 H 0.218424 16 H 0.223895 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008750 4 C -0.017550 6 C 0.008800 9 C 0.008750 12 C -0.017550 14 C 0.008800 Electronic spatial extent (au): = 569.8108 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7424 YY= -36.1006 ZZ= -44.0518 XY= 0.3985 XZ= -1.7115 YZ= 1.9629 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2226 YY= 2.8643 ZZ= -5.0869 XY= 0.3985 XZ= -1.7115 YZ= 1.9629 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -86.4458 YYYY= -311.2066 ZZZZ= -398.6698 XXXY= -0.4116 XXXZ= 2.0068 YYYX= 1.7461 YYYZ= 6.4118 ZZZX= -6.5062 ZZZY= 15.1592 XXYY= -68.8061 XXZZ= -72.5381 YYZZ= -113.8471 XXYZ= 0.9245 YYXZ= -2.3964 ZZXY= 0.4017 N-N= 2.317725540938D+02 E-N=-1.001885985780D+03 KE= 2.312268319447D+02 Symmetry AG KE= 1.142142340670D+02 Symmetry AU KE= 1.170125978777D+02 1|1| IMPERIAL COLLEGE-CHWS-278|FTS|RHF|3-21G|C6H10|JD2613|13-Nov-2015| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Ca rd Required||0,1|C,-1.0638986329,-0.0669627318,-0.0340578905|H,0.00152 00957,0.0305690651,-0.130828145|H,-1.5311590021,0.7579615073,0.4748342 936|C,-1.6126688527,-1.3365618715,0.097024752|H,-2.6278733716,-1.41798 20005,0.4437496514|C,-1.0627640746,-2.4164806215,-0.5824042471|H,-1.52 92217038,-3.3818718294,-0.4914814259|H,0.0026598569,-2.4601712203,-0.7 126848771|C,-1.5068413471,-1.9689385082,-2.5012290895|H,-2.5722600757, -2.0664703051,-2.404458835|H,-1.0395809779,-2.7938627473,-3.0101212736 |C,-0.9580711273,-0.6993393685,-2.632311732|H,0.0571333916,-0.61791923 95,-2.9790366314|C,-1.5079759054,0.3805793815,-1.9528827329|H,-1.04151 82762,1.3459705894,-2.0438055541|H,-2.5733998369,0.4242699803,-1.82260 21029||Version=EM64W-G09RevD.01|State=1-AG|HF=-231.6193221|RMSD=8.342e -009|RMSF=3.837e-005|Dipole=0.,0.,0.|Quadrupole=1.6524234,2.1295576,-3 .7819809,0.2963092,-1.2724268,1.4593682|PG=CI [X(C6H10)]||@ LET US REMEMBER, PLEASE, THAT THE SEARCH FOR THE CONSTITUTION OF THE WORLD IS ONE OF THE GREATEST AND NOBLEST PROBLEMS PRESENTED BY NATURE. -- GALILEO Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 13 14:19:51 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\day two\TS_optFreq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0638986329,-0.0669627318,-0.0340578905 H,0,0.0015200957,0.0305690651,-0.130828145 H,0,-1.5311590021,0.7579615073,0.4748342936 C,0,-1.6126688527,-1.3365618715,0.097024752 H,0,-2.6278733716,-1.4179820005,0.4437496514 C,0,-1.0627640746,-2.4164806215,-0.5824042471 H,0,-1.5292217038,-3.3818718294,-0.4914814259 H,0,0.0026598569,-2.4601712203,-0.7126848771 C,0,-1.5068413471,-1.9689385082,-2.5012290895 H,0,-2.5722600757,-2.0664703051,-2.404458835 H,0,-1.0395809779,-2.7938627473,-3.0101212736 C,0,-0.9580711273,-0.6993393685,-2.632311732 H,0,0.0571333916,-0.6179192395,-2.9790366314 C,0,-1.5079759054,0.3805793815,-1.9528827329 H,0,-1.0415182762,1.3459705894,-2.0438055541 H,0,-2.5733998369,0.4242699803,-1.8226021029 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.0197 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,9) 2.0197 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8087 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8956 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 96.4515 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.9756 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 100.6003 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 101.8458 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 118.1827 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.5195 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.1815 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.9777 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 118.9126 calculate D2E/DX2 analytically ! ! A12 A(4,6,9) 101.8492 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8096 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 100.5891 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 96.4224 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 96.4515 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 100.6003 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 101.8458 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.8087 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 118.8956 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 118.9756 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 118.1827 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 120.5195 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 118.1815 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 101.8492 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 100.5891 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 96.4224 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 118.9777 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 118.9126 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8096 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 164.4758 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -35.8366 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 18.0993 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 177.7869 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -91.2301 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 68.4574 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,12) 66.4147 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) -56.4609 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) -172.2036 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,12) -177.8336 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) 59.2908 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) -56.4518 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) -54.9574 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) -177.833 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) 66.4244 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -177.7783 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 35.8081 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,9) -68.4593 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) -18.0905 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) -164.5041 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,9) 91.2286 calculate D2E/DX2 analytically ! ! D22 D(4,6,9,10) -66.4147 calculate D2E/DX2 analytically ! ! D23 D(4,6,9,11) 177.8336 calculate D2E/DX2 analytically ! ! D24 D(4,6,9,12) 54.9574 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,10) 56.4609 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,11) -59.2908 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,12) 177.833 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,10) 172.2036 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,11) 56.4518 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,12) -66.4244 calculate D2E/DX2 analytically ! ! D31 D(6,9,12,13) 91.2301 calculate D2E/DX2 analytically ! ! D32 D(6,9,12,14) -68.4574 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) -164.4758 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) 35.8366 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) -18.0993 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) -177.7869 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,1) 68.4593 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) 177.7783 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) -35.8081 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,1) -91.2286 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) 18.0905 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) 164.5041 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 -1.063899 -0.066963 -0.034058 2 1 0 0.001520 0.030569 -0.130828 3 1 0 -1.531159 0.757962 0.474834 4 6 0 -1.612669 -1.336562 0.097025 5 1 0 -2.627873 -1.417982 0.443750 6 6 0 -1.062764 -2.416481 -0.582404 7 1 0 -1.529222 -3.381872 -0.491481 8 1 0 0.002660 -2.460171 -0.712685 9 6 0 -1.506841 -1.968939 -2.501229 10 1 0 -2.572260 -2.066470 -2.404459 11 1 0 -1.039581 -2.793863 -3.010121 12 6 0 -0.958071 -0.699339 -2.632312 13 1 0 0.057133 -0.617919 -2.979037 14 6 0 -1.507976 0.380579 -1.952883 15 1 0 -1.041518 1.345971 -2.043806 16 1 0 -2.573400 0.424270 -1.822602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074241 0.000000 3 H 1.076013 1.801397 0.000000 4 C 1.389321 2.127574 2.129885 0.000000 5 H 2.121219 3.056493 2.436899 1.075866 0.000000 6 C 2.412658 2.706413 3.378495 1.389332 2.121216 7 H 3.378518 3.757392 4.251116 2.129929 2.436915 8 H 2.706571 2.557801 3.757550 2.127772 3.056666 9 C 3.146529 3.448476 4.036524 2.676196 3.198932 10 H 3.448476 4.023843 4.165529 2.776869 2.921630 11 H 4.036524 4.165529 5.000202 3.479441 4.042888 12 C 2.676196 2.776869 3.479441 2.878164 3.573072 13 H 3.198932 2.921630 4.042888 3.573072 4.423215 14 C 2.019749 2.391855 2.456983 2.676127 3.198881 15 H 2.456821 2.545131 2.632309 3.479274 4.042757 16 H 2.391400 3.106012 2.544765 2.776419 2.921166 6 7 8 9 10 6 C 0.000000 7 H 1.076025 0.000000 8 H 1.074249 1.801423 0.000000 9 C 2.019749 2.456821 2.391400 0.000000 10 H 2.391855 2.545131 3.106012 1.074241 0.000000 11 H 2.456983 2.632309 2.544765 1.076013 1.801397 12 C 2.676127 3.479274 2.776419 1.389321 2.127574 13 H 3.198881 4.042757 2.921166 2.121219 3.056493 14 C 3.146422 4.036358 3.448184 2.412658 2.706413 15 H 4.036358 5.000006 4.165202 3.378518 3.757392 16 H 3.448184 4.165202 4.023431 2.706571 2.557801 11 12 13 14 15 11 H 0.000000 12 C 2.129885 0.000000 13 H 2.436899 1.075866 0.000000 14 C 3.378495 1.389332 2.121216 0.000000 15 H 4.251116 2.129929 2.436915 1.076025 0.000000 16 H 3.757550 2.127772 3.056666 1.074249 1.801423 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.221471 0.950988 1.233586 2 1 0 1.286890 1.048520 1.136815 3 1 0 -0.245789 1.775912 1.742478 4 6 0 -0.327299 -0.318611 1.364668 5 1 0 -1.342503 -0.400031 1.711393 6 6 0 0.222606 -1.398530 0.685239 7 1 0 -0.243852 -2.363921 0.776162 8 1 0 1.288030 -1.442221 0.554959 9 6 0 -0.221471 -0.950988 -1.233586 10 1 0 -1.286890 -1.048520 -1.136815 11 1 0 0.245789 -1.775912 -1.742478 12 6 0 0.327299 0.318611 -1.364668 13 1 0 1.342503 0.400031 -1.711393 14 6 0 -0.222606 1.398530 -0.685239 15 1 0 0.243852 2.363921 -0.776162 16 1 0 -1.288030 1.442221 -0.554959 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5898423 4.0359077 2.4721558 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7725540938 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\day two\TS_optFreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322081 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=5785819. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.67D+01 3.43D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.58D+00 5.32D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.62D-01 1.66D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 7.15D-03 2.71D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.08D-04 3.17D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.89D-06 8.37D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.41D-08 6.47D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 3.82D-10 5.33D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.47D-12 6.60D-07. 1 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.65D-14 1.06D-07. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 28 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.49D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 5.21D-02 8.20D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 2.18D-03 1.51D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 5.40D-05 1.17D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 7.91D-07 1.70D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 9.43D-09 2.24D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 7.64D-11 1.88D-06. 23 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 5.30D-13 9.50D-08. 3 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 2.95D-15 6.63D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 170 with 27 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10056 -1.03217 -0.95532 -0.87202 Alpha occ. eigenvalues -- -0.76462 -0.74764 -0.65466 -0.63077 -0.60692 Alpha occ. eigenvalues -- -0.57226 -0.52883 -0.50793 -0.50754 -0.50291 Alpha occ. eigenvalues -- -0.47902 -0.33727 -0.28095 Alpha virt. eigenvalues -- 0.14405 0.20696 0.27996 0.28799 0.30963 Alpha virt. eigenvalues -- 0.32792 0.33102 0.34121 0.37749 0.38029 Alpha virt. eigenvalues -- 0.38456 0.38815 0.41872 0.53018 0.53983 Alpha virt. eigenvalues -- 0.57304 0.57359 0.87994 0.88844 0.89389 Alpha virt. eigenvalues -- 0.93602 0.97938 0.98264 1.06946 1.07133 Alpha virt. eigenvalues -- 1.07494 1.09168 1.12139 1.14708 1.20029 Alpha virt. eigenvalues -- 1.26126 1.28950 1.29579 1.31541 1.33171 Alpha virt. eigenvalues -- 1.34294 1.38372 1.40636 1.41955 1.43379 Alpha virt. eigenvalues -- 1.45961 1.48813 1.61277 1.62732 1.67702 Alpha virt. eigenvalues -- 1.77743 1.95883 2.00092 2.28249 2.30824 Alpha virt. eigenvalues -- 2.75375 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373464 0.397081 0.387631 0.438417 -0.042401 -0.112771 2 H 0.397081 0.474353 -0.024087 -0.049659 0.002273 0.000553 3 H 0.387631 -0.024087 0.471823 -0.044523 -0.002383 0.003387 4 C 0.438417 -0.049659 -0.044523 5.303914 0.407724 0.438461 5 H -0.042401 0.002273 -0.002383 0.407724 0.468750 -0.042401 6 C -0.112771 0.000553 0.003387 0.438461 -0.042401 5.373392 7 H 0.003386 -0.000042 -0.000062 -0.044520 -0.002382 0.387627 8 H 0.000557 0.001847 -0.000042 -0.049628 0.002271 0.397079 9 C -0.018426 0.000460 0.000187 -0.055919 0.000219 0.093265 10 H 0.000460 -0.000005 -0.000011 -0.006395 0.000398 -0.021040 11 H 0.000187 -0.000011 0.000000 0.001088 -0.000016 -0.010542 12 C -0.055919 -0.006395 0.001088 -0.052844 0.000011 -0.055932 13 H 0.000219 0.000398 -0.000016 0.000011 0.000004 0.000221 14 C 0.093265 -0.021040 -0.010542 -0.055932 0.000221 -0.018428 15 H -0.010545 -0.000565 -0.000294 0.001088 -0.000016 0.000187 16 H -0.021067 0.000961 -0.000565 -0.006402 0.000399 0.000461 7 8 9 10 11 12 1 C 0.003386 0.000557 -0.018426 0.000460 0.000187 -0.055919 2 H -0.000042 0.001847 0.000460 -0.000005 -0.000011 -0.006395 3 H -0.000062 -0.000042 0.000187 -0.000011 0.000000 0.001088 4 C -0.044520 -0.049628 -0.055919 -0.006395 0.001088 -0.052844 5 H -0.002382 0.002271 0.000219 0.000398 -0.000016 0.000011 6 C 0.387627 0.397079 0.093265 -0.021040 -0.010542 -0.055932 7 H 0.471808 -0.024084 -0.010545 -0.000565 -0.000294 0.001088 8 H -0.024084 0.474332 -0.021067 0.000961 -0.000565 -0.006402 9 C -0.010545 -0.021067 5.373464 0.397081 0.387631 0.438417 10 H -0.000565 0.000961 0.397081 0.474353 -0.024087 -0.049659 11 H -0.000294 -0.000565 0.387631 -0.024087 0.471823 -0.044523 12 C 0.001088 -0.006402 0.438417 -0.049659 -0.044523 5.303914 13 H -0.000016 0.000399 -0.042401 0.002273 -0.002383 0.407724 14 C 0.000187 0.000461 -0.112771 0.000553 0.003387 0.438461 15 H 0.000000 -0.000011 0.003386 -0.000042 -0.000062 -0.044520 16 H -0.000011 -0.000005 0.000557 0.001847 -0.000042 -0.049628 13 14 15 16 1 C 0.000219 0.093265 -0.010545 -0.021067 2 H 0.000398 -0.021040 -0.000565 0.000961 3 H -0.000016 -0.010542 -0.000294 -0.000565 4 C 0.000011 -0.055932 0.001088 -0.006402 5 H 0.000004 0.000221 -0.000016 0.000399 6 C 0.000221 -0.018428 0.000187 0.000461 7 H -0.000016 0.000187 0.000000 -0.000011 8 H 0.000399 0.000461 -0.000011 -0.000005 9 C -0.042401 -0.112771 0.003386 0.000557 10 H 0.002273 0.000553 -0.000042 0.001847 11 H -0.002383 0.003387 -0.000062 -0.000042 12 C 0.407724 0.438461 -0.044520 -0.049628 13 H 0.468750 -0.042401 -0.002382 0.002271 14 C -0.042401 5.373392 0.387627 0.397079 15 H -0.002382 0.387627 0.471808 -0.024084 16 H 0.002271 0.397079 -0.024084 0.474332 Mulliken charges: 1 1 C -0.433539 2 H 0.223877 3 H 0.218412 4 C -0.224880 5 H 0.207330 6 C -0.433519 7 H 0.218424 8 H 0.223895 9 C -0.433539 10 H 0.223877 11 H 0.218412 12 C -0.224880 13 H 0.207330 14 C -0.433519 15 H 0.218424 16 H 0.223895 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008750 4 C -0.017550 6 C 0.008800 9 C 0.008750 12 C -0.017550 14 C 0.008800 APT charges: 1 1 C 0.084390 2 H -0.009743 3 H 0.018025 4 C -0.212750 5 H 0.027434 6 C 0.084291 7 H 0.018056 8 H -0.009703 9 C 0.084390 10 H -0.009743 11 H 0.018025 12 C -0.212750 13 H 0.027434 14 C 0.084291 15 H 0.018056 16 H -0.009703 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092672 4 C -0.185316 6 C 0.092644 9 C 0.092672 12 C -0.185316 14 C 0.092644 Electronic spatial extent (au): = 569.8108 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7424 YY= -36.1006 ZZ= -44.0518 XY= 0.3985 XZ= -1.7115 YZ= 1.9629 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2226 YY= 2.8643 ZZ= -5.0869 XY= 0.3985 XZ= -1.7115 YZ= 1.9629 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -86.4458 YYYY= -311.2066 ZZZZ= -398.6698 XXXY= -0.4116 XXXZ= 2.0068 YYYX= 1.7461 YYYZ= 6.4118 ZZZX= -6.5062 ZZZY= 15.1592 XXYY= -68.8061 XXZZ= -72.5381 YYZZ= -113.8471 XXYZ= 0.9245 YYXZ= -2.3964 ZZXY= 0.4017 N-N= 2.317725540938D+02 E-N=-1.001885985420D+03 KE= 2.312268318181D+02 Symmetry AG KE= 1.142142340109D+02 Symmetry AU KE= 1.170125978071D+02 Exact polarizability: 50.188 1.425 70.564 -6.148 1.596 64.098 Approx polarizability: 46.420 1.813 68.878 -7.819 1.295 63.624 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -818.1154 -5.0417 -3.4410 -0.0007 -0.0005 -0.0004 Low frequencies --- 7.0114 209.7098 396.4056 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4732779 2.8429672 7.7596074 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 AU AU AG Frequencies -- -818.1154 209.7098 396.4056 Red. masses -- 9.8837 2.2189 6.7667 Frc consts -- 3.8976 0.0575 0.6265 IR Inten -- 5.8915 1.5770 0.0000 Raman Activ -- 0.0000 0.0000 16.8549 Depolar (P) -- 0.0000 0.0000 0.3862 Depolar (U) -- 0.0000 0.0000 0.5572 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.16 -0.41 0.15 -0.02 -0.04 0.03 -0.07 0.32 2 1 0.05 0.00 0.21 0.15 -0.16 -0.20 0.01 -0.05 0.15 3 1 0.04 -0.02 0.00 0.33 0.05 0.01 0.01 -0.04 0.24 4 6 0.00 -0.13 -0.03 0.00 0.06 0.01 0.01 -0.04 0.19 5 1 0.00 -0.05 -0.01 0.00 0.21 0.05 0.03 -0.06 0.25 6 6 0.05 -0.03 0.44 -0.15 -0.03 0.03 0.03 -0.08 0.32 7 1 -0.04 -0.02 -0.01 -0.33 0.05 0.02 0.01 -0.07 0.24 8 1 -0.05 0.09 -0.19 -0.15 -0.23 0.11 0.01 -0.02 0.16 9 6 -0.05 0.16 -0.41 0.15 -0.02 -0.04 -0.03 0.07 -0.32 10 1 0.05 0.00 0.21 0.15 -0.16 -0.20 -0.01 0.05 -0.15 11 1 0.04 -0.02 0.00 0.33 0.05 0.01 -0.01 0.04 -0.24 12 6 0.00 -0.13 -0.03 0.00 0.06 0.01 -0.01 0.04 -0.19 13 1 0.00 -0.05 -0.01 0.00 0.21 0.05 -0.03 0.06 -0.25 14 6 0.05 -0.03 0.44 -0.15 -0.03 0.03 -0.03 0.08 -0.32 15 1 -0.04 -0.02 -0.01 -0.33 0.05 0.02 -0.01 0.07 -0.24 16 1 -0.05 0.09 -0.19 -0.15 -0.23 0.11 -0.01 0.02 -0.16 4 5 6 AG AU AG Frequencies -- 419.3519 421.9593 496.9702 Red. masses -- 4.3784 1.9979 1.8039 Frc consts -- 0.4537 0.2096 0.2625 IR Inten -- 0.0000 6.3610 0.0000 Raman Activ -- 17.1962 0.0000 3.8822 Depolar (P) -- 0.7500 0.0000 0.5421 Depolar (U) -- 0.8571 0.0000 0.7031 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.12 0.23 0.06 -0.06 0.04 -0.06 0.09 0.02 2 1 0.03 0.16 0.30 0.09 -0.28 0.12 -0.08 0.34 0.10 3 1 -0.05 0.10 0.19 0.16 0.02 -0.01 -0.28 -0.04 0.03 4 6 0.00 0.12 0.03 -0.14 0.02 -0.09 0.11 0.00 0.01 5 1 0.00 0.10 0.02 -0.24 0.09 -0.37 0.14 -0.02 0.10 6 6 -0.03 0.21 -0.15 0.06 0.04 0.06 -0.06 -0.09 -0.02 7 1 0.05 0.17 -0.12 0.16 -0.01 -0.02 -0.28 0.02 0.05 8 1 -0.03 0.28 -0.20 0.09 0.19 0.23 -0.08 -0.35 -0.06 9 6 -0.03 -0.12 -0.23 0.06 -0.06 0.04 0.06 -0.09 -0.02 10 1 -0.03 -0.16 -0.30 0.09 -0.28 0.12 0.08 -0.34 -0.10 11 1 0.05 -0.10 -0.19 0.16 0.02 -0.01 0.28 0.04 -0.03 12 6 0.00 -0.12 -0.03 -0.14 0.02 -0.09 -0.11 0.00 -0.01 13 1 0.00 -0.10 -0.02 -0.24 0.09 -0.37 -0.14 0.02 -0.10 14 6 0.03 -0.21 0.15 0.06 0.04 0.06 0.06 0.09 0.02 15 1 -0.05 -0.17 0.12 0.16 -0.01 -0.02 0.28 -0.02 -0.05 16 1 0.03 -0.28 0.20 0.09 0.19 0.23 0.08 0.35 0.06 7 8 9 AU AG AU Frequencies -- 528.2847 575.1842 876.1857 Red. masses -- 1.5771 2.6371 1.6039 Frc consts -- 0.2593 0.5140 0.7254 IR Inten -- 1.2971 0.0000 172.3488 Raman Activ -- 0.0000 36.2260 0.0000 Depolar (P) -- 0.0000 0.7496 0.0000 Depolar (U) -- 0.0000 0.8569 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.06 -0.08 -0.03 -0.08 -0.01 0.01 0.05 2 1 0.00 -0.22 -0.25 -0.09 -0.08 -0.14 -0.03 0.00 -0.15 3 1 0.24 0.03 0.01 0.02 0.02 -0.05 0.10 -0.11 0.35 4 6 -0.05 -0.02 0.09 -0.02 -0.05 0.21 -0.01 0.03 -0.15 5 1 0.05 -0.08 0.35 0.11 -0.13 0.57 0.17 -0.08 0.33 6 6 0.00 0.08 -0.03 -0.08 0.06 -0.05 -0.01 -0.03 0.04 7 1 0.24 -0.03 0.00 0.02 0.01 -0.06 0.10 -0.06 0.36 8 1 0.00 0.31 -0.12 -0.09 0.13 -0.09 -0.03 0.06 -0.13 9 6 0.00 -0.06 -0.06 0.08 0.03 0.08 -0.01 0.01 0.05 10 1 0.00 -0.22 -0.25 0.09 0.08 0.14 -0.03 0.00 -0.15 11 1 0.24 0.03 0.01 -0.02 -0.02 0.05 0.10 -0.11 0.35 12 6 -0.05 -0.02 0.09 0.02 0.05 -0.21 -0.01 0.03 -0.15 13 1 0.05 -0.08 0.35 -0.11 0.13 -0.57 0.17 -0.08 0.33 14 6 0.00 0.08 -0.03 0.08 -0.06 0.05 -0.01 -0.03 0.04 15 1 0.24 -0.03 0.00 -0.02 -0.01 0.06 0.10 -0.06 0.36 16 1 0.00 0.31 -0.12 0.09 -0.13 0.09 -0.03 0.06 -0.13 10 11 12 AG AU AG Frequencies -- 876.5838 905.5529 909.8951 Red. masses -- 1.3915 1.1816 1.1448 Frc consts -- 0.6300 0.5709 0.5584 IR Inten -- 0.0000 30.2909 0.0000 Raman Activ -- 9.7461 0.0000 0.7394 Depolar (P) -- 0.7220 0.0000 0.7500 Depolar (U) -- 0.8386 0.0000 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.01 -0.01 -0.03 -0.03 -0.04 0.02 0.02 2 1 0.03 0.02 0.15 -0.04 0.07 -0.17 -0.06 -0.12 -0.33 3 1 -0.15 0.05 -0.31 -0.15 0.12 -0.41 0.25 0.05 0.23 4 6 0.05 -0.03 0.11 0.00 0.06 0.01 0.00 0.02 0.00 5 1 -0.15 0.10 -0.41 0.00 0.11 0.03 0.00 -0.06 -0.01 6 6 0.02 0.04 0.00 0.01 -0.04 0.01 0.04 0.03 -0.01 7 1 -0.14 0.09 -0.30 0.15 -0.08 0.42 -0.25 0.15 -0.19 8 1 0.03 -0.09 0.12 0.04 -0.01 0.18 0.06 -0.26 0.24 9 6 -0.02 0.03 0.01 -0.01 -0.03 -0.03 0.04 -0.02 -0.02 10 1 -0.03 -0.02 -0.15 -0.04 0.07 -0.17 0.06 0.12 0.33 11 1 0.15 -0.05 0.31 -0.15 0.12 -0.41 -0.25 -0.05 -0.23 12 6 -0.05 0.03 -0.11 0.00 0.06 0.01 0.00 -0.02 0.00 13 1 0.15 -0.10 0.41 0.00 0.11 0.03 0.00 0.06 0.01 14 6 -0.02 -0.04 0.00 0.01 -0.04 0.01 -0.04 -0.03 0.01 15 1 0.14 -0.09 0.30 0.15 -0.08 0.42 0.25 -0.15 0.19 16 1 -0.03 0.09 -0.12 0.04 -0.01 0.18 -0.06 0.26 -0.24 13 14 15 AU AG AU Frequencies -- 1019.3928 1087.0607 1097.1277 Red. masses -- 1.2975 1.9488 1.2735 Frc consts -- 0.7944 1.3568 0.9032 IR Inten -- 3.4495 0.0000 38.2298 Raman Activ -- 0.0000 36.5987 0.0000 Depolar (P) -- 0.0000 0.1282 0.0000 Depolar (U) -- 0.0000 0.2273 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.01 0.00 0.02 -0.13 0.00 -0.02 0.06 0.02 2 1 0.09 0.23 0.30 -0.01 0.09 0.00 -0.04 -0.02 -0.26 3 1 -0.22 -0.14 -0.06 -0.28 -0.18 -0.20 0.20 0.11 0.15 4 6 0.00 -0.02 0.00 0.01 0.02 -0.10 0.03 -0.01 0.04 5 1 0.00 0.19 0.05 0.17 -0.08 0.33 -0.14 0.10 -0.42 6 6 -0.08 -0.01 -0.01 0.02 0.11 0.06 -0.02 -0.06 -0.01 7 1 0.22 -0.15 -0.01 -0.28 0.25 -0.10 0.20 -0.16 0.09 8 1 -0.09 0.34 -0.17 -0.01 -0.08 -0.04 -0.04 0.13 -0.22 9 6 0.08 -0.01 0.00 -0.02 0.13 0.00 -0.02 0.06 0.02 10 1 0.09 0.23 0.30 0.01 -0.09 0.00 -0.04 -0.02 -0.26 11 1 -0.22 -0.14 -0.06 0.28 0.18 0.20 0.20 0.11 0.15 12 6 0.00 -0.02 0.00 -0.01 -0.02 0.10 0.03 -0.01 0.04 13 1 0.00 0.19 0.05 -0.17 0.08 -0.33 -0.14 0.10 -0.42 14 6 -0.08 -0.01 -0.01 -0.02 -0.11 -0.06 -0.02 -0.06 -0.01 15 1 0.22 -0.15 -0.01 0.28 -0.25 0.10 0.20 -0.16 0.09 16 1 -0.09 0.34 -0.17 0.01 0.08 0.04 -0.04 0.13 -0.22 16 17 18 AG AU AU Frequencies -- 1107.5398 1135.3115 1137.5461 Red. masses -- 1.0523 1.7034 1.0263 Frc consts -- 0.7605 1.2936 0.7824 IR Inten -- 0.0000 4.3202 2.7866 Raman Activ -- 3.5594 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0000 Depolar (U) -- 0.8571 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.01 0.02 0.10 0.04 0.01 0.01 0.02 2 1 0.02 -0.30 0.16 0.04 -0.03 0.04 0.06 -0.25 0.31 3 1 0.11 0.21 -0.21 0.11 0.33 -0.24 0.06 0.17 -0.20 4 6 0.00 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 0.00 5 1 0.00 -0.25 -0.06 0.05 -0.08 0.31 0.00 -0.16 -0.04 6 6 0.03 0.01 -0.01 0.02 -0.11 -0.01 -0.01 0.02 -0.01 7 1 -0.11 0.10 0.28 0.10 -0.19 -0.36 -0.06 0.07 0.26 8 1 -0.02 -0.19 -0.28 0.04 0.01 0.04 -0.06 -0.09 -0.39 9 6 0.03 -0.01 -0.01 0.02 0.10 0.04 0.01 0.01 0.02 10 1 -0.02 0.30 -0.16 0.04 -0.03 0.04 0.06 -0.25 0.31 11 1 -0.11 -0.21 0.21 0.11 0.33 -0.24 0.06 0.17 -0.20 12 6 0.00 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 0.00 13 1 0.00 0.25 0.06 0.05 -0.08 0.31 0.00 -0.16 -0.04 14 6 -0.03 -0.01 0.01 0.02 -0.11 -0.01 -0.01 0.02 -0.01 15 1 0.11 -0.10 -0.28 0.10 -0.19 -0.36 -0.06 0.07 0.26 16 1 0.02 0.19 0.28 0.04 0.01 0.04 -0.06 -0.09 -0.39 19 20 21 AG AG AG Frequencies -- 1165.0585 1222.1819 1247.6740 Red. masses -- 1.2574 1.1708 1.2330 Frc consts -- 1.0055 1.0304 1.1309 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 21.0400 12.6969 7.7096 Depolar (P) -- 0.6656 0.0875 0.7500 Depolar (U) -- 0.7992 0.1609 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.04 -0.04 -0.03 0.02 -0.02 0.03 -0.06 2 1 0.00 -0.04 0.16 -0.10 0.07 -0.43 0.04 -0.12 0.31 3 1 -0.02 -0.28 0.34 -0.01 -0.03 0.03 0.08 -0.14 0.32 4 6 0.04 -0.01 0.03 0.04 0.00 0.00 0.00 0.02 0.00 5 1 -0.04 0.04 -0.19 -0.06 0.06 -0.27 0.00 -0.01 0.00 6 6 -0.02 0.06 -0.02 -0.04 0.02 0.03 0.02 0.00 0.07 7 1 -0.02 0.10 0.43 -0.01 0.01 0.04 -0.08 0.02 -0.35 8 1 0.00 -0.03 0.16 -0.10 0.13 -0.42 -0.04 0.03 -0.34 9 6 0.02 0.05 0.04 0.04 0.03 -0.02 0.02 -0.03 0.06 10 1 0.00 0.04 -0.16 0.10 -0.07 0.43 -0.04 0.12 -0.31 11 1 0.02 0.28 -0.34 0.01 0.03 -0.03 -0.08 0.14 -0.32 12 6 -0.04 0.01 -0.03 -0.04 0.00 0.00 0.00 -0.02 0.00 13 1 0.04 -0.04 0.19 0.06 -0.06 0.27 0.00 0.01 0.00 14 6 0.02 -0.06 0.02 0.04 -0.02 -0.03 -0.02 0.00 -0.07 15 1 0.02 -0.10 -0.43 0.01 -0.01 -0.04 0.08 -0.02 0.35 16 1 0.00 0.03 -0.16 0.10 -0.13 0.42 0.04 -0.03 0.34 22 23 24 AU AU AG Frequencies -- 1267.4466 1367.8832 1391.2813 Red. masses -- 1.3419 1.4594 1.8704 Frc consts -- 1.2701 1.6088 2.1331 IR Inten -- 6.2274 2.9524 0.0000 Raman Activ -- 0.0000 0.0000 23.8975 Depolar (P) -- 0.0000 0.0000 0.2112 Depolar (U) -- 0.0000 0.0000 0.3488 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 -0.06 -0.06 -0.04 -0.02 -0.08 -0.01 0.02 2 1 0.05 -0.17 0.37 -0.03 -0.23 0.15 -0.03 -0.42 0.10 3 1 0.13 -0.03 0.24 -0.02 -0.12 0.12 0.06 0.12 -0.09 4 6 0.01 -0.01 0.03 0.00 0.10 0.02 0.14 0.01 -0.06 5 1 0.00 -0.01 0.02 0.00 0.51 0.12 0.17 0.00 -0.01 6 6 -0.02 -0.03 -0.08 0.06 -0.05 0.00 -0.08 0.00 0.02 7 1 0.13 -0.08 0.22 0.02 -0.05 -0.16 0.06 -0.07 -0.14 8 1 0.05 -0.02 0.41 0.03 -0.14 -0.23 -0.03 0.33 0.27 9 6 -0.02 0.06 -0.06 -0.06 -0.04 -0.02 0.08 0.01 -0.02 10 1 0.05 -0.17 0.37 -0.03 -0.23 0.15 0.03 0.42 -0.10 11 1 0.13 -0.03 0.24 -0.02 -0.12 0.12 -0.06 -0.12 0.09 12 6 0.01 -0.01 0.03 0.00 0.10 0.02 -0.14 -0.01 0.06 13 1 0.00 -0.01 0.02 0.00 0.51 0.12 -0.17 0.00 0.01 14 6 -0.02 -0.03 -0.08 0.06 -0.05 0.00 0.08 0.00 -0.02 15 1 0.13 -0.08 0.22 0.02 -0.05 -0.16 -0.06 0.07 0.14 16 1 0.05 -0.02 0.41 0.03 -0.14 -0.23 0.03 -0.33 -0.27 25 26 27 AG AU AU Frequencies -- 1411.9235 1414.2111 1575.3166 Red. masses -- 1.3656 1.9608 1.4008 Frc consts -- 1.6040 2.3105 2.0482 IR Inten -- 0.0000 1.1687 4.8911 Raman Activ -- 26.1051 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0000 Depolar (U) -- 0.8571 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 0.02 -0.08 -0.03 0.03 0.03 -0.01 -0.02 2 1 -0.05 -0.21 0.03 -0.05 -0.40 0.03 0.03 -0.14 -0.03 3 1 -0.06 -0.02 -0.05 0.02 0.13 -0.19 -0.22 -0.21 0.07 4 6 0.00 0.07 0.02 0.15 0.02 -0.06 0.00 0.12 0.03 5 1 0.00 0.60 0.14 0.17 0.01 -0.02 0.00 -0.49 -0.11 6 6 0.05 -0.04 -0.04 -0.08 0.02 0.05 -0.03 -0.02 0.02 7 1 0.06 -0.04 0.04 0.02 -0.04 -0.23 0.22 -0.16 -0.15 8 1 0.05 -0.17 -0.11 -0.05 0.34 0.20 -0.03 -0.14 -0.03 9 6 0.05 0.05 -0.02 -0.08 -0.03 0.03 0.03 -0.01 -0.02 10 1 0.05 0.21 -0.03 -0.05 -0.40 0.03 0.03 -0.14 -0.03 11 1 0.06 0.02 0.05 0.02 0.13 -0.19 -0.22 -0.21 0.07 12 6 0.00 -0.07 -0.02 0.15 0.02 -0.06 0.00 0.12 0.03 13 1 0.00 -0.60 -0.14 0.17 0.01 -0.02 0.00 -0.49 -0.11 14 6 -0.05 0.04 0.04 -0.08 0.02 0.05 -0.03 -0.02 0.02 15 1 -0.06 0.04 -0.04 0.02 -0.04 -0.23 0.22 -0.16 -0.15 16 1 -0.05 0.17 0.11 -0.05 0.34 0.20 -0.03 -0.14 -0.03 28 29 30 AG AU AU Frequencies -- 1606.0726 1677.7263 1679.4550 Red. masses -- 1.2441 1.4317 1.2230 Frc consts -- 1.8908 2.3744 2.0324 IR Inten -- 0.0000 0.2014 11.5003 Raman Activ -- 18.2734 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0000 Depolar (U) -- 0.8571 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 -0.02 -0.07 -0.03 -0.03 -0.06 0.00 2 1 -0.02 0.23 0.14 -0.04 0.31 0.18 -0.05 0.30 0.14 3 1 0.30 0.20 -0.02 0.29 0.07 0.04 0.32 0.16 -0.02 4 6 0.00 -0.10 -0.02 0.00 0.09 0.02 0.02 0.01 -0.02 5 1 0.00 0.29 0.07 0.00 -0.21 -0.05 0.03 0.00 -0.01 6 6 0.02 0.00 0.01 0.03 -0.07 0.00 -0.03 0.05 0.02 7 1 -0.30 0.17 0.10 -0.29 0.08 0.00 0.32 -0.13 -0.09 8 1 0.02 0.27 -0.02 0.04 0.36 -0.03 -0.05 -0.33 0.00 9 6 0.02 0.00 0.01 -0.02 -0.07 -0.03 -0.03 -0.06 0.00 10 1 0.02 -0.23 -0.14 -0.04 0.31 0.18 -0.05 0.30 0.14 11 1 -0.30 -0.20 0.02 0.29 0.07 0.04 0.32 0.16 -0.02 12 6 0.00 0.10 0.02 0.00 0.09 0.02 0.02 0.01 -0.02 13 1 0.00 -0.29 -0.07 0.00 -0.21 -0.05 0.03 0.00 -0.01 14 6 -0.02 0.00 -0.01 0.03 -0.07 0.00 -0.03 0.05 0.02 15 1 0.30 -0.17 -0.10 -0.29 0.08 0.00 0.32 -0.13 -0.09 16 1 -0.02 -0.27 0.02 0.04 0.36 -0.03 -0.05 -0.33 0.00 31 32 33 AG AG AU Frequencies -- 1680.7369 1731.8946 3299.0107 Red. masses -- 1.2184 2.5157 1.0605 Frc consts -- 2.0278 4.4458 6.8001 IR Inten -- 0.0000 0.0000 18.9342 Raman Activ -- 18.7959 3.2870 0.0000 Depolar (P) -- 0.7471 0.7500 0.0000 Depolar (U) -- 0.8552 0.8571 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.00 0.03 0.12 0.01 0.01 0.03 0.01 2 1 0.05 -0.30 -0.14 0.06 -0.30 -0.11 -0.25 -0.02 0.03 3 1 -0.33 -0.16 0.01 -0.22 -0.02 0.01 0.17 -0.29 -0.17 4 6 -0.02 0.00 0.02 0.00 -0.19 -0.05 0.02 0.00 -0.01 5 1 -0.03 0.00 0.02 0.00 0.33 0.08 -0.26 -0.02 0.09 6 6 0.03 -0.05 -0.02 -0.03 0.11 0.05 0.01 -0.03 0.00 7 1 -0.33 0.14 0.08 0.22 -0.02 -0.02 0.17 0.34 -0.03 8 1 0.05 0.33 0.00 -0.06 -0.32 -0.04 -0.26 0.00 0.04 9 6 -0.03 -0.06 0.00 -0.03 -0.12 -0.01 0.01 0.03 0.01 10 1 -0.05 0.30 0.14 -0.06 0.30 0.11 -0.25 -0.02 0.03 11 1 0.33 0.16 -0.01 0.22 0.02 -0.01 0.17 -0.29 -0.17 12 6 0.02 0.00 -0.02 0.00 0.19 0.05 0.02 0.00 -0.01 13 1 0.03 0.00 -0.02 0.00 -0.33 -0.08 -0.26 -0.02 0.09 14 6 -0.03 0.05 0.02 0.03 -0.11 -0.05 0.01 -0.03 0.00 15 1 0.33 -0.14 -0.08 -0.22 0.02 0.02 0.17 0.34 -0.03 16 1 -0.05 -0.33 0.00 0.06 0.32 0.04 -0.26 0.00 0.04 34 35 36 AG AG AU Frequencies -- 3299.5272 3303.8170 3305.9132 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7920 6.8390 6.8069 IR Inten -- 0.0000 0.0000 42.2743 Raman Activ -- 48.9393 148.8998 0.0000 Depolar (P) -- 0.7497 0.2696 0.0000 Depolar (U) -- 0.8570 0.4247 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.01 -0.01 -0.03 -0.01 -0.02 -0.03 -0.01 2 1 -0.32 -0.02 0.04 0.23 0.02 -0.03 0.34 0.02 -0.04 3 1 0.17 -0.29 -0.17 -0.16 0.27 0.16 -0.17 0.28 0.17 4 6 0.00 0.00 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.36 0.03 -0.13 0.00 0.00 0.00 6 6 -0.01 0.03 0.00 -0.01 0.03 0.00 0.02 -0.03 0.00 7 1 -0.17 -0.34 0.03 -0.15 -0.31 0.03 0.17 0.32 -0.03 8 1 0.32 0.00 -0.04 0.23 0.00 -0.03 -0.33 0.00 0.05 9 6 -0.01 -0.03 -0.01 0.01 0.03 0.01 -0.02 -0.03 -0.01 10 1 0.32 0.02 -0.04 -0.23 -0.02 0.03 0.34 0.02 -0.04 11 1 -0.17 0.29 0.17 0.16 -0.27 -0.16 -0.17 0.28 0.17 12 6 0.00 0.00 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.36 -0.03 0.13 0.00 0.00 0.00 14 6 0.01 -0.03 0.00 0.01 -0.03 0.00 0.02 -0.03 0.00 15 1 0.17 0.34 -0.03 0.15 0.31 -0.03 0.17 0.32 -0.03 16 1 -0.32 0.00 0.04 -0.23 0.00 0.03 -0.33 0.00 0.05 37 38 39 AU AG AU Frequencies -- 3316.7519 3319.3445 3372.3014 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0500 7.0342 7.4684 IR Inten -- 26.5681 0.0000 6.1829 Raman Activ -- 0.0000 320.4133 0.0000 Depolar (P) -- 0.0000 0.1410 0.0000 Depolar (U) -- 0.0000 0.2471 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.02 0.01 0.00 -0.04 0.02 0.02 2 1 -0.22 -0.02 0.03 -0.26 -0.02 0.03 0.36 0.04 -0.04 3 1 0.04 -0.07 -0.04 0.06 -0.11 -0.07 0.14 -0.26 -0.16 4 6 -0.05 0.00 0.02 -0.05 0.00 0.02 0.00 0.00 0.00 5 1 0.59 0.05 -0.20 0.53 0.04 -0.19 0.00 0.00 0.00 6 6 0.02 -0.01 0.00 0.02 -0.01 0.00 0.04 0.02 -0.01 7 1 0.04 0.08 0.00 0.06 0.13 -0.01 -0.14 -0.30 0.03 8 1 -0.21 0.00 0.03 -0.26 0.01 0.04 -0.36 0.02 0.05 9 6 0.02 0.01 0.00 -0.02 -0.01 0.00 -0.04 0.02 0.02 10 1 -0.22 -0.02 0.03 0.26 0.02 -0.03 0.36 0.04 -0.04 11 1 0.04 -0.07 -0.04 -0.06 0.11 0.07 0.14 -0.26 -0.16 12 6 -0.05 0.00 0.02 0.05 0.00 -0.02 0.00 0.00 0.00 13 1 0.59 0.05 -0.20 -0.53 -0.04 0.19 0.00 0.00 0.00 14 6 0.02 -0.01 0.00 -0.02 0.01 0.00 0.04 0.02 -0.01 15 1 0.04 0.08 0.00 -0.06 -0.13 0.01 -0.14 -0.30 0.03 16 1 -0.21 0.00 0.03 0.26 -0.01 -0.04 -0.36 0.02 0.05 40 41 42 AG AG AU Frequencies -- 3377.9153 3378.3298 3382.8337 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4927 7.4881 7.4986 IR Inten -- 0.0000 0.0000 43.3246 Raman Activ -- 124.0664 93.6812 0.0000 Depolar (P) -- 0.6459 0.7481 0.0000 Depolar (U) -- 0.7849 0.8559 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.01 -0.05 0.02 0.02 0.04 -0.02 -0.02 2 1 0.30 0.03 -0.03 0.41 0.04 -0.04 -0.37 -0.04 0.04 3 1 0.12 -0.22 -0.13 0.15 -0.28 -0.17 -0.13 0.24 0.14 4 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 5 1 0.16 0.01 -0.05 0.02 0.00 -0.01 -0.16 -0.01 0.06 6 6 -0.05 -0.03 0.01 0.04 0.02 -0.01 0.04 0.02 -0.01 7 1 0.15 0.33 -0.03 -0.12 -0.26 0.02 -0.13 -0.28 0.02 8 1 0.39 -0.02 -0.06 -0.33 0.01 0.04 -0.36 0.02 0.05 9 6 0.04 -0.02 -0.01 0.05 -0.02 -0.02 0.04 -0.02 -0.02 10 1 -0.30 -0.03 0.03 -0.41 -0.04 0.04 -0.37 -0.04 0.04 11 1 -0.12 0.22 0.13 -0.15 0.28 0.17 -0.13 0.24 0.14 12 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 13 1 -0.16 -0.01 0.05 -0.02 0.00 0.01 -0.16 -0.01 0.06 14 6 0.05 0.03 -0.01 -0.04 -0.02 0.01 0.04 0.02 -0.01 15 1 -0.15 -0.33 0.03 0.12 0.26 -0.02 -0.13 -0.28 0.02 16 1 -0.39 0.02 0.06 0.33 -0.01 -0.04 -0.36 0.02 0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.20332 447.17108 730.02729 X -0.02156 -0.00046 0.99977 Y -0.22691 0.97391 -0.00444 Z 0.97368 0.22696 0.02110 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22028 0.19369 0.11864 Rotational constants (GHZ): 4.58984 4.03591 2.47216 1 imaginary frequencies ignored. Zero-point vibrational energy 400717.1 (Joules/Mol) 95.77369 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.73 570.34 603.35 607.10 715.03 (Kelvin) 760.08 827.56 1260.63 1261.21 1302.89 1309.13 1466.68 1564.04 1578.52 1593.50 1633.46 1636.67 1676.26 1758.44 1795.12 1823.57 1968.08 2001.74 2031.44 2034.73 2266.53 2310.78 2413.87 2416.36 2418.20 2491.81 4746.53 4747.28 4753.45 4756.47 4772.06 4775.79 4851.98 4860.06 4860.66 4867.14 Zero-point correction= 0.152625 (Hartree/Particle) Thermal correction to Energy= 0.157983 Thermal correction to Enthalpy= 0.158927 Thermal correction to Gibbs Free Energy= 0.124120 Sum of electronic and zero-point Energies= -231.466697 Sum of electronic and thermal Energies= -231.461339 Sum of electronic and thermal Enthalpies= -231.460395 Sum of electronic and thermal Free Energies= -231.495202 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.845 73.257 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.359 14.883 7.774 Vibration 1 0.642 1.826 2.046 Vibration 2 0.763 1.478 0.976 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.423 0.885 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.187 0.591 Vibration 7 0.932 1.085 0.494 Q Log10(Q) Ln(Q) Total Bot 0.810353D-57 -57.091326 -131.457636 Total V=0 0.129178D+14 13.111190 30.189631 Vib (Bot) 0.216180D-69 -69.665184 -160.410015 Vib (Bot) 1 0.947211D+00 -0.023553 -0.054234 Vib (Bot) 2 0.450811D+00 -0.346005 -0.796707 Vib (Bot) 3 0.418923D+00 -0.377865 -0.870067 Vib (Bot) 4 0.415505D+00 -0.381424 -0.878261 Vib (Bot) 5 0.331598D+00 -0.479387 -1.103830 Vib (Bot) 6 0.303216D+00 -0.518248 -1.193310 Vib (Bot) 7 0.266204D+00 -0.574785 -1.323491 Vib (V=0) 0.344613D+01 0.537331 1.237251 Vib (V=0) 1 0.157108D+01 0.196198 0.451762 Vib (V=0) 2 0.117322D+01 0.069381 0.159756 Vib (V=0) 3 0.115230D+01 0.061566 0.141761 Vib (V=0) 4 0.115011D+01 0.060740 0.139858 Vib (V=0) 5 0.109996D+01 0.041379 0.095278 Vib (V=0) 6 0.108476D+01 0.035332 0.081355 Vib (V=0) 7 0.106645D+01 0.027940 0.064335 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128251D+06 5.108061 11.761746 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024617 -0.000039018 0.000073803 2 1 0.000000716 -0.000038878 0.000000525 3 1 0.000007197 0.000025601 -0.000036999 4 6 0.000089051 -0.000031397 0.000051883 5 1 0.000016348 -0.000004654 0.000006223 6 6 -0.000059586 -0.000015957 0.000025127 7 1 0.000017765 0.000001276 -0.000027548 8 1 -0.000004479 0.000042939 0.000069778 9 6 0.000024617 0.000039018 -0.000073803 10 1 -0.000000716 0.000038878 -0.000000525 11 1 -0.000007197 -0.000025601 0.000036999 12 6 -0.000089051 0.000031397 -0.000051883 13 1 -0.000016348 0.000004654 -0.000006223 14 6 0.000059586 0.000015957 -0.000025127 15 1 -0.000017765 -0.000001276 0.000027548 16 1 0.000004479 -0.000042939 -0.000069778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089051 RMS 0.000038375 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000088647 RMS 0.000024945 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 --- -0.07450 0.00547 0.01088 0.01452 0.01663 Eigenvalues --- 0.02071 0.02897 0.03082 0.04512 0.04666 Eigenvalues --- 0.04989 0.05231 0.06164 0.06300 0.06415 Eigenvalues --- 0.06666 0.06716 0.06837 0.07158 0.08329 Eigenvalues --- 0.08364 0.08702 0.10424 0.12718 0.13933 Eigenvalues --- 0.16260 0.17263 0.18086 0.36650 0.38830 Eigenvalues --- 0.38925 0.39055 0.39128 0.39250 0.39254 Eigenvalues --- 0.39638 0.39715 0.39820 0.39820 0.47147 Eigenvalues --- 0.51462 0.54378 Eigenvectors required to have negative eigenvalues: R4 R9 R14 R6 R12 1 0.55161 -0.55161 -0.14755 0.14755 0.14754 R3 D38 D16 D36 D4 1 -0.14754 -0.11262 -0.11262 -0.11256 -0.11256 Angle between quadratic step and forces= 49.41 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051506 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 3.10D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R2 2.03337 0.00000 0.00000 -0.00004 -0.00004 2.03333 R3 2.62544 -0.00003 0.00000 -0.00010 -0.00010 2.62534 R4 3.81677 0.00009 0.00000 0.00129 0.00129 3.81806 R5 2.03309 -0.00001 0.00000 -0.00003 -0.00003 2.03306 R6 2.62546 -0.00007 0.00000 -0.00012 -0.00012 2.62534 R7 2.03339 -0.00001 0.00000 -0.00006 -0.00006 2.03333 R8 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R9 3.81677 0.00009 0.00000 0.00129 0.00129 3.81806 R10 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R11 2.03337 0.00000 0.00000 -0.00004 -0.00004 2.03333 R12 2.62544 -0.00003 0.00000 -0.00010 -0.00010 2.62534 R13 2.03309 -0.00001 0.00000 -0.00003 -0.00003 2.03306 R14 2.62546 -0.00007 0.00000 -0.00012 -0.00012 2.62534 R15 2.03339 -0.00001 0.00000 -0.00006 -0.00006 2.03333 R16 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 A1 1.98634 0.00001 0.00000 0.00018 0.00018 1.98651 A2 2.07512 -0.00001 0.00000 -0.00037 -0.00037 2.07474 A3 1.68340 0.00000 0.00000 -0.00024 -0.00024 1.68316 A4 2.07652 0.00001 0.00000 0.00056 0.00056 2.07707 A5 1.75581 -0.00003 0.00000 -0.00052 -0.00052 1.75528 A6 1.77754 0.00002 0.00000 0.00008 0.00008 1.77762 A7 2.06268 0.00000 0.00000 0.00015 0.00015 2.06283 A8 2.10346 -0.00001 0.00000 -0.00032 -0.00032 2.10314 A9 2.06266 0.00000 0.00000 0.00017 0.00017 2.06283 A10 2.07655 0.00001 0.00000 0.00052 0.00052 2.07707 A11 2.07542 -0.00004 0.00000 -0.00067 -0.00067 2.07474 A12 1.77760 0.00000 0.00000 0.00002 0.00002 1.77762 A13 1.98635 0.00001 0.00000 0.00016 0.00016 1.98651 A14 1.75561 -0.00001 0.00000 -0.00033 -0.00033 1.75528 A15 1.68289 0.00003 0.00000 0.00027 0.00027 1.68316 A16 1.68340 0.00000 0.00000 -0.00024 -0.00024 1.68316 A17 1.75581 -0.00003 0.00000 -0.00052 -0.00052 1.75528 A18 1.77754 0.00002 0.00000 0.00008 0.00008 1.77762 A19 1.98634 0.00001 0.00000 0.00018 0.00018 1.98651 A20 2.07512 -0.00001 0.00000 -0.00037 -0.00037 2.07474 A21 2.07652 0.00001 0.00000 0.00056 0.00056 2.07707 A22 2.06268 0.00000 0.00000 0.00015 0.00015 2.06283 A23 2.10346 -0.00001 0.00000 -0.00032 -0.00032 2.10314 A24 2.06266 0.00000 0.00000 0.00017 0.00017 2.06283 A25 1.77760 0.00000 0.00000 0.00002 0.00002 1.77762 A26 1.75561 -0.00001 0.00000 -0.00033 -0.00033 1.75528 A27 1.68289 0.00003 0.00000 0.00027 0.00027 1.68316 A28 2.07655 0.00001 0.00000 0.00052 0.00052 2.07707 A29 2.07542 -0.00004 0.00000 -0.00067 -0.00067 2.07474 A30 1.98635 0.00001 0.00000 0.00016 0.00016 1.98651 D1 2.87064 0.00000 0.00000 0.00039 0.00039 2.87103 D2 -0.62547 -0.00002 0.00000 0.00043 0.00043 -0.62503 D3 0.31589 -0.00001 0.00000 -0.00033 -0.00033 0.31557 D4 3.10297 -0.00003 0.00000 -0.00028 -0.00028 3.10268 D5 -1.59227 0.00001 0.00000 0.00002 0.00002 -1.59224 D6 1.19481 -0.00001 0.00000 0.00007 0.00007 1.19487 D7 1.15915 -0.00001 0.00000 -0.00076 -0.00076 1.15839 D8 -0.98543 -0.00002 0.00000 -0.00121 -0.00121 -0.98664 D9 -3.00552 -0.00004 0.00000 -0.00138 -0.00138 -3.00690 D10 -3.10378 -0.00001 0.00000 -0.00075 -0.00075 -3.10453 D11 1.03482 -0.00002 0.00000 -0.00120 -0.00120 1.03362 D12 -0.98527 -0.00003 0.00000 -0.00137 -0.00137 -0.98664 D13 -0.95919 0.00000 0.00000 -0.00031 -0.00031 -0.95950 D14 -3.10377 -0.00001 0.00000 -0.00076 -0.00076 -3.10453 D15 1.15932 -0.00003 0.00000 -0.00093 -0.00093 1.15839 D16 -3.10282 0.00002 0.00000 0.00013 0.00013 -3.10268 D17 0.62497 0.00005 0.00000 0.00006 0.00006 0.62503 D18 -1.19484 0.00002 0.00000 -0.00003 -0.00003 -1.19487 D19 -0.31574 0.00000 0.00000 0.00017 0.00017 -0.31557 D20 -2.87114 0.00002 0.00000 0.00010 0.00010 -2.87103 D21 1.59224 0.00000 0.00000 0.00001 0.00001 1.59224 D22 -1.15915 0.00001 0.00000 0.00076 0.00076 -1.15839 D23 3.10378 0.00001 0.00000 0.00075 0.00075 3.10453 D24 0.95919 0.00000 0.00000 0.00031 0.00031 0.95950 D25 0.98543 0.00002 0.00000 0.00121 0.00121 0.98664 D26 -1.03482 0.00002 0.00000 0.00120 0.00120 -1.03362 D27 3.10377 0.00001 0.00000 0.00076 0.00076 3.10453 D28 3.00552 0.00004 0.00000 0.00138 0.00138 3.00690 D29 0.98527 0.00003 0.00000 0.00137 0.00137 0.98664 D30 -1.15932 0.00003 0.00000 0.00093 0.00093 -1.15839 D31 1.59227 -0.00001 0.00000 -0.00002 -0.00002 1.59224 D32 -1.19481 0.00001 0.00000 -0.00007 -0.00007 -1.19487 D33 -2.87064 0.00000 0.00000 -0.00039 -0.00039 -2.87103 D34 0.62547 0.00002 0.00000 -0.00043 -0.00043 0.62503 D35 -0.31589 0.00001 0.00000 0.00033 0.00033 -0.31557 D36 -3.10297 0.00003 0.00000 0.00028 0.00028 -3.10268 D37 1.19484 -0.00002 0.00000 0.00003 0.00003 1.19487 D38 3.10282 -0.00002 0.00000 -0.00013 -0.00013 3.10268 D39 -0.62497 -0.00005 0.00000 -0.00006 -0.00006 -0.62503 D40 -1.59224 0.00000 0.00000 -0.00001 -0.00001 -1.59224 D41 0.31574 0.00000 0.00000 -0.00017 -0.00017 0.31557 D42 2.87114 -0.00002 0.00000 -0.00010 -0.00010 2.87103 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001733 0.001800 YES RMS Displacement 0.000515 0.001200 YES Predicted change in Energy=-3.967323D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,14) 2.0197 -DE/DX = 0.0001 ! ! R5 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3893 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,9) 2.0197 -DE/DX = 0.0001 ! ! R10 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R11 R(9,11) 1.076 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3893 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8087 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8956 -DE/DX = 0.0 ! ! A3 A(2,1,14) 96.4515 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.9756 -DE/DX = 0.0 ! ! A5 A(3,1,14) 100.6003 -DE/DX = 0.0 ! ! A6 A(4,1,14) 101.8458 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.1827 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.5195 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1815 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.9777 -DE/DX = 0.0 ! ! A11 A(4,6,8) 118.9126 -DE/DX = 0.0 ! ! A12 A(4,6,9) 101.8492 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8096 -DE/DX = 0.0 ! ! A14 A(7,6,9) 100.5891 -DE/DX = 0.0 ! ! A15 A(8,6,9) 96.4224 -DE/DX = 0.0 ! ! A16 A(6,9,10) 96.4515 -DE/DX = 0.0 ! ! A17 A(6,9,11) 100.6003 -DE/DX = 0.0 ! ! A18 A(6,9,12) 101.8458 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8087 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.8956 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.9756 -DE/DX = 0.0 ! ! A22 A(9,12,13) 118.1827 -DE/DX = 0.0 ! ! A23 A(9,12,14) 120.5195 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.1815 -DE/DX = 0.0 ! ! A25 A(1,14,12) 101.8492 -DE/DX = 0.0 ! ! A26 A(1,14,15) 100.5891 -DE/DX = 0.0 ! ! A27 A(1,14,16) 96.4224 -DE/DX = 0.0 ! ! A28 A(12,14,15) 118.9777 -DE/DX = 0.0 ! ! A29 A(12,14,16) 118.9126 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8096 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.4758 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.8366 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 18.0993 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 177.7869 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -91.2301 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 68.4574 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) 66.4147 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -56.4609 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -172.2036 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) -177.8336 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 59.2908 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -56.4518 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) -54.9574 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) -177.833 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) 66.4244 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -177.7783 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 35.8081 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) -68.4593 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) -18.0905 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -164.5041 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) 91.2286 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) -66.4147 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) 177.8336 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) 54.9574 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) 56.4609 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) -59.2908 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) 177.833 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) 172.2036 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) 56.4518 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) -66.4244 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) 91.2301 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) -68.4574 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) -164.4758 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 35.8366 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -18.0993 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -177.7869 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) 68.4593 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) 177.7783 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) -35.8081 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) -91.2286 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) 18.0905 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) 164.5041 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RHF|3-21G|C6H10|JD2613|13-Nov-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,-1.0638986329,-0.0669627318,-0.0340578905|H,0 .0015200957,0.0305690651,-0.130828145|H,-1.5311590021,0.7579615073,0.4 748342936|C,-1.6126688527,-1.3365618715,0.097024752|H,-2.6278733716,-1 .4179820005,0.4437496514|C,-1.0627640746,-2.4164806215,-0.5824042471|H ,-1.5292217038,-3.3818718294,-0.4914814259|H,0.0026598569,-2.460171220 3,-0.7126848771|C,-1.5068413471,-1.9689385082,-2.5012290895|H,-2.57226 00757,-2.0664703051,-2.404458835|H,-1.0395809779,-2.7938627473,-3.0101 212736|C,-0.9580711273,-0.6993393685,-2.632311732|H,0.0571333916,-0.61 79192395,-2.9790366314|C,-1.5079759054,0.3805793815,-1.9528827329|H,-1 .0415182762,1.3459705894,-2.0438055541|H,-2.5733998369,0.4242699803,-1 .8226021029||Version=EM64W-G09RevD.01|State=1-AG|HF=-231.6193221|RMSD= 1.391e-009|RMSF=3.838e-005|ZeroPoint=0.1526251|Thermal=0.1579833|Dipol e=0.,0.,0.|DipoleDeriv=0.0951582,0.075681,0.1110964,-0.076471,-0.03343 68,0.0718324,-0.0763959,0.0855515,0.1914485,-0.0932018,-0.0303308,-0.0 357614,0.0146031,0.0330302,-0.0270253,0.0290735,-0.0112294,0.0309424,0 .0296093,0.0302742,0.0336065,0.0327142,-0.015554,-0.0888476,0.0065641, -0.1491742,0.0400207,0.0382646,0.0730195,-0.3128065,-0.0090745,-0.0129 98,0.1605438,0.0389539,0.1605812,-0.663516,-0.1015002,-0.0326328,0.139 5123,-0.0059865,0.0376017,-0.0267288,0.0253849,-0.026794,0.1461998,0.0 951399,-0.1169897,0.0662856,0.1024256,0.0730943,-0.1302208,-0.0346751, -0.1437344,0.0846375,0.0296993,-0.0419206,0.0167605,-0.0321245,-0.0991 966,0.020141,-0.0086371,0.0803369,0.1236647,-0.0931693,0.0428992,-0.01 86934,-0.0260864,0.017459,0.0203053,0.0197318,0.0044623,0.0466024,0.09 51582,0.075681,0.1110964,-0.076471,-0.0334368,0.0718324,-0.0763959,0.0 855515,0.1914485,-0.0932018,-0.0303308,-0.0357614,0.0146031,0.0330302, -0.0270253,0.0290735,-0.0112294,0.0309424,0.0296093,0.0302742,0.033606 5,0.0327142,-0.015554,-0.0888476,0.0065641,-0.1491742,0.0400207,0.0382 646,0.0730195,-0.3128065,-0.0090745,-0.012998,0.1605438,0.0389539,0.16 05812,-0.663516,-0.1015002,-0.0326328,0.1395123,-0.0059865,0.0376017,- 0.0267288,0.0253849,-0.026794,0.1461998,0.0951399,-0.1169897,0.0662856 ,0.1024256,0.0730943,-0.1302208,-0.0346751,-0.1437344,0.0846375,0.0296 993,-0.0419206,0.0167605,-0.0321245,-0.0991966,0.020141,-0.0086371,0.0 803369,0.1236647,-0.0931693,0.0428992,-0.0186934,-0.0260864,0.017459,0 .0203053,0.0197318,0.0044623,0.0466024|Polar=50.1883224,1.424821,70.56 42965,-6.1481754,1.5956973,64.0984312|PolarDeriv=-2.3445037,-0.4084047 ,2.1825896,1.1441688,2.081318,2.3316103,0.5564469,3.7388698,-2.4886079 ,-1.8893934,-0.5510992,5.1226533,1.0283029,0.0223676,2.3905653,6.45694 36,2.6863983,-2.3178217,6.5879188,1.8689136,0.8580384,1.4258018,0.4733 086,0.7722979,0.2535456,1.5183617,1.4080733,0.3901805,0.8589156,0.1441 536,0.3882816,0.1153394,-0.2729817,0.8330104,0.5301495,0.7496205,-0.67 98846,2.0844518,-1.665651,1.1919763,-1.2266159,-0.9802725,0.6937784,-1 .2594458,5.9148295,-0.3882675,3.5955609,1.811755,0.0582714,-0.4565833, 2.0565088,-1.5942003,2.851195,3.4513916,3.3272367,-0.0711177,-1.741388 2,0.3229013,0.1178504,-2.2166312,0.2507125,-4.0292396,0.5429457,-0.080 4717,-0.236913,-3.1504375,-1.0508416,-0.0810727,-0.2922321,-3.7016637, -3.1655399,11.4375192,-7.1165838,-0.8790361,-0.3097769,3.7548235,0.447 6152,-2.1167527,-0.1790273,-1.3443669,-0.5425811,0.1510937,0.8951427,0 .0664716,0.757375,0.1498313,0.4445953,-1.9502232,-0.0384998,1.5850862, -2.3423023,-0.149199,3.8634144,1.2088658,-1.3270076,0.6548799,-0.96248 49,3.5297495,-0.296229,0.44389,2.3065116,-2.0867149,0.6777037,-1.47083 06,3.8643608,6.6664265,1.4069341,-4.958849,-0.6754003,-2.3935856,-2.50 15112,0.1450136,0.4723435,-0.1407272,-0.6457595,-1.6555411,-9.1797672, 0.3546296,1.5125542,-0.1906251,-0.2556946,0.4230685,0.5920291,-1.19204 5,-1.8047792,0.9244625,6.5909877,-2.3027489,1.213917,0.449721,-0.25296 05,0.4123715,-0.3963065,1.5833712,-1.8018579,-0.0187735,0.3400813,0.20 39682,0.2346178,0.2569026,-0.5038248,0.7668359,-0.6432225,0.2415856,2. 3445037,0.4084047,-2.1825896,-1.1441688,-2.081318,-2.3316103,-0.556446 9,-3.7388698,2.4886079,1.8893934,0.5510992,-5.1226533,-1.0283029,-0.02 23676,-2.3905653,-6.4569436,-2.6863983,2.3178217,-6.5879188,-1.8689136 ,-0.8580384,-1.4258018,-0.4733086,-0.7722979,-0.2535456,-1.5183617,-1. 4080733,-0.3901805,-0.8589156,-0.1441536,-0.3882816,-0.1153394,0.27298 17,-0.8330104,-0.5301495,-0.7496205,0.6798846,-2.0844518,1.665651,-1.1 919763,1.2266159,0.9802725,-0.6937784,1.2594458,-5.9148295,0.3882675,- 3.5955609,-1.811755,-0.0582714,0.4565833,-2.0565088,1.5942003,-2.85119 5,-3.4513916,-3.3272367,0.0711177,1.7413882,-0.3229013,-0.1178504,2.21 66312,-0.2507125,4.0292396,-0.5429457,0.0804717,0.236913,3.1504375,1.0 508416,0.0810727,0.2922321,3.7016637,3.1655399,-11.4375192,7.1165838,0 .8790361,0.3097769,-3.7548235,-0.4476152,2.1167527,0.1790273,1.3443669 ,0.5425811,-0.1510937,-0.8951427,-0.0664716,-0.757375,-0.1498313,-0.44 45953,1.9502232,0.0384998,-1.5850862,2.3423023,0.149199,-3.8634144,-1. 2088658,1.3270076,-0.6548799,0.9624849,-3.5297495,0.296229,-0.44389,-2 .3065116,2.0867149,-0.6777037,1.4708306,-3.8643608,-6.6664265,-1.40693 41,4.958849,0.6754003,2.3935856,2.5015112,-0.1450136,-0.4723435,0.1407 272,0.6457595,1.6555411,9.1797672,-0.3546296,-1.5125542,0.1906251,0.25 56946,-0.4230685,-0.5920291,1.192045,1.8047792,-0.9244625,-6.5909877,2 .3027489,-1.213917,-0.449721,0.2529605,-0.4123715,0.3963065,-1.5833712 ,1.8018579,0.0187735,-0.3400813,-0.2039682,-0.2346178,-0.2569026,0.503 8248,-0.7668359,0.6432225,-0.2415856|HyperPolar=0.,0.,0.,0.,0.,0.,0.,0 .,0.,0.|PG=CI [X(C6H10)]|NImag=1||0.70043483,0.05180773,0.69770323,-0. 12309332,0.19720957,0.17226882,-0.36682345,-0.03128242,0.03950980,0.38 815111,-0.02087201,-0.06552074,-0.00579254,0.03046655,0.06738216,0.028 89239,-0.01605858,-0.03469638,-0.03797112,-0.00035138,0.05195131,-0.12 556353,0.09882053,0.07198138,-0.01158113,0.02751827,0.01779637,0.12480 405,0.09700381,-0.23775684,-0.11154871,-0.00253837,0.00438321,0.002602 72,-0.10831049,0.25767515,0.06969819,-0.12748313,-0.10842289,0.0005388 6,-0.00093797,0.00010382,-0.07409001,0.12273552,0.11722394,-0.17780088 ,-0.11745430,0.02195294,-0.01115710,-0.03866416,0.00997645,0.00910430, 0.01970202,-0.00283069,0.67949919,-0.10916681,-0.29463590,-0.07776007, 0.00515856,-0.00282443,0.01587407,-0.00935791,-0.02318130,0.01667568,0 .04849408,0.69945560,0.02851444,0.01725371,-0.08569655,0.00316203,0.00 418209,0.00230114,-0.00907882,-0.02078687,0.00848591,-0.20774179,0.091 45964,0.32842788,-0.01196797,0.00191326,0.00486130,0.00103937,-0.00296 248,0.00262831,0.00051941,0.00018848,-0.00227522,-0.32715269,-0.023817 70,0.10151497,0.34717535,-0.03709716,-0.00042848,0.00934450,-0.0018813 9,-0.00487064,0.00043536,0.00077256,0.00102161,0.00052045,-0.02159695, -0.07125683,0.00161551,0.02625823,0.07338131,0.00252091,-0.00026173,0. 00366151,0.00069555,-0.00187692,0.00622311,-0.00196494,0.00172814,-0.0 0414687,0.09199631,0.00161369,-0.07756359,-0.11192660,0.00047567,0.071 20156,0.01779340,-0.00624693,-0.01386198,0.00109215,-0.00044834,-0.000 36275,0.00008528,-0.00498989,0.00340827,-0.17799541,0.08535175,0.07397 277,-0.01199964,0.03213696,0.01867786,0.70042049,0.01180826,-0.0651211 8,0.00319093,-0.00007237,0.00199308,-0.00329553,-0.00421363,-0.0044023 0,-0.00160224,0.09570079,-0.27751685,-0.11193695,-0.00388372,0.0040038 8,0.00043125,0.00797460,0.75127739,-0.00961836,-0.07735268,0.08511175, -0.00346118,0.00384490,-0.01375181,-0.00130397,0.00269703,-0.00189992, 0.07168050,-0.01694737,-0.10259253,0.00351584,-0.00917906,-0.00075189, -0.13343450,0.08854176,0.11863698,0.00007791,0.00435927,0.00069891,0.0 0053602,0.00050795,0.00028570,0.00081532,0.00063085,0.00060766,0.00910 983,0.01243627,-0.00400440,0.00051889,0.00017663,-0.00210414,-0.125360 75,-0.12031466,0.02076992,0.12458022,0.00296889,-0.00347094,-0.0034738 3,-0.00016899,0.00011583,-0.00001083,-0.00083283,-0.00116816,0.0001445 5,-0.01638820,-0.01860598,0.00740236,0.00083825,0.00090159,0.00076307, -0.11767079,-0.30748320,0.01333525,0.12973569,0.32779656,0.00526532,0. 00083062,-0.00282501,0.00076231,0.00037029,0.00041682,0.00026640,-0.00 089478,0.00035275,-0.01123049,-0.03005792,0.00390907,-0.00212392,0.001 96958,-0.00402728,0.01949978,0.02925870,-0.03887463,-0.01845090,-0.018 84490,0.04730664,0.00108936,0.00160352,-0.00307817,0.00028145,0.000953 44,-0.00050043,0.00053627,-0.00018574,0.00075873,-0.01116574,-0.006049 20,0.00055054,0.00103778,0.00138137,0.00146113,-0.36680425,0.01029795, 0.04936811,-0.01155391,0.00202298,0.00160670,0.38812870,0.00056180,-0. 00087020,0.00250910,-0.00063212,-0.00032861,-0.00062763,-0.00058165,0. 00031666,-0.00041888,0.03022806,0.00616814,-0.00227958,0.00149734,-0.0 0326640,-0.00280764,0.00566370,-0.06814489,-0.01069332,-0.03256483,0.0 0417889,0.00296558,-0.01021981,0.06405774,-0.00013167,0.00965015,-0.01 088033,-0.00087232,-0.00055220,0.00205774,0.00003091,-0.00003841,0.000 21521,0.02606130,-0.01394056,-0.00666261,0.00367076,-0.00511691,0.0046 2376,0.03524759,-0.00044272,-0.03208441,0.00377168,-0.00057477,0.00028 162,-0.04761308,0.00629443,0.05528912,-0.00145937,-0.00444565,0.007687 93,0.00006107,0.00010916,-0.00040555,-0.00009709,0.00012344,-0.0000180 8,0.00037731,0.00619226,0.00723328,-0.00020201,-0.00030279,0.00094356, -0.03380185,-0.00058837,-0.00639658,0.00172776,-0.00198684,0.00592007, -0.00384547,0.00388428,-0.01701254,0.70043483,-0.00444565,-0.05305578, 0.05754297,-0.00244868,0.00189319,-0.00755566,-0.00233150,0.00170109,- 0.00464468,-0.00767824,0.06942573,0.01972321,0.00015135,0.00067774,0.0 0031690,0.00338396,-0.04273296,-0.09991318,0.00679152,-0.00346966,0.01 786327,0.00305657,-0.00433830,0.01287921,0.05180773,0.69770323,0.00768 793,0.05754297,-0.06576765,0.00222854,-0.00151707,0.00760378,0.0028991 7,-0.00099251,0.00458630,0.00310833,-0.09771972,-0.04933819,-0.0002092 2,-0.00041148,0.00054284,-0.00551410,0.02238227,0.11435474,-0.00483708 ,0.00158610,-0.01182757,-0.00433443,0.00545050,-0.01867517,-0.12309332 ,0.19720957,0.17226882,0.00006107,-0.00244868,0.00222854,-0.00006206,0 .00011622,-0.00021717,-0.00012343,0.00009638,-0.00021419,0.00143407,0. 00314840,0.00171095,0.00018004,0.00000106,-0.00063919,-0.00383310,-0.0 0082409,-0.00522031,0.00036665,0.00059414,0.00010969,0.00043835,0.0002 6713,-0.00012224,-0.36682345,-0.03128242,0.03950980,0.38815111,0.00010 916,0.00189319,-0.00151707,0.00011622,-0.00005647,0.00029543,0.0000832 4,-0.00008809,0.00018602,-0.00097102,-0.00195231,-0.00264106,0.0000549 7,0.00007407,0.00022085,0.00404286,0.00012919,0.00382552,0.00025045,-0 .00014984,0.00016491,-0.00018510,-0.00017961,0.00057914,-0.02087201,-0 .06552074,-0.00579254,0.03046655,0.06738216,-0.00040555,-0.00755566,0. 00760378,-0.00021717,0.00029543,-0.00105859,-0.00038427,0.00017190,-0. 00066940,-0.00367415,0.01221467,0.00284172,0.00049073,-0.00022529,-0.0 0009450,-0.01695848,-0.00361478,-0.02313572,0.00063210,-0.00020835,0.0 0197627,-0.00022812,0.00035387,-0.00206931,0.02889239,-0.01605858,-0.0 3469638,-0.03797112,-0.00035138,0.05195131,-0.00009709,-0.00233150,0.0 0289917,-0.00012343,0.00008324,-0.00038427,-0.00007011,0.00002695,-0.0 0016813,-0.00073287,0.00314385,0.00008037,0.00019955,-0.00003123,-0.00 008639,0.00173005,-0.00394653,-0.00733905,0.00000569,-0.00025566,0.000 90607,0.00036826,-0.00050397,0.00045491,-0.12556353,0.09882053,0.07198 138,-0.01158113,0.02751827,0.01779637,0.12480405,0.00012344,0.00170109 ,-0.00099251,0.00009638,-0.00008809,0.00017190,0.00002695,-0.00006001, 0.00015505,-0.00013781,-0.00163332,-0.00033313,-0.00001368,-0.00004407 ,0.00000112,-0.00084227,0.00261053,0.00553768,-0.00017221,0.00037691,- 0.00039060,-0.00058145,0.00024894,-0.00064414,0.09700381,-0.23775684,- 0.11154871,-0.00253837,0.00438321,0.00260272,-0.10831049,0.25767515,-0 .00001808,-0.00464468,0.00458630,-0.00021419,0.00018602,-0.00066940,-0 .00016813,0.00015505,-0.00062562,-0.00246859,0.00596392,0.00026220,0.0 0009072,0.00027783,0.00004261,0.00620010,-0.01072923,-0.01789965,0.000 92551,0.00017487,0.00081529,-0.00016313,-0.00101777,0.00157632,0.06969 819,-0.12748313,-0.10842289,0.00053886,-0.00093797,0.00010382,-0.07409 001,0.12273552,0.11722394,0.00037731,-0.00767824,0.00310833,0.00143407 ,-0.00097102,-0.00367415,-0.00073287,-0.00013781,-0.00246859,0.0049040 7,-0.00037736,0.00183884,0.00049271,-0.00006087,0.00026386,0.00037801, 0.00549201,0.00606969,-0.00073092,0.00121506,-0.00214618,0.00143612,0. 00249688,-0.00285633,-0.17780088,-0.11745430,0.02195294,-0.01115710,-0 .03866416,0.00997645,0.00910430,0.01970202,-0.00283069,0.67949919,0.00 619226,0.06942573,-0.09771972,0.00314840,-0.00195231,0.01221467,0.0031 4385,-0.00163332,0.00596392,-0.00037736,-0.10156978,-0.01881803,0.0000 7213,-0.00083317,-0.00027936,-0.00878348,0.01520386,0.12957891,-0.0028 5630,0.00097305,-0.00561768,-0.00358854,0.00278347,-0.01223986,-0.1091 6681,-0.29463590,-0.07776007,0.00515856,-0.00282443,0.01587407,-0.0093 5791,-0.02318130,0.01667568,0.04849408,0.69945560,0.00723328,0.0197232 1,-0.04933819,0.00171095,-0.00264106,0.00284172,0.00008037,-0.00033313 ,0.00026220,0.00183884,-0.01881803,-0.02532977,-0.00030148,-0.00028280 ,0.00031252,0.00373073,0.01214078,0.00489076,-0.00132039,0.00068389,-0 .00234495,0.00013795,0.00261722,-0.00190301,0.02851444,0.01725371,-0.0 8569655,0.00316203,0.00418209,0.00230114,-0.00907882,-0.02078687,0.008 48591,-0.20774179,0.09145964,0.32842788,-0.00020201,0.00015135,-0.0002 0922,0.00018004,0.00005497,0.00049073,0.00019955,-0.00001368,0.0000907 2,0.00049271,0.00007213,-0.00030148,-0.00001835,0.00004248,-0.00018199 ,-0.00020233,-0.00004443,-0.00025764,0.00019966,-0.00002789,0.00008787 ,0.00018023,-0.00026660,0.00041557,-0.01196797,0.00191326,0.00486130,0 .00103937,-0.00296248,0.00262831,0.00051941,0.00018848,-0.00227522,-0. 32715269,-0.02381770,0.10151497,0.34717535,-0.00030279,0.00067774,-0.0 0041148,0.00000106,0.00007407,-0.00022529,-0.00003123,-0.00004407,0.00 027783,-0.00006087,-0.00083317,-0.00028280,0.00004248,-0.00009712,0.00 009443,-0.00014714,0.00061366,0.00044820,0.00006632,0.00008363,-0.0002 5762,0.00028192,0.00003919,0.00029163,-0.03709716,-0.00042848,0.009344 50,-0.00188139,-0.00487064,0.00043536,0.00077256,0.00102161,0.00052045 ,-0.02159695,-0.07125683,0.00161551,0.02625823,0.07338131,0.00094356,0 .00031690,0.00054284,-0.00063919,0.00022085,-0.00009450,-0.00008639,0. 00000112,0.00004261,0.00026386,-0.00027936,0.00031252,-0.00018199,0.00 009443,-0.00047989,0.00098085,-0.00028293,0.00059928,-0.00006337,0.000 01898,-0.00008455,-0.00057343,-0.00015552,-0.00005861,0.00252091,-0.00 026173,0.00366151,0.00069555,-0.00187692,0.00622311,-0.00196494,0.0017 2814,-0.00414687,0.09199631,0.00161369,-0.07756359,-0.11192660,0.00047 567,0.07120156,-0.03380185,0.00338396,-0.00551410,-0.00383310,0.004042 86,-0.01695848,0.00173005,-0.00084227,0.00620010,0.00037801,-0.0087834 8,0.00373073,-0.00020233,-0.00014714,0.00098085,-0.00146249,0.00059499 ,0.00890516,-0.00009845,-0.00010242,-0.00007485,0.00005890,0.00008242, -0.00041647,0.01779340,-0.00624693,-0.01386198,0.00109215,-0.00044834, -0.00036275,0.00008528,-0.00498989,0.00340827,-0.17799541,0.08535175,0 .07397277,-0.01199964,0.03213696,0.01867786,0.70042049,-0.00058837,-0. 04273296,0.02238227,-0.00082409,0.00012919,-0.00361478,-0.00394653,0.0 0261053,-0.01072923,0.00549201,0.01520386,0.01214078,-0.00004443,0.000 61366,-0.00028293,0.00059499,-0.00987193,-0.02994607,0.00080745,0.0000 2881,0.00239602,0.00121173,-0.00058706,0.00350873,0.01180826,-0.065121 18,0.00319093,-0.00007237,0.00199308,-0.00329553,-0.00421363,-0.004402 30,-0.00160224,0.09570079,-0.27751685,-0.11193695,-0.00388372,0.004003 88,0.00043125,0.00797460,0.75127739,-0.00639658,-0.09991318,0.11435474 ,-0.00522031,0.00382552,-0.02313572,-0.00733905,0.00553768,-0.01789965 ,0.00606969,0.12957891,0.00489076,-0.00025764,0.00044820,0.00059928,0. 00890516,-0.02994607,-0.10894617,0.00363293,-0.00125496,0.00626034,0.0 0308946,-0.00252261,0.01008288,-0.00961836,-0.07735268,0.08511175,-0.0 0346118,0.00384490,-0.01375181,-0.00130397,0.00269703,-0.00189992,0.07 168050,-0.01694737,-0.10259253,0.00351584,-0.00917906,-0.00075189,-0.1 3343450,0.08854176,0.11863698,0.00172776,0.00679152,-0.00483708,0.0003 6665,0.00025045,0.00063210,0.00000569,-0.00017221,0.00092551,-0.000730 92,-0.00285630,-0.00132039,0.00019966,0.00006632,-0.00006337,-0.000098 45,0.00080745,0.00363293,-0.00007024,0.00005026,-0.00016280,-0.0001236 7,0.00009535,-0.00038132,0.00007791,0.00435927,0.00069891,0.00053602,0 .00050795,0.00028570,0.00081532,0.00063085,0.00060766,0.00910983,0.012 43627,-0.00400440,0.00051889,0.00017663,-0.00210414,-0.12536075,-0.120 31466,0.02076992,0.12458022,-0.00198684,-0.00346966,0.00158610,0.00059 414,-0.00014984,-0.00020835,-0.00025566,0.00037691,0.00017487,0.001215 06,0.00097305,0.00068389,-0.00002789,0.00008363,0.00001898,-0.00010242 ,0.00002881,-0.00125496,0.00005026,-0.00004770,0.00013009,0.00000836,- 0.00005978,0.00012850,0.00296889,-0.00347094,-0.00347383,-0.00016899,0 .00011583,-0.00001083,-0.00083283,-0.00116816,0.00014455,-0.01638820,- 0.01860598,0.00740236,0.00083825,0.00090159,0.00076307,-0.11767079,-0. 30748320,0.01333525,0.12973569,0.32779656,0.00592007,0.01786327,-0.011 82757,0.00010969,0.00016491,0.00197627,0.00090607,-0.00039060,0.000815 29,-0.00214618,-0.00561768,-0.00234495,0.00008787,-0.00025762,-0.00008 455,-0.00007485,0.00239602,0.00626034,-0.00016280,0.00013009,-0.000637 75,-0.00023507,0.00011444,-0.00069705,0.00526532,0.00083062,-0.0028250 1,0.00076231,0.00037029,0.00041682,0.00026640,-0.00089478,0.00035275,- 0.01123049,-0.03005792,0.00390907,-0.00212392,0.00196958,-0.00402728,0 .01949978,0.02925870,-0.03887463,-0.01845090,-0.01884490,0.04730664,-0 .00384547,0.00305657,-0.00433443,0.00043835,-0.00018510,-0.00022812,0. 00036826,-0.00058145,-0.00016313,0.00143612,-0.00358854,0.00013795,0.0 0018023,0.00028192,-0.00057343,0.00005890,0.00121173,0.00308946,-0.000 12367,0.00000836,-0.00023507,-0.00006238,-0.00000800,-0.00024676,0.001 08936,0.00160352,-0.00307817,0.00028145,0.00095344,-0.00050043,0.00053 627,-0.00018574,0.00075873,-0.01116574,-0.00604920,0.00055054,0.001037 78,0.00138137,0.00146113,-0.36680425,0.01029795,0.04936811,-0.01155391 ,0.00202298,0.00160670,0.38812870,0.00388428,-0.00433830,0.00545050,0. 00026713,-0.00017961,0.00035387,-0.00050397,0.00024894,-0.00101777,0.0 0249688,0.00278347,0.00261722,-0.00026660,0.00003919,-0.00015552,0.000 08242,-0.00058706,-0.00252261,0.00009535,-0.00005978,0.00011444,-0.000 00800,-0.00001819,0.00021781,0.00056180,-0.00087020,0.00250910,-0.0006 3212,-0.00032861,-0.00062763,-0.00058165,0.00031666,-0.00041888,0.0302 2806,0.00616814,-0.00227958,0.00149734,-0.00326640,-0.00280764,0.00566 370,-0.06814489,-0.01069332,-0.03256483,0.00417889,0.00296558,-0.01021 981,0.06405774,-0.01701254,0.01287921,-0.01867517,-0.00012224,0.000579 14,-0.00206931,0.00045491,-0.00064414,0.00157632,-0.00285633,-0.012239 86,-0.00190301,0.00041557,0.00029163,-0.00005861,-0.00041647,0.0035087 3,0.01008288,-0.00038132,0.00012850,-0.00069705,-0.00024676,0.00021781 ,-0.00109614,-0.00013167,0.00965015,-0.01088033,-0.00087232,-0.0005522 0,0.00205774,0.00003091,-0.00003841,0.00021521,0.02606130,-0.01394056, -0.00666261,0.00367076,-0.00511691,0.00462376,0.03524759,-0.00044272,- 0.03208441,0.00377168,-0.00057477,0.00028162,-0.04761308,0.00629443,0. 05528912||0.00002462,0.00003902,-0.00007380,-0.00000072,0.00003888,-0. 00000052,-0.00000720,-0.00002560,0.00003700,-0.00008905,0.00003140,-0. 00005188,-0.00001635,0.00000465,-0.00000622,0.00005959,0.00001596,-0.0 0002513,-0.00001776,-0.00000128,0.00002755,0.00000448,-0.00004294,-0.0 0006978,-0.00002462,-0.00003902,0.00007380,0.00000072,-0.00003888,0.00 000052,0.00000720,0.00002560,-0.00003700,0.00008905,-0.00003140,0.0000 5188,0.00001635,-0.00000465,0.00000622,-0.00005959,-0.00001596,0.00002 513,0.00001776,0.00000128,-0.00002755,-0.00000448,0.00004294,0.0000697 8|||@ LET US REMEMBER, PLEASE, THAT THE SEARCH FOR THE CONSTITUTION OF THE WORLD IS ONE OF THE GREATEST AND NOBLEST PROBLEMS PRESENTED BY NATURE. -- GALILEO Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 13 14:19:58 2015.