Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7752. 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_optFreqModRedu ndant.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,modredundant,modredundant) freq hf/3-21g geom=connectivi ty ---------------------------------------------------------------------- 1/10=4,18=120,19=15,38=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; 1/10=4,18=20,19=15/3(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; 1/18=20,19=15/3(-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 -3.64952 1.46302 0. H -2.62065 1.52698 -0.28677 H -4.16786 2.33835 0.3317 C -4.31816 0.23283 -0.05885 H -5.34703 0.16888 0.22791 C -3.63927 -0.9136 -0.49328 H -4.1498 -1.85288 -0.53821 H -2.6104 -0.84965 -0.78005 C -4.23883 -0.35616 -2.53529 H -5.2677 -0.42012 -2.24852 H -3.72049 -1.23148 -2.86699 C -3.57019 0.87403 -2.47644 H -2.54132 0.93799 -2.7632 C -4.24908 2.02046 -2.04201 H -3.73855 2.95974 -1.99707 H -5.27795 1.95651 -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. The following ModRedundant input section has been read: B 1 14 F B 6 9 F 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 frozen, calculate D2E/DX2 analyt! ! 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 frozen, calculate D2E/DX2 analyt! ! 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.649518 1.463022 0.000000 2 1 0 -2.620647 1.526978 -0.286766 3 1 0 -4.167864 2.338347 0.331699 4 6 0 -4.318162 0.232830 -0.058850 5 1 0 -5.347033 0.168875 0.227914 6 6 0 -3.639273 -0.913600 -0.493281 7 1 0 -4.149797 -1.852880 -0.538214 8 1 0 -2.610402 -0.849645 -0.780046 9 6 0 -4.238834 -0.356160 -2.535287 10 1 0 -5.267704 -0.420116 -2.248521 11 1 0 -3.720487 -1.231485 -2.866986 12 6 0 -3.570190 0.874032 -2.476437 13 1 0 -2.541318 0.937987 -2.763201 14 6 0 -4.249078 2.020462 -2.042006 15 1 0 -3.738554 2.959742 -1.997073 16 1 0 -5.277950 1.956507 -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= 3.61D-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 local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00968 0.01430 0.01468 0.01580 0.02777 Eigenvalues --- 0.02904 0.03402 0.03934 0.04038 0.04087 Eigenvalues --- 0.04257 0.04396 0.05990 0.06068 0.06173 Eigenvalues --- 0.06272 0.06898 0.07025 0.07479 0.07780 Eigenvalues --- 0.09820 0.13268 0.13681 0.13980 0.14694 Eigenvalues --- 0.19046 0.27297 0.40336 0.40414 0.40599 Eigenvalues --- 0.40704 0.40808 0.40819 0.40845 0.40869 Eigenvalues --- 0.41028 0.41031 0.43346 0.45199 0.50685 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.84232952D-02 EMin= 9.67616108D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06509359 RMS(Int)= 0.00358168 Iteration 2 RMS(Cart)= 0.00283582 RMS(Int)= 0.00276058 Iteration 3 RMS(Cart)= 0.00000550 RMS(Int)= 0.00276057 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00276057 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.77D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.00125 0.00000 0.00067 0.00067 2.02267 R2 2.02201 0.00147 0.00000 0.00396 0.00396 2.02596 R3 2.64826 -0.02672 0.00000 -0.04758 -0.04758 2.60068 R4 4.15740 0.02622 0.00000 0.00000 0.00000 4.15740 R5 2.02201 0.00237 0.00000 0.00706 0.00706 2.02906 R6 2.64826 -0.02262 0.00000 -0.04285 -0.04285 2.60541 R7 2.02201 0.00149 0.00000 0.00386 0.00386 2.02587 R8 2.02201 -0.00074 0.00000 0.00044 0.00044 2.02245 R9 4.15740 0.02622 0.00000 0.00000 0.00000 4.15740 R10 2.02201 -0.00125 0.00000 0.00067 0.00067 2.02267 R11 2.02201 0.00147 0.00000 0.00396 0.00396 2.02596 R12 2.64826 -0.02672 0.00000 -0.04758 -0.04758 2.60068 R13 2.02201 0.00237 0.00000 0.00706 0.00706 2.02906 R14 2.64826 -0.02262 0.00000 -0.04285 -0.04285 2.60541 R15 2.02201 0.00149 0.00000 0.00386 0.00386 2.02587 R16 2.02201 -0.00074 0.00000 0.00044 0.00044 2.02245 A1 2.09440 -0.00298 0.00000 -0.02454 -0.03159 2.06281 A2 2.09440 0.00068 0.00000 0.00249 -0.00259 2.09181 A3 1.56894 -0.00161 0.00000 0.02599 0.02632 1.59526 A4 2.09440 0.00230 0.00000 0.02205 0.01472 2.10911 A5 1.51921 0.01547 0.00000 0.11753 0.11595 1.63516 A6 1.62424 0.00205 0.00000 0.04181 0.04058 1.66482 A7 2.09440 -0.00052 0.00000 -0.00456 -0.00471 2.08968 A8 2.09440 0.00149 0.00000 0.01480 0.00898 2.10338 A9 2.09440 -0.00096 0.00000 -0.01024 -0.01029 2.08411 A10 2.09440 0.00221 0.00000 0.01919 0.01195 2.10635 A11 2.09440 0.00072 0.00000 0.00524 -0.00246 2.09194 A12 1.51921 0.01698 0.00000 0.11285 0.11196 1.63117 A13 2.09440 -0.00293 0.00000 -0.02443 -0.02849 2.06590 A14 1.62424 0.00222 0.00000 0.04494 0.04341 1.66765 A15 1.56895 -0.00174 0.00000 0.02632 0.02587 1.59481 A16 1.56894 -0.00161 0.00000 0.02599 0.02632 1.59526 A17 1.51921 0.01547 0.00000 0.11753 0.11595 1.63516 A18 1.62424 0.00205 0.00000 0.04181 0.04058 1.66482 A19 2.09440 -0.00298 0.00000 -0.02454 -0.03159 2.06281 A20 2.09440 0.00068 0.00000 0.00249 -0.00259 2.09181 A21 2.09440 0.00230 0.00000 0.02205 0.01472 2.10911 A22 2.09440 -0.00052 0.00000 -0.00456 -0.00471 2.08968 A23 2.09440 0.00149 0.00000 0.01480 0.00898 2.10338 A24 2.09440 -0.00096 0.00000 -0.01024 -0.01029 2.08411 A25 1.51921 0.01698 0.00000 0.11285 0.11196 1.63117 A26 1.62424 0.00222 0.00000 0.04494 0.04341 1.66765 A27 1.56895 -0.00174 0.00000 0.02632 0.02587 1.59481 A28 2.09440 0.00221 0.00000 0.01919 0.01195 2.10635 A29 2.09440 0.00072 0.00000 0.00524 -0.00246 2.09194 A30 2.09440 -0.00293 0.00000 -0.02443 -0.02849 2.06590 D1 -3.14159 -0.00757 0.00000 -0.09120 -0.09050 3.05110 D2 0.00000 -0.02022 0.00000 -0.20946 -0.20881 -0.20881 D3 0.00000 0.01094 0.00000 0.12394 0.12398 0.12399 D4 -3.14159 -0.00171 0.00000 0.00567 0.00567 -3.13592 D5 -1.54205 -0.00820 0.00000 -0.03674 -0.03670 -1.57875 D6 1.59955 -0.02085 0.00000 -0.15501 -0.15501 1.44453 D7 1.04632 0.00261 0.00000 0.02252 0.02301 1.06932 D8 -1.04649 -0.00009 0.00000 0.00098 -0.00129 -1.04777 D9 3.14159 0.00290 0.00000 0.02256 0.02256 -3.11904 D10 3.14159 -0.00077 0.00000 -0.00741 -0.00640 3.13519 D11 1.04879 -0.00347 0.00000 -0.02895 -0.03069 1.01810 D12 -1.04632 -0.00048 0.00000 -0.00737 -0.00685 -1.05316 D13 -1.04879 0.00197 0.00000 0.01724 0.02092 -1.02787 D14 3.14159 -0.00073 0.00000 -0.00430 -0.00337 3.13822 D15 1.04649 0.00226 0.00000 0.01728 0.02047 1.06696 D16 3.14159 -0.00017 0.00000 -0.00347 -0.00376 3.13784 D17 0.00000 0.01988 0.00000 0.20826 0.20780 0.20780 D18 -1.53884 0.01210 0.00000 0.11280 0.11336 -1.42548 D19 0.00000 -0.01282 0.00000 -0.12174 -0.12169 -0.12169 D20 3.14159 0.00723 0.00000 0.09000 0.08987 -3.05173 D21 1.60275 -0.00055 0.00000 -0.00546 -0.00457 1.59818 D22 -1.04632 -0.00261 0.00000 -0.02252 -0.02301 -1.06932 D23 -3.14159 0.00077 0.00000 0.00741 0.00640 -3.13519 D24 1.04879 -0.00197 0.00000 -0.01724 -0.02092 1.02787 D25 1.04649 0.00009 0.00000 -0.00098 0.00129 1.04777 D26 -1.04879 0.00347 0.00000 0.02895 0.03069 -1.01810 D27 3.14159 0.00073 0.00000 0.00430 0.00337 -3.13822 D28 -3.14159 -0.00290 0.00000 -0.02256 -0.02256 3.11904 D29 1.04632 0.00048 0.00000 0.00737 0.00685 1.05316 D30 -1.04649 -0.00226 0.00000 -0.01728 -0.02047 -1.06696 D31 1.54205 0.00820 0.00000 0.03674 0.03670 1.57875 D32 -1.59955 0.02085 0.00000 0.15501 0.15501 -1.44453 D33 3.14159 0.00757 0.00000 0.09120 0.09050 -3.05110 D34 0.00000 0.02022 0.00000 0.20946 0.20881 0.20881 D35 0.00000 -0.01094 0.00000 -0.12394 -0.12398 -0.12399 D36 3.14159 0.00171 0.00000 -0.00567 -0.00567 3.13592 D37 1.53884 -0.01210 0.00000 -0.11280 -0.11336 1.42548 D38 -3.14159 0.00017 0.00000 0.00347 0.00376 -3.13784 D39 0.00000 -0.01988 0.00000 -0.20826 -0.20780 -0.20780 D40 -1.60275 0.00055 0.00000 0.00546 0.00457 -1.59818 D41 0.00000 0.01282 0.00000 0.12174 0.12169 0.12169 D42 -3.14159 -0.00723 0.00000 -0.09000 -0.08987 3.05173 Item Value Threshold Converged? Maximum Force 0.026724 0.000450 NO RMS Force 0.009275 0.000300 NO Maximum Displacement 0.210929 0.001800 NO RMS Displacement 0.065454 0.001200 NO Predicted change in Energy=-3.445641D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.677136 1.465800 0.030848 2 1 0 -2.633366 1.531218 -0.197005 3 1 0 -4.160833 2.329636 0.442201 4 6 0 -4.302984 0.240115 0.029940 5 1 0 -5.328413 0.165600 0.339533 6 6 0 -3.671976 -0.867736 -0.494820 7 1 0 -4.155583 -1.824504 -0.493826 8 1 0 -2.628492 -0.825656 -0.728841 9 6 0 -4.211215 -0.358938 -2.566135 10 1 0 -5.254985 -0.424356 -2.338282 11 1 0 -3.727518 -1.222774 -2.977488 12 6 0 -3.585367 0.866747 -2.565227 13 1 0 -2.559938 0.941262 -2.874820 14 6 0 -4.216375 1.974598 -2.040467 15 1 0 -3.732768 2.931366 -2.041461 16 1 0 -5.259860 1.932518 -1.806446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070352 0.000000 3 H 1.072094 1.838263 0.000000 4 C 1.376223 2.122752 2.134541 0.000000 5 H 2.124269 3.068561 2.461064 1.073735 0.000000 6 C 2.392017 2.631043 3.367518 1.378723 2.123137 7 H 3.366050 3.696771 4.258292 2.135113 2.455714 8 H 2.632024 2.416139 3.698009 2.124980 3.068157 9 C 3.218575 3.416880 4.034978 2.665875 3.156925 10 H 3.416880 3.909249 4.063585 2.637480 2.743015 11 H 4.034978 4.063585 4.949913 3.393497 3.936124 12 C 2.665875 2.637480 3.393497 2.764513 3.459399 13 H 3.156925 2.743015 3.936124 3.459399 4.312559 14 C 2.200000 2.469991 2.508540 2.702318 3.189593 15 H 2.538788 2.563419 2.591118 3.443643 3.983048 16 H 2.469511 3.106414 2.534161 2.674350 2.780633 6 7 8 9 10 6 C 0.000000 7 H 1.072045 0.000000 8 H 1.070232 1.839820 0.000000 9 C 2.200000 2.538788 2.469511 0.000000 10 H 2.469991 2.563419 3.106414 1.070352 0.000000 11 H 2.508540 2.591118 2.534161 1.072094 1.838263 12 C 2.702318 3.443643 2.674350 1.376223 2.122752 13 H 3.189593 3.983048 2.780633 2.124269 3.068561 14 C 3.280894 4.102313 3.476084 2.392017 2.631043 15 H 4.102313 5.019187 4.130085 3.366050 3.696771 16 H 3.476084 4.130085 3.961420 2.632024 2.416139 11 12 13 14 15 11 H 0.000000 12 C 2.134541 0.000000 13 H 2.461064 1.073735 0.000000 14 C 3.367518 1.378723 2.123137 0.000000 15 H 4.258292 2.135113 2.455714 1.072045 0.000000 16 H 3.698009 2.124980 3.068157 1.070232 1.839820 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 0.267039 0.912369 1.298491 2 1 0 1.310810 0.977787 1.070638 3 1 0 -0.216657 1.776205 1.709844 4 6 0 -0.358808 -0.313316 1.297583 5 1 0 -1.384238 -0.387831 1.607176 6 6 0 0.272199 -1.421167 0.772824 7 1 0 -0.211407 -2.377935 0.773817 8 1 0 1.315684 -1.379087 0.538802 9 6 0 -0.267039 -0.912369 -1.298491 10 1 0 -1.310810 -0.977787 -1.070638 11 1 0 0.216657 -1.776205 -1.709844 12 6 0 0.358808 0.313316 -1.297583 13 1 0 1.384238 0.387831 -1.607176 14 6 0 -0.272199 1.421167 -0.772824 15 1 0 0.211407 2.377935 -0.773817 16 1 0 -1.315684 1.379087 -0.538802 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5849649 3.8887093 2.4646591 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 230.9881993703 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= 6.90D-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_optFreqModRedundant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001922 0.001155 0.000361 Ang= 0.26 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) = -231.601796416 A.U. after 12 cycles NFock= 12 Conv=0.22D-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 -0.018182972 0.004257951 -0.021111865 2 1 0.001979472 0.001468469 0.009127106 3 1 0.004006184 0.000173419 0.005459531 4 6 0.018096747 -0.008627367 0.033208150 5 1 -0.000638789 0.000336211 -0.000353473 6 6 -0.019101195 0.010918205 -0.021099888 7 1 0.003791402 -0.002387782 0.003450333 8 1 0.002120187 -0.005233332 0.007512493 9 6 0.018182972 -0.004257951 0.021111865 10 1 -0.001979472 -0.001468469 -0.009127106 11 1 -0.004006184 -0.000173419 -0.005459531 12 6 -0.018096747 0.008627367 -0.033208150 13 1 0.000638789 -0.000336211 0.000353473 14 6 0.019101195 -0.010918205 0.021099888 15 1 -0.003791402 0.002387782 -0.003450333 16 1 -0.002120187 0.005233332 -0.007512493 ------------------------------------------------------------------- Cartesian Forces: Max 0.033208150 RMS 0.012049632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010585354 RMS 0.003775132 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.49D-02 DEPred=-3.45D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.51D-01 DXNew= 5.0454D-01 1.9530D+00 Trust test= 1.01D+00 RLast= 6.51D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00966 0.01434 0.01467 0.01578 0.02800 Eigenvalues --- 0.02924 0.03396 0.03906 0.03997 0.04061 Eigenvalues --- 0.04234 0.04373 0.05977 0.06014 0.06108 Eigenvalues --- 0.06140 0.06869 0.06989 0.07466 0.07739 Eigenvalues --- 0.09278 0.13046 0.13620 0.13889 0.14635 Eigenvalues --- 0.18933 0.27476 0.40330 0.40421 0.40599 Eigenvalues --- 0.40704 0.40808 0.40818 0.40842 0.40868 Eigenvalues --- 0.41025 0.41031 0.43304 0.45227 0.53169 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.28292071D-03 EMin= 9.66188644D-03 Quartic linear search produced a step of 0.85434. Iteration 1 RMS(Cart)= 0.06037592 RMS(Int)= 0.01029353 Iteration 2 RMS(Cart)= 0.00677108 RMS(Int)= 0.00596734 Iteration 3 RMS(Cart)= 0.00006123 RMS(Int)= 0.00596701 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00596701 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.52D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02267 0.00008 0.00057 0.00291 0.00348 2.02615 R2 2.02596 0.00043 0.00338 -0.00140 0.00198 2.02795 R3 2.60068 0.00110 -0.04065 0.04806 0.00741 2.60809 R4 4.15740 0.00655 0.00000 0.00000 0.00000 4.15740 R5 2.02906 0.00048 0.00603 -0.00379 0.00224 2.03131 R6 2.60541 0.00043 -0.03661 0.03970 0.00309 2.60850 R7 2.02587 0.00042 0.00330 -0.00137 0.00193 2.02781 R8 2.02245 0.00022 0.00038 0.00282 0.00320 2.02565 R9 4.15740 0.00655 0.00000 0.00000 0.00000 4.15740 R10 2.02267 0.00008 0.00057 0.00291 0.00348 2.02615 R11 2.02596 0.00043 0.00338 -0.00140 0.00198 2.02795 R12 2.60068 0.00110 -0.04065 0.04806 0.00741 2.60809 R13 2.02906 0.00048 0.00603 -0.00379 0.00224 2.03131 R14 2.60541 0.00043 -0.03661 0.03970 0.00309 2.60850 R15 2.02587 0.00042 0.00330 -0.00137 0.00193 2.02781 R16 2.02245 0.00022 0.00038 0.00282 0.00320 2.02565 A1 2.06281 -0.00222 -0.02699 0.00009 -0.04274 2.02007 A2 2.09181 -0.00042 -0.00221 -0.00708 -0.02212 2.06969 A3 1.59526 0.00043 0.02248 0.03910 0.06233 1.65759 A4 2.10911 0.00083 0.01257 -0.00787 -0.01056 2.09855 A5 1.63516 0.00600 0.09906 0.00412 0.10063 1.73579 A6 1.66482 0.00208 0.03467 0.02744 0.06072 1.72554 A7 2.08968 -0.00090 -0.00402 -0.00414 -0.00897 2.08072 A8 2.10338 0.00086 0.00768 -0.00097 -0.00528 2.09810 A9 2.08411 -0.00059 -0.00879 0.00130 -0.00808 2.07603 A10 2.10635 0.00085 0.01021 -0.00433 -0.00858 2.09777 A11 2.09194 -0.00056 -0.00210 -0.00481 -0.02353 2.06841 A12 1.63117 0.00641 0.09565 -0.00445 0.08988 1.72104 A13 2.06590 -0.00218 -0.02434 -0.00430 -0.03975 2.02616 A14 1.66765 0.00209 0.03709 0.02823 0.06313 1.73078 A15 1.59481 0.00042 0.02210 0.04122 0.06368 1.65849 A16 1.59526 0.00043 0.02248 0.03910 0.06233 1.65759 A17 1.63516 0.00600 0.09906 0.00412 0.10063 1.73579 A18 1.66482 0.00208 0.03467 0.02744 0.06072 1.72554 A19 2.06281 -0.00222 -0.02699 0.00009 -0.04274 2.02007 A20 2.09181 -0.00042 -0.00221 -0.00708 -0.02212 2.06969 A21 2.10911 0.00083 0.01257 -0.00787 -0.01056 2.09855 A22 2.08968 -0.00090 -0.00402 -0.00414 -0.00897 2.08072 A23 2.10338 0.00086 0.00768 -0.00097 -0.00528 2.09810 A24 2.08411 -0.00059 -0.00879 0.00130 -0.00808 2.07603 A25 1.63117 0.00641 0.09565 -0.00445 0.08988 1.72104 A26 1.66765 0.00209 0.03709 0.02823 0.06313 1.73078 A27 1.59481 0.00042 0.02210 0.04122 0.06368 1.65849 A28 2.10635 0.00085 0.01021 -0.00433 -0.00858 2.09777 A29 2.09194 -0.00056 -0.00210 -0.00481 -0.02353 2.06841 A30 2.06590 -0.00218 -0.02434 -0.00430 -0.03975 2.02616 D1 3.05110 -0.00427 -0.07732 -0.03438 -0.10875 2.94234 D2 -0.20881 -0.01059 -0.17839 -0.07168 -0.24655 -0.45536 D3 0.12399 0.00588 0.10592 0.04640 0.15002 0.27400 D4 -3.13592 -0.00043 0.00485 0.00911 0.01221 -3.12370 D5 -1.57875 -0.00261 -0.03136 0.02605 -0.00532 -1.58407 D6 1.44453 -0.00893 -0.13243 -0.01125 -0.14312 1.30141 D7 1.06932 0.00187 0.01966 0.00183 0.02277 1.09209 D8 -1.04777 -0.00023 -0.00110 0.00321 -0.00096 -1.04874 D9 -3.11904 0.00175 0.01927 0.00017 0.01995 -3.09908 D10 3.13519 0.00005 -0.00547 0.00556 0.00168 3.13688 D11 1.01810 -0.00204 -0.02622 0.00695 -0.02205 0.99605 D12 -1.05316 -0.00007 -0.00585 0.00390 -0.00113 -1.05430 D13 -1.02787 0.00207 0.01787 0.00187 0.02598 -1.00189 D14 3.13822 -0.00003 -0.00288 0.00325 0.00225 3.14047 D15 1.06696 0.00195 0.01749 0.00021 0.02317 1.09012 D16 3.13784 -0.00005 -0.00321 -0.00047 -0.00243 3.13541 D17 0.20780 0.01058 0.17753 0.07393 0.24815 0.45595 D18 -1.42548 0.00644 0.09685 0.02927 0.12656 -1.29892 D19 -0.12169 -0.00636 -0.10397 -0.03801 -0.13992 -0.26161 D20 -3.05173 0.00427 0.07678 0.03639 0.11066 -2.94107 D21 1.59818 0.00012 -0.00391 -0.00827 -0.01093 1.58724 D22 -1.06932 -0.00187 -0.01966 -0.00183 -0.02277 -1.09209 D23 -3.13519 -0.00005 0.00547 -0.00556 -0.00168 -3.13688 D24 1.02787 -0.00207 -0.01787 -0.00187 -0.02598 1.00189 D25 1.04777 0.00023 0.00110 -0.00321 0.00096 1.04874 D26 -1.01810 0.00204 0.02622 -0.00695 0.02205 -0.99605 D27 -3.13822 0.00003 0.00288 -0.00325 -0.00225 -3.14047 D28 3.11904 -0.00175 -0.01927 -0.00017 -0.01995 3.09908 D29 1.05316 0.00007 0.00585 -0.00390 0.00113 1.05430 D30 -1.06696 -0.00195 -0.01749 -0.00021 -0.02317 -1.09012 D31 1.57875 0.00261 0.03136 -0.02605 0.00532 1.58407 D32 -1.44453 0.00893 0.13243 0.01125 0.14312 -1.30141 D33 -3.05110 0.00427 0.07732 0.03438 0.10875 -2.94234 D34 0.20881 0.01059 0.17839 0.07168 0.24655 0.45536 D35 -0.12399 -0.00588 -0.10592 -0.04640 -0.15002 -0.27400 D36 3.13592 0.00043 -0.00485 -0.00911 -0.01221 3.12370 D37 1.42548 -0.00644 -0.09685 -0.02927 -0.12656 1.29892 D38 -3.13784 0.00005 0.00321 0.00047 0.00243 -3.13541 D39 -0.20780 -0.01058 -0.17753 -0.07393 -0.24815 -0.45595 D40 -1.59818 -0.00012 0.00391 0.00827 0.01093 -1.58724 D41 0.12169 0.00636 0.10397 0.03801 0.13992 0.26161 D42 3.05173 -0.00427 -0.07678 -0.03639 -0.11066 2.94107 Item Value Threshold Converged? Maximum Force 0.010585 0.000450 NO RMS Force 0.003686 0.000300 NO Maximum Displacement 0.195076 0.001800 NO RMS Displacement 0.064538 0.001200 NO Predicted change in Energy=-1.212501D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.696392 1.474972 0.045567 2 1 0 -2.635197 1.532864 -0.096237 3 1 0 -4.147641 2.316068 0.536045 4 6 0 -4.285798 0.229174 0.118950 5 1 0 -5.307763 0.150495 0.442763 6 6 0 -3.693827 -0.856535 -0.494396 7 1 0 -4.149407 -1.826109 -0.432353 8 1 0 -2.632704 -0.843070 -0.645593 9 6 0 -4.191959 -0.368110 -2.580854 10 1 0 -5.253154 -0.426002 -2.439050 11 1 0 -3.740710 -1.209206 -3.071332 12 6 0 -3.602553 0.877688 -2.654237 13 1 0 -2.580588 0.956367 -2.978050 14 6 0 -4.194524 1.963397 -2.040891 15 1 0 -3.738944 2.932971 -2.102934 16 1 0 -5.255647 1.949932 -1.889694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072191 0.000000 3 H 1.073143 1.816776 0.000000 4 C 1.380144 2.114331 2.132646 0.000000 5 H 2.123328 3.056808 2.458514 1.074922 0.000000 6 C 2.393218 2.643569 3.366476 1.380358 2.120652 7 H 3.366121 3.699798 4.253872 2.132306 2.452464 8 H 2.642433 2.438619 3.697493 2.113517 3.054116 9 C 3.246633 3.494357 4.113615 2.766675 3.264387 10 H 3.494357 4.022391 4.194317 2.812187 2.939417 11 H 4.113615 4.194317 5.060267 3.541744 4.080845 12 C 2.766675 2.812187 3.541744 2.928815 3.609426 13 H 3.264387 2.939417 4.080845 3.609426 4.448468 14 C 2.200000 2.529533 2.601379 2.771421 3.270237 15 H 2.596849 2.684286 2.740768 3.542081 4.084598 16 H 2.530236 3.202685 2.691828 2.817137 2.946361 6 7 8 9 10 6 C 0.000000 7 H 1.073069 0.000000 8 H 1.071925 1.819952 0.000000 9 C 2.200000 2.596849 2.530236 0.000000 10 H 2.529533 2.684286 3.202685 1.072191 0.000000 11 H 2.601379 2.740768 2.691828 1.073143 1.816776 12 C 2.771421 3.542081 2.817137 1.380144 2.114331 13 H 3.270237 4.084598 2.946361 2.123328 3.056808 14 C 3.254898 4.117012 3.501771 2.393218 2.643569 15 H 4.117012 5.060451 4.195962 3.366121 3.699798 16 H 3.501771 4.195962 4.028458 2.642433 2.438619 11 12 13 14 15 11 H 0.000000 12 C 2.132646 0.000000 13 H 2.458514 1.074922 0.000000 14 C 3.366476 1.380358 2.120652 0.000000 15 H 4.253872 2.132306 2.452464 1.073069 0.000000 16 H 3.697493 2.113517 3.054116 1.071925 1.819952 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 0.247784 0.921541 1.313210 2 1 0 1.308979 0.979433 1.171406 3 1 0 -0.203465 1.762637 1.803688 4 6 0 -0.341623 -0.324257 1.386593 5 1 0 -1.363587 -0.402936 1.710406 6 6 0 0.250348 -1.409966 0.773248 7 1 0 -0.205231 -2.379540 0.835290 8 1 0 1.311471 -1.396501 0.622050 9 6 0 -0.247784 -0.921541 -1.313210 10 1 0 -1.308979 -0.979433 -1.171406 11 1 0 0.203465 -1.762637 -1.803688 12 6 0 0.341623 0.324257 -1.386593 13 1 0 1.363587 0.402936 -1.710406 14 6 0 -0.250348 1.409966 -0.773248 15 1 0 0.205231 2.379540 -0.835290 16 1 0 -1.311471 1.396501 -0.622050 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6122139 3.6773774 2.3640948 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 228.4859723252 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= 7.35D-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_optFreqModRedundant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000869 -0.000511 -0.000079 Ang= 0.12 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) = -231.614347684 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0020 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 -0.006603861 0.002846713 -0.009222278 2 1 0.000336749 0.002267503 -0.000088698 3 1 0.000152703 0.001240639 -0.000442539 4 6 0.003868689 -0.000964035 0.002185388 5 1 -0.000105912 0.000307966 0.000262611 6 6 -0.007053174 0.002624331 -0.010322179 7 1 0.000700081 -0.001085908 -0.000587122 8 1 0.000454145 -0.002488941 -0.001163805 9 6 0.006603861 -0.002846713 0.009222278 10 1 -0.000336749 -0.002267503 0.000088698 11 1 -0.000152703 -0.001240639 0.000442539 12 6 -0.003868689 0.000964035 -0.002185388 13 1 0.000105912 -0.000307966 -0.000262611 14 6 0.007053174 -0.002624331 0.010322179 15 1 -0.000700081 0.001085908 0.000587122 16 1 -0.000454145 0.002488941 0.001163805 ------------------------------------------------------------------- Cartesian Forces: Max 0.010322179 RMS 0.003750471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010650392 RMS 0.001920119 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.26D-02 DEPred=-1.21D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 7.30D-01 DXNew= 8.4853D-01 2.1909D+00 Trust test= 1.04D+00 RLast= 7.30D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00963 0.01431 0.01463 0.01569 0.02773 Eigenvalues --- 0.02923 0.03349 0.03831 0.03909 0.04072 Eigenvalues --- 0.04145 0.04437 0.05640 0.05931 0.06058 Eigenvalues --- 0.06081 0.06781 0.06875 0.07366 0.07621 Eigenvalues --- 0.08790 0.12761 0.13261 0.13581 0.14454 Eigenvalues --- 0.18591 0.27528 0.40307 0.40422 0.40598 Eigenvalues --- 0.40703 0.40807 0.40814 0.40839 0.40865 Eigenvalues --- 0.41025 0.41030 0.43164 0.45207 0.53266 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.25217935D-03 EMin= 9.62885061D-03 Quartic linear search produced a step of 0.05421. Iteration 1 RMS(Cart)= 0.02252115 RMS(Int)= 0.00039755 Iteration 2 RMS(Cart)= 0.00030473 RMS(Int)= 0.00022330 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00022330 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.47D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02615 0.00047 0.00019 0.00153 0.00172 2.02787 R2 2.02795 0.00071 0.00011 0.00229 0.00240 2.03034 R3 2.60809 0.00275 0.00040 0.00137 0.00177 2.60987 R4 4.15740 -0.01065 0.00000 0.00000 0.00000 4.15740 R5 2.03131 0.00016 0.00012 0.00168 0.00180 2.03311 R6 2.60850 0.00291 0.00017 0.00072 0.00089 2.60939 R7 2.02781 0.00065 0.00010 0.00235 0.00245 2.03026 R8 2.02565 0.00058 0.00017 0.00183 0.00201 2.02765 R9 4.15740 -0.01065 0.00000 0.00000 0.00000 4.15740 R10 2.02615 0.00047 0.00019 0.00153 0.00172 2.02787 R11 2.02795 0.00071 0.00011 0.00229 0.00240 2.03034 R12 2.60809 0.00275 0.00040 0.00137 0.00177 2.60987 R13 2.03131 0.00016 0.00012 0.00168 0.00180 2.03311 R14 2.60850 0.00291 0.00017 0.00072 0.00089 2.60939 R15 2.02781 0.00065 0.00010 0.00235 0.00245 2.03026 R16 2.02565 0.00058 0.00017 0.00183 0.00201 2.02765 A1 2.02007 -0.00086 -0.00232 -0.01469 -0.01761 2.00246 A2 2.06969 0.00006 -0.00120 0.02160 0.01998 2.08966 A3 1.65759 -0.00117 0.00338 -0.01790 -0.01435 1.64324 A4 2.09855 0.00118 -0.00057 0.00218 0.00113 2.09969 A5 1.73579 -0.00012 0.00546 -0.00351 0.00205 1.73784 A6 1.72554 0.00037 0.00329 0.00109 0.00401 1.72955 A7 2.08072 -0.00109 -0.00049 -0.01480 -0.01530 2.06542 A8 2.09810 0.00140 -0.00029 0.02522 0.02447 2.12257 A9 2.07603 -0.00045 -0.00044 -0.01017 -0.01060 2.06543 A10 2.09777 0.00115 -0.00047 0.00145 0.00051 2.09828 A11 2.06841 0.00023 -0.00128 0.02418 0.02244 2.09084 A12 1.72104 0.00062 0.00487 0.00753 0.01213 1.73317 A13 2.02616 -0.00117 -0.00215 -0.02001 -0.02262 2.00353 A14 1.73078 -0.00004 0.00342 -0.00048 0.00305 1.73383 A15 1.65849 -0.00115 0.00345 -0.02026 -0.01685 1.64164 A16 1.65759 -0.00117 0.00338 -0.01790 -0.01435 1.64324 A17 1.73579 -0.00012 0.00546 -0.00351 0.00205 1.73784 A18 1.72554 0.00037 0.00329 0.00109 0.00401 1.72955 A19 2.02007 -0.00086 -0.00232 -0.01469 -0.01761 2.00246 A20 2.06969 0.00006 -0.00120 0.02160 0.01998 2.08966 A21 2.09855 0.00118 -0.00057 0.00218 0.00113 2.09969 A22 2.08072 -0.00109 -0.00049 -0.01480 -0.01530 2.06542 A23 2.09810 0.00140 -0.00029 0.02522 0.02447 2.12257 A24 2.07603 -0.00045 -0.00044 -0.01017 -0.01060 2.06543 A25 1.72104 0.00062 0.00487 0.00753 0.01213 1.73317 A26 1.73078 -0.00004 0.00342 -0.00048 0.00305 1.73383 A27 1.65849 -0.00115 0.00345 -0.02026 -0.01685 1.64164 A28 2.09777 0.00115 -0.00047 0.00145 0.00051 2.09828 A29 2.06841 0.00023 -0.00128 0.02418 0.02244 2.09084 A30 2.02616 -0.00117 -0.00215 -0.02001 -0.02262 2.00353 D1 2.94234 0.00041 -0.00590 -0.00282 -0.00851 2.93383 D2 -0.45536 -0.00029 -0.01337 -0.00325 -0.01646 -0.47182 D3 0.27400 -0.00024 0.00813 -0.02025 -0.01224 0.26177 D4 -3.12370 -0.00093 0.00066 -0.02068 -0.02019 3.13929 D5 -1.58407 -0.00074 -0.00029 -0.01746 -0.01773 -1.60180 D6 1.30141 -0.00143 -0.00776 -0.01789 -0.02568 1.27573 D7 1.09209 0.00160 0.00123 0.04724 0.04853 1.14062 D8 -1.04874 0.00023 -0.00005 0.04367 0.04352 -1.00521 D9 -3.09908 0.00170 0.00108 0.06897 0.07000 -3.02908 D10 3.13688 0.00042 0.00009 0.02732 0.02752 -3.11879 D11 0.99605 -0.00095 -0.00120 0.02375 0.02251 1.01856 D12 -1.05430 0.00052 -0.00006 0.04905 0.04898 -1.00531 D13 -1.00189 0.00175 0.00141 0.02891 0.03053 -0.97136 D14 3.14047 0.00037 0.00012 0.02535 0.02552 -3.11719 D15 1.09012 0.00184 0.00126 0.05064 0.05200 1.14212 D16 3.13541 0.00057 -0.00013 0.00946 0.00950 -3.13828 D17 0.45595 0.00036 0.01345 0.00115 0.01456 0.47052 D18 -1.29892 0.00129 0.00686 0.01424 0.02125 -1.27767 D19 -0.26161 -0.00022 -0.00759 0.00834 0.00086 -0.26075 D20 -2.94107 -0.00042 0.00600 0.00003 0.00593 -2.93514 D21 1.58724 0.00050 -0.00059 0.01312 0.01262 1.59986 D22 -1.09209 -0.00160 -0.00123 -0.04724 -0.04853 -1.14062 D23 -3.13688 -0.00042 -0.00009 -0.02732 -0.02752 3.11879 D24 1.00189 -0.00175 -0.00141 -0.02891 -0.03053 0.97136 D25 1.04874 -0.00023 0.00005 -0.04367 -0.04352 1.00521 D26 -0.99605 0.00095 0.00120 -0.02375 -0.02251 -1.01856 D27 -3.14047 -0.00037 -0.00012 -0.02535 -0.02552 3.11719 D28 3.09908 -0.00170 -0.00108 -0.06897 -0.07000 3.02908 D29 1.05430 -0.00052 0.00006 -0.04905 -0.04898 1.00531 D30 -1.09012 -0.00184 -0.00126 -0.05064 -0.05200 -1.14212 D31 1.58407 0.00074 0.00029 0.01746 0.01773 1.60180 D32 -1.30141 0.00143 0.00776 0.01789 0.02568 -1.27573 D33 -2.94234 -0.00041 0.00590 0.00282 0.00851 -2.93383 D34 0.45536 0.00029 0.01337 0.00325 0.01646 0.47182 D35 -0.27400 0.00024 -0.00813 0.02025 0.01224 -0.26177 D36 3.12370 0.00093 -0.00066 0.02068 0.02019 -3.13929 D37 1.29892 -0.00129 -0.00686 -0.01424 -0.02125 1.27767 D38 -3.13541 -0.00057 0.00013 -0.00946 -0.00950 3.13828 D39 -0.45595 -0.00036 -0.01345 -0.00115 -0.01456 -0.47052 D40 -1.58724 -0.00050 0.00059 -0.01312 -0.01262 -1.59986 D41 0.26161 0.00022 0.00759 -0.00834 -0.00086 0.26075 D42 2.94107 0.00042 -0.00600 -0.00003 -0.00593 2.93514 Item Value Threshold Converged? Maximum Force 0.002914 0.000450 NO RMS Force 0.001065 0.000300 NO Maximum Displacement 0.089094 0.001800 NO RMS Displacement 0.022505 0.001200 NO Predicted change in Energy=-6.861820D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.702765 1.484892 0.052522 2 1 0 -2.643302 1.580010 -0.089045 3 1 0 -4.167709 2.320738 0.541961 4 6 0 -4.274260 0.229611 0.123610 5 1 0 -5.294140 0.150912 0.457014 6 6 0 -3.701433 -0.862708 -0.497191 7 1 0 -4.166858 -1.828683 -0.429848 8 1 0 -2.642286 -0.884452 -0.667592 9 6 0 -4.185586 -0.378030 -2.587809 10 1 0 -5.245049 -0.473148 -2.446242 11 1 0 -3.720642 -1.213876 -3.077248 12 6 0 -3.614092 0.877251 -2.658897 13 1 0 -2.594211 0.955950 -2.992301 14 6 0 -4.186919 1.969570 -2.038096 15 1 0 -3.721493 2.935545 -2.105439 16 1 0 -5.246066 1.991314 -1.867695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073103 0.000000 3 H 1.074412 1.808497 0.000000 4 C 1.381083 2.128103 2.135225 0.000000 5 H 2.115560 3.060628 2.446265 1.075876 0.000000 6 C 2.411102 2.693157 3.381062 1.380827 2.115337 7 H 3.380510 3.749208 4.261703 2.134110 2.444603 8 H 2.693877 2.531460 3.750090 2.128491 3.060890 9 C 3.267253 3.529360 4.132691 2.780087 3.283233 10 H 3.529360 4.067053 4.230345 2.835567 2.969976 11 H 4.132691 4.230345 5.078587 3.554664 4.102383 12 C 2.780087 2.835567 3.554664 2.932166 3.613728 13 H 3.283233 2.969976 4.102383 3.613728 4.453704 14 C 2.200000 2.516606 2.603917 2.776338 3.280096 15 H 2.600296 2.658160 2.754238 3.549125 4.097996 16 H 2.515050 3.179173 2.660417 2.830777 2.965411 6 7 8 9 10 6 C 0.000000 7 H 1.074367 0.000000 8 H 1.072987 1.808982 0.000000 9 C 2.200000 2.600296 2.515050 0.000000 10 H 2.516606 2.658160 3.179173 1.073103 0.000000 11 H 2.603917 2.754238 2.660417 1.074412 1.808497 12 C 2.776338 3.549125 2.830777 1.381083 2.128103 13 H 3.280096 4.097996 2.965411 2.115560 3.060628 14 C 3.260656 4.124753 3.522728 2.411102 2.693157 15 H 4.124753 5.069895 4.221904 3.380510 3.749208 16 H 3.522728 4.221904 4.060782 2.693877 2.531460 11 12 13 14 15 11 H 0.000000 12 C 2.135225 0.000000 13 H 2.446265 1.075876 0.000000 14 C 3.381062 1.380827 2.115337 0.000000 15 H 4.261703 2.134110 2.444603 1.074367 0.000000 16 H 3.750090 2.128491 3.060890 1.072987 1.808982 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 0.241410 0.931461 1.320166 2 1 0 1.300873 1.026579 1.178599 3 1 0 -0.223533 1.767307 1.809605 4 6 0 -0.330084 -0.323820 1.391253 5 1 0 -1.349965 -0.402519 1.724657 6 6 0 0.242743 -1.416139 0.770452 7 1 0 -0.222683 -2.382114 0.837796 8 1 0 1.301890 -1.437883 0.600052 9 6 0 -0.241410 -0.931461 -1.320166 10 1 0 -1.300873 -1.026579 -1.178599 11 1 0 0.223533 -1.767307 -1.809605 12 6 0 0.330084 0.323820 -1.391253 13 1 0 1.349965 0.402519 -1.724657 14 6 0 -0.242743 1.416139 -0.770452 15 1 0 0.222683 2.382114 -0.837796 16 1 0 -1.301890 1.437883 -0.600052 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5673124 3.6756506 2.3409437 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9326856637 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= 7.67D-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_optFreqModRedundant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000142 0.000028 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (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) = -231.615087103 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0021 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 -0.003018937 0.003123461 -0.010638912 2 1 -0.000093885 -0.000284785 -0.000021704 3 1 -0.000676176 -0.000178048 -0.000519816 4 6 0.001675374 -0.000250096 0.001802750 5 1 0.000186864 -0.000047085 0.000183274 6 6 -0.003295055 0.001333809 -0.011058266 7 1 -0.000478956 0.000256489 -0.000260574 8 1 -0.000038592 0.000234578 0.000245341 9 6 0.003018937 -0.003123461 0.010638912 10 1 0.000093885 0.000284785 0.000021704 11 1 0.000676176 0.000178048 0.000519816 12 6 -0.001675374 0.000250096 -0.001802750 13 1 -0.000186864 0.000047085 -0.000183274 14 6 0.003295055 -0.001333809 0.011058266 15 1 0.000478956 -0.000256489 0.000260574 16 1 0.000038592 -0.000234578 -0.000245341 ------------------------------------------------------------------- Cartesian Forces: Max 0.011058266 RMS 0.003381922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010722993 RMS 0.001642640 Search for a local minimum. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -7.39D-04 DEPred=-6.86D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.16D-01 DXNew= 1.4270D+00 6.4743D-01 Trust test= 1.08D+00 RLast= 2.16D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00961 0.01321 0.01463 0.01587 0.02775 Eigenvalues --- 0.02934 0.03348 0.03622 0.03832 0.03959 Eigenvalues --- 0.04146 0.04408 0.05930 0.06050 0.06074 Eigenvalues --- 0.06542 0.06770 0.06874 0.07359 0.07613 Eigenvalues --- 0.08172 0.12947 0.13255 0.13539 0.14316 Eigenvalues --- 0.18564 0.27542 0.40308 0.40414 0.40598 Eigenvalues --- 0.40702 0.40808 0.40814 0.40842 0.40865 Eigenvalues --- 0.41030 0.41088 0.43176 0.45209 0.53201 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.37838634D-04 EMin= 9.60759639D-03 Quartic linear search produced a step of 0.15584. Iteration 1 RMS(Cart)= 0.00747438 RMS(Int)= 0.00004131 Iteration 2 RMS(Cart)= 0.00003634 RMS(Int)= 0.00003069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003069 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.37D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02787 -0.00012 0.00027 -0.00041 -0.00014 2.02773 R2 2.03034 -0.00008 0.00037 -0.00039 -0.00002 2.03033 R3 2.60987 0.00019 0.00028 0.00032 0.00059 2.61046 R4 4.15740 -0.01072 0.00000 0.00000 0.00000 4.15740 R5 2.03311 -0.00012 0.00028 -0.00005 0.00023 2.03334 R6 2.60939 0.00024 0.00014 0.00088 0.00101 2.61040 R7 2.03026 -0.00004 0.00038 -0.00033 0.00005 2.03031 R8 2.02765 -0.00008 0.00031 -0.00019 0.00013 2.02778 R9 4.15740 -0.01072 0.00000 0.00000 0.00000 4.15740 R10 2.02787 -0.00012 0.00027 -0.00041 -0.00014 2.02773 R11 2.03034 -0.00008 0.00037 -0.00039 -0.00002 2.03033 R12 2.60987 0.00019 0.00028 0.00032 0.00059 2.61046 R13 2.03311 -0.00012 0.00028 -0.00005 0.00023 2.03334 R14 2.60939 0.00024 0.00014 0.00088 0.00101 2.61040 R15 2.03026 -0.00004 0.00038 -0.00033 0.00005 2.03031 R16 2.02765 -0.00008 0.00031 -0.00019 0.00013 2.02778 A1 2.00246 0.00035 -0.00274 0.00612 0.00334 2.00580 A2 2.08966 -0.00024 0.00311 -0.00240 0.00072 2.09038 A3 1.64324 -0.00032 -0.00224 -0.00167 -0.00388 1.63936 A4 2.09969 -0.00007 0.00018 -0.00344 -0.00323 2.09646 A5 1.73784 -0.00036 0.00032 -0.00630 -0.00593 1.73191 A6 1.72955 0.00055 0.00062 0.00719 0.00772 1.73727 A7 2.06542 -0.00014 -0.00238 -0.00135 -0.00371 2.06171 A8 2.12257 0.00013 0.00381 0.00103 0.00476 2.12733 A9 2.06543 -0.00010 -0.00165 -0.00120 -0.00282 2.06261 A10 2.09828 0.00007 0.00008 -0.00137 -0.00127 2.09700 A11 2.09084 -0.00029 0.00350 -0.00445 -0.00095 2.08990 A12 1.73317 0.00008 0.00189 0.00399 0.00578 1.73895 A13 2.00353 0.00024 -0.00353 0.00471 0.00117 2.00470 A14 1.73383 0.00006 0.00047 -0.00290 -0.00238 1.73145 A15 1.64164 -0.00021 -0.00263 0.00132 -0.00130 1.64033 A16 1.64324 -0.00032 -0.00224 -0.00167 -0.00388 1.63936 A17 1.73784 -0.00036 0.00032 -0.00630 -0.00593 1.73191 A18 1.72955 0.00055 0.00062 0.00719 0.00772 1.73727 A19 2.00246 0.00035 -0.00274 0.00612 0.00334 2.00580 A20 2.08966 -0.00024 0.00311 -0.00240 0.00072 2.09038 A21 2.09969 -0.00007 0.00018 -0.00344 -0.00323 2.09646 A22 2.06542 -0.00014 -0.00238 -0.00135 -0.00371 2.06171 A23 2.12257 0.00013 0.00381 0.00103 0.00476 2.12733 A24 2.06543 -0.00010 -0.00165 -0.00120 -0.00282 2.06261 A25 1.73317 0.00008 0.00189 0.00399 0.00578 1.73895 A26 1.73383 0.00006 0.00047 -0.00290 -0.00238 1.73145 A27 1.64164 -0.00021 -0.00263 0.00132 -0.00130 1.64033 A28 2.09828 0.00007 0.00008 -0.00137 -0.00127 2.09700 A29 2.09084 -0.00029 0.00350 -0.00445 -0.00095 2.08990 A30 2.00353 0.00024 -0.00353 0.00471 0.00117 2.00470 D1 2.93383 0.00007 -0.00133 -0.00520 -0.00650 2.92733 D2 -0.47182 -0.00043 -0.00257 -0.01201 -0.01457 -0.48640 D3 0.26177 -0.00012 -0.00191 -0.00748 -0.00939 0.25237 D4 3.13929 -0.00062 -0.00315 -0.01429 -0.01746 3.12183 D5 -1.60180 -0.00003 -0.00276 -0.00342 -0.00619 -1.60799 D6 1.27573 -0.00053 -0.00400 -0.01024 -0.01426 1.26147 D7 1.14062 0.00012 0.00756 0.00298 0.01055 1.15117 D8 -1.00521 0.00001 0.00678 0.00409 0.01087 -0.99435 D9 -3.02908 -0.00021 0.01091 -0.00057 0.01032 -3.01876 D10 -3.11879 0.00035 0.00429 0.00786 0.01218 -3.10661 D11 1.01856 0.00024 0.00351 0.00898 0.01250 1.03106 D12 -1.00531 0.00002 0.00763 0.00432 0.01195 -0.99336 D13 -0.97136 0.00034 0.00476 0.00453 0.00931 -0.96205 D14 -3.11719 0.00022 0.00398 0.00564 0.00963 -3.10756 D15 1.14212 0.00001 0.00810 0.00098 0.00908 1.15121 D16 -3.13828 0.00063 0.00148 0.01331 0.01482 -3.12346 D17 0.47052 0.00051 0.00227 0.01476 0.01704 0.48755 D18 -1.27767 0.00078 0.00331 0.01196 0.01530 -1.26236 D19 -0.26075 0.00012 0.00013 0.00647 0.00661 -0.25414 D20 -2.93514 0.00000 0.00092 0.00792 0.00883 -2.92631 D21 1.59986 0.00027 0.00197 0.00512 0.00710 1.60696 D22 -1.14062 -0.00012 -0.00756 -0.00298 -0.01055 -1.15117 D23 3.11879 -0.00035 -0.00429 -0.00786 -0.01218 3.10661 D24 0.97136 -0.00034 -0.00476 -0.00453 -0.00931 0.96205 D25 1.00521 -0.00001 -0.00678 -0.00409 -0.01087 0.99435 D26 -1.01856 -0.00024 -0.00351 -0.00898 -0.01250 -1.03106 D27 3.11719 -0.00022 -0.00398 -0.00564 -0.00963 3.10756 D28 3.02908 0.00021 -0.01091 0.00057 -0.01032 3.01876 D29 1.00531 -0.00002 -0.00763 -0.00432 -0.01195 0.99336 D30 -1.14212 -0.00001 -0.00810 -0.00098 -0.00908 -1.15121 D31 1.60180 0.00003 0.00276 0.00342 0.00619 1.60799 D32 -1.27573 0.00053 0.00400 0.01024 0.01426 -1.26147 D33 -2.93383 -0.00007 0.00133 0.00520 0.00650 -2.92733 D34 0.47182 0.00043 0.00257 0.01201 0.01457 0.48640 D35 -0.26177 0.00012 0.00191 0.00748 0.00939 -0.25237 D36 -3.13929 0.00062 0.00315 0.01429 0.01746 -3.12183 D37 1.27767 -0.00078 -0.00331 -0.01196 -0.01530 1.26236 D38 3.13828 -0.00063 -0.00148 -0.01331 -0.01482 3.12346 D39 -0.47052 -0.00051 -0.00227 -0.01476 -0.01704 -0.48755 D40 -1.59986 -0.00027 -0.00197 -0.00512 -0.00710 -1.60696 D41 0.26075 -0.00012 -0.00013 -0.00647 -0.00661 0.25414 D42 2.93514 0.00000 -0.00092 -0.00792 -0.00883 2.92631 Item Value Threshold Converged? Maximum Force 0.000784 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.024805 0.001800 NO RMS Displacement 0.007467 0.001200 NO Predicted change in Energy=-8.152818D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.704786 1.485690 0.053043 2 1 0 -2.645988 1.586770 -0.088801 3 1 0 -4.178406 2.319736 0.537186 4 6 0 -4.269425 0.227326 0.130241 5 1 0 -5.287243 0.148025 0.470140 6 6 0 -3.704172 -0.865846 -0.497159 7 1 0 -4.176084 -1.828882 -0.432449 8 1 0 -2.645123 -0.892974 -0.667822 9 6 0 -4.183565 -0.378828 -2.588330 10 1 0 -5.242363 -0.479908 -2.446486 11 1 0 -3.709945 -1.212874 -3.072473 12 6 0 -3.618926 0.879536 -2.665528 13 1 0 -2.601108 0.958837 -3.005427 14 6 0 -4.184179 1.972708 -2.038128 15 1 0 -3.712268 2.935744 -2.102838 16 1 0 -5.243228 1.999836 -1.867465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073029 0.000000 3 H 1.074403 1.810360 0.000000 4 C 1.381397 2.128760 2.133558 0.000000 5 H 2.113643 3.059188 2.439333 1.075999 0.000000 6 C 2.415046 2.702192 3.382706 1.381364 2.114170 7 H 3.382929 3.758452 4.260426 2.133851 2.440799 8 H 2.701957 2.546448 3.758258 2.128458 3.059319 9 C 3.268411 3.532049 4.129301 2.786651 3.293921 10 H 3.532049 4.070750 4.227566 2.843644 2.983793 11 H 4.129301 4.227566 5.072319 3.555921 4.109747 12 C 2.786651 2.843644 3.555921 2.943613 3.626404 13 H 3.293921 2.983793 4.109747 3.626404 4.466800 14 C 2.200000 2.512938 2.598596 2.784861 3.292055 15 H 2.598179 2.648212 2.750722 3.554236 4.107571 16 H 2.513861 3.174890 2.649250 2.842695 2.982538 6 7 8 9 10 6 C 0.000000 7 H 1.074395 0.000000 8 H 1.073055 1.809741 0.000000 9 C 2.200000 2.598179 2.513861 0.000000 10 H 2.512938 2.648212 3.174890 1.073029 0.000000 11 H 2.598596 2.750722 2.649250 1.074403 1.810360 12 C 2.784861 3.554236 2.842695 1.381397 2.128760 13 H 3.292055 4.107571 2.982538 2.113643 3.059188 14 C 3.265330 4.126785 3.529669 2.415046 2.702192 15 H 4.126785 5.070205 4.225771 3.382929 3.758452 16 H 3.529669 4.225771 4.069107 2.701957 2.546448 11 12 13 14 15 11 H 0.000000 12 C 2.133558 0.000000 13 H 2.439333 1.075999 0.000000 14 C 3.382706 1.381364 2.114170 0.000000 15 H 4.260426 2.133851 2.440799 1.074395 0.000000 16 H 3.758258 2.128458 3.059319 1.073055 1.809741 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 0.239389 0.932259 1.320687 2 1 0 1.298188 1.033339 1.178843 3 1 0 -0.234230 1.766305 1.804829 4 6 0 -0.325250 -0.326105 1.397885 5 1 0 -1.343068 -0.405406 1.737783 6 6 0 0.240003 -1.419277 0.770484 7 1 0 -0.231908 -2.382313 0.835194 8 1 0 1.299052 -1.446405 0.599821 9 6 0 -0.239389 -0.932259 -1.320687 10 1 0 -1.298188 -1.033339 -1.178843 11 1 0 0.234230 -1.766305 -1.804829 12 6 0 0.325250 0.326105 -1.397885 13 1 0 1.343068 0.405406 -1.737783 14 6 0 -0.240003 1.419277 -0.770484 15 1 0 0.231908 2.382313 -0.835194 16 1 0 -1.299052 1.446405 -0.599821 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5625316 3.6646074 2.3313435 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7335613976 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= 7.74D-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_optFreqModRedundant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000111 -0.000245 0.000025 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (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) = -231.615180869 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0022 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 -0.002499353 0.002640529 -0.010805791 2 1 -0.000073060 -0.000097153 0.000000084 3 1 -0.000130004 -0.000160266 -0.000093368 4 6 0.000273875 -0.000009749 0.000181327 5 1 0.000048461 -0.000054803 -0.000018471 6 6 -0.002357076 0.002143707 -0.010653227 7 1 -0.000235603 0.000213742 0.000000762 8 1 -0.000076759 0.000144942 -0.000044262 9 6 0.002499353 -0.002640529 0.010805791 10 1 0.000073060 0.000097153 -0.000000084 11 1 0.000130004 0.000160266 0.000093368 12 6 -0.000273875 0.000009749 -0.000181327 13 1 -0.000048461 0.000054803 0.000018471 14 6 0.002357076 -0.002143707 0.010653227 15 1 0.000235603 -0.000213742 -0.000000762 16 1 0.000076759 -0.000144942 0.000044262 ------------------------------------------------------------------- Cartesian Forces: Max 0.010805791 RMS 0.003252798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011270124 RMS 0.001700705 Search for a local minimum. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -9.38D-05 DEPred=-8.15D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 7.84D-02 DXNew= 1.4270D+00 2.3522D-01 Trust test= 1.15D+00 RLast= 7.84D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00960 0.01159 0.01463 0.01586 0.02775 Eigenvalues --- 0.02939 0.03344 0.03740 0.03830 0.03973 Eigenvalues --- 0.04145 0.04386 0.05929 0.06072 0.06079 Eigenvalues --- 0.06561 0.06766 0.06869 0.07353 0.07609 Eigenvalues --- 0.07758 0.12927 0.13230 0.13513 0.14236 Eigenvalues --- 0.18535 0.27552 0.40309 0.40410 0.40598 Eigenvalues --- 0.40701 0.40807 0.40814 0.40836 0.40865 Eigenvalues --- 0.41030 0.41102 0.43181 0.45219 0.53686 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-9.83735924D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17455 -0.17455 Iteration 1 RMS(Cart)= 0.00187946 RMS(Int)= 0.00000491 Iteration 2 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000405 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000405 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.15D-13 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02773 -0.00008 -0.00002 -0.00021 -0.00024 2.02749 R2 2.03033 -0.00011 0.00000 -0.00029 -0.00029 2.03004 R3 2.61046 -0.00009 0.00010 -0.00031 -0.00020 2.61026 R4 4.15740 -0.01127 0.00000 0.00000 0.00000 4.15740 R5 2.03334 -0.00005 0.00004 -0.00005 -0.00001 2.03333 R6 2.61040 -0.00014 0.00018 -0.00028 -0.00010 2.61030 R7 2.03031 -0.00009 0.00001 -0.00021 -0.00020 2.03011 R8 2.02778 -0.00007 0.00002 -0.00025 -0.00023 2.02755 R9 4.15740 -0.01127 0.00000 0.00000 0.00000 4.15740 R10 2.02773 -0.00008 -0.00002 -0.00021 -0.00024 2.02749 R11 2.03033 -0.00011 0.00000 -0.00029 -0.00029 2.03004 R12 2.61046 -0.00009 0.00010 -0.00031 -0.00020 2.61026 R13 2.03334 -0.00005 0.00004 -0.00005 -0.00001 2.03333 R14 2.61040 -0.00014 0.00018 -0.00028 -0.00010 2.61030 R15 2.03031 -0.00009 0.00001 -0.00021 -0.00020 2.03011 R16 2.02778 -0.00007 0.00002 -0.00025 -0.00023 2.02755 A1 2.00580 0.00010 0.00058 0.00094 0.00152 2.00732 A2 2.09038 -0.00007 0.00013 -0.00026 -0.00014 2.09025 A3 1.63936 -0.00003 -0.00068 0.00050 -0.00017 1.63919 A4 2.09646 -0.00004 -0.00056 -0.00108 -0.00164 2.09482 A5 1.73191 -0.00007 -0.00103 0.00028 -0.00075 1.73116 A6 1.73727 0.00013 0.00135 0.00019 0.00153 1.73880 A7 2.06171 0.00004 -0.00065 0.00009 -0.00056 2.06115 A8 2.12733 0.00000 0.00083 0.00088 0.00170 2.12903 A9 2.06261 -0.00006 -0.00049 -0.00098 -0.00147 2.06114 A10 2.09700 -0.00008 -0.00022 -0.00190 -0.00212 2.09488 A11 2.08990 -0.00002 -0.00017 0.00091 0.00074 2.09064 A12 1.73895 -0.00004 0.00101 -0.00076 0.00024 1.73919 A13 2.00470 0.00014 0.00020 0.00193 0.00214 2.00684 A14 1.73145 0.00005 -0.00041 0.00022 -0.00019 1.73126 A15 1.64033 -0.00008 -0.00023 -0.00140 -0.00162 1.63871 A16 1.63936 -0.00003 -0.00068 0.00050 -0.00017 1.63919 A17 1.73191 -0.00007 -0.00103 0.00028 -0.00075 1.73116 A18 1.73727 0.00013 0.00135 0.00019 0.00153 1.73880 A19 2.00580 0.00010 0.00058 0.00094 0.00152 2.00732 A20 2.09038 -0.00007 0.00013 -0.00026 -0.00014 2.09025 A21 2.09646 -0.00004 -0.00056 -0.00108 -0.00164 2.09482 A22 2.06171 0.00004 -0.00065 0.00009 -0.00056 2.06115 A23 2.12733 0.00000 0.00083 0.00088 0.00170 2.12903 A24 2.06261 -0.00006 -0.00049 -0.00098 -0.00147 2.06114 A25 1.73895 -0.00004 0.00101 -0.00076 0.00024 1.73919 A26 1.73145 0.00005 -0.00041 0.00022 -0.00019 1.73126 A27 1.64033 -0.00008 -0.00023 -0.00140 -0.00162 1.63871 A28 2.09700 -0.00008 -0.00022 -0.00190 -0.00212 2.09488 A29 2.08990 -0.00002 -0.00017 0.00091 0.00074 2.09064 A30 2.00470 0.00014 0.00020 0.00193 0.00214 2.00684 D1 2.92733 0.00001 -0.00114 0.00005 -0.00108 2.92625 D2 -0.48640 -0.00007 -0.00254 -0.00016 -0.00271 -0.48910 D3 0.25237 0.00001 -0.00164 0.00078 -0.00086 0.25151 D4 3.12183 -0.00006 -0.00305 0.00056 -0.00249 3.11934 D5 -1.60799 0.00003 -0.00108 0.00069 -0.00039 -1.60838 D6 1.26147 -0.00004 -0.00249 0.00048 -0.00202 1.25946 D7 1.15117 -0.00002 0.00184 0.00063 0.00247 1.15364 D8 -0.99435 0.00006 0.00190 0.00281 0.00471 -0.98964 D9 -3.01876 -0.00007 0.00180 0.00110 0.00289 -3.01587 D10 -3.10661 0.00006 0.00213 0.00175 0.00388 -3.10273 D11 1.03106 0.00014 0.00218 0.00393 0.00611 1.03717 D12 -0.99336 0.00001 0.00209 0.00221 0.00430 -0.98906 D13 -0.96205 0.00003 0.00163 0.00075 0.00238 -0.95967 D14 -3.10756 0.00011 0.00168 0.00293 0.00461 -3.10295 D15 1.15121 -0.00002 0.00159 0.00121 0.00280 1.15401 D16 -3.12346 0.00013 0.00259 0.00093 0.00352 -3.11994 D17 0.48755 0.00000 0.00297 -0.00184 0.00113 0.48868 D18 -1.26236 0.00013 0.00267 0.00003 0.00270 -1.25966 D19 -0.25414 0.00007 0.00115 0.00088 0.00203 -0.25211 D20 -2.92631 -0.00006 0.00154 -0.00190 -0.00036 -2.92667 D21 1.60696 0.00007 0.00124 -0.00003 0.00121 1.60817 D22 -1.15117 0.00002 -0.00184 -0.00063 -0.00247 -1.15364 D23 3.10661 -0.00006 -0.00213 -0.00175 -0.00388 3.10273 D24 0.96205 -0.00003 -0.00163 -0.00075 -0.00238 0.95967 D25 0.99435 -0.00006 -0.00190 -0.00281 -0.00471 0.98964 D26 -1.03106 -0.00014 -0.00218 -0.00393 -0.00611 -1.03717 D27 3.10756 -0.00011 -0.00168 -0.00293 -0.00461 3.10295 D28 3.01876 0.00007 -0.00180 -0.00110 -0.00289 3.01587 D29 0.99336 -0.00001 -0.00209 -0.00221 -0.00430 0.98906 D30 -1.15121 0.00002 -0.00159 -0.00121 -0.00280 -1.15401 D31 1.60799 -0.00003 0.00108 -0.00069 0.00039 1.60838 D32 -1.26147 0.00004 0.00249 -0.00048 0.00202 -1.25946 D33 -2.92733 -0.00001 0.00114 -0.00005 0.00108 -2.92625 D34 0.48640 0.00007 0.00254 0.00016 0.00271 0.48910 D35 -0.25237 -0.00001 0.00164 -0.00078 0.00086 -0.25151 D36 -3.12183 0.00006 0.00305 -0.00056 0.00249 -3.11934 D37 1.26236 -0.00013 -0.00267 -0.00003 -0.00270 1.25966 D38 3.12346 -0.00013 -0.00259 -0.00093 -0.00352 3.11994 D39 -0.48755 0.00000 -0.00297 0.00184 -0.00113 -0.48868 D40 -1.60696 -0.00007 -0.00124 0.00003 -0.00121 -1.60817 D41 0.25414 -0.00007 -0.00115 -0.00088 -0.00203 0.25211 D42 2.92631 0.00006 -0.00154 0.00190 0.00036 2.92667 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.005977 0.001800 NO RMS Displacement 0.001879 0.001200 NO Predicted change in Energy=-4.428399D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.705177 1.486005 0.052620 2 1 0 -2.646584 1.588391 -0.088868 3 1 0 -4.181382 2.318633 0.536326 4 6 0 -4.267881 0.226960 0.130940 5 1 0 -5.285413 0.146980 0.471519 6 6 0 -3.704147 -0.866742 -0.496788 7 1 0 -4.179247 -1.828051 -0.431528 8 1 0 -2.645559 -0.895212 -0.669318 9 6 0 -4.183174 -0.379143 -2.587907 10 1 0 -5.241767 -0.481529 -2.446419 11 1 0 -3.706969 -1.211771 -3.071613 12 6 0 -3.620471 0.879902 -2.666227 13 1 0 -2.602938 0.959882 -3.006806 14 6 0 -4.184205 1.973604 -2.038499 15 1 0 -3.709105 2.934913 -2.103759 16 1 0 -5.242792 2.002074 -1.865968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072903 0.000000 3 H 1.074250 1.811001 0.000000 4 C 1.381290 2.128477 2.132350 0.000000 5 H 2.113199 3.058614 2.437040 1.075994 0.000000 6 C 2.416043 2.704166 3.382557 1.381311 2.113209 7 H 3.382618 3.760126 4.258138 2.132439 2.437180 8 H 2.704474 2.550531 3.760470 2.128758 3.058841 9 C 3.267971 3.532349 4.127811 2.786873 3.294210 10 H 3.532349 4.071558 4.226357 2.844853 2.985178 11 H 4.127811 4.226357 5.070113 3.555406 4.109924 12 C 2.786873 2.844853 3.555406 2.944420 3.626935 13 H 3.294210 2.985178 4.109924 3.626935 4.467127 14 C 2.200000 2.512713 2.597841 2.786437 3.293844 15 H 2.597946 2.646102 2.751890 3.555154 4.109669 16 H 2.512284 3.173250 2.645339 2.844139 2.984466 6 7 8 9 10 6 C 0.000000 7 H 1.074288 0.000000 8 H 1.072933 1.810782 0.000000 9 C 2.200000 2.597946 2.512284 0.000000 10 H 2.512713 2.646102 3.173250 1.072903 0.000000 11 H 2.597841 2.751890 2.645339 1.074250 1.811001 12 C 2.786437 3.555154 2.844139 1.381290 2.128477 13 H 3.293844 4.109669 2.984466 2.113199 3.058614 14 C 3.267246 4.127344 3.531599 2.416043 2.704166 15 H 4.127344 5.069835 4.225945 3.382618 3.760126 16 H 3.531599 4.225945 4.070855 2.704474 2.550531 11 12 13 14 15 11 H 0.000000 12 C 2.132350 0.000000 13 H 2.437040 1.075994 0.000000 14 C 3.382557 1.381311 2.113209 0.000000 15 H 4.258138 2.132439 2.437180 1.074288 0.000000 16 H 3.760470 2.128758 3.058841 1.072933 1.810782 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 0.238998 0.932574 1.320263 2 1 0 1.297591 1.034960 1.178775 3 1 0 -0.237206 1.765202 1.803969 4 6 0 -0.323705 -0.326471 1.398583 5 1 0 -1.341238 -0.406451 1.739162 6 6 0 0.240029 -1.420173 0.770856 7 1 0 -0.235071 -2.381482 0.836116 8 1 0 1.298617 -1.448643 0.598325 9 6 0 -0.238998 -0.932574 -1.320263 10 1 0 -1.297591 -1.034960 -1.178775 11 1 0 0.237206 -1.765202 -1.803969 12 6 0 0.323705 0.326471 -1.398583 13 1 0 1.341238 0.406451 -1.739162 14 6 0 -0.240029 1.420173 -0.770856 15 1 0 0.235071 2.381482 -0.836116 16 1 0 -1.298617 1.448643 -0.598325 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5616378 3.6639233 2.3300231 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7202090416 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.76D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\day two\TS_optFreqModRedundant.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 -0.000114 -0.000057 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (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) = -231.615185214 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0022 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 -0.002436084 0.002463219 -0.010741800 2 1 -0.000001116 0.000021987 -0.000004596 3 1 0.000012459 0.000021151 -0.000019593 4 6 -0.000018027 -0.000025490 -0.000018813 5 1 0.000004858 -0.000008211 0.000013780 6 6 -0.002430555 0.002445914 -0.010712284 7 1 -0.000012402 0.000024022 -0.000033109 8 1 -0.000013801 0.000031827 0.000031070 9 6 0.002436084 -0.002463219 0.010741800 10 1 0.000001116 -0.000021987 0.000004596 11 1 -0.000012459 -0.000021151 0.000019593 12 6 0.000018027 0.000025490 0.000018813 13 1 -0.000004858 0.000008211 -0.000013780 14 6 0.002430555 -0.002445914 0.010712284 15 1 0.000012402 -0.000024022 0.000033109 16 1 0.000013801 -0.000031827 -0.000031070 ------------------------------------------------------------------- Cartesian Forces: Max 0.010741800 RMS 0.003253450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011295141 RMS 0.001702865 Search for a local minimum. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -4.34D-06 DEPred=-4.43D-06 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 2.07D-02 DXNew= 1.4270D+00 6.2130D-02 Trust test= 9.81D-01 RLast= 2.07D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00960 0.01193 0.01463 0.01626 0.02775 Eigenvalues --- 0.02940 0.03301 0.03653 0.03830 0.04052 Eigenvalues --- 0.04145 0.04314 0.05929 0.05951 0.06073 Eigenvalues --- 0.06383 0.06765 0.06944 0.07353 0.07610 Eigenvalues --- 0.07916 0.12743 0.13226 0.13502 0.14165 Eigenvalues --- 0.18533 0.27552 0.40309 0.40413 0.40598 Eigenvalues --- 0.40706 0.40807 0.40814 0.40823 0.40865 Eigenvalues --- 0.40991 0.41030 0.43182 0.45166 0.53318 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-8.13221000D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92384 0.09760 -0.02144 Iteration 1 RMS(Cart)= 0.00028125 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000053 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.62D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02749 0.00000 0.00002 -0.00001 0.00000 2.02749 R2 2.03004 0.00000 0.00002 -0.00002 0.00000 2.03004 R3 2.61026 0.00003 0.00003 0.00001 0.00003 2.61029 R4 4.15740 -0.01130 0.00000 0.00000 0.00000 4.15740 R5 2.03333 0.00000 0.00001 -0.00001 -0.00001 2.03333 R6 2.61030 -0.00003 0.00003 -0.00005 -0.00002 2.61028 R7 2.03011 -0.00002 0.00002 -0.00008 -0.00006 2.03005 R8 2.02755 -0.00002 0.00002 -0.00006 -0.00004 2.02751 R9 4.15740 -0.01130 0.00000 0.00000 0.00000 4.15740 R10 2.02749 0.00000 0.00002 -0.00001 0.00000 2.02749 R11 2.03004 0.00000 0.00002 -0.00002 0.00000 2.03004 R12 2.61026 0.00003 0.00003 0.00001 0.00003 2.61029 R13 2.03333 0.00000 0.00001 -0.00001 -0.00001 2.03333 R14 2.61030 -0.00003 0.00003 -0.00005 -0.00002 2.61028 R15 2.03011 -0.00002 0.00002 -0.00008 -0.00006 2.03005 R16 2.02755 -0.00002 0.00002 -0.00006 -0.00004 2.02751 A1 2.00732 -0.00001 -0.00004 -0.00012 -0.00016 2.00716 A2 2.09025 0.00002 0.00003 0.00012 0.00015 2.09040 A3 1.63919 0.00000 -0.00007 -0.00014 -0.00021 1.63898 A4 2.09482 0.00000 0.00006 0.00014 0.00019 2.09501 A5 1.73116 -0.00003 -0.00007 -0.00032 -0.00039 1.73078 A6 1.73880 0.00002 0.00005 0.00011 0.00016 1.73896 A7 2.06115 0.00000 -0.00004 0.00011 0.00007 2.06123 A8 2.12903 -0.00001 -0.00003 -0.00016 -0.00018 2.12884 A9 2.06114 0.00000 0.00005 0.00008 0.00013 2.06128 A10 2.09488 0.00001 0.00013 0.00007 0.00021 2.09509 A11 2.09064 -0.00002 -0.00008 -0.00027 -0.00034 2.09030 A12 1.73919 -0.00002 0.00011 -0.00023 -0.00013 1.73906 A13 2.00684 0.00001 -0.00014 0.00040 0.00026 2.00710 A14 1.73126 -0.00001 -0.00004 -0.00043 -0.00047 1.73079 A15 1.63871 0.00002 0.00010 0.00022 0.00032 1.63903 A16 1.63919 0.00000 -0.00007 -0.00014 -0.00021 1.63898 A17 1.73116 -0.00003 -0.00007 -0.00032 -0.00039 1.73078 A18 1.73880 0.00002 0.00005 0.00011 0.00016 1.73896 A19 2.00732 -0.00001 -0.00004 -0.00012 -0.00016 2.00716 A20 2.09025 0.00002 0.00003 0.00012 0.00015 2.09040 A21 2.09482 0.00000 0.00006 0.00014 0.00019 2.09501 A22 2.06115 0.00000 -0.00004 0.00011 0.00007 2.06123 A23 2.12903 -0.00001 -0.00003 -0.00016 -0.00018 2.12884 A24 2.06114 0.00000 0.00005 0.00008 0.00013 2.06128 A25 1.73919 -0.00002 0.00011 -0.00023 -0.00013 1.73906 A26 1.73126 -0.00001 -0.00004 -0.00043 -0.00047 1.73079 A27 1.63871 0.00002 0.00010 0.00022 0.00032 1.63903 A28 2.09488 0.00001 0.00013 0.00007 0.00021 2.09509 A29 2.09064 -0.00002 -0.00008 -0.00027 -0.00034 2.09030 A30 2.00684 0.00001 -0.00014 0.00040 0.00026 2.00710 D1 2.92625 0.00001 -0.00006 0.00015 0.00010 2.92635 D2 -0.48910 0.00001 -0.00011 0.00033 0.00022 -0.48888 D3 0.25151 -0.00001 -0.00014 -0.00016 -0.00030 0.25121 D4 3.11934 -0.00001 -0.00018 0.00001 -0.00018 3.11916 D5 -1.60838 0.00001 -0.00010 0.00010 -0.00001 -1.60838 D6 1.25946 0.00001 -0.00015 0.00027 0.00011 1.25957 D7 1.15364 0.00001 0.00004 -0.00009 -0.00005 1.15359 D8 -0.98964 0.00001 -0.00013 0.00004 -0.00009 -0.98973 D9 -3.01587 -0.00001 0.00000 -0.00035 -0.00035 -3.01622 D10 -3.10273 -0.00001 -0.00003 -0.00029 -0.00032 -3.10306 D11 1.03717 -0.00001 -0.00020 -0.00016 -0.00036 1.03681 D12 -0.98906 -0.00002 -0.00007 -0.00055 -0.00062 -0.98968 D13 -0.95967 -0.00001 0.00002 -0.00020 -0.00019 -0.95985 D14 -3.10295 -0.00001 -0.00014 -0.00008 -0.00022 -3.10317 D15 1.15401 -0.00002 -0.00002 -0.00047 -0.00049 1.15352 D16 -3.11994 0.00003 0.00005 0.00056 0.00061 -3.11933 D17 0.48868 0.00001 0.00028 -0.00004 0.00024 0.48892 D18 -1.25966 0.00000 0.00012 -0.00008 0.00004 -1.25963 D19 -0.25211 0.00003 -0.00001 0.00074 0.00072 -0.25138 D20 -2.92667 0.00001 0.00022 0.00013 0.00035 -2.92632 D21 1.60817 0.00000 0.00006 0.00009 0.00015 1.60832 D22 -1.15364 -0.00001 -0.00004 0.00009 0.00005 -1.15359 D23 3.10273 0.00001 0.00003 0.00029 0.00032 3.10306 D24 0.95967 0.00001 -0.00002 0.00020 0.00019 0.95985 D25 0.98964 -0.00001 0.00013 -0.00004 0.00009 0.98973 D26 -1.03717 0.00001 0.00020 0.00016 0.00036 -1.03681 D27 3.10295 0.00001 0.00014 0.00008 0.00022 3.10317 D28 3.01587 0.00001 0.00000 0.00035 0.00035 3.01622 D29 0.98906 0.00002 0.00007 0.00055 0.00062 0.98968 D30 -1.15401 0.00002 0.00002 0.00047 0.00049 -1.15352 D31 1.60838 -0.00001 0.00010 -0.00010 0.00001 1.60838 D32 -1.25946 -0.00001 0.00015 -0.00027 -0.00011 -1.25957 D33 -2.92625 -0.00001 0.00006 -0.00015 -0.00010 -2.92635 D34 0.48910 -0.00001 0.00011 -0.00033 -0.00022 0.48888 D35 -0.25151 0.00001 0.00014 0.00016 0.00030 -0.25121 D36 -3.11934 0.00001 0.00018 -0.00001 0.00018 -3.11916 D37 1.25966 0.00000 -0.00012 0.00008 -0.00004 1.25963 D38 3.11994 -0.00003 -0.00005 -0.00056 -0.00061 3.11933 D39 -0.48868 -0.00001 -0.00028 0.00004 -0.00024 -0.48892 D40 -1.60817 0.00000 -0.00006 -0.00009 -0.00015 -1.60832 D41 0.25211 -0.00003 0.00001 -0.00074 -0.00072 0.25138 D42 2.92667 -0.00001 -0.00022 -0.00013 -0.00035 2.92632 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001070 0.001800 YES RMS Displacement 0.000281 0.001200 YES Predicted change in Energy=-1.381566D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0729 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3813 -DE/DX = 0.0 ! ! R4 R(1,14) 2.2 -DE/DX = -0.0113 ! ! R5 R(4,5) 1.076 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3813 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0729 -DE/DX = 0.0 ! ! R9 R(6,9) 2.2 -DE/DX = -0.0113 ! ! R10 R(9,10) 1.0729 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0743 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3813 -DE/DX = 0.0 ! ! R13 R(12,13) 1.076 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3813 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0729 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.011 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.7623 -DE/DX = 0.0 ! ! A3 A(2,1,14) 93.9185 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.0243 -DE/DX = 0.0 ! ! A5 A(3,1,14) 99.1884 -DE/DX = 0.0 ! ! A6 A(4,1,14) 99.6259 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.0954 -DE/DX = 0.0 ! ! A8 A(1,4,6) 121.9844 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.0946 -DE/DX = 0.0 ! ! A10 A(4,6,7) 120.028 -DE/DX = 0.0 ! ! A11 A(4,6,8) 119.7848 -DE/DX = 0.0 ! ! A12 A(4,6,9) 99.6484 -DE/DX = 0.0 ! ! A13 A(7,6,8) 114.9835 -DE/DX = 0.0 ! ! A14 A(7,6,9) 99.1938 -DE/DX = 0.0 ! ! A15 A(8,6,9) 93.8914 -DE/DX = 0.0 ! ! A16 A(6,9,10) 93.9185 -DE/DX = 0.0 ! ! A17 A(6,9,11) 99.1884 -DE/DX = 0.0 ! ! A18 A(6,9,12) 99.6259 -DE/DX = 0.0 ! ! A19 A(10,9,11) 115.011 -DE/DX = 0.0 ! ! A20 A(10,9,12) 119.7623 -DE/DX = 0.0 ! ! A21 A(11,9,12) 120.0243 -DE/DX = 0.0 ! ! A22 A(9,12,13) 118.0954 -DE/DX = 0.0 ! ! A23 A(9,12,14) 121.9844 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.0946 -DE/DX = 0.0 ! ! A25 A(1,14,12) 99.6484 -DE/DX = 0.0 ! ! A26 A(1,14,15) 99.1938 -DE/DX = 0.0 ! ! A27 A(1,14,16) 93.8914 -DE/DX = 0.0 ! ! A28 A(12,14,15) 120.028 -DE/DX = 0.0 ! ! A29 A(12,14,16) 119.7848 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.9835 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 167.6617 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -28.0236 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 14.4104 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 178.7251 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -92.1532 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 72.1616 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) 66.0989 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -56.7022 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -172.7967 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) -177.7736 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 59.4253 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -56.6691 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) -54.9848 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) -177.7859 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) 66.1197 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -178.7594 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 27.9995 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) -72.1734 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) -14.4446 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -167.6856 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) 92.1414 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) -66.0989 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) 177.7736 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) 54.9848 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) 56.7022 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) -59.4253 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) 177.7859 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) 172.7967 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) 56.6691 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) -66.1197 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) 92.1532 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) -72.1616 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) -167.6617 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 28.0236 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -14.4104 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -178.7251 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) 72.1734 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) 178.7594 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) -27.9995 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) -92.1414 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) 14.4446 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) 167.6856 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.705177 1.486005 0.052620 2 1 0 -2.646584 1.588391 -0.088868 3 1 0 -4.181382 2.318633 0.536326 4 6 0 -4.267881 0.226960 0.130940 5 1 0 -5.285413 0.146980 0.471519 6 6 0 -3.704147 -0.866742 -0.496788 7 1 0 -4.179247 -1.828051 -0.431528 8 1 0 -2.645559 -0.895212 -0.669318 9 6 0 -4.183174 -0.379143 -2.587907 10 1 0 -5.241767 -0.481529 -2.446419 11 1 0 -3.706969 -1.211771 -3.071613 12 6 0 -3.620471 0.879902 -2.666227 13 1 0 -2.602938 0.959882 -3.006806 14 6 0 -4.184205 1.973604 -2.038499 15 1 0 -3.709105 2.934913 -2.103759 16 1 0 -5.242792 2.002074 -1.865968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072903 0.000000 3 H 1.074250 1.811001 0.000000 4 C 1.381290 2.128477 2.132350 0.000000 5 H 2.113199 3.058614 2.437040 1.075994 0.000000 6 C 2.416043 2.704166 3.382557 1.381311 2.113209 7 H 3.382618 3.760126 4.258138 2.132439 2.437180 8 H 2.704474 2.550531 3.760470 2.128758 3.058841 9 C 3.267971 3.532349 4.127811 2.786873 3.294210 10 H 3.532349 4.071558 4.226357 2.844853 2.985178 11 H 4.127811 4.226357 5.070113 3.555406 4.109924 12 C 2.786873 2.844853 3.555406 2.944420 3.626935 13 H 3.294210 2.985178 4.109924 3.626935 4.467127 14 C 2.200000 2.512713 2.597841 2.786437 3.293844 15 H 2.597946 2.646102 2.751890 3.555154 4.109669 16 H 2.512284 3.173250 2.645339 2.844139 2.984466 6 7 8 9 10 6 C 0.000000 7 H 1.074288 0.000000 8 H 1.072933 1.810782 0.000000 9 C 2.200000 2.597946 2.512284 0.000000 10 H 2.512713 2.646102 3.173250 1.072903 0.000000 11 H 2.597841 2.751890 2.645339 1.074250 1.811001 12 C 2.786437 3.555154 2.844139 1.381290 2.128477 13 H 3.293844 4.109669 2.984466 2.113199 3.058614 14 C 3.267246 4.127344 3.531599 2.416043 2.704166 15 H 4.127344 5.069835 4.225945 3.382618 3.760126 16 H 3.531599 4.225945 4.070855 2.704474 2.550531 11 12 13 14 15 11 H 0.000000 12 C 2.132350 0.000000 13 H 2.437040 1.075994 0.000000 14 C 3.382557 1.381311 2.113209 0.000000 15 H 4.258138 2.132439 2.437180 1.074288 0.000000 16 H 3.760470 2.128758 3.058841 1.072933 1.810782 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 0.238998 0.932574 1.320263 2 1 0 1.297591 1.034960 1.178775 3 1 0 -0.237206 1.765202 1.803969 4 6 0 -0.323705 -0.326471 1.398583 5 1 0 -1.341238 -0.406451 1.739162 6 6 0 0.240029 -1.420173 0.770856 7 1 0 -0.235071 -2.381482 0.836116 8 1 0 1.298617 -1.448643 0.598325 9 6 0 -0.238998 -0.932574 -1.320263 10 1 0 -1.297591 -1.034960 -1.178775 11 1 0 0.237206 -1.765202 -1.803969 12 6 0 0.323705 0.326471 -1.398583 13 1 0 1.341238 0.406451 -1.739162 14 6 0 -0.240029 1.420173 -0.770856 15 1 0 0.235071 2.381482 -0.836116 16 1 0 -1.298617 1.448643 -0.598325 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5616378 3.6639233 2.3300231 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17053 -11.16987 -11.16962 -11.16938 -11.15289 Alpha occ. eigenvalues -- -11.15287 -1.08957 -1.03946 -0.94007 -0.87946 Alpha occ. eigenvalues -- -0.75810 -0.74720 -0.65311 -0.63691 -0.60336 Alpha occ. eigenvalues -- -0.57887 -0.52960 -0.51245 -0.50420 -0.49617 Alpha occ. eigenvalues -- -0.47973 -0.30273 -0.30059 Alpha virt. eigenvalues -- 0.15805 0.16892 0.28180 0.28803 0.31314 Alpha virt. eigenvalues -- 0.31972 0.32724 0.32984 0.37696 0.38179 Alpha virt. eigenvalues -- 0.38744 0.38746 0.41748 0.53947 0.54000 Alpha virt. eigenvalues -- 0.58235 0.58635 0.87528 0.88082 0.88581 Alpha virt. eigenvalues -- 0.93205 0.98206 0.99653 1.06223 1.07157 Alpha virt. eigenvalues -- 1.07220 1.08355 1.11646 1.13243 1.18317 Alpha virt. eigenvalues -- 1.24304 1.30020 1.30329 1.31630 1.33878 Alpha virt. eigenvalues -- 1.34741 1.38110 1.40395 1.41086 1.43298 Alpha virt. eigenvalues -- 1.46193 1.51038 1.60784 1.64796 1.65622 Alpha virt. eigenvalues -- 1.75800 1.86362 1.97260 2.23366 2.26205 Alpha virt. eigenvalues -- 2.66208 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304137 0.397107 0.389718 0.441247 -0.040918 -0.105974 2 H 0.397107 0.469676 -0.023608 -0.051673 0.002196 0.000585 3 H 0.389718 -0.023608 0.470941 -0.046132 -0.002141 0.003065 4 C 0.441247 -0.051673 -0.046132 5.272763 0.405897 0.441331 5 H -0.040918 0.002196 -0.002141 0.405897 0.464249 -0.040913 6 C -0.105974 0.000585 0.003065 0.441331 -0.040913 5.304085 7 H 0.003064 -0.000016 -0.000058 -0.046117 -0.002142 0.389708 8 H 0.000587 0.001811 -0.000016 -0.051632 0.002195 0.397094 9 C -0.016828 0.000322 0.000123 -0.036269 0.000131 0.096389 10 H 0.000322 0.000002 -0.000005 -0.003741 0.000266 -0.011849 11 H 0.000123 -0.000005 0.000000 0.000512 -0.000007 -0.006566 12 C -0.036269 -0.003741 0.000512 -0.038480 0.000026 -0.036315 13 H 0.000131 0.000266 -0.000007 0.000026 0.000003 0.000134 14 C 0.096389 -0.011849 -0.006566 -0.036315 0.000134 -0.016853 15 H -0.006565 -0.000246 -0.000047 0.000512 -0.000007 0.000124 16 H -0.011870 0.000524 -0.000245 -0.003748 0.000266 0.000323 7 8 9 10 11 12 1 C 0.003064 0.000587 -0.016828 0.000322 0.000123 -0.036269 2 H -0.000016 0.001811 0.000322 0.000002 -0.000005 -0.003741 3 H -0.000058 -0.000016 0.000123 -0.000005 0.000000 0.000512 4 C -0.046117 -0.051632 -0.036269 -0.003741 0.000512 -0.038480 5 H -0.002142 0.002195 0.000131 0.000266 -0.000007 0.000026 6 C 0.389708 0.397094 0.096389 -0.011849 -0.006566 -0.036315 7 H 0.470995 -0.023639 -0.006565 -0.000246 -0.000047 0.000512 8 H -0.023639 0.469731 -0.011870 0.000524 -0.000245 -0.003748 9 C -0.006565 -0.011870 5.304137 0.397107 0.389718 0.441247 10 H -0.000246 0.000524 0.397107 0.469676 -0.023608 -0.051673 11 H -0.000047 -0.000245 0.389718 -0.023608 0.470941 -0.046132 12 C 0.000512 -0.003748 0.441247 -0.051673 -0.046132 5.272763 13 H -0.000007 0.000266 -0.040918 0.002196 -0.002141 0.405897 14 C 0.000124 0.000323 -0.105974 0.000585 0.003065 0.441331 15 H 0.000000 -0.000005 0.003064 -0.000016 -0.000058 -0.046117 16 H -0.000005 0.000002 0.000587 0.001811 -0.000016 -0.051632 13 14 15 16 1 C 0.000131 0.096389 -0.006565 -0.011870 2 H 0.000266 -0.011849 -0.000246 0.000524 3 H -0.000007 -0.006566 -0.000047 -0.000245 4 C 0.000026 -0.036315 0.000512 -0.003748 5 H 0.000003 0.000134 -0.000007 0.000266 6 C 0.000134 -0.016853 0.000124 0.000323 7 H -0.000007 0.000124 0.000000 -0.000005 8 H 0.000266 0.000323 -0.000005 0.000002 9 C -0.040918 -0.105974 0.003064 0.000587 10 H 0.002196 0.000585 -0.000016 0.001811 11 H -0.002141 0.003065 -0.000058 -0.000016 12 C 0.405897 0.441331 -0.046117 -0.051632 13 H 0.464249 -0.040913 -0.002142 0.002195 14 C -0.040913 5.304085 0.389708 0.397094 15 H -0.002142 0.389708 0.470995 -0.023639 16 H 0.002195 0.397094 -0.023639 0.469731 Mulliken charges: 1 1 C -0.414401 2 H 0.218650 3 H 0.214468 4 C -0.248181 5 H 0.210766 6 C -0.414365 7 H 0.214441 8 H 0.218623 9 C -0.414401 10 H 0.218650 11 H 0.214468 12 C -0.248181 13 H 0.210766 14 C -0.414365 15 H 0.214441 16 H 0.218623 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018716 4 C -0.037415 6 C 0.018699 9 C 0.018716 12 C -0.037415 14 C 0.018699 Electronic spatial extent (au): = 594.6634 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= -36.5606 YY= -36.0565 ZZ= -43.5883 XY= 0.4092 XZ= -1.7620 YZ= 1.8601 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1746 YY= 2.6786 ZZ= -4.8532 XY= 0.4092 XZ= -1.7620 YZ= 1.8601 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= -86.9980 YYYY= -312.2119 ZZZZ= -433.0957 XXXY= 0.1964 XXXZ= -0.6075 YYYX= 2.4272 YYYZ= 9.7909 ZZZX= -10.5390 ZZZY= 19.9791 XXYY= -69.1657 XXZZ= -77.9685 YYZZ= -119.0139 XXYZ= 2.1710 YYXZ= -3.4275 ZZXY= 0.8873 N-N= 2.277202090416D+02 E-N=-9.937132142961D+02 KE= 2.311158764738D+02 Symmetry AG KE= 1.142072020750D+02 Symmetry AU KE= 1.169086743988D+02 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RHF|3-21G|C6H10|JD2613|13-Nov-2015 |0||# opt=(calcfc,modredundant,modredundant) freq hf/3-21g geom=connec tivity||Title Card Required||0,1|C,-3.705177123,1.486004501,0.05261975 16|H,-2.6465843572,1.5883912502,-0.0888683906|H,-4.1813820643,2.318633 2378,0.5363258226|C,-4.2678806268,0.2269596934,0.1309395536|H,-5.28541 322,0.1469797695,0.4715188177|C,-3.7041465583,-0.8667420489,-0.4967875 821|H,-4.1792466365,-1.8280512293,-0.431527575|H,-2.6455587243,-0.8952 121068,-0.6693184967|C,-4.183174057,-0.379142501,-2.5879067316|H,-5.24 17668228,-0.4815292502,-2.4464185894|H,-3.7069691157,-1.2117712378,-3. 0716128026|C,-3.6204705532,0.8799023066,-2.6662265336|H,-2.60293796,0. 9598822305,-3.0068057977|C,-4.1842046217,1.9736040489,-2.0384993979|H, -3.7091045435,2.9349132293,-2.103759405|H,-5.2427924557,2.0020741068,- 1.8659684833||Version=EM64W-G09RevD.01|State=1-AG|HF=-231.6151852|RMSD =3.534e-009|RMSF=3.253e-003|Dipole=0.,0.,0.|Quadrupole=1.6167351,1.991 4899,-3.6082251,0.3042342,-1.3100085,1.3829611|PG=CI [X(C6H10)]||@ DEPRESSION IS WAITING FOR YOUR SHIP TO COME IN, AND FINDING OUT IT'S THE TITANIC. Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 13 15:26:44 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\day two\TS_optFreqModRedundant.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.705177123,1.486004501,0.0526197516 H,0,-2.6465843572,1.5883912502,-0.0888683906 H,0,-4.1813820643,2.3186332378,0.5363258226 C,0,-4.2678806268,0.2269596934,0.1309395536 H,0,-5.28541322,0.1469797695,0.4715188177 C,0,-3.7041465583,-0.8667420489,-0.4967875821 H,0,-4.1792466365,-1.8280512293,-0.431527575 H,0,-2.6455587243,-0.8952121068,-0.6693184967 C,0,-4.183174057,-0.379142501,-2.5879067316 H,0,-5.2417668228,-0.4815292502,-2.4464185894 H,0,-3.7069691157,-1.2117712378,-3.0716128026 C,0,-3.6204705532,0.8799023066,-2.6662265336 H,0,-2.60293796,0.9598822305,-3.0068057977 C,0,-4.1842046217,1.9736040489,-2.0384993979 H,0,-3.7091045435,2.9349132293,-2.103759405 H,0,-5.2427924557,2.0020741068,-1.8659684833 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0729 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3813 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.2 frozen, calculate D2E/DX2 analyt! ! R5 R(4,5) 1.076 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3813 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0743 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0729 calculate D2E/DX2 analytically ! ! R9 R(6,9) 2.2 frozen, calculate D2E/DX2 analyt! ! R10 R(9,10) 1.0729 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3813 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.076 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3813 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0729 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.011 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.7623 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 93.9185 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.0243 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 99.1884 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 99.6259 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 118.0954 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 121.9844 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.0946 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 120.028 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 119.7848 calculate D2E/DX2 analytically ! ! A12 A(4,6,9) 99.6484 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 114.9835 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 99.1938 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 93.8914 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 93.9185 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 99.1884 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 99.6259 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 115.011 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 119.7623 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 120.0243 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 118.0954 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 121.9844 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 118.0946 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 99.6484 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 99.1938 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 93.8914 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 120.028 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 119.7848 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.9835 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 167.6617 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -28.0236 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 14.4104 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 178.7251 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -92.1532 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 72.1616 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,12) 66.0989 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) -56.7022 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) -172.7967 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,12) -177.7736 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) 59.4253 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) -56.6691 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) -54.9848 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) -177.7859 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) 66.1197 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -178.7594 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 27.9995 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,9) -72.1734 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) -14.4446 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) -167.6856 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,9) 92.1414 calculate D2E/DX2 analytically ! ! D22 D(4,6,9,10) -66.0989 calculate D2E/DX2 analytically ! ! D23 D(4,6,9,11) 177.7736 calculate D2E/DX2 analytically ! ! D24 D(4,6,9,12) 54.9848 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,10) 56.7022 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,11) -59.4253 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,12) 177.7859 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,10) 172.7967 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,11) 56.6691 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,12) -66.1197 calculate D2E/DX2 analytically ! ! D31 D(6,9,12,13) 92.1532 calculate D2E/DX2 analytically ! ! D32 D(6,9,12,14) -72.1616 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) -167.6617 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) 28.0236 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) -14.4104 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) -178.7251 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,1) 72.1734 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) 178.7594 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) -27.9995 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,1) -92.1414 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) 14.4446 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) 167.6856 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.705177 1.486005 0.052620 2 1 0 -2.646584 1.588391 -0.088868 3 1 0 -4.181382 2.318633 0.536326 4 6 0 -4.267881 0.226960 0.130940 5 1 0 -5.285413 0.146980 0.471519 6 6 0 -3.704147 -0.866742 -0.496788 7 1 0 -4.179247 -1.828051 -0.431528 8 1 0 -2.645559 -0.895212 -0.669318 9 6 0 -4.183174 -0.379143 -2.587907 10 1 0 -5.241767 -0.481529 -2.446419 11 1 0 -3.706969 -1.211771 -3.071613 12 6 0 -3.620471 0.879902 -2.666227 13 1 0 -2.602938 0.959882 -3.006806 14 6 0 -4.184205 1.973604 -2.038499 15 1 0 -3.709105 2.934913 -2.103759 16 1 0 -5.242792 2.002074 -1.865968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072903 0.000000 3 H 1.074250 1.811001 0.000000 4 C 1.381290 2.128477 2.132350 0.000000 5 H 2.113199 3.058614 2.437040 1.075994 0.000000 6 C 2.416043 2.704166 3.382557 1.381311 2.113209 7 H 3.382618 3.760126 4.258138 2.132439 2.437180 8 H 2.704474 2.550531 3.760470 2.128758 3.058841 9 C 3.267971 3.532349 4.127811 2.786873 3.294210 10 H 3.532349 4.071558 4.226357 2.844853 2.985178 11 H 4.127811 4.226357 5.070113 3.555406 4.109924 12 C 2.786873 2.844853 3.555406 2.944420 3.626935 13 H 3.294210 2.985178 4.109924 3.626935 4.467127 14 C 2.200000 2.512713 2.597841 2.786437 3.293844 15 H 2.597946 2.646102 2.751890 3.555154 4.109669 16 H 2.512284 3.173250 2.645339 2.844139 2.984466 6 7 8 9 10 6 C 0.000000 7 H 1.074288 0.000000 8 H 1.072933 1.810782 0.000000 9 C 2.200000 2.597946 2.512284 0.000000 10 H 2.512713 2.646102 3.173250 1.072903 0.000000 11 H 2.597841 2.751890 2.645339 1.074250 1.811001 12 C 2.786437 3.555154 2.844139 1.381290 2.128477 13 H 3.293844 4.109669 2.984466 2.113199 3.058614 14 C 3.267246 4.127344 3.531599 2.416043 2.704166 15 H 4.127344 5.069835 4.225945 3.382618 3.760126 16 H 3.531599 4.225945 4.070855 2.704474 2.550531 11 12 13 14 15 11 H 0.000000 12 C 2.132350 0.000000 13 H 2.437040 1.075994 0.000000 14 C 3.382557 1.381311 2.113209 0.000000 15 H 4.258138 2.132439 2.437180 1.074288 0.000000 16 H 3.760470 2.128758 3.058841 1.072933 1.810782 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 0.238998 0.932574 1.320263 2 1 0 1.297591 1.034960 1.178775 3 1 0 -0.237206 1.765202 1.803969 4 6 0 -0.323705 -0.326471 1.398583 5 1 0 -1.341238 -0.406451 1.739162 6 6 0 0.240029 -1.420173 0.770856 7 1 0 -0.235071 -2.381482 0.836116 8 1 0 1.298617 -1.448643 0.598325 9 6 0 -0.238998 -0.932574 -1.320263 10 1 0 -1.297591 -1.034960 -1.178775 11 1 0 0.237206 -1.765202 -1.803969 12 6 0 0.323705 0.326471 -1.398583 13 1 0 1.341238 0.406451 -1.739162 14 6 0 -0.240029 1.420173 -0.770856 15 1 0 0.235071 2.381482 -0.836116 16 1 0 -1.298617 1.448643 -0.598325 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5616378 3.6639233 2.3300231 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7202090416 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.76D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\day two\TS_optFreqModRedundant.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) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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) = -231.615185214 A.U. after 1 cycles NFock= 1 Conv=0.52D-09 -V/T= 2.0022 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= 2.94D+01 4.26D+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= 3.06D+00 5.58D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.96D-01 1.87D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.82D-03 2.76D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.42D-05 3.31D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.43D-06 6.54D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.52D-08 9.88D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.97D-10 5.17D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.60D-12 5.58D-07. 1 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 8.72D-14 1.01D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-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= 5.13D-02 7.18D-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= 2.03D-03 1.65D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 2.78D-05 9.93D-04. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 4.79D-07 1.34D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 5.85D-09 1.49D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 4.24D-11 1.37D-06. 23 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 2.95D-13 8.48D-08. 3 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 1.86D-15 8.34D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 170 with 27 vectors. Isotropic polarizability for W= 0.000000 64.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17053 -11.16987 -11.16962 -11.16938 -11.15289 Alpha occ. eigenvalues -- -11.15287 -1.08957 -1.03946 -0.94007 -0.87946 Alpha occ. eigenvalues -- -0.75810 -0.74720 -0.65311 -0.63691 -0.60336 Alpha occ. eigenvalues -- -0.57887 -0.52960 -0.51245 -0.50420 -0.49617 Alpha occ. eigenvalues -- -0.47973 -0.30273 -0.30059 Alpha virt. eigenvalues -- 0.15805 0.16892 0.28180 0.28803 0.31314 Alpha virt. eigenvalues -- 0.31972 0.32724 0.32984 0.37696 0.38179 Alpha virt. eigenvalues -- 0.38744 0.38746 0.41748 0.53947 0.54000 Alpha virt. eigenvalues -- 0.58235 0.58635 0.87528 0.88082 0.88581 Alpha virt. eigenvalues -- 0.93205 0.98206 0.99653 1.06223 1.07157 Alpha virt. eigenvalues -- 1.07220 1.08355 1.11646 1.13243 1.18317 Alpha virt. eigenvalues -- 1.24304 1.30020 1.30329 1.31630 1.33878 Alpha virt. eigenvalues -- 1.34741 1.38110 1.40395 1.41086 1.43298 Alpha virt. eigenvalues -- 1.46193 1.51038 1.60784 1.64796 1.65622 Alpha virt. eigenvalues -- 1.75800 1.86362 1.97260 2.23366 2.26205 Alpha virt. eigenvalues -- 2.66208 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304137 0.397107 0.389718 0.441247 -0.040918 -0.105974 2 H 0.397107 0.469676 -0.023608 -0.051673 0.002196 0.000585 3 H 0.389718 -0.023608 0.470941 -0.046132 -0.002141 0.003065 4 C 0.441247 -0.051673 -0.046132 5.272763 0.405897 0.441331 5 H -0.040918 0.002196 -0.002141 0.405897 0.464249 -0.040913 6 C -0.105974 0.000585 0.003065 0.441331 -0.040913 5.304085 7 H 0.003064 -0.000016 -0.000058 -0.046117 -0.002142 0.389708 8 H 0.000587 0.001811 -0.000016 -0.051632 0.002195 0.397094 9 C -0.016828 0.000322 0.000123 -0.036269 0.000131 0.096389 10 H 0.000322 0.000002 -0.000005 -0.003741 0.000266 -0.011849 11 H 0.000123 -0.000005 0.000000 0.000512 -0.000007 -0.006566 12 C -0.036269 -0.003741 0.000512 -0.038480 0.000026 -0.036315 13 H 0.000131 0.000266 -0.000007 0.000026 0.000003 0.000134 14 C 0.096389 -0.011849 -0.006566 -0.036315 0.000134 -0.016853 15 H -0.006565 -0.000246 -0.000047 0.000512 -0.000007 0.000124 16 H -0.011870 0.000524 -0.000245 -0.003748 0.000266 0.000323 7 8 9 10 11 12 1 C 0.003064 0.000587 -0.016828 0.000322 0.000123 -0.036269 2 H -0.000016 0.001811 0.000322 0.000002 -0.000005 -0.003741 3 H -0.000058 -0.000016 0.000123 -0.000005 0.000000 0.000512 4 C -0.046117 -0.051632 -0.036269 -0.003741 0.000512 -0.038480 5 H -0.002142 0.002195 0.000131 0.000266 -0.000007 0.000026 6 C 0.389708 0.397094 0.096389 -0.011849 -0.006566 -0.036315 7 H 0.470995 -0.023639 -0.006565 -0.000246 -0.000047 0.000512 8 H -0.023639 0.469731 -0.011870 0.000524 -0.000245 -0.003748 9 C -0.006565 -0.011870 5.304137 0.397107 0.389718 0.441247 10 H -0.000246 0.000524 0.397107 0.469676 -0.023608 -0.051673 11 H -0.000047 -0.000245 0.389718 -0.023608 0.470941 -0.046132 12 C 0.000512 -0.003748 0.441247 -0.051673 -0.046132 5.272763 13 H -0.000007 0.000266 -0.040918 0.002196 -0.002141 0.405897 14 C 0.000124 0.000323 -0.105974 0.000585 0.003065 0.441331 15 H 0.000000 -0.000005 0.003064 -0.000016 -0.000058 -0.046117 16 H -0.000005 0.000002 0.000587 0.001811 -0.000016 -0.051632 13 14 15 16 1 C 0.000131 0.096389 -0.006565 -0.011870 2 H 0.000266 -0.011849 -0.000246 0.000524 3 H -0.000007 -0.006566 -0.000047 -0.000245 4 C 0.000026 -0.036315 0.000512 -0.003748 5 H 0.000003 0.000134 -0.000007 0.000266 6 C 0.000134 -0.016853 0.000124 0.000323 7 H -0.000007 0.000124 0.000000 -0.000005 8 H 0.000266 0.000323 -0.000005 0.000002 9 C -0.040918 -0.105974 0.003064 0.000587 10 H 0.002196 0.000585 -0.000016 0.001811 11 H -0.002141 0.003065 -0.000058 -0.000016 12 C 0.405897 0.441331 -0.046117 -0.051632 13 H 0.464249 -0.040913 -0.002142 0.002195 14 C -0.040913 5.304085 0.389708 0.397094 15 H -0.002142 0.389708 0.470995 -0.023639 16 H 0.002195 0.397094 -0.023639 0.469731 Mulliken charges: 1 1 C -0.414401 2 H 0.218650 3 H 0.214468 4 C -0.248181 5 H 0.210766 6 C -0.414365 7 H 0.214441 8 H 0.218623 9 C -0.414401 10 H 0.218650 11 H 0.214468 12 C -0.248181 13 H 0.210766 14 C -0.414365 15 H 0.214441 16 H 0.218623 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018716 4 C -0.037415 6 C 0.018699 9 C 0.018716 12 C -0.037415 14 C 0.018699 APT charges: 1 1 C 0.068100 2 H -0.006174 3 H 0.009199 4 C -0.165090 5 H 0.022955 6 C 0.068040 7 H 0.009159 8 H -0.006189 9 C 0.068100 10 H -0.006174 11 H 0.009199 12 C -0.165090 13 H 0.022955 14 C 0.068040 15 H 0.009159 16 H -0.006189 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.071125 4 C -0.142135 6 C 0.071010 9 C 0.071125 12 C -0.142135 14 C 0.071010 Electronic spatial extent (au): = 594.6634 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= -36.5606 YY= -36.0565 ZZ= -43.5883 XY= 0.4092 XZ= -1.7620 YZ= 1.8601 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1746 YY= 2.6786 ZZ= -4.8532 XY= 0.4092 XZ= -1.7620 YZ= 1.8601 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= -86.9980 YYYY= -312.2119 ZZZZ= -433.0957 XXXY= 0.1964 XXXZ= -0.6075 YYYX= 2.4272 YYYZ= 9.7909 ZZZX= -10.5390 ZZZY= 19.9792 XXYY= -69.1657 XXZZ= -77.9685 YYZZ= -119.0139 XXYZ= 2.1710 YYXZ= -3.4275 ZZXY= 0.8873 N-N= 2.277202090416D+02 E-N=-9.937132142855D+02 KE= 2.311158764729D+02 Symmetry AG KE= 1.142072020750D+02 Symmetry AU KE= 1.169086743979D+02 Exact polarizability: 51.102 0.484 74.075 -2.120 1.300 68.842 Approx polarizability: 46.446 1.144 73.540 -4.956 2.221 64.577 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 --- -765.1686 -0.0006 0.0003 0.0003 2.6206 57.0961 Low frequencies --- 70.6171 202.0696 304.9357 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4692044 2.4122973 4.9080926 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 -- -765.1686 202.0696 304.9256 Red. masses -- 10.1342 2.3034 6.3191 Frc consts -- 3.4959 0.0554 0.3462 IR Inten -- 0.2712 1.4046 0.0000 Raman Activ -- 0.0000 0.0000 73.7887 Depolar (P) -- 0.0000 0.0000 0.2386 Depolar (U) -- 0.0000 0.0000 0.3852 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.16 -0.41 0.16 -0.02 -0.04 0.04 -0.06 0.31 2 1 0.06 0.00 0.19 0.15 -0.16 -0.19 0.01 -0.04 0.18 3 1 0.03 0.00 -0.04 0.33 0.05 0.00 0.01 -0.05 0.26 4 6 0.00 -0.13 -0.03 0.00 0.06 0.01 0.01 -0.04 0.18 5 1 0.00 -0.05 -0.01 0.00 0.21 0.05 0.02 -0.05 0.21 6 6 0.05 -0.04 0.44 -0.16 -0.03 0.03 0.04 -0.08 0.31 7 1 -0.03 -0.02 0.03 -0.33 0.05 0.02 0.01 -0.07 0.26 8 1 -0.06 0.08 -0.17 -0.15 -0.23 0.10 0.01 -0.04 0.18 9 6 -0.05 0.16 -0.41 0.16 -0.02 -0.04 -0.04 0.06 -0.31 10 1 0.06 0.00 0.19 0.15 -0.16 -0.19 -0.01 0.04 -0.18 11 1 0.03 0.00 -0.04 0.33 0.05 0.00 -0.01 0.05 -0.26 12 6 0.00 -0.13 -0.03 0.00 0.06 0.01 -0.01 0.04 -0.18 13 1 0.00 -0.05 -0.01 0.00 0.21 0.05 -0.02 0.05 -0.21 14 6 0.05 -0.04 0.44 -0.16 -0.03 0.03 -0.04 0.08 -0.31 15 1 -0.03 -0.02 0.03 -0.33 0.05 0.02 -0.01 0.07 -0.26 16 1 -0.06 0.08 -0.17 -0.15 -0.23 0.10 -0.01 0.04 -0.18 4 5 6 AG AU AG Frequencies -- 378.0395 408.3120 496.4125 Red. masses -- 4.3112 1.9207 1.8449 Frc consts -- 0.3630 0.1887 0.2679 IR Inten -- 0.0000 5.1587 0.0000 Raman Activ -- 25.2943 0.0000 7.5744 Depolar (P) -- 0.7500 0.0000 0.7422 Depolar (U) -- 0.8571 0.0000 0.8520 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.11 0.23 0.05 -0.04 0.05 -0.07 0.09 0.01 2 1 0.04 0.15 0.30 0.09 -0.20 0.22 -0.08 0.34 0.07 3 1 -0.03 0.09 0.22 0.08 0.01 -0.03 -0.28 -0.04 0.03 4 6 0.00 0.12 0.03 -0.11 0.03 -0.12 0.12 -0.01 0.02 5 1 0.00 0.10 0.02 -0.23 0.10 -0.44 0.15 -0.03 0.13 6 6 -0.03 0.21 -0.16 0.05 0.02 0.07 -0.07 -0.08 -0.03 7 1 0.03 0.18 -0.16 0.08 0.00 -0.03 -0.28 0.02 0.05 8 1 -0.04 0.27 -0.20 0.09 0.08 0.28 -0.08 -0.34 -0.09 9 6 -0.03 -0.11 -0.23 0.05 -0.04 0.05 0.07 -0.09 -0.01 10 1 -0.04 -0.15 -0.30 0.09 -0.20 0.22 0.08 -0.34 -0.07 11 1 0.03 -0.09 -0.22 0.08 0.01 -0.03 0.28 0.04 -0.03 12 6 0.00 -0.12 -0.03 -0.11 0.03 -0.12 -0.12 0.01 -0.02 13 1 0.00 -0.10 -0.02 -0.23 0.10 -0.44 -0.15 0.03 -0.13 14 6 0.03 -0.21 0.16 0.05 0.02 0.07 0.07 0.08 0.03 15 1 -0.03 -0.18 0.16 0.08 0.00 -0.03 0.28 -0.02 -0.05 16 1 0.04 -0.27 0.20 0.09 0.08 0.28 0.08 0.34 0.09 7 8 9 AU AG AU Frequencies -- 502.8076 521.3895 842.9335 Red. masses -- 1.6706 2.4453 1.1590 Frc consts -- 0.2488 0.3917 0.4852 IR Inten -- 3.7499 0.0000 23.5420 Raman Activ -- 0.0000 34.0925 0.0000 Depolar (P) -- 0.0000 0.5571 0.0000 Depolar (U) -- 0.0000 0.7155 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 -0.05 -0.07 -0.03 -0.07 -0.02 -0.02 -0.02 2 1 0.02 -0.29 -0.22 -0.08 -0.10 -0.20 -0.06 0.05 -0.24 3 1 0.27 0.04 0.00 0.06 0.02 -0.03 -0.10 0.09 -0.31 4 6 -0.09 -0.02 0.07 -0.04 -0.05 0.20 0.00 0.06 -0.01 5 1 -0.03 -0.05 0.23 0.08 -0.13 0.54 0.02 0.06 0.07 6 6 0.02 0.09 -0.02 -0.07 0.06 -0.04 0.01 -0.04 0.02 7 1 0.27 -0.03 -0.01 0.06 -0.01 -0.03 0.16 -0.08 0.49 8 1 0.02 0.35 -0.07 -0.08 0.18 -0.13 0.05 -0.03 0.17 9 6 0.02 -0.07 -0.05 0.07 0.03 0.07 -0.02 -0.02 -0.02 10 1 0.02 -0.29 -0.22 0.08 0.10 0.20 -0.06 0.05 -0.24 11 1 0.27 0.04 0.00 -0.06 -0.02 0.03 -0.10 0.09 -0.31 12 6 -0.09 -0.02 0.07 0.04 0.05 -0.20 0.00 0.06 -0.01 13 1 -0.03 -0.05 0.23 -0.08 0.13 -0.54 0.02 0.06 0.07 14 6 0.02 0.09 -0.02 0.07 -0.06 0.04 0.01 -0.04 0.02 15 1 0.27 -0.03 -0.01 -0.06 0.01 0.03 0.16 -0.08 0.49 16 1 0.02 0.35 -0.07 0.08 -0.18 0.13 0.05 -0.03 0.17 10 11 12 AU AG AG Frequencies -- 843.0388 846.3170 870.3479 Red. masses -- 1.4323 1.3500 1.0879 Frc consts -- 0.5998 0.5697 0.4855 IR Inten -- 61.7181 0.0000 0.0000 Raman Activ -- 0.0000 12.6440 0.5309 Depolar (P) -- 0.0000 0.7182 0.7500 Depolar (U) -- 0.0000 0.8360 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.04 0.02 -0.03 -0.01 -0.03 0.02 0.02 2 1 -0.02 -0.01 -0.10 0.05 0.00 0.18 -0.08 -0.06 -0.35 3 1 0.15 -0.14 0.48 -0.14 0.07 -0.35 0.21 0.01 0.27 4 6 -0.01 0.01 -0.12 0.04 -0.02 0.10 0.00 0.01 0.00 5 1 0.11 -0.07 0.22 -0.11 0.07 -0.31 0.00 -0.03 -0.01 6 6 -0.01 -0.02 0.03 0.02 0.03 0.00 0.03 0.02 -0.01 7 1 0.08 -0.05 0.27 -0.14 0.09 -0.35 -0.21 0.13 -0.24 8 1 -0.05 0.08 -0.20 0.05 -0.08 0.16 0.08 -0.21 0.28 9 6 0.00 0.02 0.04 -0.02 0.03 0.01 0.03 -0.02 -0.02 10 1 -0.02 -0.01 -0.10 -0.05 0.00 -0.18 0.08 0.06 0.35 11 1 0.15 -0.14 0.48 0.14 -0.07 0.35 -0.21 -0.01 -0.27 12 6 -0.01 0.01 -0.12 -0.04 0.02 -0.10 0.00 -0.01 0.00 13 1 0.11 -0.07 0.22 0.11 -0.07 0.31 0.00 0.03 0.01 14 6 -0.01 -0.02 0.03 -0.02 -0.03 0.00 -0.03 -0.02 0.01 15 1 0.08 -0.05 0.27 0.14 -0.09 0.35 0.21 -0.13 0.24 16 1 -0.05 0.08 -0.20 -0.05 0.08 -0.16 -0.08 0.21 -0.28 13 14 15 AU AG AU Frequencies -- 968.4787 1082.9477 1085.5801 Red. masses -- 1.1946 1.0933 1.0644 Frc consts -- 0.6602 0.7555 0.7390 IR Inten -- 10.1885 0.0000 0.4064 Raman Activ -- 0.0000 2.3730 0.0000 Depolar (P) -- 0.0000 0.7500 0.0000 Depolar (U) -- 0.0000 0.8571 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 0.01 -0.04 0.01 0.02 0.03 -0.01 -0.02 2 1 0.11 0.08 0.39 0.01 -0.32 0.10 -0.03 0.33 -0.17 3 1 -0.18 -0.04 -0.18 0.16 0.22 -0.17 -0.15 -0.21 0.15 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.11 0.03 0.00 -0.24 -0.06 0.00 0.21 0.05 6 6 -0.06 -0.01 -0.01 0.04 0.02 -0.01 -0.03 -0.02 0.01 7 1 0.18 -0.11 0.15 -0.16 0.13 0.25 0.15 -0.12 -0.23 8 1 -0.11 0.25 -0.31 -0.01 -0.24 -0.24 0.03 0.22 0.30 9 6 0.06 -0.01 0.01 0.04 -0.01 -0.02 0.03 -0.01 -0.02 10 1 0.11 0.08 0.39 -0.01 0.32 -0.10 -0.03 0.33 -0.17 11 1 -0.18 -0.04 -0.18 -0.16 -0.22 0.17 -0.15 -0.21 0.15 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.11 0.03 0.00 0.24 0.06 0.00 0.21 0.05 14 6 -0.06 -0.01 -0.01 -0.04 -0.02 0.01 -0.03 -0.02 0.01 15 1 0.18 -0.11 0.15 0.16 -0.13 -0.25 0.15 -0.12 -0.23 16 1 -0.11 0.25 -0.31 0.01 0.24 0.24 0.03 0.22 0.30 16 17 18 AG AU AG Frequencies -- 1098.2855 1107.4273 1127.2339 Red. masses -- 1.5788 1.2900 1.3780 Frc consts -- 1.1220 0.9322 1.0316 IR Inten -- 0.0000 62.9034 0.0000 Raman Activ -- 19.4860 0.0000 33.8699 Depolar (P) -- 0.7500 0.0000 0.1652 Depolar (U) -- 0.8571 0.0000 0.2836 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 0.03 -0.01 0.06 0.03 0.00 -0.07 -0.05 2 1 -0.04 0.11 -0.17 -0.04 -0.01 -0.26 0.05 -0.03 0.31 3 1 -0.23 -0.06 -0.28 0.18 0.15 0.08 -0.11 -0.29 0.21 4 6 -0.01 0.02 -0.09 0.02 -0.01 0.05 0.03 0.00 0.00 5 1 0.14 -0.07 0.32 -0.16 0.10 -0.44 0.06 -0.02 0.07 6 6 0.02 0.07 0.06 -0.01 -0.07 0.00 0.00 0.09 -0.01 7 1 -0.22 0.17 -0.23 0.18 -0.16 0.00 -0.11 0.16 0.32 8 1 -0.04 -0.02 -0.20 -0.04 0.12 -0.23 0.05 -0.11 0.29 9 6 -0.02 0.09 -0.03 -0.01 0.06 0.03 0.00 0.07 0.05 10 1 0.04 -0.11 0.17 -0.04 -0.01 -0.26 -0.05 0.03 -0.31 11 1 0.23 0.06 0.28 0.18 0.15 0.08 0.11 0.29 -0.21 12 6 0.01 -0.02 0.09 0.02 -0.01 0.05 -0.03 0.00 0.00 13 1 -0.14 0.07 -0.32 -0.16 0.10 -0.44 -0.06 0.02 -0.07 14 6 -0.02 -0.07 -0.06 -0.01 -0.07 0.00 0.00 -0.09 0.01 15 1 0.22 -0.17 0.23 0.18 -0.16 0.00 0.11 -0.16 -0.32 16 1 0.04 0.02 0.20 -0.04 0.12 -0.23 -0.05 0.11 -0.29 19 20 21 AU AG AG Frequencies -- 1139.7898 1173.5276 1184.3379 Red. masses -- 1.5594 1.2463 1.2041 Frc consts -- 1.1936 1.0113 0.9951 IR Inten -- 4.1611 0.0000 0.0000 Raman Activ -- 0.0000 9.8235 9.7326 Depolar (P) -- 0.0000 0.7500 0.3825 Depolar (U) -- 0.0000 0.8571 0.5534 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 -0.05 -0.02 0.03 -0.06 0.03 0.05 0.00 2 1 -0.03 0.02 0.01 0.05 -0.11 0.32 0.09 -0.08 0.31 3 1 -0.07 -0.29 0.26 0.09 -0.12 0.32 0.04 0.14 -0.13 4 6 0.06 -0.01 0.04 0.00 0.01 0.00 -0.04 0.01 -0.03 5 1 -0.08 0.09 -0.37 0.00 -0.02 0.00 0.11 -0.09 0.41 6 6 -0.02 0.10 -0.01 0.02 0.00 0.07 0.02 -0.04 -0.02 7 1 -0.07 0.15 0.36 -0.09 0.03 -0.35 0.04 -0.07 -0.18 8 1 -0.03 -0.02 0.00 -0.05 0.05 -0.33 0.09 -0.07 0.32 9 6 -0.02 -0.08 -0.05 0.02 -0.03 0.06 -0.03 -0.05 0.00 10 1 -0.03 0.02 0.01 -0.05 0.11 -0.32 -0.09 0.08 -0.31 11 1 -0.07 -0.29 0.26 -0.09 0.12 -0.32 -0.04 -0.14 0.13 12 6 0.06 -0.01 0.04 0.00 -0.01 0.00 0.04 -0.01 0.03 13 1 -0.08 0.09 -0.37 0.00 0.02 0.00 -0.11 0.09 -0.41 14 6 -0.02 0.10 -0.01 -0.02 0.00 -0.07 -0.02 0.04 0.02 15 1 -0.07 0.15 0.36 0.09 -0.03 0.35 -0.04 0.07 0.18 16 1 -0.03 -0.02 0.00 0.05 -0.05 0.33 -0.09 0.07 -0.32 22 23 24 AU AU AG Frequencies -- 1194.2022 1370.5887 1397.6216 Red. masses -- 1.4360 1.5252 2.0620 Frc consts -- 1.2066 1.6881 2.3731 IR Inten -- 2.5308 2.7517 0.0000 Raman Activ -- 0.0000 0.0000 16.4049 Depolar (P) -- 0.0000 0.0000 0.1037 Depolar (U) -- 0.0000 0.0000 0.1879 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 -0.05 -0.06 -0.05 -0.03 -0.09 -0.02 0.02 2 1 0.07 -0.16 0.37 -0.03 -0.22 0.12 -0.05 -0.43 0.03 3 1 0.17 0.04 0.22 -0.03 -0.11 0.11 0.06 0.10 -0.07 4 6 0.00 -0.01 0.04 0.00 0.10 0.02 0.16 0.01 -0.06 5 1 0.00 -0.01 0.04 0.00 0.53 0.12 0.18 0.01 -0.03 6 6 -0.02 -0.04 -0.08 0.06 -0.05 0.00 -0.09 0.01 0.03 7 1 0.17 -0.13 0.18 0.03 -0.05 -0.15 0.06 -0.06 -0.11 8 1 0.07 -0.02 0.40 0.03 -0.14 -0.21 -0.05 0.38 0.22 9 6 -0.02 0.07 -0.05 -0.06 -0.05 -0.03 0.09 0.02 -0.02 10 1 0.07 -0.16 0.37 -0.03 -0.22 0.12 0.05 0.43 -0.03 11 1 0.17 0.04 0.22 -0.03 -0.11 0.11 -0.06 -0.10 0.07 12 6 0.00 -0.01 0.04 0.00 0.10 0.02 -0.16 -0.01 0.06 13 1 0.00 -0.01 0.04 0.00 0.53 0.12 -0.18 -0.01 0.03 14 6 -0.02 -0.04 -0.08 0.06 -0.05 0.00 0.09 -0.01 -0.03 15 1 0.17 -0.13 0.18 0.03 -0.05 -0.15 -0.06 0.06 0.11 16 1 0.07 -0.02 0.40 0.03 -0.14 -0.21 0.05 -0.38 -0.22 25 26 27 AU AG AU Frequencies -- 1410.9465 1419.2538 1580.5809 Red. masses -- 2.0787 1.3336 1.3707 Frc consts -- 2.4381 1.5827 2.0175 IR Inten -- 2.4830 0.0000 8.3514 Raman Activ -- 0.0000 39.9466 0.0000 Depolar (P) -- 0.0000 0.7500 0.0000 Depolar (U) -- 0.0000 0.8571 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.03 0.03 -0.05 -0.05 0.01 0.03 0.00 -0.02 2 1 -0.05 -0.42 0.01 -0.04 -0.20 0.02 0.03 -0.16 -0.03 3 1 0.03 0.11 -0.14 -0.05 -0.03 -0.03 -0.23 -0.21 0.06 4 6 0.16 0.02 -0.06 0.00 0.07 0.02 0.00 0.12 0.03 5 1 0.18 0.01 -0.03 0.00 0.61 0.14 0.00 -0.47 -0.11 6 6 -0.09 0.02 0.04 0.05 -0.04 -0.03 -0.03 -0.01 0.02 7 1 0.03 -0.04 -0.17 0.05 -0.04 0.01 0.23 -0.16 -0.15 8 1 -0.05 0.37 0.19 0.04 -0.17 -0.11 -0.03 -0.15 -0.04 9 6 -0.09 -0.03 0.03 0.05 0.05 -0.01 0.03 0.00 -0.02 10 1 -0.05 -0.42 0.01 0.04 0.20 -0.02 0.03 -0.16 -0.03 11 1 0.03 0.11 -0.14 0.05 0.03 0.03 -0.23 -0.21 0.06 12 6 0.16 0.02 -0.06 0.00 -0.07 -0.02 0.00 0.12 0.03 13 1 0.18 0.01 -0.03 0.00 -0.61 -0.14 0.00 -0.47 -0.11 14 6 -0.09 0.02 0.04 -0.05 0.04 0.03 -0.03 -0.01 0.02 15 1 0.03 -0.04 -0.17 -0.05 0.04 -0.01 0.23 -0.16 -0.15 16 1 -0.05 0.37 0.19 -0.04 0.17 0.11 -0.03 -0.15 -0.04 28 29 30 AG AU AU Frequencies -- 1604.6084 1677.9262 1680.1059 Red. masses -- 1.2127 1.4855 1.2453 Frc consts -- 1.8397 2.4641 2.0711 IR Inten -- 0.0000 0.0089 9.5231 Raman Activ -- 28.1342 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 -0.01 0.00 -0.03 -0.07 -0.03 -0.03 -0.06 0.00 2 1 -0.02 0.25 0.12 -0.03 0.32 0.17 -0.05 0.30 0.13 3 1 0.30 0.20 -0.03 0.29 0.08 0.03 0.31 0.16 -0.03 4 6 0.00 -0.09 -0.02 0.00 0.09 0.02 0.02 0.00 -0.02 5 1 0.00 0.27 0.06 0.00 -0.24 -0.06 0.03 0.01 -0.01 6 6 0.02 -0.01 0.00 0.02 -0.07 0.00 -0.04 0.06 0.03 7 1 -0.30 0.17 0.11 -0.27 0.07 0.00 0.33 -0.13 -0.10 8 1 0.02 0.27 0.00 0.03 0.34 -0.02 -0.05 -0.34 -0.02 9 6 0.02 0.01 0.00 -0.03 -0.07 -0.03 -0.03 -0.06 0.00 10 1 0.02 -0.25 -0.12 -0.03 0.32 0.17 -0.05 0.30 0.13 11 1 -0.30 -0.20 0.03 0.29 0.08 0.03 0.31 0.16 -0.03 12 6 0.00 0.09 0.02 0.00 0.09 0.02 0.02 0.00 -0.02 13 1 0.00 -0.27 -0.06 0.00 -0.24 -0.06 0.03 0.01 -0.01 14 6 -0.02 0.01 0.00 0.02 -0.07 0.00 -0.04 0.06 0.03 15 1 0.30 -0.17 -0.11 -0.27 0.07 0.00 0.33 -0.13 -0.10 16 1 -0.02 -0.27 0.00 0.03 0.34 -0.02 -0.05 -0.34 -0.02 31 32 33 AG AG AU Frequencies -- 1681.1009 1750.1080 3308.2497 Red. masses -- 1.2446 2.7696 1.0751 Frc consts -- 2.0724 4.9980 6.9329 IR Inten -- 0.0000 0.0000 22.3577 Raman Activ -- 14.5234 39.1715 0.0000 Depolar (P) -- 0.7478 0.7500 0.0000 Depolar (U) -- 0.8557 0.8571 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 0.00 0.03 0.12 0.01 0.00 -0.02 -0.01 2 1 0.05 -0.30 -0.13 0.07 -0.29 -0.10 0.12 0.01 -0.02 3 1 -0.33 -0.16 0.02 -0.21 -0.01 0.02 -0.11 0.19 0.11 4 6 -0.02 0.00 0.02 0.00 -0.21 -0.05 -0.05 0.00 0.02 5 1 -0.03 0.00 0.01 0.00 0.35 0.08 0.55 0.04 -0.19 6 6 0.04 -0.05 -0.02 -0.03 0.11 0.05 0.00 0.02 0.00 7 1 -0.33 0.14 0.09 0.21 0.00 -0.02 -0.12 -0.23 0.01 8 1 0.05 0.33 0.02 -0.07 -0.31 -0.04 0.12 0.00 -0.02 9 6 -0.04 -0.06 0.00 -0.03 -0.12 -0.01 0.00 -0.02 -0.01 10 1 -0.05 0.30 0.13 -0.07 0.29 0.10 0.12 0.01 -0.02 11 1 0.33 0.16 -0.02 0.21 0.01 -0.02 -0.11 0.19 0.11 12 6 0.02 0.00 -0.02 0.00 0.21 0.05 -0.05 0.00 0.02 13 1 0.03 0.00 -0.01 0.00 -0.35 -0.08 0.55 0.04 -0.19 14 6 -0.04 0.05 0.02 0.03 -0.11 -0.05 0.00 0.02 0.00 15 1 0.33 -0.14 -0.09 -0.21 0.00 0.02 -0.12 -0.23 0.01 16 1 -0.05 -0.33 -0.02 0.07 0.31 0.04 0.12 0.00 -0.02 34 35 36 AG AG AU Frequencies -- 3309.4266 3315.7193 3319.6576 Red. masses -- 1.0777 1.0588 1.0559 Frc consts -- 6.9546 6.8581 6.8561 IR Inten -- 0.0000 0.0000 33.9434 Raman Activ -- 92.9027 37.2195 0.0000 Depolar (P) -- 0.7484 0.7489 0.0000 Depolar (U) -- 0.8561 0.8565 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.01 0.03 0.01 -0.01 -0.03 -0.01 2 1 0.09 0.01 -0.02 -0.32 -0.03 0.05 0.32 0.03 -0.05 3 1 -0.10 0.17 0.10 0.17 -0.29 -0.16 -0.16 0.27 0.16 4 6 -0.05 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.58 0.05 -0.20 -0.01 0.00 0.00 0.02 0.00 -0.01 6 6 0.00 0.02 0.00 -0.01 0.03 0.00 0.02 -0.03 0.00 7 1 -0.10 -0.20 0.01 -0.17 -0.33 0.02 0.17 0.33 -0.02 8 1 0.10 0.00 -0.02 0.33 0.00 -0.06 -0.34 0.00 0.06 9 6 0.00 0.01 0.01 -0.01 -0.03 -0.01 -0.01 -0.03 -0.01 10 1 -0.09 -0.01 0.02 0.32 0.03 -0.05 0.32 0.03 -0.05 11 1 0.10 -0.17 -0.10 -0.17 0.29 0.16 -0.16 0.27 0.16 12 6 0.05 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 13 1 -0.58 -0.05 0.20 0.01 0.00 0.00 0.02 0.00 -0.01 14 6 0.00 -0.02 0.00 0.01 -0.03 0.00 0.02 -0.03 0.00 15 1 0.10 0.20 -0.01 0.17 0.33 -0.02 0.17 0.33 -0.02 16 1 -0.10 0.00 0.02 -0.33 0.00 0.06 -0.34 0.00 0.06 37 38 39 AU AG AU Frequencies -- 3322.6953 3327.1325 3394.0813 Red. masses -- 1.0722 1.0687 1.1159 Frc consts -- 6.9743 6.9702 7.5740 IR Inten -- 32.0450 0.0000 6.1625 Raman Activ -- 0.0000 370.9214 0.0000 Depolar (P) -- 0.0000 0.0784 0.0000 Depolar (U) -- 0.0000 0.1455 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.01 -0.02 -0.03 -0.01 -0.04 0.02 0.02 2 1 -0.32 -0.03 0.05 0.33 0.03 -0.05 0.35 0.04 -0.05 3 1 0.14 -0.23 -0.13 -0.14 0.23 0.13 0.14 -0.26 -0.15 4 6 -0.03 0.00 0.01 0.03 0.00 -0.01 0.00 0.00 0.00 5 1 0.34 0.03 -0.12 -0.29 -0.02 0.10 0.00 0.00 0.00 6 6 0.02 -0.02 -0.01 -0.02 0.03 0.01 0.04 0.02 -0.01 7 1 0.12 0.24 -0.01 -0.13 -0.26 0.02 -0.15 -0.31 0.02 8 1 -0.30 0.00 0.05 0.32 0.00 -0.06 -0.37 0.01 0.07 9 6 0.02 0.03 0.01 0.02 0.03 0.01 -0.04 0.02 0.02 10 1 -0.32 -0.03 0.05 -0.33 -0.03 0.05 0.35 0.04 -0.05 11 1 0.14 -0.23 -0.13 0.14 -0.23 -0.13 0.14 -0.26 -0.15 12 6 -0.03 0.00 0.01 -0.03 0.00 0.01 0.00 0.00 0.00 13 1 0.34 0.03 -0.12 0.29 0.02 -0.10 0.00 0.00 0.00 14 6 0.02 -0.02 -0.01 0.02 -0.03 -0.01 0.04 0.02 -0.01 15 1 0.12 0.24 -0.01 0.13 0.26 -0.02 -0.15 -0.31 0.02 16 1 -0.30 0.00 0.05 -0.32 0.00 0.06 -0.37 0.01 0.07 40 41 42 AG AG AU Frequencies -- 3398.0904 3398.9965 3402.3558 Red. masses -- 1.1148 1.1158 1.1138 Frc consts -- 7.5845 7.5950 7.5964 IR Inten -- 0.0000 0.0000 39.1040 Raman Activ -- 104.3419 129.4178 0.0000 Depolar (P) -- 0.7436 0.6752 0.0000 Depolar (U) -- 0.8530 0.8061 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 -0.05 0.02 0.02 0.04 -0.02 -0.02 2 1 -0.27 -0.03 0.04 0.43 0.05 -0.06 -0.37 -0.04 0.05 3 1 -0.10 0.19 0.11 0.18 -0.32 -0.18 -0.14 0.26 0.15 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 5 1 0.03 0.00 -0.01 0.12 0.01 -0.04 -0.13 -0.01 0.04 6 6 -0.05 -0.03 0.01 -0.03 -0.02 0.00 0.04 0.02 -0.01 7 1 0.17 0.36 -0.02 0.10 0.22 -0.01 -0.14 -0.28 0.01 8 1 0.44 -0.01 -0.08 0.25 -0.01 -0.05 -0.35 0.01 0.06 9 6 -0.03 0.01 0.01 0.05 -0.02 -0.02 0.04 -0.02 -0.02 10 1 0.27 0.03 -0.04 -0.43 -0.05 0.06 -0.37 -0.04 0.05 11 1 0.10 -0.19 -0.11 -0.18 0.32 0.18 -0.14 0.26 0.15 12 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 13 1 -0.03 0.00 0.01 -0.12 -0.01 0.04 -0.13 -0.01 0.04 14 6 0.05 0.03 -0.01 0.03 0.02 0.00 0.04 0.02 -0.01 15 1 -0.17 -0.36 0.02 -0.10 -0.22 0.01 -0.14 -0.28 0.01 16 1 -0.44 0.01 0.08 -0.25 0.01 0.05 -0.35 0.01 0.06 ------------------- - 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 -- 395.63448 492.57069 774.55937 X -0.00150 -0.00044 1.00000 Y -0.22657 0.97399 0.00008 Z 0.97399 0.22657 0.00156 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21892 0.17584 0.11182 Rotational constants (GHZ): 4.56164 3.66392 2.33002 1 imaginary frequencies ignored. Zero-point vibrational energy 397445.2 (Joules/Mol) 94.99168 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 290.73 438.72 543.91 587.47 714.23 (Kelvin) 723.43 750.16 1212.79 1212.94 1217.66 1252.23 1393.42 1558.12 1561.91 1580.19 1593.34 1621.84 1639.90 1688.44 1704.00 1718.19 1971.97 2010.86 2030.03 2041.99 2274.10 2308.67 2414.16 2417.29 2418.73 2518.01 4759.83 4761.52 4770.57 4776.24 4780.61 4787.00 4883.32 4889.09 4890.39 4895.22 Zero-point correction= 0.151379 (Hartree/Particle) Thermal correction to Energy= 0.157020 Thermal correction to Enthalpy= 0.157964 Thermal correction to Gibbs Free Energy= 0.122593 Sum of electronic and zero-point Energies= -231.463806 Sum of electronic and thermal Energies= -231.458165 Sum of electronic and thermal Enthalpies= -231.457221 Sum of electronic and thermal Free Energies= -231.492592 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.531 21.810 74.445 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.515 Vibrational 96.754 15.848 8.801 Vibration 1 0.639 1.837 2.114 Vibration 2 0.696 1.664 1.390 Vibration 3 0.748 1.517 1.047 Vibration 4 0.773 1.452 0.933 Vibration 5 0.852 1.258 0.667 Vibration 6 0.858 1.244 0.651 Vibration 7 0.876 1.203 0.607 Q Log10(Q) Ln(Q) Total Bot 0.408607D-56 -56.388694 -129.839766 Total V=0 0.174025D+14 13.240611 30.487634 Vib (Bot) 0.100520D-68 -68.997746 -158.873182 Vib (Bot) 1 0.985981D+00 -0.006131 -0.014118 Vib (Bot) 2 0.621943D+00 -0.206250 -0.474907 Vib (Bot) 3 0.478926D+00 -0.319731 -0.736209 Vib (Bot) 4 0.433848D+00 -0.362662 -0.835061 Vib (Bot) 5 0.332134D+00 -0.478686 -1.102215 Vib (Bot) 6 0.326055D+00 -0.486709 -1.120688 Vib (Bot) 7 0.309189D+00 -0.509775 -1.173801 Vib (V=0) 0.428113D+01 0.631559 1.454218 Vib (V=0) 1 0.160551D+01 0.205614 0.473443 Vib (V=0) 2 0.129801D+01 0.113277 0.260829 Vib (V=0) 3 0.119237D+01 0.076410 0.175939 Vib (V=0) 4 0.116198D+01 0.065201 0.150130 Vib (V=0) 5 0.110026D+01 0.041496 0.095547 Vib (V=0) 6 0.109692D+01 0.040175 0.092505 Vib (V=0) 7 0.108788D+01 0.036579 0.084227 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.139077D+06 5.143255 11.842783 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002436084 0.002463218 -0.010741801 2 1 -0.000001117 0.000021987 -0.000004596 3 1 0.000012459 0.000021151 -0.000019592 4 6 -0.000018026 -0.000025491 -0.000018813 5 1 0.000004858 -0.000008210 0.000013780 6 6 -0.002430554 0.002445913 -0.010712284 7 1 -0.000012402 0.000024022 -0.000033110 8 1 -0.000013802 0.000031827 0.000031072 9 6 0.002436084 -0.002463218 0.010741801 10 1 0.000001117 -0.000021987 0.000004596 11 1 -0.000012459 -0.000021151 0.000019592 12 6 0.000018026 0.000025491 0.000018813 13 1 -0.000004858 0.000008210 -0.000013780 14 6 0.002430554 -0.002445913 0.010712284 15 1 0.000012402 -0.000024022 0.000033110 16 1 0.000013802 -0.000031827 -0.000031072 ------------------------------------------------------------------- Cartesian Forces: Max 0.010741801 RMS 0.003253450 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011295141 RMS 0.001702865 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00469 0.01166 0.01573 0.01775 0.02830 Eigenvalues --- 0.02875 0.03338 0.03917 0.03952 0.04218 Eigenvalues --- 0.04497 0.04517 0.05502 0.06131 0.06207 Eigenvalues --- 0.06364 0.06462 0.06668 0.06682 0.07894 Eigenvalues --- 0.08029 0.11856 0.14350 0.15090 0.15378 Eigenvalues --- 0.17339 0.34596 0.38838 0.38885 0.39493 Eigenvalues --- 0.39561 0.39696 0.39698 0.40038 0.40136 Eigenvalues --- 0.40182 0.40209 0.48972 0.52265 0.56799 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 39.66 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027851 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.54D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02749 0.00000 0.00000 0.00001 0.00001 2.02750 R2 2.03004 0.00000 0.00000 0.00001 0.00001 2.03005 R3 2.61026 0.00003 0.00000 0.00002 0.00002 2.61028 R4 4.15740 -0.01130 0.00000 0.00000 0.00000 4.15740 R5 2.03333 0.00000 0.00000 -0.00001 -0.00001 2.03333 R6 2.61030 -0.00003 0.00000 -0.00002 -0.00002 2.61028 R7 2.03011 -0.00002 0.00000 -0.00006 -0.00006 2.03005 R8 2.02755 -0.00002 0.00000 -0.00005 -0.00005 2.02750 R9 4.15740 -0.01130 0.00000 0.00000 0.00000 4.15740 R10 2.02749 0.00000 0.00000 0.00001 0.00001 2.02750 R11 2.03004 0.00000 0.00000 0.00001 0.00001 2.03005 R12 2.61026 0.00003 0.00000 0.00002 0.00002 2.61028 R13 2.03333 0.00000 0.00000 -0.00001 -0.00001 2.03333 R14 2.61030 -0.00003 0.00000 -0.00002 -0.00002 2.61028 R15 2.03011 -0.00002 0.00000 -0.00006 -0.00006 2.03005 R16 2.02755 -0.00002 0.00000 -0.00005 -0.00005 2.02750 A1 2.00732 -0.00001 0.00000 -0.00019 -0.00019 2.00713 A2 2.09025 0.00002 0.00000 0.00011 0.00011 2.09036 A3 1.63919 0.00000 0.00000 -0.00015 -0.00015 1.63904 A4 2.09482 0.00000 0.00000 0.00021 0.00021 2.09503 A5 1.73116 -0.00003 0.00000 -0.00035 -0.00035 1.73082 A6 1.73880 0.00002 0.00000 0.00018 0.00018 1.73898 A7 2.06115 0.00000 0.00000 0.00010 0.00010 2.06126 A8 2.12903 -0.00001 0.00000 -0.00019 -0.00019 2.12884 A9 2.06114 0.00000 0.00000 0.00012 0.00012 2.06126 A10 2.09488 0.00001 0.00000 0.00014 0.00014 2.09503 A11 2.09064 -0.00002 0.00000 -0.00028 -0.00028 2.09036 A12 1.73919 -0.00002 0.00000 -0.00021 -0.00021 1.73898 A13 2.00684 0.00001 0.00000 0.00029 0.00029 2.00713 A14 1.73126 -0.00001 0.00000 -0.00044 -0.00044 1.73082 A15 1.63871 0.00002 0.00000 0.00033 0.00033 1.63904 A16 1.63919 0.00000 0.00000 -0.00015 -0.00015 1.63904 A17 1.73116 -0.00003 0.00000 -0.00035 -0.00035 1.73082 A18 1.73880 0.00002 0.00000 0.00018 0.00018 1.73898 A19 2.00732 -0.00001 0.00000 -0.00019 -0.00019 2.00713 A20 2.09025 0.00002 0.00000 0.00011 0.00011 2.09036 A21 2.09482 0.00000 0.00000 0.00021 0.00021 2.09503 A22 2.06115 0.00000 0.00000 0.00010 0.00010 2.06126 A23 2.12903 -0.00001 0.00000 -0.00019 -0.00019 2.12884 A24 2.06114 0.00000 0.00000 0.00012 0.00012 2.06126 A25 1.73919 -0.00002 0.00000 -0.00021 -0.00021 1.73898 A26 1.73126 -0.00001 0.00000 -0.00044 -0.00044 1.73082 A27 1.63871 0.00002 0.00000 0.00033 0.00033 1.63904 A28 2.09488 0.00001 0.00000 0.00014 0.00014 2.09503 A29 2.09064 -0.00002 0.00000 -0.00028 -0.00028 2.09036 A30 2.00684 0.00001 0.00000 0.00029 0.00029 2.00713 D1 2.92625 0.00001 0.00000 0.00010 0.00010 2.92635 D2 -0.48910 0.00001 0.00000 0.00024 0.00024 -0.48886 D3 0.25151 -0.00001 0.00000 -0.00016 -0.00016 0.25135 D4 3.11934 -0.00001 0.00000 -0.00002 -0.00002 3.11932 D5 -1.60838 0.00001 0.00000 0.00007 0.00007 -1.60831 D6 1.25946 0.00001 0.00000 0.00021 0.00021 1.25967 D7 1.15364 0.00001 0.00000 -0.00010 -0.00010 1.15354 D8 -0.98964 0.00001 0.00000 -0.00005 -0.00005 -0.98969 D9 -3.01587 -0.00001 0.00000 -0.00035 -0.00035 -3.01622 D10 -3.10273 -0.00001 0.00000 -0.00038 -0.00038 -3.10312 D11 1.03717 -0.00001 0.00000 -0.00033 -0.00033 1.03683 D12 -0.98906 -0.00002 0.00000 -0.00063 -0.00063 -0.98969 D13 -0.95967 -0.00001 0.00000 -0.00021 -0.00021 -0.95988 D14 -3.10295 -0.00001 0.00000 -0.00017 -0.00017 -3.10312 D15 1.15401 -0.00002 0.00000 -0.00046 -0.00046 1.15354 D16 -3.11994 0.00003 0.00000 0.00062 0.00062 -3.11932 D17 0.48868 0.00001 0.00000 0.00018 0.00018 0.48886 D18 -1.25966 0.00000 0.00000 0.00000 0.00000 -1.25967 D19 -0.25211 0.00003 0.00000 0.00076 0.00076 -0.25135 D20 -2.92667 0.00001 0.00000 0.00032 0.00032 -2.92635 D21 1.60817 0.00000 0.00000 0.00014 0.00014 1.60831 D22 -1.15364 -0.00001 0.00000 0.00010 0.00010 -1.15354 D23 3.10273 0.00001 0.00000 0.00038 0.00038 3.10312 D24 0.95967 0.00001 0.00000 0.00021 0.00021 0.95988 D25 0.98964 -0.00001 0.00000 0.00005 0.00005 0.98969 D26 -1.03717 0.00001 0.00000 0.00033 0.00033 -1.03683 D27 3.10295 0.00001 0.00000 0.00017 0.00017 3.10312 D28 3.01587 0.00001 0.00000 0.00035 0.00035 3.01622 D29 0.98906 0.00002 0.00000 0.00063 0.00063 0.98969 D30 -1.15401 0.00002 0.00000 0.00046 0.00046 -1.15354 D31 1.60838 -0.00001 0.00000 -0.00007 -0.00007 1.60831 D32 -1.25946 -0.00001 0.00000 -0.00021 -0.00021 -1.25967 D33 -2.92625 -0.00001 0.00000 -0.00010 -0.00010 -2.92635 D34 0.48910 -0.00001 0.00000 -0.00024 -0.00024 0.48886 D35 -0.25151 0.00001 0.00000 0.00016 0.00016 -0.25135 D36 -3.11934 0.00001 0.00000 0.00002 0.00002 -3.11932 D37 1.25966 0.00000 0.00000 0.00000 0.00000 1.25967 D38 3.11994 -0.00003 0.00000 -0.00062 -0.00062 3.11932 D39 -0.48868 -0.00001 0.00000 -0.00018 -0.00018 -0.48886 D40 -1.60817 0.00000 0.00000 -0.00014 -0.00014 -1.60831 D41 0.25211 -0.00003 0.00000 -0.00076 -0.00076 0.25135 D42 2.92667 -0.00001 0.00000 -0.00032 -0.00032 2.92635 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000942 0.001800 YES RMS Displacement 0.000279 0.001200 YES Predicted change in Energy=-1.290039D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0729 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3813 -DE/DX = 0.0 ! ! R4 R(1,14) 2.2 -DE/DX = -0.0113 ! ! R5 R(4,5) 1.076 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3813 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0729 -DE/DX = 0.0 ! ! R9 R(6,9) 2.2 -DE/DX = -0.0113 ! ! R10 R(9,10) 1.0729 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0743 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3813 -DE/DX = 0.0 ! ! R13 R(12,13) 1.076 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3813 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0729 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.011 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.7623 -DE/DX = 0.0 ! ! A3 A(2,1,14) 93.9185 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.0243 -DE/DX = 0.0 ! ! A5 A(3,1,14) 99.1884 -DE/DX = 0.0 ! ! A6 A(4,1,14) 99.6259 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.0954 -DE/DX = 0.0 ! ! A8 A(1,4,6) 121.9844 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.0946 -DE/DX = 0.0 ! ! A10 A(4,6,7) 120.028 -DE/DX = 0.0 ! ! A11 A(4,6,8) 119.7848 -DE/DX = 0.0 ! ! A12 A(4,6,9) 99.6484 -DE/DX = 0.0 ! ! A13 A(7,6,8) 114.9835 -DE/DX = 0.0 ! ! A14 A(7,6,9) 99.1938 -DE/DX = 0.0 ! ! A15 A(8,6,9) 93.8914 -DE/DX = 0.0 ! ! A16 A(6,9,10) 93.9185 -DE/DX = 0.0 ! ! A17 A(6,9,11) 99.1884 -DE/DX = 0.0 ! ! A18 A(6,9,12) 99.6259 -DE/DX = 0.0 ! ! A19 A(10,9,11) 115.011 -DE/DX = 0.0 ! ! A20 A(10,9,12) 119.7623 -DE/DX = 0.0 ! ! A21 A(11,9,12) 120.0243 -DE/DX = 0.0 ! ! A22 A(9,12,13) 118.0954 -DE/DX = 0.0 ! ! A23 A(9,12,14) 121.9844 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.0946 -DE/DX = 0.0 ! ! A25 A(1,14,12) 99.6484 -DE/DX = 0.0 ! ! A26 A(1,14,15) 99.1938 -DE/DX = 0.0 ! ! A27 A(1,14,16) 93.8914 -DE/DX = 0.0 ! ! A28 A(12,14,15) 120.028 -DE/DX = 0.0 ! ! A29 A(12,14,16) 119.7848 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.9835 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 167.6617 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -28.0236 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 14.4104 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 178.7251 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -92.1532 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 72.1616 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) 66.0989 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -56.7022 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -172.7967 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) -177.7736 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 59.4253 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -56.6691 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) -54.9848 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) -177.7859 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) 66.1197 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -178.7594 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 27.9995 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) -72.1734 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) -14.4446 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -167.6856 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) 92.1414 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) -66.0989 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) 177.7736 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) 54.9848 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) 56.7022 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) -59.4253 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) 177.7859 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) 172.7967 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) 56.6691 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) -66.1197 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) 92.1532 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) -72.1616 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) -167.6617 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 28.0236 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -14.4104 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -178.7251 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) 72.1734 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) 178.7594 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) -27.9995 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) -92.1414 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) 14.4446 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) 167.6856 -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,-3.705177123,1.486004501,0.0526197516|H,-2.64 65843572,1.5883912502,-0.0888683906|H,-4.1813820643,2.3186332378,0.536 3258226|C,-4.2678806268,0.2269596934,0.1309395536|H,-5.28541322,0.1469 797695,0.4715188177|C,-3.7041465583,-0.8667420489,-0.4967875821|H,-4.1 792466365,-1.8280512293,-0.431527575|H,-2.6455587243,-0.8952121068,-0. 6693184967|C,-4.183174057,-0.379142501,-2.5879067316|H,-5.2417668228,- 0.4815292502,-2.4464185894|H,-3.7069691157,-1.2117712378,-3.0716128026 |C,-3.6204705532,0.8799023066,-2.6662265336|H,-2.60293796,0.9598822305 ,-3.0068057977|C,-4.1842046217,1.9736040489,-2.0384993979|H,-3.7091045 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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 15:26:51 2015.