Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6996. 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 20-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\TS_OPT_HESSIA N\opt hessian.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ Hessian_TS_OPTFREQ ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.53335 -2.21184 -2.02363 C 0.64768 -0.16421 -1.62084 H 1.13391 -2.40634 -2.88757 H -0.49152 -2.44642 -2.22243 H 0.87339 0.31913 -2.54838 C 1.08685 0.4982 -0.50772 C 1.84345 -0.23579 1.29697 H 1.60046 1.41579 -0.70555 H 2.83219 0.15523 1.41693 H 1.20677 0.11514 2.08208 C -0.62948 -2.57439 0.21918 C -0.13902 -1.83462 1.4623 H -1.69296 -2.67239 0.28477 H -0.17208 -3.54154 0.20195 H 0.53387 -2.47675 1.99125 H -0.98701 -1.6076 2.07407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.09 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.07 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.5522 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.07 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.3677 calculate D2E/DX2 analytically ! ! R7 R(6,7) 2.09 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.07 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.07 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.07 calculate D2E/DX2 analytically ! ! R11 R(7,12) 2.5522 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.5275 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.07 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.07 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.6374 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 107.6374 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 89.6985 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 110.3483 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 159.9581 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 72.2859 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 106.681 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 130.4588 calculate D2E/DX2 analytically ! ! A9 A(5,2,6) 114.7706 calculate D2E/DX2 analytically ! ! A10 A(2,6,7) 130.4588 calculate D2E/DX2 analytically ! ! A11 A(2,6,8) 114.7706 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 106.681 calculate D2E/DX2 analytically ! ! A13 A(6,7,9) 107.6374 calculate D2E/DX2 analytically ! ! A14 A(6,7,10) 107.6374 calculate D2E/DX2 analytically ! ! A15 A(6,7,12) 89.6985 calculate D2E/DX2 analytically ! ! A16 A(9,7,10) 110.3483 calculate D2E/DX2 analytically ! ! A17 A(9,7,12) 159.9581 calculate D2E/DX2 analytically ! ! A18 A(10,7,12) 72.2859 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 120.006 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 121.3139 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 85.382 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 108.2764 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 108.2764 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 110.0639 calculate D2E/DX2 analytically ! ! A25 A(7,12,11) 120.006 calculate D2E/DX2 analytically ! ! A26 A(7,12,15) 85.382 calculate D2E/DX2 analytically ! ! A27 A(7,12,16) 121.3139 calculate D2E/DX2 analytically ! ! A28 A(11,12,15) 108.2764 calculate D2E/DX2 analytically ! ! A29 A(11,12,16) 108.2764 calculate D2E/DX2 analytically ! ! A30 A(15,12,16) 110.0639 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 25.6132 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -120.5278 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) -93.3312 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 120.5278 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,5) -164.6106 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,6) 49.2484 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,12) -41.7288 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,13) 99.0938 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,14) -150.1904 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,12) 108.6956 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,13) -110.4818 calculate D2E/DX2 analytically ! ! D12 D(3,1,11,14) 0.234 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,12) -150.3771 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,13) -9.5545 calculate D2E/DX2 analytically ! ! D15 D(4,1,11,14) 101.1613 calculate D2E/DX2 analytically ! ! D16 D(1,2,6,7) 0.0 calculate D2E/DX2 analytically ! ! D17 D(1,2,6,8) 144.0 calculate D2E/DX2 analytically ! ! D18 D(5,2,6,7) -144.0 calculate D2E/DX2 analytically ! ! D19 D(5,2,6,8) 0.0 calculate D2E/DX2 analytically ! ! D20 D(2,6,7,9) 120.5278 calculate D2E/DX2 analytically ! ! D21 D(2,6,7,10) -120.5278 calculate D2E/DX2 analytically ! ! D22 D(2,6,7,12) -49.2484 calculate D2E/DX2 analytically ! ! D23 D(8,6,7,9) -25.6132 calculate D2E/DX2 analytically ! ! D24 D(8,6,7,10) 93.3312 calculate D2E/DX2 analytically ! ! D25 D(8,6,7,12) 164.6106 calculate D2E/DX2 analytically ! ! D26 D(6,7,12,11) 41.7288 calculate D2E/DX2 analytically ! ! D27 D(6,7,12,15) 150.1904 calculate D2E/DX2 analytically ! ! D28 D(6,7,12,16) -99.0938 calculate D2E/DX2 analytically ! ! D29 D(9,7,12,11) -108.6956 calculate D2E/DX2 analytically ! ! D30 D(9,7,12,15) -0.234 calculate D2E/DX2 analytically ! ! D31 D(9,7,12,16) 110.4818 calculate D2E/DX2 analytically ! ! D32 D(10,7,12,11) 150.3771 calculate D2E/DX2 analytically ! ! D33 D(10,7,12,15) -101.1613 calculate D2E/DX2 analytically ! ! D34 D(10,7,12,16) 9.5545 calculate D2E/DX2 analytically ! ! D35 D(1,11,12,7) 0.0 calculate D2E/DX2 analytically ! ! D36 D(1,11,12,15) -95.3252 calculate D2E/DX2 analytically ! ! D37 D(1,11,12,16) 145.3631 calculate D2E/DX2 analytically ! ! D38 D(13,11,12,7) -145.3631 calculate D2E/DX2 analytically ! ! D39 D(13,11,12,15) 119.3117 calculate D2E/DX2 analytically ! ! D40 D(13,11,12,16) 0.0 calculate D2E/DX2 analytically ! ! D41 D(14,11,12,7) 95.3252 calculate D2E/DX2 analytically ! ! D42 D(14,11,12,15) 0.0 calculate D2E/DX2 analytically ! ! D43 D(14,11,12,16) -119.3117 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.533350 -2.211842 -2.023629 2 6 0 0.647679 -0.164211 -1.620842 3 1 0 1.133908 -2.406339 -2.887574 4 1 0 -0.491516 -2.446423 -2.222431 5 1 0 0.873387 0.319132 -2.548385 6 6 0 1.086847 0.498195 -0.507721 7 6 0 1.843450 -0.235789 1.296973 8 1 0 1.600455 1.415785 -0.705546 9 1 0 2.832195 0.155226 1.416934 10 1 0 1.206771 0.115142 2.082077 11 6 0 -0.629477 -2.574388 0.219175 12 6 0 -0.139019 -1.834620 1.462298 13 1 0 -1.692958 -2.672395 0.284775 14 1 0 -0.172076 -3.541543 0.201951 15 1 0 0.533869 -2.476751 1.991250 16 1 0 -0.987013 -1.607603 2.074073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.090000 0.000000 3 H 1.070000 2.620718 0.000000 4 H 1.070000 2.620718 1.756708 0.000000 5 H 2.607072 1.070000 2.758825 3.101209 0.000000 6 C 3.154146 1.367731 3.755294 3.755294 2.059596 7 C 4.080140 3.154146 4.767092 4.767092 4.004464 8 H 4.004464 2.059596 4.425782 4.646927 2.264361 9 H 4.767092 3.755294 5.289100 5.573204 4.425782 10 H 4.767092 3.755294 5.573204 5.289100 4.646927 11 C 2.552210 3.290250 3.576262 2.448846 4.276733 12 C 3.570163 3.593732 4.568215 3.751771 4.663603 13 H 3.239951 3.924404 4.257434 2.789374 4.854086 14 H 2.686808 3.924404 3.541108 2.679357 4.854086 15 H 4.023608 4.290455 4.916088 4.336754 5.342333 16 H 4.412230 4.290455 5.454743 4.405574 5.342333 6 7 8 9 10 6 C 0.000000 7 C 2.090000 0.000000 8 H 1.070000 2.607072 0.000000 9 H 2.620718 1.070000 2.758825 0.000000 10 H 2.620718 1.070000 3.101209 1.756708 0.000000 11 C 3.593732 3.570163 4.663603 4.568215 3.751771 12 C 3.290250 2.552210 4.276733 3.576262 2.448846 13 H 4.290455 4.412230 5.342333 5.454743 4.405574 14 H 4.290455 4.023608 5.342333 4.916088 4.336754 15 H 3.924404 2.686808 4.854086 3.541108 2.679357 16 H 3.924404 3.239951 4.854086 4.257434 2.789374 11 12 13 14 15 11 C 0.000000 12 C 1.527469 0.000000 13 H 1.070000 2.122064 0.000000 14 H 1.070000 2.122064 1.753670 0.000000 15 H 2.122064 1.070000 2.812310 2.198574 0.000000 16 H 2.122064 1.070000 2.198574 2.812310 1.753670 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.429168 0.532647 2.040070 2 6 0 0.961927 1.303143 0.683866 3 1 0 -0.776515 1.344345 2.644550 4 1 0 0.074646 -0.192388 2.644550 5 1 0 1.372814 2.183533 1.132181 6 6 0 0.961927 1.303143 -0.683866 7 6 0 -0.429168 0.532647 -2.040070 8 1 0 1.372814 2.183533 -1.132181 9 1 0 -0.776515 1.344345 -2.644550 10 1 0 0.074646 -0.192388 -2.644550 11 6 0 -0.429168 -1.677498 0.763734 12 6 0 -0.429168 -1.677498 -0.763734 13 1 0 0.148313 -2.513452 1.099287 14 1 0 -1.440807 -1.771794 1.099287 15 1 0 -1.440807 -1.771794 -1.099287 16 1 0 0.148313 -2.513452 -1.099287 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7885759 2.6920393 1.5407277 Standard basis: VSTO-6G (5D, 7F) There are 17 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 17 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.1460985996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 7.07D-01 NBF= 17 17 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 17 17 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") The electronic state of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895128. 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. Fock symm off for IB=2 I1= 1 I= 18 J= 11 Cut=1.00D-07 Err=2.47D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.664023561904 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 1.0325 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878718. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. LinEq1: Iter= 0 NonCon= 24 RMS=1.52D-02 Max=1.31D-01 NDo= 24 AX will form 27 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 24 RMS=3.94D-03 Max=4.39D-02 NDo= 27 LinEq1: Iter= 2 NonCon= 24 RMS=1.91D-03 Max=2.65D-02 NDo= 27 LinEq1: Iter= 3 NonCon= 24 RMS=4.63D-04 Max=4.54D-03 NDo= 27 LinEq1: Iter= 4 NonCon= 24 RMS=1.24D-04 Max=1.21D-03 NDo= 27 LinEq1: Iter= 5 NonCon= 24 RMS=4.59D-05 Max=3.69D-04 NDo= 27 LinEq1: Iter= 6 NonCon= 24 RMS=1.10D-05 Max=1.14D-04 NDo= 27 LinEq1: Iter= 7 NonCon= 24 RMS=2.38D-06 Max=2.09D-05 NDo= 27 LinEq1: Iter= 8 NonCon= 24 RMS=5.09D-07 Max=3.12D-06 NDo= 27 LinEq1: Iter= 9 NonCon= 23 RMS=7.54D-08 Max=4.43D-07 NDo= 27 LinEq1: Iter= 10 NonCon= 2 RMS=1.25D-08 Max=9.03D-08 NDo= 27 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=1.60D-08 NDo= 27 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.17755 -1.13514 -0.96506 -0.92698 -0.81017 Alpha occ. eigenvalues -- -0.68528 -0.56232 -0.52607 -0.50057 -0.49233 Alpha occ. eigenvalues -- -0.48491 -0.44568 -0.40748 -0.35107 -0.34523 Alpha occ. eigenvalues -- -0.33061 -0.25728 Alpha virt. eigenvalues -- -0.07136 -0.00489 0.04018 0.05321 0.09860 Alpha virt. eigenvalues -- 0.15841 0.16944 0.17751 0.18003 0.18136 Alpha virt. eigenvalues -- 0.18182 0.18740 0.18796 0.18952 0.19381 Alpha virt. eigenvalues -- 0.21235 0.23543 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.105169 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.204191 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.889829 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.935141 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.898364 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.204191 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.105169 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.898364 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.889829 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.935141 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.149960 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.149960 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.899291 0.000000 0.000000 0.000000 14 H 0.000000 0.918055 0.000000 0.000000 15 H 0.000000 0.000000 0.918055 0.000000 16 H 0.000000 0.000000 0.000000 0.899291 Mulliken charges: 1 1 C -0.105169 2 C -0.204191 3 H 0.110171 4 H 0.064859 5 H 0.101636 6 C -0.204191 7 C -0.105169 8 H 0.101636 9 H 0.110171 10 H 0.064859 11 C -0.149960 12 C -0.149960 13 H 0.100709 14 H 0.081945 15 H 0.081945 16 H 0.100709 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069861 2 C -0.102555 6 C -0.102555 7 C 0.069861 11 C 0.032694 12 C 0.032694 APT charges: 1 1 C -0.105169 2 C -0.204191 3 H 0.110171 4 H 0.064859 5 H 0.101636 6 C -0.204191 7 C -0.105169 8 H 0.101636 9 H 0.110171 10 H 0.064859 11 C -0.149960 12 C -0.149960 13 H 0.100709 14 H 0.081945 15 H 0.081945 16 H 0.100709 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.069861 2 C -0.102555 6 C -0.102555 7 C 0.069861 11 C 0.032694 12 C 0.032694 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9047 Y= -0.8130 Z= 0.0000 Tot= 1.2164 N-N= 1.281460985996D+02 E-N=-2.137503763511D+02 KE=-2.040630896698D+01 Symmetry A' KE=-1.230798126519D+01 Symmetry A" KE=-8.098327701791D+00 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 37.291 3.018 101.147 0.000 0.000 176.845 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 -0.048998237 0.111480700 0.051203460 2 6 0.040838279 -0.066863167 0.053104054 3 1 0.030436445 -0.006206638 0.009923687 4 1 -0.016919460 0.001005693 0.004966278 5 1 -0.014654616 0.000036271 -0.021761316 6 6 0.025458744 -0.090060462 0.014122822 7 6 -0.100327971 0.034058917 -0.078897758 8 1 -0.000270822 0.021731669 0.014696094 9 1 0.020904317 -0.020584160 -0.014236608 10 1 -0.016339020 0.001881184 0.006437472 11 6 0.064808244 0.036803391 0.074954368 12 6 0.000824325 -0.059704979 -0.087220360 13 1 -0.024856753 0.015144761 -0.029396070 14 1 0.018152548 -0.017785153 -0.019288801 15 1 0.030022023 0.000117841 0.010795774 16 1 -0.009078048 0.038944134 0.010596905 ------------------------------------------------------------------- Cartesian Forces: Max 0.111480700 RMS 0.042019184 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.102544636 RMS 0.023728771 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09235 -0.04903 -0.02830 -0.02271 -0.00856 Eigenvalues --- -0.00121 -0.00013 0.00314 0.00427 0.00722 Eigenvalues --- 0.00834 0.01155 0.01490 0.01670 0.02213 Eigenvalues --- 0.02720 0.02734 0.02934 0.02965 0.04218 Eigenvalues --- 0.04759 0.04813 0.05237 0.05358 0.06142 Eigenvalues --- 0.06328 0.07850 0.08613 0.08700 0.09641 Eigenvalues --- 0.28566 0.37113 0.37124 0.38485 0.38520 Eigenvalues --- 0.38625 0.39181 0.40501 0.40559 0.41904 Eigenvalues --- 0.43232 0.60604 Eigenvectors required to have negative eigenvalues: R4 R11 R12 A5 A17 1 -0.59208 -0.59208 0.20618 -0.12649 -0.12649 A21 A26 D41 D36 A6 1 0.12396 0.12396 0.11929 -0.11929 0.11075 RFO step: Lambda0=7.837416969D-03 Lambda=-2.02009587D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.307 Iteration 1 RMS(Cart)= 0.03764095 RMS(Int)= 0.00095584 Iteration 2 RMS(Cart)= 0.00086105 RMS(Int)= 0.00056082 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00056082 ClnCor: largest displacement from symmetrization is 2.35D-01 for atom 7. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94953 -0.10254 0.00000 -0.19381 -0.19381 3.75572 R2 2.02201 0.01020 0.00000 0.00562 0.00562 2.02762 R3 2.02201 0.01506 0.00000 0.00346 0.00346 2.02546 R4 4.82298 -0.04993 0.00000 0.07961 0.07964 4.90261 R5 2.02201 0.01579 0.00000 0.00684 0.00684 2.02885 R6 2.58464 -0.06865 0.00000 -0.02798 -0.02808 2.55655 R7 3.94953 -0.10254 0.00000 0.06832 0.06818 4.01770 R8 2.02201 0.01579 0.00000 0.00935 0.00935 2.03136 R9 2.02201 0.01020 0.00000 0.00530 0.00530 2.02730 R10 2.02201 0.01506 0.00000 0.00845 0.00845 2.03046 R11 4.82298 -0.04993 0.00000 -0.04382 -0.04374 4.77924 R12 2.88650 -0.08335 0.00000 -0.08951 -0.08940 2.79710 R13 2.02201 0.02152 0.00000 0.01093 0.01093 2.03294 R14 2.02201 0.02415 0.00000 0.01277 0.01277 2.03478 R15 2.02201 0.02415 0.00000 0.01182 0.01182 2.03382 R16 2.02201 0.02152 0.00000 0.01197 0.01197 2.03398 A1 1.87863 -0.00552 0.00000 0.03326 0.03327 1.91190 A2 1.87863 0.00479 0.00000 0.02526 0.02509 1.90371 A3 1.56554 0.02486 0.00000 0.02475 0.02503 1.59057 A4 1.92594 0.01005 0.00000 0.03443 0.03166 1.95760 A5 2.79180 -0.02285 0.00000 -0.06532 -0.06537 2.72643 A6 1.26163 -0.00688 0.00000 -0.04414 -0.04526 1.21636 A7 1.86193 -0.00782 0.00000 -0.03315 -0.03311 1.82883 A8 2.27694 -0.00566 0.00000 -0.01019 -0.01031 2.26662 A9 2.00312 0.01580 0.00000 0.04615 0.04631 2.04943 A10 2.27694 -0.00566 0.00000 -0.00608 -0.00637 2.27056 A11 2.00312 0.01580 0.00000 0.00048 0.00061 2.00373 A12 1.86193 -0.00782 0.00000 0.00753 0.00769 1.86963 A13 1.87863 -0.00552 0.00000 -0.05877 -0.05910 1.81953 A14 1.87863 0.00479 0.00000 -0.02703 -0.02738 1.85124 A15 1.56554 0.02486 0.00000 0.00811 0.00796 1.57349 A16 1.92594 0.01005 0.00000 0.00229 0.00023 1.92617 A17 2.79180 -0.02285 0.00000 0.06005 0.06027 2.85206 A18 1.26163 -0.00688 0.00000 0.00346 0.00317 1.26479 A19 2.09450 -0.01226 0.00000 -0.00589 -0.00587 2.08863 A20 2.11733 -0.02004 0.00000 -0.02606 -0.02602 2.09131 A21 1.49020 -0.00689 0.00000 -0.01963 -0.01957 1.47063 A22 1.88978 0.02351 0.00000 0.02854 0.02845 1.91823 A23 1.88978 0.01255 0.00000 0.01349 0.01320 1.90298 A24 1.92098 0.00335 0.00000 0.00633 0.00563 1.92661 A25 2.09450 -0.01226 0.00000 -0.01487 -0.01460 2.07990 A26 1.49020 -0.00689 0.00000 -0.04068 -0.04042 1.44978 A27 2.11733 -0.02004 0.00000 -0.03609 -0.03577 2.08156 A28 1.88978 0.01255 0.00000 0.03893 0.03808 1.92786 A29 1.88978 0.02351 0.00000 0.03938 0.03851 1.92829 A30 1.92098 0.00335 0.00000 0.01297 0.01077 1.93175 D1 0.44703 0.01634 0.00000 0.03540 0.03540 0.48243 D2 -2.10361 0.00673 0.00000 0.01618 0.01606 -2.08754 D3 -1.62894 0.00488 0.00000 -0.03677 -0.03736 -1.66629 D4 2.10361 -0.00474 0.00000 -0.05599 -0.05669 2.04691 D5 -2.87300 0.00429 0.00000 0.00432 0.00466 -2.86833 D6 0.85955 -0.00533 0.00000 -0.01490 -0.01467 0.84488 D7 -0.72830 0.00611 0.00000 -0.01122 -0.01146 -0.73976 D8 1.72951 0.00009 0.00000 -0.00637 -0.00660 1.72291 D9 -2.62132 -0.00312 0.00000 -0.01481 -0.01492 -2.63624 D10 1.89710 0.00273 0.00000 -0.00140 -0.00182 1.89527 D11 -1.92827 -0.00329 0.00000 0.00346 0.00303 -1.92524 D12 0.00408 -0.00650 0.00000 -0.00499 -0.00529 -0.00120 D13 -2.62458 0.00869 0.00000 -0.03451 -0.03419 -2.65876 D14 -0.16676 0.00267 0.00000 -0.02965 -0.02934 -0.19609 D15 1.76560 -0.00053 0.00000 -0.03810 -0.03765 1.72795 D16 0.00000 0.00000 0.00000 0.00905 0.00892 0.00892 D17 2.51327 0.00341 0.00000 0.01589 0.01584 2.52912 D18 -2.51327 -0.00341 0.00000 0.01093 0.01080 -2.50247 D19 0.00000 0.00000 0.00000 0.01777 0.01773 0.01773 D20 2.10361 -0.00673 0.00000 0.01302 0.01235 2.11596 D21 -2.10361 0.00474 0.00000 -0.03054 -0.02970 -2.13331 D22 -0.85955 0.00533 0.00000 -0.02108 -0.02103 -0.88057 D23 -0.44703 -0.01634 0.00000 0.00807 0.00732 -0.43972 D24 1.62894 -0.00488 0.00000 -0.03549 -0.03474 1.59420 D25 2.87300 -0.00429 0.00000 -0.02603 -0.02606 2.84694 D26 0.72830 -0.00611 0.00000 -0.00479 -0.00471 0.72360 D27 2.62132 0.00312 0.00000 0.01509 0.01506 2.63638 D28 -1.72951 -0.00009 0.00000 -0.00001 0.00007 -1.72945 D29 -1.89710 -0.00273 0.00000 -0.00807 -0.00797 -1.90507 D30 -0.00408 0.00650 0.00000 0.01181 0.01180 0.00771 D31 1.92827 0.00329 0.00000 -0.00329 -0.00320 1.92507 D32 2.62458 -0.00869 0.00000 -0.03647 -0.03656 2.58801 D33 -1.76560 0.00053 0.00000 -0.01659 -0.01679 -1.78239 D34 0.16676 -0.00267 0.00000 -0.03169 -0.03179 0.13497 D35 0.00000 0.00000 0.00000 -0.01588 -0.01602 -0.01602 D36 -1.66374 0.00546 0.00000 0.01560 0.01622 -1.64752 D37 2.53706 -0.01889 0.00000 -0.04409 -0.04469 2.49237 D38 -2.53706 0.01889 0.00000 -0.00254 -0.00254 -2.53961 D39 2.08238 0.02434 0.00000 0.02894 0.02969 2.11208 D40 0.00000 0.00000 0.00000 -0.03074 -0.03122 -0.03122 D41 1.66374 -0.00546 0.00000 -0.03382 -0.03411 1.62963 D42 0.00000 0.00000 0.00000 -0.00234 -0.00188 -0.00188 D43 -2.08238 -0.02434 0.00000 -0.06202 -0.06279 -2.14517 Item Value Threshold Converged? Maximum Force 0.102545 0.000450 NO RMS Force 0.023729 0.000300 NO Maximum Displacement 0.159300 0.001800 NO RMS Displacement 0.037745 0.001200 NO Predicted change in Energy=-3.406789D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.552272 -2.127544 -2.017348 2 6 0 0.652137 -0.178208 -1.643125 3 1 0 1.170223 -2.362941 -2.862329 4 1 0 -0.471632 -2.401686 -2.176362 5 1 0 0.870678 0.272238 -2.592863 6 6 0 1.073426 0.471400 -0.533720 7 6 0 1.829829 -0.296912 1.298698 8 1 0 1.580260 1.400794 -0.720438 9 1 0 2.807151 0.137272 1.383744 10 1 0 1.184018 0.082107 2.069259 11 6 0 -0.628340 -2.555185 0.252881 12 6 0 -0.151387 -1.859562 1.469229 13 1 0 -1.698237 -2.662014 0.287769 14 1 0 -0.156663 -3.521292 0.193137 15 1 0 0.547758 -2.477113 2.006022 16 1 0 -0.981640 -1.589776 2.098825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.987442 0.000000 3 H 1.072972 2.554981 0.000000 4 H 1.071830 2.547754 1.779815 0.000000 5 H 2.488283 1.073622 2.665804 3.020785 0.000000 6 C 3.037641 1.352869 3.669507 3.652410 2.078664 7 C 3.997440 3.171021 4.692302 4.669351 4.048228 8 H 3.897166 2.050856 4.349888 4.559477 2.298504 9 H 4.667044 3.729015 5.192276 5.465444 4.425105 10 H 4.688498 3.759316 5.504453 5.189961 4.676506 11 C 2.594352 3.299163 3.602266 2.439127 4.282480 12 C 3.566955 3.627581 4.556581 3.699565 4.699976 13 H 3.265579 3.927072 4.270904 2.764827 4.848422 14 H 2.707650 3.899004 3.526795 2.639555 4.817479 15 H 4.038530 4.314179 4.909312 4.305483 5.367770 16 H 4.425490 4.320179 5.462724 4.381385 5.376813 6 7 8 9 10 6 C 0.000000 7 C 2.126077 0.000000 8 H 1.074949 2.649792 0.000000 9 H 2.606552 1.072803 2.743963 0.000000 10 H 2.634251 1.074472 3.111004 1.762819 0.000000 11 C 3.560192 3.498017 4.634115 4.508965 3.679562 12 C 3.308377 2.529065 4.292221 3.570378 2.431753 13 H 4.263244 4.366112 5.317088 5.416242 4.360195 14 H 4.240641 3.945256 5.298911 4.856627 4.278054 15 H 3.926876 2.626269 4.851578 3.510996 2.637885 16 H 3.924544 3.196257 4.843045 4.224804 2.736082 11 12 13 14 15 11 C 0.000000 12 C 1.480161 0.000000 13 H 1.075783 2.105355 0.000000 14 H 1.076760 2.095181 1.767417 0.000000 15 H 2.112535 1.076253 2.833915 2.207503 0.000000 16 H 2.112900 1.076335 2.223315 2.836016 1.770604 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CS [X(C6H10)] New FWG=C01 [X(C6H10)] Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.057515 -1.724242 0.579743 2 6 0 1.714773 -0.137508 -0.420364 3 1 0 1.829067 -2.080591 1.234718 4 1 0 0.742776 -2.473246 -0.119363 5 1 0 2.778675 -0.270334 -0.476341 6 6 0 1.243124 1.130295 -0.442231 7 6 0 -0.399877 1.998043 0.591097 8 1 0 1.997606 1.890667 -0.532265 9 1 0 0.038105 2.792513 1.163718 10 1 0 -1.049941 2.397043 -0.165677 11 6 0 -1.376406 -1.267899 -0.193846 12 6 0 -1.896861 0.117740 -0.196096 13 1 0 -1.784501 -1.813811 -1.026161 14 1 0 -1.645655 -1.742620 0.734355 15 1 0 -2.419789 0.324654 0.721539 16 1 0 -2.539949 0.277146 -1.044344 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9167227 2.6527495 1.5635077 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.6822101732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\TS_OPT_HESSIAN\opt hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.644842 -0.501706 -0.494893 0.295890 Ang= -99.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.629926513249 A.U. after 20 cycles NFock= 19 Conv=0.64D-08 -V/T= 1.0308 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.046064028 0.124613040 0.037019527 2 6 0.037200637 -0.079156781 0.035231433 3 1 0.028096967 -0.008819750 0.011873129 4 1 -0.013592133 -0.003188207 0.008683224 5 1 -0.013224361 -0.001741124 -0.018893387 6 6 0.029266540 -0.078486676 0.027098199 7 6 -0.087513959 0.028909584 -0.071490210 8 1 -0.003745970 0.019669952 0.012777227 9 1 0.017685815 -0.015240178 -0.014100372 10 1 -0.013993157 0.003150157 0.003962358 11 6 0.052146812 0.025670479 0.073783533 12 6 -0.006563401 -0.061744940 -0.072356600 13 1 -0.019834916 0.015400034 -0.028246176 14 1 0.016061311 -0.012582819 -0.021265730 15 1 0.028188974 0.005179328 0.008130549 16 1 -0.004115130 0.038367900 0.007793298 ------------------------------------------------------------------- Cartesian Forces: Max 0.124613040 RMS 0.039596511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.108409077 RMS 0.021925866 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.09796 -0.05161 -0.02841 -0.01836 -0.00902 Eigenvalues --- -0.00106 -0.00015 0.00314 0.00427 0.00722 Eigenvalues --- 0.00833 0.01154 0.01489 0.01671 0.02212 Eigenvalues --- 0.02717 0.02735 0.02933 0.02959 0.04210 Eigenvalues --- 0.04767 0.04812 0.05327 0.05355 0.06147 Eigenvalues --- 0.06326 0.07862 0.08592 0.08804 0.09639 Eigenvalues --- 0.28684 0.37114 0.37125 0.38484 0.38517 Eigenvalues --- 0.38625 0.39181 0.40501 0.40536 0.41904 Eigenvalues --- 0.43214 0.60678 Eigenvectors required to have negative eigenvalues: R4 R11 R12 A17 A26 1 -0.59340 -0.57035 0.20536 -0.16740 0.13466 R1 D41 A6 D36 A21 1 0.12994 0.12834 0.12120 -0.11856 0.11851 RFO step: Lambda0=1.906046419D-03 Lambda=-1.90735474D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.317 Iteration 1 RMS(Cart)= 0.03775195 RMS(Int)= 0.00115120 Iteration 2 RMS(Cart)= 0.00121395 RMS(Int)= 0.00058482 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00058482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.75572 -0.10841 0.00000 -0.03320 -0.03321 3.72251 R2 2.02762 0.00877 0.00000 0.00481 0.00481 2.03243 R3 2.02546 0.01251 0.00000 0.00736 0.00736 2.03282 R4 4.90261 -0.03983 0.00000 -0.04294 -0.04290 4.85972 R5 2.02885 0.01329 0.00000 0.00967 0.00967 2.03852 R6 2.55655 -0.05095 0.00000 -0.02038 -0.02039 2.53616 R7 4.01770 -0.09685 0.00000 -0.20519 -0.20520 3.81250 R8 2.03136 0.01302 0.00000 0.00497 0.00497 2.03633 R9 2.02730 0.00883 0.00000 0.00437 0.00437 2.03168 R10 2.03046 0.01236 0.00000 0.00189 0.00189 2.03234 R11 4.77924 -0.04182 0.00000 0.06095 0.06093 4.84017 R12 2.79710 -0.07117 0.00000 -0.08611 -0.08609 2.71101 R13 2.03294 0.01728 0.00000 0.00998 0.00998 2.04292 R14 2.03478 0.01951 0.00000 0.00966 0.00966 2.04444 R15 2.03382 0.01940 0.00000 0.01088 0.01088 2.04470 R16 2.03398 0.01735 0.00000 0.00901 0.00901 2.04299 A1 1.91190 -0.00279 0.00000 -0.05832 -0.05897 1.85293 A2 1.90371 0.00700 0.00000 -0.02117 -0.02160 1.88211 A3 1.59057 0.02365 0.00000 0.01600 0.01591 1.60648 A4 1.95760 0.00954 0.00000 0.00454 0.00294 1.96054 A5 2.72643 -0.02454 0.00000 0.05217 0.05246 2.77889 A6 1.21636 -0.00894 0.00000 0.00394 0.00397 1.22034 A7 1.82883 -0.00754 0.00000 0.01693 0.01700 1.84583 A8 2.26662 -0.00440 0.00000 -0.00018 -0.00029 2.26633 A9 2.04943 0.01453 0.00000 -0.01111 -0.01112 2.03831 A10 2.27056 -0.00462 0.00000 -0.00892 -0.00902 2.26154 A11 2.00373 0.01274 0.00000 0.04645 0.04653 2.05027 A12 1.86963 -0.00566 0.00000 -0.03524 -0.03519 1.83444 A13 1.81953 -0.00725 0.00000 0.04051 0.04013 1.85966 A14 1.85124 0.00359 0.00000 0.03229 0.03215 1.88339 A15 1.57349 0.02176 0.00000 0.02665 0.02670 1.60020 A16 1.92617 0.00906 0.00000 0.04174 0.03877 1.96493 A17 2.85206 -0.01704 0.00000 -0.07827 -0.07816 2.77390 A18 1.26479 -0.00564 0.00000 -0.04120 -0.04230 1.22249 A19 2.08863 -0.01148 0.00000 -0.01598 -0.01564 2.07299 A20 2.09131 -0.01919 0.00000 -0.03798 -0.03765 2.05366 A21 1.47063 -0.00750 0.00000 -0.04133 -0.04092 1.42971 A22 1.91823 0.02225 0.00000 0.04049 0.03944 1.95767 A23 1.90298 0.01234 0.00000 0.04017 0.03918 1.94216 A24 1.92661 0.00238 0.00000 0.01125 0.00886 1.93547 A25 2.07990 -0.01180 0.00000 -0.01376 -0.01376 2.06614 A26 1.44978 -0.00855 0.00000 -0.01597 -0.01584 1.43393 A27 2.08156 -0.01888 0.00000 -0.02232 -0.02213 2.05943 A28 1.92786 0.01307 0.00000 0.01457 0.01426 1.94212 A29 1.92829 0.02179 0.00000 0.02923 0.02895 1.95724 A30 1.93175 0.00199 0.00000 0.00274 0.00210 1.93385 D1 0.48243 0.01711 0.00000 -0.00752 -0.00659 0.47584 D2 -2.08754 0.00759 0.00000 -0.01573 -0.01488 -2.10243 D3 -1.66629 0.00252 0.00000 0.03817 0.03750 -1.62879 D4 2.04691 -0.00700 0.00000 0.02996 0.02921 2.07613 D5 -2.86833 0.00424 0.00000 0.02578 0.02569 -2.84265 D6 0.84488 -0.00529 0.00000 0.01757 0.01740 0.86227 D7 -0.73976 0.00582 0.00000 0.00656 0.00640 -0.73336 D8 1.72291 0.00038 0.00000 -0.00032 -0.00048 1.72243 D9 -2.63624 -0.00318 0.00000 -0.01497 -0.01502 -2.65125 D10 1.89527 0.00250 0.00000 0.01645 0.01644 1.91172 D11 -1.92524 -0.00294 0.00000 0.00957 0.00957 -1.91567 D12 -0.00120 -0.00649 0.00000 -0.00508 -0.00497 -0.00617 D13 -2.65876 0.00644 0.00000 0.03589 0.03594 -2.62282 D14 -0.19609 0.00100 0.00000 0.02902 0.02907 -0.16702 D15 1.72795 -0.00256 0.00000 0.01436 0.01453 1.74248 D16 0.00892 0.00098 0.00000 -0.00990 -0.00982 -0.00090 D17 2.52912 0.00516 0.00000 -0.01362 -0.01362 2.51549 D18 -2.50247 -0.00287 0.00000 -0.02667 -0.02655 -2.52903 D19 0.01773 0.00131 0.00000 -0.03040 -0.03035 -0.01263 D20 2.11596 -0.00503 0.00000 -0.02665 -0.02718 2.08878 D21 -2.13331 0.00344 0.00000 0.05231 0.05311 -2.08020 D22 -0.88057 0.00380 0.00000 0.01436 0.01430 -0.86627 D23 -0.43972 -0.01397 0.00000 -0.04464 -0.04522 -0.48493 D24 1.59420 -0.00550 0.00000 0.03432 0.03507 1.62927 D25 2.84694 -0.00514 0.00000 -0.00364 -0.00374 2.84320 D26 0.72360 -0.00621 0.00000 0.00126 0.00141 0.72501 D27 2.63638 0.00328 0.00000 0.00825 0.00838 2.64475 D28 -1.72945 -0.00053 0.00000 0.00095 0.00105 -1.72840 D29 -1.90507 -0.00334 0.00000 0.00557 0.00581 -1.89926 D30 0.00771 0.00614 0.00000 0.01256 0.01277 0.02049 D31 1.92507 0.00234 0.00000 0.00526 0.00545 1.93052 D32 2.58801 -0.00907 0.00000 0.03030 0.02997 2.61799 D33 -1.78239 0.00041 0.00000 0.03729 0.03694 -1.74545 D34 0.13497 -0.00339 0.00000 0.02999 0.02961 0.16458 D35 -0.01602 -0.00092 0.00000 0.01284 0.01288 -0.00314 D36 -1.64752 0.00667 0.00000 0.02938 0.02961 -1.61791 D37 2.49237 -0.01973 0.00000 -0.00408 -0.00426 2.48811 D38 -2.53961 0.01742 0.00000 0.04480 0.04545 -2.49415 D39 2.11208 0.02501 0.00000 0.06134 0.06218 2.17426 D40 -0.03122 -0.00139 0.00000 0.02788 0.02831 -0.00291 D41 1.62963 -0.00713 0.00000 -0.01958 -0.02026 1.60937 D42 -0.00188 0.00046 0.00000 -0.00304 -0.00353 -0.00540 D43 -2.14517 -0.02593 0.00000 -0.03650 -0.03740 -2.18257 Item Value Threshold Converged? Maximum Force 0.108409 0.000450 NO RMS Force 0.021926 0.000300 NO Maximum Displacement 0.152088 0.001800 NO RMS Displacement 0.038445 0.001200 NO Predicted change in Energy=-4.213287D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.561527 -2.131977 -1.958715 2 6 0 0.661888 -0.195555 -1.611465 3 1 0 1.176814 -2.313674 -2.821933 4 1 0 -0.470128 -2.382620 -2.132063 5 1 0 0.864207 0.263255 -2.566574 6 6 0 1.088900 0.461819 -0.522110 7 6 0 1.806339 -0.263993 1.218217 8 1 0 1.612004 1.391318 -0.675646 9 1 0 2.805955 0.118314 1.320608 10 1 0 1.155023 0.066120 2.007804 11 6 0 -0.629933 -2.564792 0.278803 12 6 0 -0.172326 -1.873818 1.449802 13 1 0 -1.705610 -2.671339 0.262326 14 1 0 -0.145319 -3.526570 0.175969 15 1 0 0.558856 -2.459817 1.990842 16 1 0 -0.988346 -1.585095 2.097514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.969869 0.000000 3 H 1.075518 2.493353 0.000000 4 H 1.075724 2.517088 1.786923 0.000000 5 H 2.489628 1.078737 2.608351 2.994980 0.000000 6 C 3.011600 1.342079 3.605590 3.621236 2.066337 7 C 3.889964 3.053122 4.573872 4.571133 3.935765 8 H 3.894019 2.072835 4.303825 4.549619 2.325368 9 H 4.566752 3.645900 5.072407 5.376647 4.347594 10 H 4.573526 3.662071 5.384260 5.077001 4.587851 11 C 2.571651 3.294723 3.597494 2.423015 4.280944 12 C 3.496166 3.589407 4.501264 3.630058 4.666130 13 H 3.219292 3.904567 4.236620 2.709774 4.818556 14 H 2.646014 3.865509 3.493790 2.596369 4.785756 15 H 3.963141 4.256068 4.854487 4.250073 5.317745 16 H 4.376548 4.290760 5.423994 4.335195 5.348090 6 7 8 9 10 6 C 0.000000 7 C 2.017488 0.000000 8 H 1.077581 2.522803 0.000000 9 H 2.542023 1.075116 2.651620 0.000000 10 H 2.561526 1.075470 3.027521 1.789005 0.000000 11 C 3.571586 3.480172 4.646296 4.482158 3.619007 12 C 3.306710 2.561306 4.285147 3.585449 2.415902 13 H 4.270984 4.363809 5.328371 5.408913 4.327077 14 H 4.232949 3.942038 5.291414 4.827567 4.237208 15 H 3.889966 2.640986 4.801096 3.485029 2.595392 16 H 3.920107 3.213836 4.828175 4.231064 2.707137 11 12 13 14 15 11 C 0.000000 12 C 1.434604 0.000000 13 H 1.081066 2.096926 0.000000 14 H 1.081870 2.086856 1.781400 0.000000 15 H 2.086940 1.082010 2.856627 2.219818 0.000000 16 H 2.096658 1.081101 2.249957 2.858734 1.780548 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.538783 -1.900601 0.570767 2 6 0 1.591365 -0.562818 -0.420591 3 1 0 1.239630 -2.438252 1.184349 4 1 0 0.053187 -2.536536 -0.148237 5 1 0 2.584243 -0.975847 -0.505882 6 6 0 1.490002 0.775385 -0.431238 7 6 0 0.211656 1.975581 0.566570 8 1 0 2.402789 1.342424 -0.511663 9 1 0 0.813214 2.616199 1.185934 10 1 0 -0.362529 2.523405 -0.159264 11 6 0 -1.682506 -0.846213 -0.182579 12 6 0 -1.802045 0.583396 -0.186501 13 1 0 -2.195958 -1.300749 -1.018324 14 1 0 -2.023465 -1.266120 0.754367 15 1 0 -2.213519 0.945532 0.746394 16 1 0 -2.381120 0.941563 -1.026244 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0241352 2.6874819 1.5990601 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.5010560878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\TS_OPT_HESSIAN\opt hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990917 -0.001106 -0.003718 0.134419 Ang= -15.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.587852174388 A.U. after 20 cycles NFock= 19 Conv=0.39D-08 -V/T= 1.0286 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.040282938 0.121430550 0.034089365 2 6 0.031157724 -0.089927807 0.021413800 3 1 0.024264034 -0.006803476 0.009878516 4 1 -0.010619919 -0.002112464 0.007644706 5 1 -0.014170146 0.000533786 -0.015129802 6 6 0.040039976 -0.072691181 0.046422564 7 6 -0.085825204 0.046348148 -0.083031059 8 1 -0.003778297 0.016505756 0.012093291 9 1 0.015651899 -0.018572304 -0.011096851 10 1 -0.011793985 -0.002632923 0.004079872 11 6 0.037934701 0.011123663 0.063287147 12 6 -0.005876125 -0.055222467 -0.049736956 13 1 -0.015290506 0.015690157 -0.028840422 14 1 0.014625936 -0.008155001 -0.022521411 15 1 0.025895480 0.008684415 0.006252774 16 1 -0.001932629 0.035801149 0.005194466 ------------------------------------------------------------------- Cartesian Forces: Max 0.121430550 RMS 0.038315259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.108675081 RMS 0.020836620 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.09859 -0.05288 -0.03497 -0.02530 -0.00865 Eigenvalues --- -0.00122 -0.00014 0.00318 0.00427 0.00722 Eigenvalues --- 0.00834 0.01152 0.01489 0.01672 0.02210 Eigenvalues --- 0.02715 0.02726 0.02926 0.02939 0.04208 Eigenvalues --- 0.04709 0.04810 0.05355 0.05714 0.06233 Eigenvalues --- 0.06319 0.07914 0.08576 0.08738 0.09638 Eigenvalues --- 0.30531 0.37114 0.37131 0.38484 0.38546 Eigenvalues --- 0.38625 0.39181 0.40501 0.40539 0.41903 Eigenvalues --- 0.43181 0.60899 Eigenvectors required to have negative eigenvalues: R4 R11 R1 R12 A17 1 0.59657 0.55856 -0.18416 -0.17209 0.16081 A26 D41 A6 D36 D43 1 -0.13217 -0.13114 -0.12590 0.12288 -0.12283 RFO step: Lambda0=4.349778759D-06 Lambda=-1.97186016D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.265 Iteration 1 RMS(Cart)= 0.03487299 RMS(Int)= 0.00510770 Iteration 2 RMS(Cart)= 0.00674466 RMS(Int)= 0.00036542 Iteration 3 RMS(Cart)= 0.00000851 RMS(Int)= 0.00036533 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.72251 -0.10868 0.00000 -0.07216 -0.07223 3.65028 R2 2.03243 0.00710 0.00000 0.00324 0.00324 2.03567 R3 2.03282 0.00945 0.00000 0.00378 0.00378 2.03660 R4 4.85972 -0.03414 0.00000 -0.00108 -0.00139 4.85833 R5 2.03852 0.01097 0.00000 0.00709 0.00709 2.04560 R6 2.53616 -0.03567 0.00000 -0.00741 -0.00741 2.52875 R7 3.81250 -0.10640 0.00000 -0.24875 -0.24867 3.56383 R8 2.03633 0.01068 0.00000 0.00508 0.00508 2.04141 R9 2.03168 0.00689 0.00000 0.00263 0.00263 2.03431 R10 2.03234 0.00933 0.00000 0.00216 0.00216 2.03451 R11 4.84017 -0.03466 0.00000 -0.04797 -0.04766 4.79251 R12 2.71101 -0.05026 0.00000 -0.02612 -0.02612 2.68489 R13 2.04292 0.01411 0.00000 0.00660 0.00660 2.04952 R14 2.04444 0.01594 0.00000 0.00624 0.00624 2.05068 R15 2.04470 0.01592 0.00000 0.00850 0.00850 2.05320 R16 2.04299 0.01413 0.00000 0.00576 0.00576 2.04874 A1 1.85293 -0.00375 0.00000 -0.03609 -0.03583 1.81710 A2 1.88211 0.00688 0.00000 -0.00643 -0.00665 1.87546 A3 1.60648 0.02152 0.00000 0.00436 0.00383 1.61031 A4 1.96054 0.00933 0.00000 0.00477 0.00424 1.96478 A5 2.77889 -0.02073 0.00000 0.03693 0.03714 2.81603 A6 1.22034 -0.00802 0.00000 -0.00409 -0.00399 1.21634 A7 1.84583 -0.00540 0.00000 0.01053 0.01050 1.85633 A8 2.26633 -0.00241 0.00000 0.00373 0.00357 2.26991 A9 2.03831 0.01052 0.00000 -0.01124 -0.01109 2.02722 A10 2.26154 -0.00264 0.00000 -0.00058 -0.00053 2.26101 A11 2.05027 0.01072 0.00000 0.02085 0.02073 2.07100 A12 1.83444 -0.00540 0.00000 -0.01528 -0.01523 1.81921 A13 1.85966 -0.00454 0.00000 0.03137 0.03060 1.89026 A14 1.88339 0.00641 0.00000 0.03084 0.03092 1.91431 A15 1.60020 0.02114 0.00000 0.04198 0.04235 1.64254 A16 1.96493 0.00931 0.00000 0.01982 0.01786 1.98279 A17 2.77390 -0.01967 0.00000 -0.08683 -0.08676 2.68714 A18 1.22249 -0.00754 0.00000 -0.02033 -0.02150 1.20099 A19 2.07299 -0.01217 0.00000 -0.02408 -0.02420 2.04879 A20 2.05366 -0.01738 0.00000 -0.01382 -0.01357 2.04009 A21 1.42971 -0.00814 0.00000 -0.02510 -0.02453 1.40519 A22 1.95767 0.02064 0.00000 0.02555 0.02511 1.98278 A23 1.94216 0.01256 0.00000 0.02683 0.02610 1.96826 A24 1.93547 0.00076 0.00000 0.00517 0.00426 1.93972 A25 2.06614 -0.01238 0.00000 -0.01231 -0.01206 2.05408 A26 1.43393 -0.00821 0.00000 0.00316 0.00311 1.43705 A27 2.05943 -0.01710 0.00000 -0.01791 -0.01788 2.04154 A28 1.94212 0.01274 0.00000 0.00606 0.00606 1.94818 A29 1.95724 0.02050 0.00000 0.01988 0.01952 1.97677 A30 1.93385 0.00087 0.00000 -0.00083 -0.00093 1.93292 D1 0.47584 0.01550 0.00000 -0.00523 -0.00519 0.47065 D2 -2.10243 0.00703 0.00000 -0.00787 -0.00789 -2.11032 D3 -1.62879 0.00296 0.00000 0.01223 0.01198 -1.61681 D4 2.07613 -0.00551 0.00000 0.00959 0.00928 2.08541 D5 -2.84265 0.00488 0.00000 0.01457 0.01441 -2.82823 D6 0.86227 -0.00360 0.00000 0.01193 0.01171 0.87399 D7 -0.73336 0.00672 0.00000 0.01013 0.01011 -0.72325 D8 1.72243 0.00115 0.00000 0.00134 0.00135 1.72379 D9 -2.65125 -0.00271 0.00000 -0.00598 -0.00614 -2.65740 D10 1.91172 0.00351 0.00000 0.01174 0.01171 1.92342 D11 -1.91567 -0.00207 0.00000 0.00295 0.00295 -1.91272 D12 -0.00617 -0.00592 0.00000 -0.00438 -0.00455 -0.01072 D13 -2.62282 0.00674 0.00000 0.01830 0.01833 -2.60449 D14 -0.16702 0.00117 0.00000 0.00950 0.00957 -0.15745 D15 1.74248 -0.00269 0.00000 0.00218 0.00208 1.74455 D16 -0.00090 0.00010 0.00000 -0.01987 -0.02018 -0.02108 D17 2.51549 0.00457 0.00000 -0.01345 -0.01363 2.50186 D18 -2.52903 -0.00454 0.00000 -0.02890 -0.02913 -2.55815 D19 -0.01263 -0.00007 0.00000 -0.02248 -0.02258 -0.03521 D20 2.08878 -0.00698 0.00000 -0.03584 -0.03651 2.05227 D21 -2.08020 0.00498 0.00000 0.02182 0.02206 -2.05814 D22 -0.86627 0.00352 0.00000 0.01164 0.01157 -0.85470 D23 -0.48493 -0.01542 0.00000 -0.05106 -0.05168 -0.53661 D24 1.62927 -0.00346 0.00000 0.00659 0.00689 1.63616 D25 2.84320 -0.00492 0.00000 -0.00358 -0.00359 2.83960 D26 0.72501 -0.00691 0.00000 -0.00950 -0.00930 0.71571 D27 2.64475 0.00265 0.00000 -0.00157 -0.00143 2.64332 D28 -1.72840 -0.00131 0.00000 -0.00162 -0.00161 -1.73000 D29 -1.89926 -0.00356 0.00000 0.00006 0.00021 -1.89905 D30 0.02049 0.00600 0.00000 0.00800 0.00807 0.02856 D31 1.93052 0.00204 0.00000 0.00794 0.00790 1.93842 D32 2.61799 -0.00727 0.00000 0.00960 0.00937 2.62736 D33 -1.74545 0.00229 0.00000 0.01754 0.01723 -1.72822 D34 0.16458 -0.00167 0.00000 0.01748 0.01706 0.18164 D35 -0.00314 -0.00017 0.00000 0.01676 0.01673 0.01359 D36 -1.61791 0.00778 0.00000 0.01465 0.01466 -1.60325 D37 2.48811 -0.01861 0.00000 -0.00392 -0.00406 2.48404 D38 -2.49415 0.01834 0.00000 0.03838 0.03869 -2.45547 D39 2.17426 0.02629 0.00000 0.03627 0.03662 2.21088 D40 -0.00291 -0.00010 0.00000 0.01769 0.01790 0.01499 D41 1.60937 -0.00796 0.00000 -0.00844 -0.00886 1.60051 D42 -0.00540 -0.00002 0.00000 -0.01055 -0.01092 -0.01632 D43 -2.18257 -0.02641 0.00000 -0.02913 -0.02965 -2.21222 Item Value Threshold Converged? Maximum Force 0.108675 0.000450 NO RMS Force 0.020837 0.000300 NO Maximum Displacement 0.151466 0.001800 NO RMS Displacement 0.039977 0.001200 NO Predicted change in Energy=-4.926778D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.574755 -2.120189 -1.928496 2 6 0 0.672117 -0.222719 -1.580087 3 1 0 1.188361 -2.258477 -2.803021 4 1 0 -0.459950 -2.363539 -2.106414 5 1 0 0.866892 0.252635 -2.532914 6 6 0 1.101408 0.432731 -0.495303 7 6 0 1.754678 -0.246944 1.138064 8 1 0 1.635991 1.361863 -0.629145 9 1 0 2.774891 0.076170 1.254840 10 1 0 1.109867 0.061738 1.943069 11 6 0 -0.631439 -2.570289 0.296837 12 6 0 -0.171055 -1.868703 1.443332 13 1 0 -1.709975 -2.677354 0.257258 14 1 0 -0.138015 -3.527621 0.163979 15 1 0 0.582444 -2.435176 1.983559 16 1 0 -0.971115 -1.562549 2.107823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.931647 0.000000 3 H 1.077233 2.430306 0.000000 4 H 1.077724 2.478247 1.792548 0.000000 5 H 2.465960 1.082487 2.545975 2.964250 0.000000 6 C 2.974694 1.338156 3.546227 3.585059 2.058954 7 C 3.782203 2.925897 4.460845 4.462196 3.809702 8 H 3.865129 2.084285 4.246525 4.522601 2.333717 9 H 4.449519 3.542288 4.943065 5.264447 4.244842 10 H 4.476178 3.561625 5.283459 4.974396 4.486637 11 C 2.570915 3.276155 3.608050 2.418217 4.268652 12 C 3.462470 3.544188 4.475651 3.595694 4.624710 13 H 3.210599 3.882710 4.235696 2.692209 4.796888 14 H 2.620565 3.823671 3.488995 2.571656 4.751148 15 H 3.924723 4.195543 4.828013 4.221327 5.263437 16 H 4.358045 4.253944 5.409626 4.320032 5.311272 6 7 8 9 10 6 C 0.000000 7 C 1.885898 0.000000 8 H 1.080268 2.392776 0.000000 9 H 2.447587 1.076510 2.549412 0.000000 10 H 2.466449 1.076615 2.929747 1.801713 0.000000 11 C 3.556456 3.434989 4.632549 4.418665 3.559466 12 C 3.267119 2.536087 4.242303 3.535061 2.370043 13 H 4.259443 4.322792 5.319443 5.356406 4.277394 14 H 4.201810 3.910750 5.261482 4.760494 4.195935 15 H 3.826091 2.622470 4.727969 3.412435 2.552331 16 H 3.879789 3.178238 4.779141 4.176786 2.644984 11 12 13 14 15 11 C 0.000000 12 C 1.420784 0.000000 13 H 1.084559 2.104510 0.000000 14 H 1.085174 2.095195 1.789613 0.000000 15 H 2.082498 1.086507 2.879922 2.241287 0.000000 16 H 2.100141 1.084147 2.283265 2.886883 1.786187 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.424222 -1.902596 0.547688 2 6 0 1.521487 -0.640190 -0.418543 3 1 0 1.130337 -2.478235 1.122555 4 1 0 -0.100114 -2.499116 -0.180819 5 1 0 2.492142 -1.105356 -0.533548 6 6 0 1.506062 0.697846 -0.409460 7 6 0 0.378914 1.879311 0.534091 8 1 0 2.444902 1.227308 -0.481766 9 1 0 0.986036 2.462028 1.205445 10 1 0 -0.186798 2.474489 -0.162209 11 6 0 -1.744466 -0.726028 -0.174866 12 6 0 -1.751869 0.694700 -0.164622 13 1 0 -2.280399 -1.157081 -1.013459 14 1 0 -2.077937 -1.154611 0.764663 15 1 0 -2.108278 1.086387 0.784089 16 1 0 -2.305984 1.125927 -0.990682 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1639076 2.7379855 1.6430220 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4938598840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\TS_OPT_HESSIAN\opt hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999464 -0.004189 -0.004160 0.032203 Ang= -3.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.539314647705 A.U. after 18 cycles NFock= 17 Conv=0.59D-08 -V/T= 1.0262 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.037165824 0.122497205 0.033629685 2 6 0.027065524 -0.094606190 0.011528114 3 1 0.021806019 -0.007271394 0.008245839 4 1 -0.009048701 -0.002533718 0.006951713 5 1 -0.014025071 0.001090339 -0.013028404 6 6 0.048416159 -0.073219498 0.065383772 7 6 -0.088495183 0.055023314 -0.093635478 8 1 -0.004361650 0.015846298 0.008825580 9 1 0.014362175 -0.019989962 -0.008691917 10 1 -0.010179560 -0.004115642 0.004916322 11 6 0.032257380 0.006101756 0.059391142 12 6 -0.004393479 -0.053286299 -0.041220731 13 1 -0.012040807 0.015861790 -0.027595701 14 1 0.013271889 -0.004955585 -0.021610712 15 1 0.023210186 0.009882013 0.004312757 16 1 -0.000679059 0.033675572 0.002598018 ------------------------------------------------------------------- Cartesian Forces: Max 0.122497205 RMS 0.039264120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.115813933 RMS 0.020756702 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.09850 -0.03947 -0.03731 -0.02498 -0.00389 Eigenvalues --- -0.00069 0.00009 0.00331 0.00442 0.00729 Eigenvalues --- 0.00881 0.01160 0.01505 0.01693 0.02210 Eigenvalues --- 0.02717 0.02726 0.02913 0.03012 0.04212 Eigenvalues --- 0.04733 0.04813 0.05357 0.05695 0.06193 Eigenvalues --- 0.06309 0.07917 0.08546 0.08998 0.09749 Eigenvalues --- 0.30599 0.37114 0.37132 0.38485 0.38542 Eigenvalues --- 0.38625 0.39187 0.40503 0.40567 0.41903 Eigenvalues --- 0.43228 0.60940 Eigenvectors required to have negative eigenvalues: R4 R11 R1 R12 D41 1 -0.60011 -0.54665 0.19820 0.16965 0.13388 A17 D43 A26 D36 A6 1 -0.12906 0.12879 0.12666 -0.12665 0.12336 RFO step: Lambda0=2.171945057D-03 Lambda=-1.99313912D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.274 Iteration 1 RMS(Cart)= 0.03217332 RMS(Int)= 0.00580582 Iteration 2 RMS(Cart)= 0.00769717 RMS(Int)= 0.00032569 Iteration 3 RMS(Cart)= 0.00001216 RMS(Int)= 0.00032547 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.65028 -0.10939 0.00000 -0.02079 -0.02088 3.62940 R2 2.03567 0.00666 0.00000 0.00375 0.00375 2.03943 R3 2.03660 0.00811 0.00000 0.00476 0.00476 2.04136 R4 4.85833 -0.03120 0.00000 -0.04050 -0.04090 4.81742 R5 2.04560 0.00942 0.00000 0.00501 0.00501 2.05061 R6 2.52875 -0.02619 0.00000 -0.00382 -0.00383 2.52492 R7 3.56383 -0.11581 0.00000 -0.25532 -0.25522 3.30861 R8 2.04141 0.01038 0.00000 0.00802 0.00802 2.04943 R9 2.03431 0.00667 0.00000 0.00394 0.00394 2.03825 R10 2.03451 0.00859 0.00000 0.00458 0.00458 2.03909 R11 4.79251 -0.03220 0.00000 -0.07510 -0.07470 4.71781 R12 2.68489 -0.04525 0.00000 -0.02094 -0.02093 2.66396 R13 2.04952 0.01142 0.00000 0.00546 0.00546 2.05498 R14 2.05068 0.01305 0.00000 0.00566 0.00566 2.05634 R15 2.05320 0.01309 0.00000 0.00777 0.00777 2.06097 R16 2.04874 0.01160 0.00000 0.00498 0.00498 2.05372 A1 1.81710 -0.00233 0.00000 -0.02666 -0.02625 1.79085 A2 1.87546 0.00705 0.00000 -0.00866 -0.00888 1.86658 A3 1.61031 0.01891 0.00000 -0.00150 -0.00209 1.60822 A4 1.96478 0.00852 0.00000 -0.00460 -0.00523 1.95955 A5 2.81603 -0.01936 0.00000 0.03192 0.03211 2.84813 A6 1.21634 -0.00707 0.00000 0.00676 0.00678 1.22312 A7 1.85633 -0.00464 0.00000 0.00513 0.00511 1.86144 A8 2.26991 -0.00179 0.00000 -0.00027 -0.00053 2.26938 A9 2.02722 0.00907 0.00000 -0.00431 -0.00407 2.02314 A10 2.26101 -0.00062 0.00000 0.00347 0.00347 2.26448 A11 2.07100 0.00667 0.00000 0.00535 0.00519 2.07619 A12 1.81921 -0.00300 0.00000 -0.00332 -0.00322 1.81599 A13 1.89026 -0.00312 0.00000 0.03222 0.03130 1.92157 A14 1.91431 0.00785 0.00000 0.02965 0.02958 1.94389 A15 1.64254 0.02091 0.00000 0.04335 0.04372 1.68626 A16 1.98279 0.00802 0.00000 0.00796 0.00633 1.98912 A17 2.68714 -0.02130 0.00000 -0.09099 -0.09083 2.59631 A18 1.20099 -0.00774 0.00000 -0.01114 -0.01222 1.18877 A19 2.04879 -0.01198 0.00000 -0.01721 -0.01751 2.03128 A20 2.04009 -0.01550 0.00000 -0.01090 -0.01073 2.02936 A21 1.40519 -0.00744 0.00000 -0.01376 -0.01333 1.39186 A22 1.98278 0.01836 0.00000 0.01709 0.01694 1.99972 A23 1.96826 0.01151 0.00000 0.01866 0.01832 1.98659 A24 1.93972 0.00014 0.00000 0.00134 0.00088 1.94061 A25 2.05408 -0.01195 0.00000 -0.00513 -0.00480 2.04928 A26 1.43705 -0.00734 0.00000 0.01251 0.01238 1.44943 A27 2.04154 -0.01585 0.00000 -0.01850 -0.01854 2.02301 A28 1.94818 0.01201 0.00000 0.00093 0.00101 1.94919 A29 1.97677 0.01872 0.00000 0.01423 0.01391 1.99067 A30 1.93292 0.00055 0.00000 -0.00425 -0.00417 1.92875 D1 0.47065 0.01466 0.00000 -0.00952 -0.00964 0.46100 D2 -2.11032 0.00669 0.00000 -0.00963 -0.00975 -2.12007 D3 -1.61681 0.00276 0.00000 0.01326 0.01297 -1.60384 D4 2.08541 -0.00521 0.00000 0.01315 0.01286 2.09827 D5 -2.82823 0.00465 0.00000 0.00598 0.00586 -2.82237 D6 0.87399 -0.00332 0.00000 0.00586 0.00575 0.87973 D7 -0.72325 0.00737 0.00000 0.01492 0.01494 -0.70832 D8 1.72379 0.00164 0.00000 0.00602 0.00605 1.72983 D9 -2.65740 -0.00173 0.00000 0.00096 0.00092 -2.65648 D10 1.92342 0.00393 0.00000 0.01299 0.01291 1.93633 D11 -1.91272 -0.00180 0.00000 0.00409 0.00402 -1.90871 D12 -0.01072 -0.00517 0.00000 -0.00097 -0.00111 -0.01183 D13 -2.60449 0.00640 0.00000 0.02413 0.02415 -2.58034 D14 -0.15745 0.00067 0.00000 0.01524 0.01526 -0.14219 D15 1.74455 -0.00270 0.00000 0.01018 0.01014 1.75469 D16 -0.02108 -0.00101 0.00000 -0.02308 -0.02344 -0.04452 D17 2.50186 0.00491 0.00000 -0.01227 -0.01255 2.48931 D18 -2.55815 -0.00577 0.00000 -0.02571 -0.02598 -2.58413 D19 -0.03521 0.00015 0.00000 -0.01490 -0.01509 -0.05030 D20 2.05227 -0.00776 0.00000 -0.02978 -0.03053 2.02174 D21 -2.05814 0.00523 0.00000 0.02061 0.02071 -2.03743 D22 -0.85470 0.00396 0.00000 0.02238 0.02234 -0.83236 D23 -0.53661 -0.01561 0.00000 -0.04148 -0.04218 -0.57879 D24 1.63616 -0.00262 0.00000 0.00891 0.00906 1.64523 D25 2.83960 -0.00389 0.00000 0.01068 0.01069 2.85029 D26 0.71571 -0.00726 0.00000 -0.01051 -0.01039 0.70532 D27 2.64332 0.00196 0.00000 -0.00334 -0.00323 2.64009 D28 -1.73000 -0.00162 0.00000 -0.00263 -0.00265 -1.73266 D29 -1.89905 -0.00351 0.00000 0.00190 0.00192 -1.89713 D30 0.02856 0.00571 0.00000 0.00906 0.00908 0.03764 D31 1.93842 0.00213 0.00000 0.00977 0.00966 1.94808 D32 2.62736 -0.00642 0.00000 0.00531 0.00510 2.63245 D33 -1.72822 0.00280 0.00000 0.01247 0.01226 -1.71596 D34 0.18164 -0.00078 0.00000 0.01318 0.01284 0.19448 D35 0.01359 0.00038 0.00000 0.01895 0.01885 0.03244 D36 -1.60325 0.00772 0.00000 0.00552 0.00542 -1.59783 D37 2.48404 -0.01778 0.00000 -0.00087 -0.00101 2.48303 D38 -2.45547 0.01850 0.00000 0.03780 0.03795 -2.41752 D39 2.21088 0.02585 0.00000 0.02438 0.02452 2.23540 D40 0.01499 0.00034 0.00000 0.01798 0.01809 0.03308 D41 1.60051 -0.00768 0.00000 0.00479 0.00456 1.60507 D42 -0.01632 -0.00033 0.00000 -0.00863 -0.00887 -0.02519 D43 -2.21222 -0.02584 0.00000 -0.01503 -0.01530 -2.22752 Item Value Threshold Converged? Maximum Force 0.115814 0.000450 NO RMS Force 0.020757 0.000300 NO Maximum Displacement 0.136615 0.001800 NO RMS Displacement 0.038159 0.001200 NO Predicted change in Energy=-4.548811D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.577324 -2.122920 -1.899990 2 6 0 0.680194 -0.238613 -1.542914 3 1 0 1.184956 -2.228377 -2.785639 4 1 0 -0.461762 -2.351752 -2.086705 5 1 0 0.872247 0.248015 -2.493613 6 6 0 1.115354 0.407811 -0.457549 7 6 0 1.698424 -0.228563 1.065771 8 1 0 1.664655 1.334431 -0.583279 9 1 0 2.735752 0.032685 1.203842 10 1 0 1.059836 0.064536 1.884689 11 6 0 -0.622703 -2.572241 0.303831 12 6 0 -0.158842 -1.857374 1.426808 13 1 0 -1.703600 -2.678743 0.250368 14 1 0 -0.125436 -3.528717 0.155556 15 1 0 0.609419 -2.411098 1.967743 16 1 0 -0.945965 -1.537504 2.104460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.920598 0.000000 3 H 1.079218 2.399648 0.000000 4 H 1.080243 2.462748 1.793156 0.000000 5 H 2.461849 1.085137 2.513082 2.950245 0.000000 6 C 2.962214 1.336131 3.517717 3.571643 2.056744 7 C 3.693398 2.800380 4.369927 4.371777 3.684957 8 H 3.856072 2.089146 4.215934 4.513301 2.336148 9 H 4.351922 3.441452 4.840798 5.170816 4.146106 10 H 4.397906 3.461862 5.204331 4.891388 4.386159 11 C 2.549271 3.248665 3.595928 2.406072 4.244339 12 C 3.417608 3.484769 4.437133 3.561032 4.567878 13 H 3.183645 3.853903 4.214727 2.666646 4.767635 14 H 2.587549 3.789278 3.472556 2.554623 4.719871 15 H 3.878587 4.129093 4.791583 4.193984 5.200352 16 H 4.324204 4.199386 5.378773 4.296897 5.257019 6 7 8 9 10 6 C 0.000000 7 C 1.750841 0.000000 8 H 1.084511 2.272324 0.000000 9 H 2.350878 1.078594 2.456744 0.000000 10 H 2.367910 1.079041 2.840653 1.809216 0.000000 11 C 3.532881 3.385410 4.613140 4.344523 3.504659 12 C 3.210208 2.496559 4.189655 3.464205 2.321328 13 H 4.239631 4.271069 5.305251 5.288555 4.222933 14 H 4.172735 3.878914 5.234551 4.687099 4.160076 15 H 3.752900 2.600566 4.652981 3.328200 2.517645 16 H 3.820625 3.128097 4.720942 4.102639 2.576444 11 12 13 14 15 11 C 0.000000 12 C 1.409709 0.000000 13 H 1.087447 2.108302 0.000000 14 H 1.088167 2.100140 1.795006 0.000000 15 H 2.076702 1.090618 2.893280 2.252355 0.000000 16 H 2.101771 1.086780 2.305233 2.904552 1.789156 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.277236 -1.912929 0.523267 2 6 0 1.447028 -0.714605 -0.417108 3 1 0 0.968524 -2.541192 1.063746 4 1 0 -0.277352 -2.462219 -0.223485 5 1 0 2.387429 -1.239251 -0.550949 6 6 0 1.522500 0.618849 -0.379026 7 6 0 0.540199 1.771024 0.500191 8 1 0 2.497136 1.091366 -0.433575 9 1 0 1.142617 2.293743 1.226292 10 1 0 0.000624 2.420984 -0.171180 11 6 0 -1.789882 -0.591776 -0.169814 12 6 0 -1.673236 0.812868 -0.144363 13 1 0 -2.350684 -0.983785 -1.015019 14 1 0 -2.139397 -1.020837 0.767123 15 1 0 -1.982753 1.225521 0.816556 16 1 0 -2.189207 1.315088 -0.958391 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2944624 2.8098943 1.6903455 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.5330709810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\TS_OPT_HESSIAN\opt hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999332 -0.005422 -0.001916 0.036102 Ang= -4.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.494349676836 A.U. after 17 cycles NFock= 16 Conv=0.88D-08 -V/T= 1.0239 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.037000248 0.121652240 0.034555306 2 6 0.022747282 -0.095253982 0.002958379 3 1 0.020458073 -0.007915762 0.007893537 4 1 -0.007684059 -0.002307723 0.005929287 5 1 -0.013645126 0.000859738 -0.011383972 6 6 0.054754454 -0.074955589 0.081071892 7 6 -0.092165267 0.059414803 -0.100594508 8 1 -0.004820834 0.016194042 0.004536182 9 1 0.013286367 -0.020709546 -0.006240674 10 1 -0.008404342 -0.004218736 0.006046719 11 6 0.028327701 0.000360025 0.049148498 12 6 0.001173391 -0.047817776 -0.030978706 13 1 -0.009701303 0.015650147 -0.026643949 14 1 0.011822072 -0.003147462 -0.020033302 15 1 0.020733058 0.010235862 0.003155236 16 1 0.000118780 0.031959717 0.000580076 ------------------------------------------------------------------- Cartesian Forces: Max 0.121652240 RMS 0.039781107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.121041753 RMS 0.020528711 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.09785 -0.03779 -0.02842 -0.02443 -0.00323 Eigenvalues --- -0.00040 0.00045 0.00334 0.00442 0.00737 Eigenvalues --- 0.00917 0.01163 0.01506 0.01689 0.02206 Eigenvalues --- 0.02714 0.02717 0.02903 0.03011 0.04192 Eigenvalues --- 0.04748 0.04809 0.05375 0.05664 0.06170 Eigenvalues --- 0.06318 0.07898 0.08521 0.09042 0.10149 Eigenvalues --- 0.30726 0.37115 0.37134 0.38484 0.38554 Eigenvalues --- 0.38625 0.39219 0.40512 0.40661 0.41903 Eigenvalues --- 0.43242 0.61057 Eigenvectors required to have negative eigenvalues: R4 R11 R1 R12 R7 1 -0.60017 -0.53999 0.19562 0.17114 0.14737 D41 D43 D36 A26 A21 1 0.13390 0.12955 -0.12825 0.12316 0.12241 RFO step: Lambda0=3.073726594D-03 Lambda=-1.98259500D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.256 Iteration 1 RMS(Cart)= 0.03936523 RMS(Int)= 0.00050207 Iteration 2 RMS(Cart)= 0.00060913 RMS(Int)= 0.00017737 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00017737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.62940 -0.10825 0.00000 -0.15994 -0.15975 3.46966 R2 2.03943 0.00581 0.00000 0.00313 0.00313 2.04255 R3 2.04136 0.00686 0.00000 0.00465 0.00465 2.04601 R4 4.81742 -0.03155 0.00000 -0.13193 -0.13179 4.68564 R5 2.05061 0.00794 0.00000 0.00394 0.00394 2.05455 R6 2.52492 -0.01803 0.00000 0.00124 0.00137 2.52629 R7 3.30861 -0.12104 0.00000 -0.19452 -0.19455 3.11406 R8 2.04943 0.01087 0.00000 0.01022 0.01022 2.05965 R9 2.03825 0.00696 0.00000 0.00504 0.00504 2.04328 R10 2.03909 0.00842 0.00000 0.00585 0.00585 2.04494 R11 4.71781 -0.03205 0.00000 -0.02794 -0.02820 4.68961 R12 2.66396 -0.03588 0.00000 -0.00390 -0.00403 2.65993 R13 2.05498 0.00942 0.00000 0.00368 0.00368 2.05866 R14 2.05634 0.01090 0.00000 0.00621 0.00621 2.06254 R15 2.06097 0.01097 0.00000 0.00489 0.00489 2.06586 R16 2.05372 0.00968 0.00000 0.00403 0.00403 2.05774 A1 1.79085 -0.00085 0.00000 0.01148 0.01084 1.80170 A2 1.86658 0.00710 0.00000 0.01255 0.01229 1.87886 A3 1.60822 0.01701 0.00000 0.03400 0.03425 1.64247 A4 1.95955 0.00781 0.00000 0.00029 0.00065 1.96020 A5 2.84813 -0.01897 0.00000 -0.05462 -0.05467 2.79346 A6 1.22312 -0.00586 0.00000 0.00982 0.00987 1.23300 A7 1.86144 -0.00441 0.00000 -0.00139 -0.00150 1.85994 A8 2.26938 -0.00159 0.00000 -0.00138 -0.00106 2.26831 A9 2.02314 0.00847 0.00000 0.00671 0.00650 2.02965 A10 2.26448 0.00155 0.00000 0.00933 0.00937 2.27385 A11 2.07619 0.00176 0.00000 -0.01564 -0.01571 2.06048 A12 1.81599 0.00012 0.00000 0.01205 0.01199 1.82798 A13 1.92157 -0.00215 0.00000 0.00178 0.00191 1.92347 A14 1.94389 0.00902 0.00000 0.01612 0.01606 1.95995 A15 1.68626 0.02079 0.00000 0.01895 0.01859 1.70486 A16 1.98912 0.00601 0.00000 0.00195 0.00173 1.99084 A17 2.59631 -0.02263 0.00000 -0.02601 -0.02585 2.57046 A18 1.18877 -0.00719 0.00000 -0.00624 -0.00631 1.18246 A19 2.03128 -0.01199 0.00000 -0.01184 -0.01189 2.01939 A20 2.02936 -0.01422 0.00000 -0.01611 -0.01608 2.01327 A21 1.39186 -0.00620 0.00000 0.01013 0.01023 1.40208 A22 1.99972 0.01672 0.00000 0.01316 0.01290 2.01262 A23 1.98659 0.01062 0.00000 0.00569 0.00573 1.99231 A24 1.94061 -0.00034 0.00000 -0.00124 -0.00126 1.93934 A25 2.04928 -0.01158 0.00000 -0.01815 -0.01855 2.03073 A26 1.44943 -0.00643 0.00000 -0.00245 -0.00216 1.44727 A27 2.02301 -0.01499 0.00000 -0.01143 -0.01121 2.01180 A28 1.94919 0.01169 0.00000 0.01251 0.01242 1.96161 A29 1.99067 0.01726 0.00000 0.01660 0.01644 2.00712 A30 1.92875 0.00035 0.00000 0.00097 0.00070 1.92945 D1 0.46100 0.01414 0.00000 0.03222 0.03264 0.49364 D2 -2.12007 0.00668 0.00000 0.02222 0.02269 -2.09738 D3 -1.60384 0.00278 0.00000 0.02129 0.02140 -1.58244 D4 2.09827 -0.00469 0.00000 0.01129 0.01145 2.10972 D5 -2.82237 0.00414 0.00000 0.00133 0.00103 -2.82134 D6 0.87973 -0.00333 0.00000 -0.00867 -0.00891 0.87082 D7 -0.70832 0.00823 0.00000 0.02137 0.02133 -0.68699 D8 1.72983 0.00216 0.00000 0.00670 0.00683 1.73666 D9 -2.65648 -0.00074 0.00000 0.01036 0.01038 -2.64610 D10 1.93633 0.00418 0.00000 0.00344 0.00353 1.93986 D11 -1.90871 -0.00190 0.00000 -0.01123 -0.01097 -1.91967 D12 -0.01183 -0.00479 0.00000 -0.00757 -0.00742 -0.01925 D13 -2.58034 0.00649 0.00000 0.02121 0.02101 -2.55932 D14 -0.14219 0.00042 0.00000 0.00655 0.00652 -0.13567 D15 1.75469 -0.00248 0.00000 0.01021 0.01006 1.76475 D16 -0.04452 -0.00215 0.00000 0.00640 0.00657 -0.03795 D17 2.48931 0.00547 0.00000 0.02180 0.02180 2.51111 D18 -2.58413 -0.00659 0.00000 -0.00202 -0.00186 -2.58599 D19 -0.05030 0.00103 0.00000 0.01338 0.01337 -0.03693 D20 2.02174 -0.00819 0.00000 -0.00241 -0.00240 2.01934 D21 -2.03743 0.00490 0.00000 0.01379 0.01388 -2.02355 D22 -0.83236 0.00474 0.00000 0.01377 0.01386 -0.81850 D23 -0.57879 -0.01534 0.00000 -0.00869 -0.00876 -0.58755 D24 1.64523 -0.00225 0.00000 0.00751 0.00753 1.65275 D25 2.85029 -0.00241 0.00000 0.00749 0.00751 2.85780 D26 0.70532 -0.00793 0.00000 -0.01368 -0.01374 0.69158 D27 2.64009 0.00122 0.00000 -0.00202 -0.00206 2.63803 D28 -1.73266 -0.00206 0.00000 -0.00259 -0.00272 -1.73538 D29 -1.89713 -0.00362 0.00000 -0.00698 -0.00691 -1.90405 D30 0.03764 0.00553 0.00000 0.00468 0.00476 0.04240 D31 1.94808 0.00225 0.00000 0.00412 0.00410 1.95218 D32 2.63245 -0.00604 0.00000 -0.00345 -0.00345 2.62900 D33 -1.71596 0.00311 0.00000 0.00821 0.00822 -1.70774 D34 0.19448 -0.00017 0.00000 0.00765 0.00756 0.20204 D35 0.03244 0.00062 0.00000 -0.00300 -0.00301 0.02942 D36 -1.59783 0.00699 0.00000 0.00094 0.00105 -1.59678 D37 2.48303 -0.01750 0.00000 -0.02454 -0.02475 2.45828 D38 -2.41752 0.01870 0.00000 0.02289 0.02302 -2.39450 D39 2.23540 0.02507 0.00000 0.02683 0.02708 2.26248 D40 0.03308 0.00058 0.00000 0.00135 0.00128 0.03436 D41 1.60507 -0.00685 0.00000 0.00674 0.00674 1.61181 D42 -0.02519 -0.00048 0.00000 0.01069 0.01080 -0.01439 D43 -2.22752 -0.02497 0.00000 -0.01479 -0.01500 -2.24251 Item Value Threshold Converged? Maximum Force 0.121042 0.000450 NO RMS Force 0.020529 0.000300 NO Maximum Displacement 0.133338 0.001800 NO RMS Displacement 0.039550 0.001200 NO Predicted change in Energy=-5.558418D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558473 -2.075481 -1.845050 2 6 0 0.684316 -0.274509 -1.510695 3 1 0 1.185569 -2.209959 -2.715079 4 1 0 -0.480952 -2.299690 -2.048943 5 1 0 0.878278 0.205475 -2.466752 6 6 0 1.125805 0.368488 -0.424959 7 6 0 1.668875 -0.220693 1.015003 8 1 0 1.674128 1.299502 -0.568075 9 1 0 2.711300 0.031463 1.152442 10 1 0 1.032723 0.066062 1.842107 11 6 0 -0.608696 -2.570558 0.285842 12 6 0 -0.152677 -1.858799 1.411324 13 1 0 -1.689939 -2.680426 0.210854 14 1 0 -0.104477 -3.525426 0.126920 15 1 0 0.630771 -2.394719 1.953631 16 1 0 -0.933644 -1.529154 2.094809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.836064 0.000000 3 H 1.080872 2.334044 0.000000 4 H 1.082704 2.397690 1.796964 0.000000 5 H 2.385698 1.087222 2.447533 2.880612 0.000000 6 C 2.882969 1.336855 3.449146 3.512572 2.063193 7 C 3.585127 2.711347 4.254912 4.281559 3.595731 8 H 3.777018 2.084652 4.143022 4.448767 2.331362 9 H 4.249568 3.360741 4.723298 5.086611 4.060642 10 H 4.290250 3.388017 5.096232 4.798778 4.313880 11 C 2.479533 3.189242 3.514960 2.353914 4.182610 12 C 3.340158 3.427641 4.352174 3.503655 4.512601 13 H 3.106132 3.793317 4.129282 2.591002 4.700398 14 H 2.535844 3.724572 3.386979 2.525577 4.648932 15 H 3.812757 4.061983 4.705188 4.155184 5.134399 16 H 4.248220 4.146274 5.299961 4.239026 5.205751 6 7 8 9 10 6 C 0.000000 7 C 1.647892 0.000000 8 H 1.089921 2.194801 0.000000 9 H 2.261763 1.081259 2.375673 0.000000 10 H 2.289042 1.082136 2.782400 1.815064 0.000000 11 C 3.485932 3.352741 4.573600 4.306260 3.473900 12 C 3.157096 2.481635 4.150915 3.441289 2.301268 13 H 4.198636 4.240115 5.269109 5.254696 4.197269 14 H 4.120768 3.854183 5.189064 4.650995 4.139309 15 H 3.679410 2.585550 4.592914 3.294975 2.495885 16 H 3.767174 3.106631 4.678965 4.075438 2.544635 11 12 13 14 15 11 C 0.000000 12 C 1.407574 0.000000 13 H 1.089395 2.116453 0.000000 14 H 1.091451 2.104677 1.798544 0.000000 15 H 2.085358 1.093205 2.916264 2.270674 0.000000 16 H 2.112457 1.088911 2.333816 2.923219 1.793468 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.165921 -1.863967 0.486413 2 6 0 1.363769 -0.789720 -0.398055 3 1 0 0.801810 -2.525280 1.057897 4 1 0 -0.413127 -2.393581 -0.259550 5 1 0 2.268777 -1.377611 -0.529958 6 6 0 1.520481 0.537272 -0.356634 7 6 0 0.668589 1.685666 0.462523 8 1 0 2.532739 0.936189 -0.420869 9 1 0 1.301435 2.169558 1.193601 10 1 0 0.158671 2.370663 -0.202144 11 6 0 -1.802212 -0.496416 -0.149467 12 6 0 -1.608000 0.897597 -0.132964 13 1 0 -2.382089 -0.876021 -0.989958 14 1 0 -2.162609 -0.908290 0.794853 15 1 0 -1.867480 1.342830 0.831160 16 1 0 -2.089410 1.438951 -0.945926 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4630866 2.9055392 1.7513967 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.8232239685 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\TS_OPT_HESSIAN\opt hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999547 0.000674 -0.002598 0.029981 Ang= 3.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.439881470648 A.U. after 17 cycles NFock= 16 Conv=0.71D-08 -V/T= 1.0212 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.040065942 0.132714350 0.036321098 2 6 0.019081415 -0.105403091 -0.003350634 3 1 0.019753835 -0.011247365 0.009224527 4 1 -0.006537567 -0.003200129 0.004401846 5 1 -0.012463535 0.002235751 -0.010085149 6 6 0.055074020 -0.069841216 0.080732715 7 6 -0.092619519 0.056066774 -0.094957688 8 1 -0.005376701 0.016070362 0.001022560 9 1 0.012781924 -0.020404003 -0.003017410 10 1 -0.006205688 -0.004464435 0.007030777 11 6 0.029768338 -0.002591094 0.039933236 12 6 0.005769753 -0.043248967 -0.026299273 13 1 -0.007559040 0.015661745 -0.024909112 14 1 0.010083305 -0.002111672 -0.016886177 15 1 0.017744232 0.009839681 0.002056404 16 1 0.000771169 0.029923309 -0.001217718 ------------------------------------------------------------------- Cartesian Forces: Max 0.132714350 RMS 0.040005698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.114183929 RMS 0.020072652 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09887 -0.04177 -0.02515 -0.00890 -0.00059 Eigenvalues --- 0.00002 0.00330 0.00375 0.00692 0.00899 Eigenvalues --- 0.01097 0.01386 0.01671 0.01851 0.02396 Eigenvalues --- 0.02707 0.02850 0.02974 0.03118 0.04438 Eigenvalues --- 0.04800 0.04934 0.05425 0.05675 0.06263 Eigenvalues --- 0.06379 0.07885 0.08501 0.09403 0.10801 Eigenvalues --- 0.30772 0.37116 0.37138 0.38484 0.38565 Eigenvalues --- 0.38625 0.39222 0.40511 0.40681 0.41903 Eigenvalues --- 0.43289 0.61073 Eigenvectors required to have negative eigenvalues: R4 R11 R12 R1 D41 1 0.61268 0.54092 -0.16928 -0.15649 -0.13493 R7 D36 D43 A6 A21 1 -0.13115 0.13096 -0.12876 -0.12527 -0.12418 RFO step: Lambda0=1.667200073D-04 Lambda=-1.88504798D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.248 Iteration 1 RMS(Cart)= 0.03363247 RMS(Int)= 0.00432558 Iteration 2 RMS(Cart)= 0.00569787 RMS(Int)= 0.00017939 Iteration 3 RMS(Cart)= 0.00000670 RMS(Int)= 0.00017928 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.46966 -0.11418 0.00000 -0.24174 -0.24167 3.22799 R2 2.04255 0.00543 0.00000 0.00429 0.00429 2.04684 R3 2.04601 0.00611 0.00000 0.00341 0.00341 2.04943 R4 4.68564 -0.03367 0.00000 -0.03964 -0.03962 4.64601 R5 2.05455 0.00763 0.00000 0.00602 0.00602 2.06057 R6 2.52629 -0.01228 0.00000 0.00526 0.00534 2.53163 R7 3.11406 -0.11192 0.00000 -0.11787 -0.11783 2.99623 R8 2.05965 0.01089 0.00000 0.00992 0.00992 2.06957 R9 2.04328 0.00718 0.00000 0.00616 0.00616 2.04945 R10 2.04494 0.00784 0.00000 0.00666 0.00666 2.05160 R11 4.68961 -0.03336 0.00000 -0.07711 -0.07720 4.61242 R12 2.65993 -0.03240 0.00000 -0.01568 -0.01576 2.64417 R13 2.05866 0.00764 0.00000 0.00287 0.00287 2.06152 R14 2.06254 0.00896 0.00000 0.00465 0.00465 2.06719 R15 2.06586 0.00891 0.00000 0.00408 0.00408 2.06994 R16 2.05774 0.00774 0.00000 0.00343 0.00343 2.06118 A1 1.80170 0.00149 0.00000 0.02538 0.02508 1.82678 A2 1.87886 0.00800 0.00000 0.02516 0.02510 1.90396 A3 1.64247 0.01742 0.00000 0.02659 0.02663 1.66910 A4 1.96020 0.00661 0.00000 0.01039 0.00937 1.96957 A5 2.79346 -0.02250 0.00000 -0.06127 -0.06122 2.73225 A6 1.23300 -0.00445 0.00000 -0.00949 -0.01006 1.22293 A7 1.85994 -0.00299 0.00000 -0.00193 -0.00200 1.85794 A8 2.26831 -0.00041 0.00000 0.00412 0.00426 2.27257 A9 2.02965 0.00606 0.00000 0.00308 0.00297 2.03262 A10 2.27385 0.00211 0.00000 0.00670 0.00678 2.28063 A11 2.06048 -0.00141 0.00000 -0.02076 -0.02086 2.03962 A12 1.82798 0.00277 0.00000 0.01979 0.01974 1.84772 A13 1.92347 0.00028 0.00000 -0.00583 -0.00585 1.91762 A14 1.95995 0.00994 0.00000 0.01018 0.01007 1.97002 A15 1.70486 0.01828 0.00000 0.01794 0.01787 1.72273 A16 1.99084 0.00382 0.00000 -0.00279 -0.00270 1.98815 A17 2.57046 -0.02309 0.00000 -0.01767 -0.01767 2.55279 A18 1.18246 -0.00569 0.00000 0.00702 0.00701 1.18947 A19 2.01939 -0.01077 0.00000 -0.01287 -0.01300 2.00639 A20 2.01327 -0.01394 0.00000 -0.01580 -0.01570 1.99758 A21 1.40208 -0.00397 0.00000 0.00369 0.00383 1.40591 A22 2.01262 0.01492 0.00000 0.01548 0.01527 2.02789 A23 1.99231 0.00923 0.00000 0.00632 0.00627 1.99858 A24 1.93934 -0.00049 0.00000 -0.00005 -0.00017 1.93917 A25 2.03073 -0.01106 0.00000 -0.01941 -0.01962 2.01111 A26 1.44727 -0.00518 0.00000 -0.00357 -0.00325 1.44402 A27 2.01180 -0.01345 0.00000 -0.01358 -0.01345 1.99835 A28 1.96161 0.01074 0.00000 0.01704 0.01688 1.97849 A29 2.00712 0.01501 0.00000 0.01567 0.01532 2.02244 A30 1.92945 0.00014 0.00000 0.00177 0.00143 1.93089 D1 0.49364 0.01466 0.00000 0.03250 0.03283 0.52647 D2 -2.09738 0.00755 0.00000 0.02136 0.02170 -2.07568 D3 -1.58244 0.00283 0.00000 -0.00306 -0.00323 -1.58567 D4 2.10972 -0.00428 0.00000 -0.01420 -0.01436 2.09536 D5 -2.82134 0.00234 0.00000 -0.00053 -0.00058 -2.82192 D6 0.87082 -0.00477 0.00000 -0.01167 -0.01170 0.85912 D7 -0.68699 0.00850 0.00000 0.00635 0.00624 -0.68076 D8 1.73666 0.00223 0.00000 -0.00401 -0.00398 1.73268 D9 -2.64610 0.00019 0.00000 -0.00215 -0.00222 -2.64832 D10 1.93986 0.00399 0.00000 -0.00145 -0.00155 1.93831 D11 -1.91967 -0.00228 0.00000 -0.01181 -0.01177 -1.93144 D12 -0.01925 -0.00433 0.00000 -0.00995 -0.01001 -0.02926 D13 -2.55932 0.00589 0.00000 -0.01147 -0.01142 -2.57074 D14 -0.13567 -0.00038 0.00000 -0.02183 -0.02163 -0.15730 D15 1.76475 -0.00242 0.00000 -0.01997 -0.01987 1.74488 D16 -0.03795 -0.00177 0.00000 0.00175 0.00190 -0.03605 D17 2.51111 0.00677 0.00000 0.01955 0.01952 2.53064 D18 -2.58599 -0.00696 0.00000 -0.00908 -0.00897 -2.59495 D19 -0.03693 0.00158 0.00000 0.00872 0.00866 -0.02826 D20 2.01934 -0.00815 0.00000 -0.01229 -0.01225 2.00709 D21 -2.02355 0.00509 0.00000 -0.01269 -0.01267 -2.03622 D22 -0.81850 0.00590 0.00000 0.00173 0.00188 -0.81662 D23 -0.58755 -0.01479 0.00000 -0.01831 -0.01839 -0.60594 D24 1.65275 -0.00155 0.00000 -0.01871 -0.01881 1.63394 D25 2.85780 -0.00074 0.00000 -0.00430 -0.00426 2.85354 D26 0.69158 -0.00922 0.00000 -0.02340 -0.02338 0.66820 D27 2.63803 -0.00040 0.00000 -0.00728 -0.00730 2.63073 D28 -1.73538 -0.00308 0.00000 -0.00743 -0.00757 -1.74295 D29 -1.90405 -0.00388 0.00000 -0.01165 -0.01160 -1.91565 D30 0.04240 0.00494 0.00000 0.00448 0.00449 0.04688 D31 1.95218 0.00226 0.00000 0.00433 0.00421 1.95639 D32 2.62900 -0.00548 0.00000 -0.01942 -0.01930 2.60970 D33 -1.70774 0.00334 0.00000 -0.00330 -0.00322 -1.71096 D34 0.20204 0.00066 0.00000 -0.00345 -0.00350 0.19855 D35 0.02942 -0.00035 0.00000 -0.00221 -0.00225 0.02717 D36 -1.59678 0.00515 0.00000 0.00176 0.00189 -1.59489 D37 2.45828 -0.01801 0.00000 -0.02998 -0.03021 2.42807 D38 -2.39450 0.01785 0.00000 0.02107 0.02119 -2.37331 D39 2.26248 0.02335 0.00000 0.02505 0.02533 2.28781 D40 0.03436 0.00019 0.00000 -0.00670 -0.00677 0.02759 D41 1.61181 -0.00551 0.00000 -0.00056 -0.00062 1.61119 D42 -0.01439 -0.00001 0.00000 0.00342 0.00352 -0.01087 D43 -2.24251 -0.02317 0.00000 -0.02833 -0.02858 -2.27110 Item Value Threshold Converged? Maximum Force 0.114184 0.000450 NO RMS Force 0.020073 0.000300 NO Maximum Displacement 0.140163 0.001800 NO RMS Displacement 0.038072 0.001200 NO Predicted change in Energy=-5.516203D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558276 -2.001310 -1.814414 2 6 0 0.684092 -0.327106 -1.499635 3 1 0 1.204536 -2.169340 -2.667239 4 1 0 -0.478425 -2.247232 -2.016734 5 1 0 0.878255 0.153739 -2.458842 6 6 0 1.120877 0.317516 -0.409487 7 6 0 1.632855 -0.238817 0.984176 8 1 0 1.659067 1.257258 -0.572700 9 1 0 2.681043 0.006183 1.116307 10 1 0 1.002574 0.061337 1.815630 11 6 0 -0.596608 -2.555287 0.284132 12 6 0 -0.142153 -1.859230 1.409668 13 1 0 -1.677952 -2.663955 0.189402 14 1 0 -0.087723 -3.506480 0.102727 15 1 0 0.654492 -2.381190 1.950719 16 1 0 -0.913354 -1.514507 2.099669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.708179 0.000000 3 H 1.083142 2.242317 0.000000 4 H 1.084509 2.303415 1.805985 0.000000 5 H 2.271984 1.090407 2.355119 2.792974 0.000000 6 C 2.768988 1.339680 3.359895 3.423294 2.070155 7 C 3.477528 2.660313 4.152494 4.182905 3.546532 8 H 3.656755 2.078459 4.041690 4.351500 2.320550 9 H 4.138271 3.307877 4.607406 4.987591 4.006683 10 H 4.198706 3.353104 5.011269 4.712734 4.277278 11 C 2.458565 3.128387 3.479032 2.324403 4.127705 12 C 3.302346 3.390299 4.304754 3.464657 4.478687 13 H 3.074913 3.727326 4.088248 2.545497 4.635384 14 H 2.521564 3.643033 3.336254 2.496091 4.570772 15 H 3.785471 4.015605 4.655423 4.128211 5.091185 16 H 4.209835 4.112997 5.257154 4.203667 5.174256 6 7 8 9 10 6 C 0.000000 7 C 1.585536 0.000000 8 H 1.095171 2.159350 0.000000 9 H 2.204335 1.084520 2.337171 0.000000 10 H 2.242938 1.085662 2.750515 1.819163 0.000000 11 C 3.418166 3.290379 4.511954 4.242245 3.427767 12 C 3.105285 2.440785 4.109339 3.396507 2.272395 13 H 4.132951 4.180239 5.205036 5.195155 4.154161 14 H 4.043022 3.796704 5.118660 4.586089 4.105131 15 H 3.615398 2.545812 4.540387 3.240787 2.470899 16 H 3.713525 3.058576 4.630506 4.024822 2.496946 11 12 13 14 15 11 C 0.000000 12 C 1.399234 0.000000 13 H 1.090912 2.120215 0.000000 14 H 1.093910 2.103447 1.801719 0.000000 15 H 2.091189 1.095363 2.936408 2.287408 0.000000 16 H 2.116536 1.090728 2.356896 2.938945 1.797627 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.354115 -1.781980 0.452750 2 6 0 1.382204 -0.696867 -0.373954 3 1 0 1.020638 -2.383819 1.058334 4 1 0 -0.200150 -2.367667 -0.272453 5 1 0 2.332463 -1.214221 -0.509384 6 6 0 1.430153 0.641629 -0.344467 7 6 0 0.528131 1.691114 0.429397 8 1 0 2.419450 1.103372 -0.430989 9 1 0 1.126010 2.221199 1.162700 10 1 0 -0.028856 2.341824 -0.237689 11 6 0 -1.736252 -0.628650 -0.134395 12 6 0 -1.664270 0.768637 -0.118182 13 1 0 -2.277763 -1.073189 -0.970601 14 1 0 -2.040019 -1.078472 0.815356 15 1 0 -1.935693 1.206315 0.848559 16 1 0 -2.180567 1.281365 -0.930730 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6227438 3.0102671 1.8145398 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1243453797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\TS_OPT_HESSIAN\opt hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999194 0.001834 -0.003235 -0.039962 Ang= 4.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.386052128245 A.U. after 17 cycles NFock= 16 Conv=0.41D-08 -V/T= 1.0185 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.041121565 0.142113074 0.034908139 2 6 0.017199603 -0.114938788 -0.007972015 3 1 0.017945860 -0.014681124 0.008769418 4 1 -0.005623109 -0.006522952 0.004526472 5 1 -0.009853785 0.005533067 -0.008910755 6 6 0.050734569 -0.060064950 0.072417431 7 6 -0.086757915 0.052606534 -0.083657935 8 1 -0.005281318 0.014290629 -0.000409265 9 1 0.011647499 -0.019723604 -0.000276718 10 1 -0.004350520 -0.004818488 0.007109622 11 6 0.027394267 -0.007186350 0.033142172 12 6 0.008047337 -0.039203322 -0.019891787 13 1 -0.005934157 0.015804745 -0.023091084 14 1 0.008910932 -0.000880842 -0.015459174 15 1 0.015522779 0.009314722 0.001109487 16 1 0.001519523 0.028357648 -0.002314007 ------------------------------------------------------------------- Cartesian Forces: Max 0.142113074 RMS 0.039087796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.116006150 RMS 0.018979427 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09909 -0.03648 -0.02170 -0.00826 -0.00069 Eigenvalues --- 0.00024 0.00329 0.00411 0.00691 0.00903 Eigenvalues --- 0.01153 0.01455 0.01671 0.02142 0.02504 Eigenvalues --- 0.02716 0.02871 0.02980 0.03332 0.04581 Eigenvalues --- 0.04804 0.05327 0.05415 0.05797 0.06305 Eigenvalues --- 0.06795 0.07887 0.08465 0.10036 0.12154 Eigenvalues --- 0.30807 0.37116 0.37151 0.38484 0.38578 Eigenvalues --- 0.38625 0.39238 0.40548 0.40691 0.41903 Eigenvalues --- 0.43285 0.61140 Eigenvectors required to have negative eigenvalues: R4 R11 R12 D41 D36 1 0.61642 0.54542 -0.16852 -0.13646 0.13252 R1 D43 A6 A21 R7 1 -0.12913 -0.12851 -0.12522 -0.12460 -0.12180 RFO step: Lambda0=9.906191194D-05 Lambda=-1.66278290D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.247 Iteration 1 RMS(Cart)= 0.02871998 RMS(Int)= 0.00662693 Iteration 2 RMS(Cart)= 0.00875628 RMS(Int)= 0.00032166 Iteration 3 RMS(Cart)= 0.00001586 RMS(Int)= 0.00032129 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.22799 -0.11601 0.00000 -0.26380 -0.26371 2.96428 R2 2.04684 0.00608 0.00000 0.00650 0.00650 2.05334 R3 2.04943 0.00601 0.00000 0.00434 0.00434 2.05377 R4 4.64601 -0.03190 0.00000 -0.04998 -0.04964 4.59637 R5 2.06057 0.00852 0.00000 0.00998 0.00998 2.07055 R6 2.53163 -0.00715 0.00000 0.00721 0.00723 2.53886 R7 2.99623 -0.09713 0.00000 -0.05612 -0.05618 2.94005 R8 2.06957 0.00973 0.00000 0.00681 0.00681 2.07638 R9 2.04945 0.00677 0.00000 0.00546 0.00546 2.05490 R10 2.05160 0.00664 0.00000 0.00400 0.00400 2.05560 R11 4.61242 -0.03183 0.00000 -0.02054 -0.02089 4.59153 R12 2.64417 -0.02612 0.00000 -0.01511 -0.01514 2.62903 R13 2.06152 0.00631 0.00000 0.00230 0.00230 2.06383 R14 2.06719 0.00747 0.00000 0.00413 0.00413 2.07132 R15 2.06994 0.00740 0.00000 0.00253 0.00253 2.07247 R16 2.06118 0.00642 0.00000 0.00293 0.00293 2.06410 A1 1.82678 0.00398 0.00000 0.03233 0.03164 1.85842 A2 1.90396 0.00976 0.00000 0.03472 0.03464 1.93860 A3 1.66910 0.01720 0.00000 0.03759 0.03789 1.70700 A4 1.96957 0.00503 0.00000 0.00869 0.00685 1.97641 A5 2.73225 -0.02536 0.00000 -0.08285 -0.08273 2.64952 A6 1.22293 -0.00428 0.00000 -0.01206 -0.01326 1.20967 A7 1.85794 -0.00034 0.00000 0.00941 0.00945 1.86740 A8 2.27257 0.00152 0.00000 0.00916 0.00923 2.28180 A9 2.03262 0.00172 0.00000 -0.01077 -0.01101 2.02161 A10 2.28063 0.00235 0.00000 0.00496 0.00484 2.28547 A11 2.03962 -0.00249 0.00000 -0.01126 -0.01113 2.02849 A12 1.84772 0.00340 0.00000 0.01023 0.01016 1.85788 A13 1.91762 0.00222 0.00000 -0.00538 -0.00509 1.91253 A14 1.97002 0.01050 0.00000 0.00972 0.00959 1.97961 A15 1.72273 0.01551 0.00000 0.00132 0.00093 1.72366 A16 1.98815 0.00243 0.00000 -0.00023 -0.00035 1.98780 A17 2.55279 -0.02272 0.00000 0.00152 0.00156 2.55435 A18 1.18947 -0.00448 0.00000 -0.00009 0.00013 1.18960 A19 2.00639 -0.00943 0.00000 -0.00644 -0.00624 2.00015 A20 1.99758 -0.01369 0.00000 -0.02147 -0.02145 1.97613 A21 1.40591 -0.00282 0.00000 0.00300 0.00293 1.40884 A22 2.02789 0.01328 0.00000 0.01448 0.01412 2.04201 A23 1.99858 0.00830 0.00000 0.00592 0.00592 2.00450 A24 1.93917 -0.00057 0.00000 0.00060 0.00052 1.93969 A25 2.01111 -0.01045 0.00000 -0.02352 -0.02384 1.98727 A26 1.44402 -0.00444 0.00000 -0.01219 -0.01167 1.43235 A27 1.99835 -0.01208 0.00000 -0.00965 -0.00949 1.98886 A28 1.97849 0.01006 0.00000 0.02062 0.02020 1.99869 A29 2.02244 0.01289 0.00000 0.01553 0.01522 2.03766 A30 1.93089 -0.00006 0.00000 0.00399 0.00349 1.93438 D1 0.52647 0.01436 0.00000 0.04211 0.04277 0.56924 D2 -2.07568 0.00798 0.00000 0.02941 0.02999 -2.04569 D3 -1.58567 0.00120 0.00000 -0.00408 -0.00422 -1.58989 D4 2.09536 -0.00519 0.00000 -0.01678 -0.01700 2.07836 D5 -2.82192 0.00018 0.00000 -0.00325 -0.00313 -2.82504 D6 0.85912 -0.00621 0.00000 -0.01595 -0.01590 0.84321 D7 -0.68076 0.00875 0.00000 0.00630 0.00617 -0.67459 D8 1.73268 0.00252 0.00000 -0.00378 -0.00375 1.72893 D9 -2.64832 0.00096 0.00000 -0.00144 -0.00151 -2.64983 D10 1.93831 0.00406 0.00000 -0.00336 -0.00350 1.93481 D11 -1.93144 -0.00217 0.00000 -0.01345 -0.01341 -1.94486 D12 -0.02926 -0.00372 0.00000 -0.01110 -0.01118 -0.04043 D13 -2.57074 0.00430 0.00000 -0.01770 -0.01751 -2.58825 D14 -0.15730 -0.00193 0.00000 -0.02778 -0.02743 -0.18473 D15 1.74488 -0.00349 0.00000 -0.02543 -0.02519 1.71969 D16 -0.03605 -0.00108 0.00000 0.01613 0.01641 -0.01964 D17 2.53064 0.00722 0.00000 0.02748 0.02765 2.55829 D18 -2.59495 -0.00748 0.00000 -0.00321 -0.00288 -2.59784 D19 -0.02826 0.00082 0.00000 0.00813 0.00836 -0.01991 D20 2.00709 -0.00812 0.00000 -0.00569 -0.00549 2.00160 D21 -2.03622 0.00531 0.00000 -0.00271 -0.00254 -2.03875 D22 -0.81662 0.00664 0.00000 -0.00220 -0.00196 -0.81858 D23 -0.60594 -0.01429 0.00000 -0.01089 -0.01075 -0.61669 D24 1.63394 -0.00086 0.00000 -0.00791 -0.00780 1.62615 D25 2.85354 0.00046 0.00000 -0.00740 -0.00722 2.84632 D26 0.66820 -0.01052 0.00000 -0.02376 -0.02373 0.64447 D27 2.63073 -0.00200 0.00000 -0.00784 -0.00778 2.62295 D28 -1.74295 -0.00432 0.00000 -0.00905 -0.00912 -1.75208 D29 -1.91565 -0.00428 0.00000 -0.01451 -0.01438 -1.93002 D30 0.04688 0.00424 0.00000 0.00141 0.00158 0.04846 D31 1.95639 0.00192 0.00000 0.00021 0.00023 1.95662 D32 2.60970 -0.00500 0.00000 -0.01378 -0.01374 2.59596 D33 -1.71096 0.00352 0.00000 0.00214 0.00221 -1.70874 D34 0.19855 0.00121 0.00000 0.00093 0.00087 0.19942 D35 0.02717 -0.00128 0.00000 -0.00907 -0.00903 0.01814 D36 -1.59489 0.00383 0.00000 0.00607 0.00634 -1.58855 D37 2.42807 -0.01836 0.00000 -0.03500 -0.03518 2.39289 D38 -2.37331 0.01679 0.00000 0.01673 0.01685 -2.35646 D39 2.28781 0.02190 0.00000 0.03187 0.03222 2.32004 D40 0.02759 -0.00029 0.00000 -0.00920 -0.00930 0.01829 D41 1.61119 -0.00510 0.00000 -0.00567 -0.00566 1.60553 D42 -0.01087 0.00001 0.00000 0.00947 0.00971 -0.00116 D43 -2.27110 -0.02219 0.00000 -0.03160 -0.03182 -2.30291 Item Value Threshold Converged? Maximum Force 0.116006 0.000450 NO RMS Force 0.018979 0.000300 NO Maximum Displacement 0.151341 0.001800 NO RMS Displacement 0.035877 0.001200 NO Predicted change in Energy=-4.886041D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.551687 -1.921224 -1.780043 2 6 0 0.681540 -0.383804 -1.497070 3 1 0 1.221374 -2.140021 -2.607268 4 1 0 -0.480665 -2.195970 -1.979833 5 1 0 0.878868 0.103229 -2.458522 6 6 0 1.113726 0.273830 -0.408150 7 6 0 1.617373 -0.251204 0.967063 8 1 0 1.637764 1.222326 -0.589927 9 1 0 2.667769 0.001294 1.091046 10 1 0 0.989741 0.052389 1.802030 11 6 0 -0.586463 -2.540901 0.278274 12 6 0 -0.140215 -1.868842 1.411721 13 1 0 -1.666750 -2.646932 0.157908 14 1 0 -0.070979 -3.485543 0.070059 15 1 0 0.670349 -2.374034 1.950721 16 1 0 -0.905267 -1.513016 2.105371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.568629 0.000000 3 H 1.086579 2.146686 0.000000 4 H 1.086808 2.206292 1.814867 0.000000 5 H 2.160044 1.095686 2.274116 2.713630 0.000000 6 C 2.648819 1.343508 3.267168 3.333494 2.070818 7 C 3.386923 2.639189 4.062055 4.107076 3.522165 8 H 3.532399 2.077721 3.943149 4.254917 2.306501 9 H 4.051794 3.285080 4.511631 4.916391 3.976178 10 H 4.113185 3.342052 4.929729 4.638933 4.262297 11 C 2.432294 3.068020 3.428605 2.286748 4.077826 12 C 3.266317 3.367742 4.252027 3.424259 4.461655 13 H 3.033771 3.657207 4.030436 2.485981 4.570477 14 H 2.501537 3.555695 3.263233 2.456196 4.491683 15 H 3.760016 3.981005 4.597136 4.099487 5.061791 16 H 4.169628 4.095199 5.208139 4.163605 5.159894 6 7 8 9 10 6 C 0.000000 7 C 1.555807 0.000000 8 H 1.098773 2.143811 0.000000 9 H 2.176445 1.087409 2.318944 0.000000 10 H 2.224703 1.087778 2.740464 1.823152 0.000000 11 C 3.359246 3.251774 4.456774 4.208726 3.395793 12 C 3.078205 2.429730 4.089391 3.388955 2.262802 13 H 4.072139 4.144841 5.142978 5.164484 4.128731 14 H 3.970529 3.757140 5.051674 4.549856 4.079438 15 H 3.573799 2.524053 4.508279 3.220389 2.451866 16 H 3.686047 3.041648 4.605836 4.011056 2.476603 11 12 13 14 15 11 C 0.000000 12 C 1.391223 0.000000 13 H 1.092131 2.123153 0.000000 14 H 1.096096 2.102040 1.804847 0.000000 15 H 2.098690 1.096702 2.958155 2.306926 0.000000 16 H 2.120488 1.092276 2.378705 2.954555 1.802175 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.497450 -1.685296 0.419893 2 6 0 1.384880 -0.641761 -0.344373 3 1 0 1.165492 -2.235661 1.076759 4 1 0 -0.041971 -2.323145 -0.275322 5 1 0 2.371163 -1.099085 -0.480854 6 6 0 1.357862 0.701471 -0.341210 7 6 0 0.424909 1.700800 0.401404 8 1 0 2.326748 1.206853 -0.455889 9 1 0 1.003920 2.272845 1.122493 10 1 0 -0.173182 2.313928 -0.269134 11 6 0 -1.673457 -0.728669 -0.116841 12 6 0 -1.711349 0.662019 -0.109403 13 1 0 -2.173591 -1.233848 -0.945942 14 1 0 -1.920465 -1.201316 0.840770 15 1 0 -1.985253 1.104651 0.855899 16 1 0 -2.254635 1.143388 -0.925608 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7719508 3.0905108 1.8670227 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2444776425 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\TS_OPT_HESSIAN\opt hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999507 0.004491 -0.002981 -0.030922 Ang= 3.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.340596372240 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 1.0162 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.040866373 0.124058595 0.023879495 2 6 0.016434440 -0.098850856 -0.006666080 3 1 0.014965055 -0.017403833 0.006710740 4 1 -0.005154367 -0.010920986 0.005781258 5 1 -0.005778100 0.008966216 -0.008154879 6 6 0.048596899 -0.048932460 0.072922737 7 6 -0.079647752 0.052785505 -0.078976936 8 1 -0.004059938 0.011644533 -0.001811114 9 1 0.010249817 -0.017567304 0.001366195 10 1 -0.003562243 -0.007147061 0.006633705 11 6 0.023807290 -0.010470977 0.033725707 12 6 0.005069839 -0.039346577 -0.016297291 13 1 -0.004498856 0.016070330 -0.021237114 14 1 0.008249887 0.000648241 -0.014629024 15 1 0.013993558 0.009488711 -0.000047107 16 1 0.002200844 0.026977923 -0.003200291 ------------------------------------------------------------------- Cartesian Forces: Max 0.124058595 RMS 0.035491254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090522218 RMS 0.016451737 Search for a saddle point. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09917 -0.02551 -0.01195 -0.00277 -0.00048 Eigenvalues --- 0.00326 0.00389 0.00526 0.00860 0.01122 Eigenvalues --- 0.01412 0.01658 0.02101 0.02295 0.02639 Eigenvalues --- 0.02830 0.02948 0.03027 0.04556 0.04760 Eigenvalues --- 0.04929 0.05351 0.05681 0.06168 0.06697 Eigenvalues --- 0.07265 0.07887 0.08413 0.10948 0.14041 Eigenvalues --- 0.30783 0.37117 0.37159 0.38484 0.38586 Eigenvalues --- 0.38624 0.39274 0.40629 0.40710 0.41902 Eigenvalues --- 0.43282 0.61343 Eigenvectors required to have negative eigenvalues: R4 R11 R12 R1 D41 1 -0.61118 -0.54621 0.16797 0.15102 0.13810 D36 D43 A6 A21 D39 1 -0.13401 0.13199 0.12677 0.12327 -0.12055 RFO step: Lambda0=2.276726184D-05 Lambda=-1.26303834D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.283 Iteration 1 RMS(Cart)= 0.03889207 RMS(Int)= 0.00144156 Iteration 2 RMS(Cart)= 0.00144020 RMS(Int)= 0.00058204 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00058204 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96428 -0.09052 0.00000 -0.11543 -0.11524 2.84904 R2 2.05334 0.00762 0.00000 0.00995 0.00995 2.06329 R3 2.05377 0.00659 0.00000 0.00662 0.00662 2.06039 R4 4.59637 -0.02613 0.00000 0.05263 0.05186 4.64823 R5 2.07055 0.01010 0.00000 0.01414 0.01414 2.08468 R6 2.53886 -0.00064 0.00000 0.01557 0.01596 2.55482 R7 2.94005 -0.09007 0.00000 -0.16376 -0.16341 2.77664 R8 2.07638 0.00842 0.00000 0.01086 0.01086 2.08724 R9 2.05490 0.00598 0.00000 0.00842 0.00842 2.06333 R10 2.05560 0.00515 0.00000 0.00641 0.00641 2.06201 R11 4.59153 -0.02635 0.00000 -0.13454 -0.13408 4.45745 R12 2.62903 -0.02331 0.00000 -0.01613 -0.01649 2.61254 R13 2.06383 0.00523 0.00000 0.00279 0.00279 2.06662 R14 2.07132 0.00610 0.00000 0.00145 0.00145 2.07277 R15 2.07247 0.00595 0.00000 0.00523 0.00523 2.07769 R16 2.06410 0.00521 0.00000 0.00281 0.00281 2.06692 A1 1.85842 0.00685 0.00000 -0.00275 -0.00246 1.85596 A2 1.93860 0.01174 0.00000 0.01544 0.01514 1.95374 A3 1.70700 0.01398 0.00000 -0.01661 -0.01741 1.68958 A4 1.97641 0.00268 0.00000 -0.00904 -0.00882 1.96760 A5 2.64952 -0.02561 0.00000 0.02594 0.02629 2.67581 A6 1.20967 -0.00451 0.00000 -0.00851 -0.00794 1.20173 A7 1.86740 0.00292 0.00000 0.02571 0.02566 1.89306 A8 2.28180 0.00226 0.00000 0.01539 0.01536 2.29716 A9 2.02161 -0.00221 0.00000 -0.03813 -0.03814 1.98347 A10 2.28547 0.00207 0.00000 0.00872 0.00896 2.29443 A11 2.02849 -0.00263 0.00000 -0.01295 -0.01337 2.01512 A12 1.85788 0.00355 0.00000 0.01045 0.01045 1.86832 A13 1.91253 0.00285 0.00000 0.04342 0.04070 1.95324 A14 1.97961 0.01034 0.00000 0.04404 0.04345 2.02307 A15 1.72366 0.01421 0.00000 0.04764 0.04796 1.77162 A16 1.98780 0.00194 0.00000 -0.00721 -0.00883 1.97897 A17 2.55435 -0.02189 0.00000 -0.12128 -0.12080 2.43356 A18 1.18960 -0.00446 0.00000 0.00355 0.00229 1.19188 A19 2.00015 -0.00752 0.00000 -0.01228 -0.01308 1.98707 A20 1.97613 -0.01280 0.00000 -0.01922 -0.01892 1.95721 A21 1.40884 -0.00352 0.00000 -0.02142 -0.02060 1.38824 A22 2.04201 0.01110 0.00000 0.01709 0.01691 2.05892 A23 2.00450 0.00803 0.00000 0.02020 0.01976 2.02426 A24 1.93969 -0.00033 0.00000 0.00395 0.00314 1.94283 A25 1.98727 -0.00780 0.00000 -0.00312 -0.00319 1.98408 A26 1.43235 -0.00401 0.00000 0.02230 0.02203 1.45438 A27 1.98886 -0.01252 0.00000 -0.02022 -0.01996 1.96891 A28 1.99869 0.00861 0.00000 0.00353 0.00389 2.00258 A29 2.03766 0.01106 0.00000 0.00439 0.00382 2.04148 A30 1.93438 -0.00001 0.00000 -0.00259 -0.00240 1.93198 D1 0.56924 0.01323 0.00000 -0.02892 -0.02881 0.54042 D2 -2.04569 0.00742 0.00000 -0.02441 -0.02431 -2.07000 D3 -1.58989 -0.00180 0.00000 -0.02540 -0.02557 -1.61546 D4 2.07836 -0.00761 0.00000 -0.02089 -0.02106 2.05730 D5 -2.82504 -0.00213 0.00000 -0.01045 -0.01047 -2.83551 D6 0.84321 -0.00794 0.00000 -0.00594 -0.00597 0.83725 D7 -0.67459 0.00985 0.00000 0.00696 0.00725 -0.66734 D8 1.72893 0.00412 0.00000 -0.00211 -0.00209 1.72685 D9 -2.64983 0.00266 0.00000 -0.00586 -0.00579 -2.65562 D10 1.93481 0.00414 0.00000 0.02010 0.02030 1.95511 D11 -1.94486 -0.00160 0.00000 0.01103 0.01097 -1.93389 D12 -0.04043 -0.00305 0.00000 0.00728 0.00726 -0.03317 D13 -2.58825 0.00227 0.00000 -0.01530 -0.01527 -2.60352 D14 -0.18473 -0.00346 0.00000 -0.02437 -0.02460 -0.20933 D15 1.71969 -0.00492 0.00000 -0.02812 -0.02831 1.69139 D16 -0.01964 -0.00008 0.00000 -0.04362 -0.04394 -0.06358 D17 2.55829 0.00774 0.00000 -0.02705 -0.02770 2.53059 D18 -2.59784 -0.00763 0.00000 -0.05534 -0.05522 -2.65305 D19 -0.01991 0.00020 0.00000 -0.03877 -0.03897 -0.05888 D20 2.00160 -0.00643 0.00000 -0.05111 -0.05314 1.94846 D21 -2.03875 0.00685 0.00000 0.01066 0.01051 -2.02824 D22 -0.81858 0.00780 0.00000 0.03407 0.03457 -0.78401 D23 -0.61669 -0.01222 0.00000 -0.06078 -0.06258 -0.67927 D24 1.62615 0.00106 0.00000 0.00099 0.00107 1.62722 D25 2.84632 0.00201 0.00000 0.02440 0.02513 2.87145 D26 0.64447 -0.00954 0.00000 -0.04291 -0.04305 0.60142 D27 2.62295 -0.00211 0.00000 -0.02977 -0.02961 2.59334 D28 -1.75208 -0.00392 0.00000 -0.02336 -0.02346 -1.77554 D29 -1.93002 -0.00393 0.00000 -0.00585 -0.00668 -1.93671 D30 0.04846 0.00350 0.00000 0.00729 0.00676 0.05522 D31 1.95662 0.00170 0.00000 0.01370 0.01290 1.96952 D32 2.59596 -0.00368 0.00000 -0.01307 -0.01335 2.58261 D33 -1.70874 0.00375 0.00000 0.00007 0.00009 -1.70865 D34 0.19942 0.00194 0.00000 0.00648 0.00624 0.20565 D35 0.01814 -0.00043 0.00000 0.02518 0.02466 0.04280 D36 -1.58855 0.00407 0.00000 -0.00152 -0.00191 -1.59045 D37 2.39289 -0.01704 0.00000 -0.00603 -0.00654 2.38635 D38 -2.35646 0.01640 0.00000 0.05114 0.05125 -2.30521 D39 2.32004 0.02090 0.00000 0.02444 0.02469 2.34472 D40 0.01829 -0.00021 0.00000 0.01993 0.02006 0.03834 D41 1.60553 -0.00445 0.00000 0.00318 0.00272 1.60825 D42 -0.00116 0.00005 0.00000 -0.02352 -0.02385 -0.02501 D43 -2.30291 -0.02106 0.00000 -0.02803 -0.02848 -2.33139 Item Value Threshold Converged? Maximum Force 0.090522 0.000450 NO RMS Force 0.016452 0.000300 NO Maximum Displacement 0.156577 0.001800 NO RMS Displacement 0.039653 0.001200 NO Predicted change in Energy=-3.636625D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.564574 -1.899097 -1.787177 2 6 0 0.683224 -0.426127 -1.488384 3 1 0 1.220917 -2.093819 -2.637721 4 1 0 -0.467889 -2.194755 -1.975298 5 1 0 0.886343 0.106689 -2.432750 6 6 0 1.110720 0.235611 -0.389693 7 6 0 1.546136 -0.246343 0.928291 8 1 0 1.650759 1.179311 -0.583997 9 1 0 2.613274 -0.081563 1.090260 10 1 0 0.927756 0.056290 1.774857 11 6 0 -0.572440 -2.529445 0.300923 12 6 0 -0.113247 -1.850717 1.414368 13 1 0 -1.653759 -2.625505 0.168622 14 1 0 -0.056791 -3.468056 0.063795 15 1 0 0.707015 -2.348761 1.950979 16 1 0 -0.866741 -1.482136 2.116307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507645 0.000000 3 H 1.091846 2.095539 0.000000 4 H 1.090313 2.165685 1.816881 0.000000 5 H 2.131543 1.103167 2.235215 2.709215 0.000000 6 C 2.609256 1.351951 3.239138 3.303457 2.059381 7 C 3.326985 2.572403 4.029315 4.035274 3.443335 8 H 3.479086 2.081219 3.887921 4.220037 2.269965 9 H 3.972435 3.239324 4.459335 4.832886 3.928018 10 H 4.079648 3.307758 4.917292 4.591154 4.208112 11 C 2.459736 3.033522 3.470091 2.303070 4.068196 12 C 3.272870 3.330134 4.272999 3.425489 4.430681 13 H 3.045295 3.611706 4.052409 2.487615 4.547982 14 H 2.504761 3.494311 3.289264 2.438893 4.461058 15 H 3.767798 3.940343 4.624420 4.101191 5.027770 16 H 4.178481 4.063415 5.228122 4.172307 5.127532 6 7 8 9 10 6 C 0.000000 7 C 1.469335 0.000000 8 H 1.104521 2.080973 0.000000 9 H 2.132728 1.091865 2.306377 0.000000 10 H 2.179657 1.091171 2.710738 1.824457 0.000000 11 C 3.309911 3.177186 4.413680 4.094381 3.333032 12 C 3.017531 2.358779 4.035623 3.266323 2.202343 13 H 4.017467 4.059167 5.095380 5.052586 4.054163 14 H 3.909716 3.700833 4.993334 4.432968 4.039564 15 H 3.510086 2.483985 4.445678 3.084615 2.421574 16 H 3.625057 2.959821 4.551126 3.889071 2.388214 11 12 13 14 15 11 C 0.000000 12 C 1.382495 0.000000 13 H 1.093609 2.127289 0.000000 14 H 1.096865 2.107848 1.808642 0.000000 15 H 2.095790 1.099467 2.970965 2.323291 0.000000 16 H 2.116386 1.093765 2.391687 2.968619 1.804183 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689447 -1.618939 0.396231 2 6 0 1.412958 -0.513104 -0.329478 3 1 0 1.435140 -2.116583 1.019465 4 1 0 0.192944 -2.302084 -0.293393 5 1 0 2.457248 -0.828175 -0.494300 6 6 0 1.247141 0.828570 -0.315732 7 6 0 0.257272 1.679642 0.358644 8 1 0 2.173543 1.422446 -0.410907 9 1 0 0.708860 2.281274 1.150020 10 1 0 -0.405177 2.249942 -0.294481 11 6 0 -1.593203 -0.859052 -0.116002 12 6 0 -1.745162 0.514723 -0.085268 13 1 0 -2.030255 -1.404709 -0.956969 14 1 0 -1.765779 -1.382917 0.832099 15 1 0 -2.048080 0.922437 0.889842 16 1 0 -2.329169 0.967329 -0.891745 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8955271 3.1766801 1.9134789 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2626241084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\TS_OPT_HESSIAN\opt hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998829 -0.003452 -0.001913 -0.048221 Ang= -5.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.308545241132 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 1.0146 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.040509560 0.106858567 0.012897717 2 6 0.014365230 -0.075359798 -0.010980940 3 1 0.012106124 -0.017772298 0.004549137 4 1 -0.002659947 -0.014545267 0.009692561 5 1 -0.002159056 0.006711214 -0.006274510 6 6 0.034076570 -0.033077369 0.044456462 7 6 -0.057030093 0.041375712 -0.041558626 8 1 -0.001350973 0.009410402 -0.005377221 9 1 0.007780773 -0.013391773 0.002774820 10 1 -0.003735925 -0.008456495 0.006716868 11 6 0.017774061 -0.013374228 0.033495230 12 6 0.001267069 -0.042085280 -0.011272170 13 1 -0.003101645 0.015888667 -0.019810666 14 1 0.007925342 0.002334812 -0.014362256 15 1 0.012842257 0.009688528 -0.001044642 16 1 0.002409774 0.025794606 -0.003901766 ------------------------------------------------------------------- Cartesian Forces: Max 0.106858567 RMS 0.027737421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068615049 RMS 0.012216220 Search for a saddle point. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09916 -0.02777 -0.00786 -0.00585 -0.00088 Eigenvalues --- 0.00318 0.00353 0.00432 0.00915 0.01131 Eigenvalues --- 0.01409 0.01627 0.02042 0.02427 0.02656 Eigenvalues --- 0.02711 0.02969 0.03522 0.04651 0.04728 Eigenvalues --- 0.04864 0.05405 0.05952 0.06125 0.06965 Eigenvalues --- 0.07858 0.08356 0.08502 0.11553 0.22390 Eigenvalues --- 0.30819 0.37118 0.37181 0.38484 0.38593 Eigenvalues --- 0.38624 0.39279 0.40632 0.40772 0.41902 Eigenvalues --- 0.43278 0.61624 Eigenvectors required to have negative eigenvalues: R4 R11 R12 R1 D41 1 -0.61367 -0.54109 0.16828 0.15544 0.14022 D43 D36 A6 R7 D39 1 0.13522 -0.13411 0.12409 0.12356 -0.12274 RFO step: Lambda0=7.632387817D-05 Lambda=-8.92723154D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.344 Iteration 1 RMS(Cart)= 0.04086534 RMS(Int)= 0.00156627 Iteration 2 RMS(Cart)= 0.00146645 RMS(Int)= 0.00103037 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00103037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84904 -0.06862 0.00000 -0.13797 -0.13820 2.71083 R2 2.06329 0.00690 0.00000 0.01045 0.01045 2.07374 R3 2.06039 0.00479 0.00000 0.00283 0.00283 2.06322 R4 4.64823 -0.01924 0.00000 0.06042 0.06039 4.70862 R5 2.08468 0.00822 0.00000 0.01094 0.01094 2.09562 R6 2.55482 0.00415 0.00000 0.01482 0.01494 2.56976 R7 2.77664 -0.04788 0.00000 -0.00164 -0.00128 2.77536 R8 2.08724 0.00833 0.00000 0.00978 0.00978 2.09702 R9 2.06333 0.00600 0.00000 0.00708 0.00708 2.07041 R10 2.06201 0.00498 0.00000 0.00717 0.00717 2.06919 R11 4.45745 -0.01814 0.00000 -0.17195 -0.17201 4.28543 R12 2.61254 -0.01807 0.00000 -0.02546 -0.02558 2.58695 R13 2.06662 0.00407 0.00000 0.00157 0.00157 2.06819 R14 2.07277 0.00483 0.00000 0.00186 0.00186 2.07463 R15 2.07769 0.00468 0.00000 0.00340 0.00340 2.08109 R16 2.06692 0.00453 0.00000 0.00323 0.00323 2.07015 A1 1.85596 0.00851 0.00000 0.06236 0.06008 1.91605 A2 1.95374 0.01246 0.00000 0.06893 0.06720 2.02094 A3 1.68958 0.01268 0.00000 0.01401 0.01368 1.70327 A4 1.96760 0.00223 0.00000 0.01378 0.00697 1.97457 A5 2.67581 -0.02562 0.00000 -0.09355 -0.09203 2.58378 A6 1.20173 -0.00561 0.00000 -0.04583 -0.04679 1.15494 A7 1.89306 0.00226 0.00000 -0.00036 0.00004 1.89309 A8 2.29716 0.00076 0.00000 0.00091 0.00012 2.29728 A9 1.98347 -0.00039 0.00000 0.00731 0.00747 1.99094 A10 2.29443 0.00156 0.00000 0.00611 0.00597 2.30041 A11 2.01512 -0.00414 0.00000 -0.03000 -0.03012 1.98500 A12 1.86832 0.00536 0.00000 0.03581 0.03568 1.90400 A13 1.95324 0.00232 0.00000 -0.01568 -0.01585 1.93739 A14 2.02307 0.00984 0.00000 0.01645 0.01516 2.03823 A15 1.77162 0.01044 0.00000 0.04659 0.04655 1.81817 A16 1.97897 0.00016 0.00000 -0.00474 -0.00386 1.97511 A17 2.43356 -0.01798 0.00000 -0.04971 -0.05000 2.38356 A18 1.19188 -0.00348 0.00000 0.02544 0.02550 1.21738 A19 1.98707 -0.00300 0.00000 -0.00162 -0.00221 1.98486 A20 1.95721 -0.01421 0.00000 -0.04277 -0.04197 1.91523 A21 1.38824 -0.00406 0.00000 -0.02049 -0.02038 1.36786 A22 2.05892 0.00912 0.00000 0.01973 0.01882 2.07775 A23 2.02426 0.00651 0.00000 0.01940 0.01918 2.04344 A24 1.94283 -0.00008 0.00000 0.00945 0.00825 1.95108 A25 1.98408 -0.00544 0.00000 0.00222 0.00168 1.98577 A26 1.45438 -0.00545 0.00000 -0.01591 -0.01532 1.43905 A27 1.96891 -0.01213 0.00000 -0.05601 -0.05579 1.91312 A28 2.00258 0.00861 0.00000 0.02898 0.02836 2.03094 A29 2.04148 0.00928 0.00000 0.02146 0.02067 2.06214 A30 1.93198 0.00042 0.00000 0.00719 0.00566 1.93764 D1 0.54042 0.01084 0.00000 0.02240 0.02449 0.56491 D2 -2.07000 0.00496 0.00000 0.00261 0.00478 -2.06522 D3 -1.61546 -0.00540 0.00000 -0.07961 -0.08170 -1.69716 D4 2.05730 -0.01128 0.00000 -0.09940 -0.10141 1.95589 D5 -2.83551 -0.00399 0.00000 -0.03419 -0.03372 -2.86923 D6 0.83725 -0.00987 0.00000 -0.05398 -0.05343 0.78382 D7 -0.66734 0.00831 0.00000 0.03064 0.03082 -0.63652 D8 1.72685 0.00359 0.00000 0.01256 0.01278 1.73963 D9 -2.65562 0.00281 0.00000 0.01765 0.01788 -2.63774 D10 1.95511 0.00337 0.00000 0.01200 0.01166 1.96677 D11 -1.93389 -0.00135 0.00000 -0.00608 -0.00638 -1.94026 D12 -0.03317 -0.00213 0.00000 -0.00100 -0.00127 -0.03444 D13 -2.60352 -0.00049 0.00000 -0.03904 -0.03834 -2.64186 D14 -0.20933 -0.00521 0.00000 -0.05712 -0.05638 -0.26571 D15 1.69139 -0.00599 0.00000 -0.05204 -0.05127 1.64011 D16 -0.06358 -0.00055 0.00000 -0.01830 -0.01773 -0.08131 D17 2.53059 0.00743 0.00000 0.01902 0.01905 2.54964 D18 -2.65305 -0.00728 0.00000 -0.03700 -0.03645 -2.68950 D19 -0.05888 0.00069 0.00000 0.00031 0.00033 -0.05855 D20 1.94846 -0.00350 0.00000 -0.00464 -0.00441 1.94405 D21 -2.02824 0.00877 0.00000 -0.01150 -0.01150 -2.03975 D22 -0.78401 0.01002 0.00000 0.03833 0.03918 -0.74483 D23 -0.67927 -0.00885 0.00000 -0.02494 -0.02506 -0.70434 D24 1.62722 0.00342 0.00000 -0.03179 -0.03216 1.59505 D25 2.87145 0.00467 0.00000 0.01803 0.01852 2.88997 D26 0.60142 -0.00975 0.00000 -0.03758 -0.03742 0.56400 D27 2.59334 -0.00304 0.00000 -0.01253 -0.01282 2.58053 D28 -1.77554 -0.00511 0.00000 -0.01264 -0.01274 -1.78827 D29 -1.93671 -0.00337 0.00000 -0.00495 -0.00492 -1.94163 D30 0.05522 0.00334 0.00000 0.02010 0.01968 0.07490 D31 1.96952 0.00127 0.00000 0.01999 0.01977 1.98929 D32 2.58261 -0.00293 0.00000 -0.03473 -0.03391 2.54870 D33 -1.70865 0.00378 0.00000 -0.00967 -0.00930 -1.71795 D34 0.20565 0.00171 0.00000 -0.00978 -0.00922 0.19643 D35 0.04280 -0.00176 0.00000 -0.01013 -0.00956 0.03325 D36 -1.59045 0.00340 0.00000 -0.00575 -0.00527 -1.59572 D37 2.38635 -0.01679 0.00000 -0.07215 -0.07238 2.31397 D38 -2.30521 0.01422 0.00000 0.03804 0.03887 -2.26634 D39 2.34472 0.01938 0.00000 0.04242 0.04316 2.38788 D40 0.03834 -0.00081 0.00000 -0.02398 -0.02396 0.01439 D41 1.60825 -0.00521 0.00000 -0.02689 -0.02676 1.58148 D42 -0.02501 -0.00006 0.00000 -0.02252 -0.02247 -0.04748 D43 -2.33139 -0.02025 0.00000 -0.08891 -0.08959 -2.42098 Item Value Threshold Converged? Maximum Force 0.068615 0.000450 NO RMS Force 0.012216 0.000300 NO Maximum Displacement 0.134517 0.001800 NO RMS Displacement 0.041030 0.001200 NO Predicted change in Energy=-2.995370D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.549748 -1.834622 -1.809670 2 6 0 0.687376 -0.438410 -1.510551 3 1 0 1.208721 -2.102109 -2.645399 4 1 0 -0.473082 -2.194432 -1.937752 5 1 0 0.905540 0.102984 -2.453461 6 6 0 1.106070 0.208315 -0.389990 7 6 0 1.482382 -0.283960 0.941556 8 1 0 1.654104 1.150832 -0.596750 9 1 0 2.555376 -0.152746 1.119971 10 1 0 0.862583 0.044491 1.782342 11 6 0 -0.550005 -2.520280 0.318466 12 6 0 -0.086965 -1.849940 1.418594 13 1 0 -1.630117 -2.607360 0.164933 14 1 0 -0.022659 -3.440630 0.035390 15 1 0 0.751836 -2.316597 1.958440 16 1 0 -0.821055 -1.433959 2.117262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434511 0.000000 3 H 1.097377 2.080283 0.000000 4 H 1.091810 2.147737 1.826951 0.000000 5 H 2.072528 1.108956 2.234099 2.728493 0.000000 6 C 2.549231 1.359858 3.230397 3.265346 2.075865 7 C 3.292963 2.582386 4.030732 3.970410 3.465344 8 H 3.406422 2.072507 3.870007 4.184973 2.259581 9 H 3.928619 3.238931 4.448764 4.763371 3.944207 10 H 4.065893 3.332722 4.932808 4.542672 4.236424 11 C 2.491696 3.034896 3.471668 2.280924 4.084569 12 C 3.290491 3.342441 4.272989 3.396000 4.448796 13 H 3.041051 3.589201 4.026443 2.435266 4.542192 14 H 2.512202 3.450711 3.239531 2.376800 4.428672 15 H 3.804182 3.945332 4.631424 4.086033 5.034170 16 H 4.178568 4.053087 5.220092 4.140356 5.121995 6 7 8 9 10 6 C 0.000000 7 C 1.468660 0.000000 8 H 1.109698 2.110570 0.000000 9 H 2.123873 1.095612 2.336394 0.000000 10 H 2.192066 1.094967 2.740543 1.828438 0.000000 11 C 3.269515 3.085444 4.378674 3.986354 3.273589 12 C 2.988432 2.267754 4.012178 3.154617 2.150075 13 H 3.965185 3.960932 5.048790 4.945258 3.982697 14 H 3.843148 3.612596 4.928759 4.316569 3.997695 15 H 3.466380 2.387334 4.400699 2.939054 2.370234 16 H 3.563312 2.830301 4.491484 3.746516 2.265529 11 12 13 14 15 11 C 0.000000 12 C 1.368957 0.000000 13 H 1.094440 2.127597 0.000000 14 H 1.097848 2.108954 1.815226 0.000000 15 H 2.103757 1.101268 2.995816 2.358266 0.000000 16 H 2.118780 1.095475 2.417239 2.999727 1.810596 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.958706 -1.478531 0.355535 2 6 0 1.487572 -0.321357 -0.307091 3 1 0 1.716628 -1.900429 1.027691 4 1 0 0.495226 -2.226030 -0.291366 5 1 0 2.576365 -0.469286 -0.456855 6 6 0 1.101628 0.982514 -0.293627 7 6 0 -0.043213 1.658210 0.330661 8 1 0 1.945162 1.698832 -0.375894 9 1 0 0.283549 2.309453 1.148876 10 1 0 -0.759505 2.139613 -0.343230 11 6 0 -1.451588 -1.051464 -0.109915 12 6 0 -1.793178 0.273693 -0.073622 13 1 0 -1.777875 -1.661268 -0.958133 14 1 0 -1.503869 -1.607138 0.835476 15 1 0 -2.138222 0.663378 0.896883 16 1 0 -2.397023 0.674481 -0.895088 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0229540 3.2051007 1.9398763 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.9212243098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\TS_OPT_HESSIAN\opt hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997283 -0.000668 0.001547 -0.073650 Ang= -8.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.282966700229 A.U. after 17 cycles NFock= 16 Conv=0.26D-08 -V/T= 1.0134 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.040941872 0.057784021 0.000363802 2 6 0.017226683 -0.036636156 -0.003410015 3 1 0.007518987 -0.013891875 0.004448473 4 1 -0.000545638 -0.014083529 0.011112690 5 1 0.001606760 0.008317247 -0.003272662 6 6 0.027687632 -0.026811520 0.045195607 7 6 -0.047744243 0.046623968 -0.046394311 8 1 0.000037642 0.004413043 -0.002137642 9 1 0.005004553 -0.012060072 0.003756076 10 1 -0.002474575 -0.006069724 0.003719817 11 6 0.011763115 -0.019113704 0.021865859 12 6 0.004110530 -0.034868463 0.000290365 13 1 -0.002080498 0.014938816 -0.017188408 14 1 0.006581552 0.003124268 -0.012248066 15 1 0.009929988 0.006523554 -0.001407702 16 1 0.002319386 0.021810125 -0.004693883 ------------------------------------------------------------------- Cartesian Forces: Max 0.057784021 RMS 0.021078247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050732439 RMS 0.009226769 Search for a saddle point. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09954 -0.03136 -0.00763 -0.00565 -0.00106 Eigenvalues --- 0.00279 0.00377 0.00441 0.00958 0.01119 Eigenvalues --- 0.01444 0.01573 0.02038 0.02541 0.02650 Eigenvalues --- 0.02689 0.02971 0.03460 0.04670 0.04828 Eigenvalues --- 0.05130 0.05373 0.05921 0.06226 0.07798 Eigenvalues --- 0.08229 0.08460 0.08949 0.18682 0.22655 Eigenvalues --- 0.31409 0.37121 0.37183 0.38483 0.38600 Eigenvalues --- 0.38624 0.39334 0.40662 0.40779 0.41902 Eigenvalues --- 0.43349 0.61601 Eigenvectors required to have negative eigenvalues: R4 R11 R12 R1 D41 1 -0.58941 -0.57383 0.16551 0.15006 0.13949 D36 A17 R7 A18 D43 1 -0.13755 -0.12414 0.12317 0.12294 0.12208 RFO step: Lambda0=1.724922810D-04 Lambda=-6.87252824D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.403 Iteration 1 RMS(Cart)= 0.04338344 RMS(Int)= 0.00259195 Iteration 2 RMS(Cart)= 0.00212386 RMS(Int)= 0.00153026 Iteration 3 RMS(Cart)= 0.00000390 RMS(Int)= 0.00153026 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00153026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71083 -0.02482 0.00000 0.04413 0.04381 2.75465 R2 2.07374 0.00451 0.00000 0.00463 0.00463 2.07838 R3 2.06322 0.00385 0.00000 -0.00169 -0.00169 2.06153 R4 4.70862 -0.01714 0.00000 0.10036 0.09987 4.80849 R5 2.09562 0.00716 0.00000 0.00742 0.00742 2.10304 R6 2.56976 0.00387 0.00000 0.01046 0.01049 2.58025 R7 2.77536 -0.05073 0.00000 -0.12607 -0.12571 2.64966 R8 2.09702 0.00417 0.00000 0.00878 0.00878 2.10581 R9 2.07041 0.00407 0.00000 0.00918 0.00918 2.07959 R10 2.06919 0.00244 0.00000 0.00662 0.00662 2.07580 R11 4.28543 -0.00888 0.00000 -0.10454 -0.10403 4.18140 R12 2.58695 -0.00575 0.00000 -0.01654 -0.01652 2.57043 R13 2.06819 0.00328 0.00000 0.00109 0.00109 2.06928 R14 2.07463 0.00370 0.00000 -0.00035 -0.00035 2.07429 R15 2.08109 0.00411 0.00000 0.00289 0.00289 2.08399 R16 2.07015 0.00373 0.00000 0.00284 0.00284 2.07298 A1 1.91605 0.00665 0.00000 0.05809 0.05356 1.96961 A2 2.02094 0.01201 0.00000 0.08461 0.07964 2.10058 A3 1.70327 0.00807 0.00000 0.00153 0.00078 1.70404 A4 1.97457 -0.00022 0.00000 0.01670 0.00795 1.98252 A5 2.58378 -0.01943 0.00000 -0.08728 -0.08484 2.49894 A6 1.15494 -0.00514 0.00000 -0.06595 -0.06432 1.09062 A7 1.89309 0.00527 0.00000 0.00811 0.00861 1.90170 A8 2.29728 0.00059 0.00000 -0.01116 -0.01237 2.28492 A9 1.99094 -0.00364 0.00000 0.01290 0.01338 2.00432 A10 2.30041 0.00184 0.00000 0.01640 0.01579 2.31620 A11 1.98500 -0.00112 0.00000 -0.02825 -0.02842 1.95658 A12 1.90400 0.00135 0.00000 0.02733 0.02732 1.93132 A13 1.93739 0.00226 0.00000 -0.00803 -0.00820 1.92919 A14 2.03823 0.00759 0.00000 0.00874 0.00644 2.04467 A15 1.81817 0.01121 0.00000 0.07128 0.07217 1.89035 A16 1.97511 -0.00035 0.00000 -0.01591 -0.01463 1.96048 A17 2.38356 -0.01825 0.00000 -0.07982 -0.08021 2.30335 A18 1.21738 -0.00191 0.00000 0.03543 0.03522 1.25260 A19 1.98486 -0.00335 0.00000 -0.01204 -0.01302 1.97184 A20 1.91523 -0.01083 0.00000 -0.04039 -0.03978 1.87546 A21 1.36786 -0.00396 0.00000 -0.03114 -0.03014 1.33772 A22 2.07775 0.00632 0.00000 0.01548 0.01419 2.09193 A23 2.04344 0.00630 0.00000 0.02866 0.02759 2.07103 A24 1.95108 -0.00027 0.00000 0.01512 0.01325 1.96433 A25 1.98577 -0.00275 0.00000 0.00557 0.00519 1.99096 A26 1.43905 -0.00252 0.00000 -0.00852 -0.00840 1.43065 A27 1.91312 -0.01178 0.00000 -0.07633 -0.07595 1.83717 A28 2.03094 0.00597 0.00000 0.02972 0.02908 2.06002 A29 2.06214 0.00639 0.00000 0.01908 0.01721 2.07936 A30 1.93764 0.00022 0.00000 0.01336 0.01172 1.94935 D1 0.56491 0.00816 0.00000 0.03902 0.04203 0.60694 D2 -2.06522 0.00370 0.00000 0.01081 0.01371 -2.05151 D3 -1.69716 -0.00808 0.00000 -0.11156 -0.11482 -1.81198 D4 1.95589 -0.01254 0.00000 -0.13978 -0.14314 1.81275 D5 -2.86923 -0.00542 0.00000 -0.03393 -0.03374 -2.90297 D6 0.78382 -0.00989 0.00000 -0.06215 -0.06205 0.72177 D7 -0.63652 0.01026 0.00000 0.04543 0.04499 -0.59153 D8 1.73963 0.00533 0.00000 0.01566 0.01534 1.75497 D9 -2.63774 0.00483 0.00000 0.02593 0.02562 -2.61212 D10 1.96677 0.00334 0.00000 -0.00320 -0.00340 1.96337 D11 -1.94026 -0.00158 0.00000 -0.03297 -0.03306 -1.97332 D12 -0.03444 -0.00209 0.00000 -0.02269 -0.02277 -0.05722 D13 -2.64186 0.00024 0.00000 -0.05038 -0.04992 -2.69178 D14 -0.26571 -0.00468 0.00000 -0.08015 -0.07958 -0.34529 D15 1.64011 -0.00519 0.00000 -0.06987 -0.06930 1.57081 D16 -0.08131 0.00043 0.00000 -0.00716 -0.00664 -0.08795 D17 2.54964 0.00590 0.00000 0.03737 0.03724 2.58688 D18 -2.68950 -0.00627 0.00000 -0.03504 -0.03465 -2.72415 D19 -0.05855 -0.00079 0.00000 0.00949 0.00923 -0.04933 D20 1.94405 -0.00207 0.00000 -0.00702 -0.00669 1.93736 D21 -2.03975 0.00704 0.00000 -0.03028 -0.03031 -2.07006 D22 -0.74483 0.01087 0.00000 0.04298 0.04354 -0.70129 D23 -0.70434 -0.00680 0.00000 -0.03798 -0.03808 -0.74242 D24 1.59505 0.00231 0.00000 -0.06125 -0.06171 1.53335 D25 2.88997 0.00614 0.00000 0.01201 0.01215 2.90212 D26 0.56400 -0.00787 0.00000 -0.03257 -0.03296 0.53103 D27 2.58053 -0.00258 0.00000 -0.00330 -0.00433 2.57619 D28 -1.78827 -0.00302 0.00000 0.00907 0.00793 -1.78034 D29 -1.94163 -0.00310 0.00000 -0.01665 -0.01649 -1.95812 D30 0.07490 0.00219 0.00000 0.01261 0.01214 0.08704 D31 1.98929 0.00174 0.00000 0.02498 0.02441 2.01369 D32 2.54870 -0.00322 0.00000 -0.03998 -0.03854 2.51016 D33 -1.71795 0.00207 0.00000 -0.01072 -0.00991 -1.72786 D34 0.19643 0.00162 0.00000 0.00165 0.00236 0.19879 D35 0.03325 0.00088 0.00000 0.00751 0.00752 0.04077 D36 -1.59572 0.00255 0.00000 0.00096 0.00113 -1.59460 D37 2.31397 -0.01358 0.00000 -0.08408 -0.08471 2.22926 D38 -2.26634 0.01490 0.00000 0.06807 0.06870 -2.19764 D39 2.38788 0.01658 0.00000 0.06152 0.06230 2.45018 D40 0.01439 0.00044 0.00000 -0.02352 -0.02354 -0.00916 D41 1.58148 -0.00286 0.00000 -0.02369 -0.02408 1.55740 D42 -0.04748 -0.00119 0.00000 -0.03025 -0.03048 -0.07797 D43 -2.42098 -0.01732 0.00000 -0.11529 -0.11632 -2.53730 Item Value Threshold Converged? Maximum Force 0.050732 0.000450 NO RMS Force 0.009227 0.000300 NO Maximum Displacement 0.121774 0.001800 NO RMS Displacement 0.043370 0.001200 NO Predicted change in Energy=-2.510570D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.526292 -1.811373 -1.847677 2 6 0 0.706120 -0.403368 -1.515917 3 1 0 1.189440 -2.147239 -2.658265 4 1 0 -0.474421 -2.243135 -1.895111 5 1 0 0.942863 0.159902 -2.446072 6 6 0 1.117202 0.197836 -0.360970 7 6 0 1.417942 -0.299331 0.915107 8 1 0 1.673539 1.143556 -0.555564 9 1 0 2.496292 -0.215199 1.117895 10 1 0 0.806334 0.064612 1.751835 11 6 0 -0.544226 -2.540683 0.342485 12 6 0 -0.065142 -1.862033 1.419562 13 1 0 -1.624432 -2.604682 0.174807 14 1 0 -0.012333 -3.440792 0.008179 15 1 0 0.797183 -2.288166 1.958980 16 1 0 -0.772800 -1.378327 2.104107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457696 0.000000 3 H 1.099829 2.140010 0.000000 4 H 1.090915 2.218604 1.833039 0.000000 5 H 2.101792 1.112883 2.329962 2.843736 0.000000 6 C 2.568344 1.365408 3.283620 3.293204 2.092722 7 C 3.273268 2.535231 4.029388 3.905987 3.425511 8 H 3.423059 2.061832 3.935103 4.228213 2.252884 9 H 3.901703 3.190155 4.438471 4.692106 3.905855 10 H 4.068689 3.302613 4.948539 4.501804 4.201208 11 C 2.544546 3.095987 3.487821 2.258372 4.156999 12 C 3.320724 3.367430 4.275978 3.361518 4.477434 13 H 3.057024 3.624335 4.019133 2.395371 4.593793 14 H 2.527712 3.473469 3.198041 2.295740 4.461025 15 H 3.845953 3.954196 4.636020 4.058697 5.041701 16 H 4.182315 4.030176 5.207859 4.102519 5.100370 6 7 8 9 10 6 C 0.000000 7 C 1.402138 0.000000 8 H 1.114345 2.076085 0.000000 9 H 2.063862 1.100472 2.307293 0.000000 10 H 2.139704 1.098468 2.690772 1.826508 0.000000 11 C 3.279432 3.033423 4.393016 3.905622 3.255432 12 C 2.968381 2.212702 3.994709 3.060066 2.140523 13 H 3.956984 3.888281 5.045725 4.855863 3.939641 14 H 3.827758 3.568891 4.916932 4.234279 3.999801 15 H 3.415375 2.330338 4.343691 2.809197 2.361897 16 H 3.483245 2.716119 4.406622 3.607276 2.167910 11 12 13 14 15 11 C 0.000000 12 C 1.360213 0.000000 13 H 1.095015 2.128927 0.000000 14 H 1.097664 2.118317 1.823653 0.000000 15 H 2.115702 1.102799 3.024513 2.406135 0.000000 16 H 2.122882 1.096975 2.439554 3.037266 1.820361 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.008774 -1.485160 0.314438 2 6 0 1.522132 -0.267947 -0.301787 3 1 0 1.715126 -1.932922 1.028722 4 1 0 0.467884 -2.219980 -0.283535 5 1 0 2.621442 -0.369608 -0.442117 6 6 0 1.066226 1.018297 -0.256346 7 6 0 -0.077666 1.602535 0.305943 8 1 0 1.895785 1.759669 -0.319302 9 1 0 0.194174 2.234597 1.164803 10 1 0 -0.771825 2.106686 -0.380065 11 6 0 -1.464006 -1.062993 -0.111999 12 6 0 -1.795259 0.255029 -0.054818 13 1 0 -1.753942 -1.660716 -0.982471 14 1 0 -1.463062 -1.646416 0.817777 15 1 0 -2.122553 0.665533 0.914992 16 1 0 -2.344242 0.704590 -0.891398 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0929284 3.1895131 1.9385864 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1526480634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\TS_OPT_HESSIAN\opt hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 -0.006260 0.000817 -0.008246 Ang= -1.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.265467692342 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 1.0126 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027611705 0.075139113 0.007064685 2 6 0.006297754 -0.064292008 -0.018916042 3 1 0.003573218 -0.005427703 0.005104024 4 1 0.001752522 -0.006957574 0.011365539 5 1 0.002215258 0.003910942 0.000891345 6 6 0.009102460 -0.009943149 -0.008837808 7 6 -0.024576054 0.034793838 0.003374133 8 1 0.003462882 0.002739907 -0.002934780 9 1 0.004478337 -0.010104558 0.006955398 10 1 -0.003291037 -0.008155665 0.004988230 11 6 0.007714019 -0.019557075 0.015975206 12 6 0.003619298 -0.029479986 0.006483944 13 1 -0.001131777 0.013303153 -0.014664532 14 1 0.005415851 0.003397937 -0.009493537 15 1 0.007173378 0.004190945 -0.002241735 16 1 0.001805595 0.016441883 -0.005114070 ------------------------------------------------------------------- Cartesian Forces: Max 0.075139113 RMS 0.018351466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057555387 RMS 0.008436902 Search for a saddle point. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09980 -0.03536 -0.00943 -0.00205 -0.00109 Eigenvalues --- 0.00193 0.00350 0.00414 0.01096 0.01184 Eigenvalues --- 0.01388 0.01629 0.01989 0.02543 0.02648 Eigenvalues --- 0.02774 0.03200 0.03393 0.04635 0.04914 Eigenvalues --- 0.05126 0.05614 0.05992 0.06178 0.07736 Eigenvalues --- 0.08115 0.08482 0.09430 0.22297 0.30553 Eigenvalues --- 0.31716 0.37129 0.37182 0.38482 0.38602 Eigenvalues --- 0.38623 0.39548 0.40766 0.41114 0.41901 Eigenvalues --- 0.43336 0.61532 Eigenvectors required to have negative eigenvalues: R4 R11 R12 R1 D41 1 -0.60430 -0.56023 0.16264 0.15815 0.14556 D43 D36 D39 A18 A26 1 0.13931 -0.13597 -0.12798 0.11834 0.11666 RFO step: Lambda0=2.404359239D-05 Lambda=-6.82400143D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.472 Iteration 1 RMS(Cart)= 0.05618308 RMS(Int)= 0.00279395 Iteration 2 RMS(Cart)= 0.00292847 RMS(Int)= 0.00107718 Iteration 3 RMS(Cart)= 0.00000312 RMS(Int)= 0.00107717 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00107717 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75465 -0.05756 0.00000 -0.12592 -0.12607 2.62857 R2 2.07838 0.00005 0.00000 0.00024 0.00024 2.07862 R3 2.06153 0.00065 0.00000 -0.00118 -0.00118 2.06035 R4 4.80849 -0.01123 0.00000 0.04418 0.04442 4.85291 R5 2.10304 0.00171 0.00000 0.00894 0.00894 2.11198 R6 2.58025 0.00404 0.00000 0.01427 0.01426 2.59451 R7 2.64966 0.00710 0.00000 0.05606 0.05614 2.70580 R8 2.10581 0.00457 0.00000 0.00422 0.00422 2.11002 R9 2.07959 0.00490 0.00000 0.01077 0.01077 2.09036 R10 2.07580 0.00293 0.00000 0.00520 0.00520 2.08101 R11 4.18140 -0.00343 0.00000 -0.08583 -0.08606 4.09534 R12 2.57043 -0.00111 0.00000 0.00909 0.00908 2.57951 R13 2.06928 0.00258 0.00000 0.00119 0.00119 2.07047 R14 2.07429 0.00273 0.00000 -0.00123 -0.00123 2.07306 R15 2.08399 0.00289 0.00000 0.00354 0.00354 2.08753 R16 2.07298 0.00289 0.00000 0.00332 0.00332 2.07630 A1 1.96961 -0.00137 0.00000 -0.01894 -0.01919 1.95042 A2 2.10058 0.00803 0.00000 0.05700 0.05653 2.15711 A3 1.70404 0.01252 0.00000 0.03774 0.03652 1.74056 A4 1.98252 0.00097 0.00000 0.01052 0.00927 1.99179 A5 2.49894 -0.01430 0.00000 -0.02535 -0.02399 2.47495 A6 1.09062 -0.00631 0.00000 -0.05438 -0.05435 1.03627 A7 1.90170 0.00253 0.00000 0.03182 0.03302 1.93473 A8 2.28492 0.00269 0.00000 0.01671 0.01439 2.29931 A9 2.00432 -0.00338 0.00000 -0.03762 -0.03717 1.96716 A10 2.31620 -0.00019 0.00000 0.00317 0.00126 2.31746 A11 1.95658 -0.00028 0.00000 0.01503 0.01584 1.97242 A12 1.93132 0.00162 0.00000 -0.00698 -0.00653 1.92480 A13 1.92919 0.00603 0.00000 0.04945 0.04645 1.97564 A14 2.04467 0.00871 0.00000 0.04569 0.04292 2.08760 A15 1.89035 0.00246 0.00000 0.05676 0.05455 1.94489 A16 1.96048 -0.00164 0.00000 -0.01401 -0.01447 1.94601 A17 2.30335 -0.01446 0.00000 -0.16520 -0.16430 2.13905 A18 1.25260 -0.00119 0.00000 0.02893 0.02849 1.28109 A19 1.97184 0.00053 0.00000 0.00635 0.00563 1.97747 A20 1.87546 -0.01208 0.00000 -0.07507 -0.07424 1.80122 A21 1.33772 -0.00215 0.00000 -0.03137 -0.03089 1.30683 A22 2.09193 0.00431 0.00000 0.01256 0.00983 2.10176 A23 2.07103 0.00414 0.00000 0.03402 0.03338 2.10440 A24 1.96433 -0.00034 0.00000 0.01592 0.01285 1.97717 A25 1.99096 -0.00484 0.00000 -0.00487 -0.00641 1.98455 A26 1.43065 -0.00176 0.00000 0.01398 0.01472 1.44537 A27 1.83717 -0.00581 0.00000 -0.05339 -0.05344 1.78373 A28 2.06002 0.00557 0.00000 0.02075 0.02073 2.08074 A29 2.07936 0.00267 0.00000 0.00009 -0.00123 2.07813 A30 1.94935 0.00026 0.00000 0.01438 0.01418 1.96354 D1 0.60694 0.00380 0.00000 -0.03844 -0.03750 0.56944 D2 -2.05151 0.00023 0.00000 -0.05579 -0.05495 -2.10646 D3 -1.81198 -0.00647 0.00000 -0.10513 -0.10545 -1.91743 D4 1.81275 -0.01005 0.00000 -0.12248 -0.12290 1.68985 D5 -2.90297 -0.00525 0.00000 -0.05509 -0.05398 -2.95695 D6 0.72177 -0.00883 0.00000 -0.07244 -0.07143 0.65033 D7 -0.59153 0.00561 0.00000 0.06389 0.06479 -0.52674 D8 1.75497 0.00112 0.00000 0.01896 0.01971 1.77468 D9 -2.61212 0.00191 0.00000 0.03843 0.03965 -2.57247 D10 1.96337 0.00233 0.00000 0.05241 0.05246 2.01583 D11 -1.97332 -0.00216 0.00000 0.00748 0.00738 -1.96594 D12 -0.05722 -0.00138 0.00000 0.02695 0.02732 -0.02990 D13 -2.69178 0.00211 0.00000 0.01073 0.01083 -2.68095 D14 -0.34529 -0.00238 0.00000 -0.03420 -0.03425 -0.37954 D15 1.57081 -0.00160 0.00000 -0.01472 -0.01431 1.55650 D16 -0.08795 0.00026 0.00000 -0.04281 -0.04254 -0.13049 D17 2.58688 0.00390 0.00000 -0.01249 -0.01248 2.57440 D18 -2.72415 -0.00485 0.00000 -0.07679 -0.07568 -2.79983 D19 -0.04933 -0.00121 0.00000 -0.04648 -0.04561 -0.09494 D20 1.93736 -0.00280 0.00000 -0.02555 -0.02791 1.90945 D21 -2.07006 0.00887 0.00000 0.04549 0.04550 -2.02456 D22 -0.70129 0.01065 0.00000 0.11519 0.11727 -0.58402 D23 -0.74242 -0.00604 0.00000 -0.05984 -0.06174 -0.80416 D24 1.53335 0.00563 0.00000 0.01120 0.01166 1.54501 D25 2.90212 0.00741 0.00000 0.08090 0.08344 2.98556 D26 0.53103 -0.01113 0.00000 -0.08186 -0.08157 0.44946 D27 2.57619 -0.00611 0.00000 -0.05342 -0.05304 2.52316 D28 -1.78034 -0.00598 0.00000 -0.03255 -0.03267 -1.81301 D29 -1.95812 -0.00411 0.00000 -0.01407 -0.01538 -1.97350 D30 0.08704 0.00091 0.00000 0.01436 0.01316 0.10020 D31 2.01369 0.00104 0.00000 0.03523 0.03352 2.04721 D32 2.51016 -0.00256 0.00000 -0.03867 -0.03780 2.47237 D33 -1.72786 0.00246 0.00000 -0.01024 -0.00926 -1.73712 D34 0.19879 0.00259 0.00000 0.01064 0.01110 0.20990 D35 0.04077 -0.00247 0.00000 -0.00829 -0.00804 0.03274 D36 -1.59460 -0.00027 0.00000 -0.03276 -0.03263 -1.62722 D37 2.22926 -0.01342 0.00000 -0.09232 -0.09269 2.13656 D38 -2.19764 0.01107 0.00000 0.08669 0.08763 -2.11001 D39 2.45018 0.01327 0.00000 0.06222 0.06304 2.51322 D40 -0.00916 0.00012 0.00000 0.00266 0.00297 -0.00618 D41 1.55740 -0.00315 0.00000 -0.02937 -0.02946 1.52794 D42 -0.07797 -0.00094 0.00000 -0.05384 -0.05405 -0.13201 D43 -2.53730 -0.01410 0.00000 -0.11339 -0.11411 -2.65141 Item Value Threshold Converged? Maximum Force 0.057555 0.000450 NO RMS Force 0.008437 0.000300 NO Maximum Displacement 0.193516 0.001800 NO RMS Displacement 0.056680 0.001200 NO Predicted change in Energy=-2.865001D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.490674 -1.765077 -1.863239 2 6 0 0.712035 -0.426510 -1.556532 3 1 0 1.124524 -2.102551 -2.696456 4 1 0 -0.491773 -2.236784 -1.831354 5 1 0 0.975988 0.153593 -2.474609 6 6 0 1.127123 0.190217 -0.402255 7 6 0 1.349867 -0.286847 0.929277 8 1 0 1.735535 1.107096 -0.591756 9 1 0 2.419968 -0.317603 1.207764 10 1 0 0.728800 0.094407 1.754874 11 6 0 -0.506380 -2.561668 0.365259 12 6 0 -0.035436 -1.871699 1.444809 13 1 0 -1.581560 -2.601578 0.158306 14 1 0 0.043214 -3.425974 -0.027633 15 1 0 0.836368 -2.264939 1.997638 16 1 0 -0.749096 -1.352506 2.099287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390982 0.000000 3 H 1.099957 2.068499 0.000000 4 H 1.090288 2.191295 1.838161 0.000000 5 H 2.071376 1.117613 2.271886 2.877847 0.000000 6 C 2.522443 1.372955 3.243478 3.248613 2.078181 7 C 3.274374 2.570132 4.061219 3.849023 3.452567 8 H 3.378716 2.080935 3.886506 4.204645 2.243037 9 H 3.904922 3.251188 4.484099 4.625768 3.983337 10 H 4.074939 3.352170 4.979715 4.448065 4.237114 11 C 2.568050 3.120370 3.499248 2.220557 4.199394 12 C 3.351320 3.413990 4.306841 3.327879 4.526216 13 H 3.013392 3.596132 3.965045 2.297707 4.589582 14 H 2.515601 3.432438 3.169116 2.225712 4.435207 15 H 3.908419 4.003423 4.705732 4.052892 5.086235 16 H 4.172392 4.044426 5.203092 4.037091 5.115152 6 7 8 9 10 6 C 0.000000 7 C 1.431846 0.000000 8 H 1.116576 2.098895 0.000000 9 H 2.126379 1.106172 2.395097 0.000000 10 H 2.195688 1.101222 2.746949 1.824590 0.000000 11 C 3.290939 2.989745 4.404757 3.782744 3.242134 12 C 3.002447 2.167163 4.019596 2.915547 2.132081 13 H 3.930052 3.813875 5.031896 4.725477 3.892959 14 H 3.793684 3.532299 4.871438 4.103308 4.005052 15 H 3.445550 2.306062 4.345582 2.631313 2.374241 16 H 3.486818 2.628726 4.411887 3.450914 2.096748 11 12 13 14 15 11 C 0.000000 12 C 1.365018 0.000000 13 H 1.095644 2.139699 0.000000 14 H 1.097016 2.142439 1.831419 0.000000 15 H 2.134404 1.104672 3.056607 2.465526 0.000000 16 H 2.127871 1.098732 2.453688 3.074218 1.832093 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.145582 -1.385681 0.268021 2 6 0 1.565795 -0.171288 -0.264428 3 1 0 1.886644 -1.803199 0.965453 4 1 0 0.597054 -2.136473 -0.301324 5 1 0 2.677542 -0.149542 -0.376696 6 6 0 1.012392 1.084569 -0.224767 7 6 0 -0.244992 1.578689 0.249590 8 1 0 1.776898 1.898304 -0.214274 9 1 0 -0.155683 2.183478 1.171474 10 1 0 -0.955843 2.028656 -0.460979 11 6 0 -1.387609 -1.163131 -0.090160 12 6 0 -1.827945 0.128118 -0.044852 13 1 0 -1.570226 -1.780795 -0.976487 14 1 0 -1.279158 -1.748348 0.831362 15 1 0 -2.194031 0.539710 0.912684 16 1 0 -2.362536 0.540547 -0.911643 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1953929 3.1460187 1.9254368 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.2758598476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\TS_OPT_HESSIAN\opt hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999185 -0.000122 0.003485 -0.040209 Ang= -4.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.244838322435 A.U. after 16 cycles NFock= 15 Conv=0.78D-08 -V/T= 1.0116 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029988332 0.027351073 -0.007537883 2 6 0.011247024 -0.011163491 -0.002551820 3 1 0.001562241 -0.009034890 0.000276436 4 1 0.002729988 -0.007475335 0.010835396 5 1 0.004528793 0.002313463 0.000503640 6 6 0.013148167 -0.014328488 0.030146026 7 6 -0.020540562 0.037164944 -0.024006638 8 1 0.003346414 -0.002503051 -0.002294595 9 1 -0.001195209 -0.003990077 0.001196828 10 1 -0.004340475 -0.005273997 -0.001533272 11 6 0.008729698 -0.012548043 0.019430982 12 6 0.000459218 -0.029182357 -0.000459558 13 1 -0.000058459 0.011471886 -0.011104549 14 1 0.004770734 0.003313161 -0.005194306 15 1 0.004237092 0.002677386 -0.003181890 16 1 0.001363670 0.011207813 -0.004524796 ------------------------------------------------------------------- Cartesian Forces: Max 0.037164944 RMS 0.012887223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030174298 RMS 0.005630689 Search for a saddle point. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09941 -0.02099 -0.01425 -0.00149 0.00010 Eigenvalues --- 0.00331 0.00381 0.00684 0.01100 0.01190 Eigenvalues --- 0.01429 0.01785 0.02067 0.02603 0.02625 Eigenvalues --- 0.03064 0.03132 0.03878 0.04587 0.04925 Eigenvalues --- 0.05127 0.05517 0.05891 0.06147 0.07683 Eigenvalues --- 0.07940 0.08443 0.09529 0.22492 0.31299 Eigenvalues --- 0.36462 0.37182 0.37354 0.38483 0.38613 Eigenvalues --- 0.38622 0.39791 0.40764 0.41898 0.43250 Eigenvalues --- 0.43692 0.61433 Eigenvectors required to have negative eigenvalues: R4 R11 R1 R12 D41 1 -0.60781 -0.55764 0.16184 0.16083 0.14911 D43 D36 D39 A18 A26 1 0.14612 -0.13712 -0.13259 0.11687 0.11441 RFO step: Lambda0=6.645013097D-05 Lambda=-4.65778887D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.373 Iteration 1 RMS(Cart)= 0.04794141 RMS(Int)= 0.00186382 Iteration 2 RMS(Cart)= 0.00188396 RMS(Int)= 0.00064584 Iteration 3 RMS(Cart)= 0.00000241 RMS(Int)= 0.00064584 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62857 -0.00520 0.00000 -0.04025 -0.03998 2.58860 R2 2.07862 0.00346 0.00000 0.00476 0.00476 2.08337 R3 2.06035 0.00109 0.00000 0.00181 0.00181 2.06216 R4 4.85291 -0.00834 0.00000 -0.16708 -0.16677 4.68614 R5 2.11198 0.00186 0.00000 0.00529 0.00529 2.11727 R6 2.59451 0.00375 0.00000 0.01043 0.01054 2.60505 R7 2.70580 -0.03017 0.00000 -0.06595 -0.06610 2.63970 R8 2.11002 0.00016 0.00000 0.00320 0.00320 2.11322 R9 2.09036 -0.00074 0.00000 0.00136 0.00136 2.09172 R10 2.08101 -0.00053 0.00000 -0.00320 -0.00320 2.07781 R11 4.09534 0.00209 0.00000 0.15438 0.15397 4.24931 R12 2.57951 -0.01057 0.00000 -0.01945 -0.01957 2.55994 R13 2.07047 0.00174 0.00000 0.00146 0.00146 2.07193 R14 2.07306 0.00164 0.00000 0.00225 0.00225 2.07531 R15 2.08753 0.00080 0.00000 -0.00268 -0.00268 2.08485 R16 2.07630 0.00172 0.00000 0.00153 0.00153 2.07784 A1 1.95042 0.00404 0.00000 0.02402 0.02068 1.97110 A2 2.15711 0.00625 0.00000 0.05310 0.05213 2.20924 A3 1.74056 0.00311 0.00000 0.05581 0.05540 1.79596 A4 1.99179 -0.00210 0.00000 -0.02017 -0.02112 1.97067 A5 2.47495 -0.01096 0.00000 -0.12300 -0.12276 2.35220 A6 1.03627 -0.00292 0.00000 -0.00312 -0.00371 1.03257 A7 1.93473 0.00263 0.00000 0.02406 0.02399 1.95871 A8 2.29931 -0.00014 0.00000 0.00366 0.00349 2.30280 A9 1.96716 -0.00133 0.00000 -0.01871 -0.01882 1.94834 A10 2.31746 0.00148 0.00000 0.01020 0.00966 2.32712 A11 1.97242 -0.00077 0.00000 -0.00828 -0.00811 1.96430 A12 1.92480 0.00011 0.00000 -0.00112 -0.00079 1.92400 A13 1.97564 -0.00033 0.00000 0.00363 0.00360 1.97924 A14 2.08760 0.00380 0.00000 0.03648 0.03588 2.12347 A15 1.94489 0.00626 0.00000 -0.01325 -0.01419 1.93070 A16 1.94601 0.00059 0.00000 -0.00299 -0.00349 1.94252 A17 2.13905 -0.00966 0.00000 -0.00264 -0.00198 2.13706 A18 1.28109 -0.00083 0.00000 -0.02560 -0.02492 1.25617 A19 1.97747 0.00038 0.00000 0.02622 0.02602 2.00349 A20 1.80122 -0.00766 0.00000 -0.05486 -0.05453 1.74669 A21 1.30683 -0.00216 0.00000 0.00447 0.00395 1.31078 A22 2.10176 0.00107 0.00000 -0.00357 -0.00385 2.09791 A23 2.10440 0.00337 0.00000 0.01327 0.01323 2.11763 A24 1.97717 0.00027 0.00000 0.00385 0.00368 1.98085 A25 1.98455 -0.00138 0.00000 -0.02365 -0.02448 1.96007 A26 1.44537 0.00007 0.00000 -0.00313 -0.00214 1.44323 A27 1.78373 -0.00641 0.00000 -0.02235 -0.02263 1.76110 A28 2.08074 0.00314 0.00000 0.02470 0.02447 2.10522 A29 2.07813 0.00103 0.00000 -0.00150 -0.00244 2.07569 A30 1.96354 0.00070 0.00000 0.00968 0.00918 1.97272 D1 0.56944 0.00335 0.00000 0.06063 0.06234 0.63178 D2 -2.10646 0.00045 0.00000 0.04010 0.04185 -2.06461 D3 -1.91743 -0.00859 0.00000 -0.01971 -0.01970 -1.93713 D4 1.68985 -0.01149 0.00000 -0.04024 -0.04018 1.64967 D5 -2.95695 -0.00593 0.00000 -0.04313 -0.04472 -3.00167 D6 0.65033 -0.00883 0.00000 -0.06366 -0.06520 0.58513 D7 -0.52674 0.00792 0.00000 0.04012 0.03999 -0.48674 D8 1.77468 0.00353 0.00000 0.01061 0.01024 1.78492 D9 -2.57247 0.00502 0.00000 0.02625 0.02585 -2.54662 D10 2.01583 0.00289 0.00000 -0.02153 -0.02037 1.99546 D11 -1.96594 -0.00150 0.00000 -0.05103 -0.05012 -2.01607 D12 -0.02990 -0.00001 0.00000 -0.03539 -0.03452 -0.06442 D13 -2.68095 0.00188 0.00000 0.01033 0.01044 -2.67051 D14 -0.37954 -0.00251 0.00000 -0.01917 -0.01931 -0.39885 D15 1.55650 -0.00102 0.00000 -0.00354 -0.00371 1.55280 D16 -0.13049 0.00057 0.00000 0.05376 0.05332 -0.07717 D17 2.57440 0.00298 0.00000 0.05493 0.05443 2.62883 D18 -2.79983 -0.00317 0.00000 0.02421 0.02428 -2.77555 D19 -0.09494 -0.00076 0.00000 0.02537 0.02539 -0.06955 D20 1.90945 0.00144 0.00000 0.02942 0.02898 1.93844 D21 -2.02456 0.00642 0.00000 0.07135 0.07179 -1.95278 D22 -0.58402 0.00991 0.00000 0.04559 0.04500 -0.53902 D23 -0.80416 -0.00075 0.00000 0.02969 0.02932 -0.77484 D24 1.54501 0.00423 0.00000 0.07163 0.07212 1.61713 D25 2.98556 0.00772 0.00000 0.04587 0.04534 3.03089 D26 0.44946 -0.00682 0.00000 -0.04916 -0.04933 0.40012 D27 2.52316 -0.00349 0.00000 -0.02574 -0.02584 2.49732 D28 -1.81301 -0.00244 0.00000 -0.01528 -0.01557 -1.82858 D29 -1.97350 -0.00231 0.00000 -0.03332 -0.03335 -2.00685 D30 0.10020 0.00103 0.00000 -0.00990 -0.00985 0.09035 D31 2.04721 0.00207 0.00000 0.00057 0.00042 2.04764 D32 2.47237 -0.00383 0.00000 -0.01524 -0.01510 2.45726 D33 -1.73712 -0.00050 0.00000 0.00818 0.00839 -1.72872 D34 0.20990 0.00055 0.00000 0.01864 0.01867 0.22856 D35 0.03274 0.00102 0.00000 0.00855 0.00889 0.04162 D36 -1.62722 0.00022 0.00000 0.01455 0.01496 -1.61226 D37 2.13656 -0.00845 0.00000 -0.04579 -0.04580 2.09076 D38 -2.11001 0.01089 0.00000 0.06636 0.06662 -2.04339 D39 2.51322 0.01009 0.00000 0.07235 0.07269 2.58590 D40 -0.00618 0.00142 0.00000 0.01202 0.01193 0.00574 D41 1.52794 -0.00011 0.00000 0.03384 0.03408 1.56203 D42 -0.13201 -0.00091 0.00000 0.03984 0.04015 -0.09186 D43 -2.65141 -0.00958 0.00000 -0.02050 -0.02061 -2.67202 Item Value Threshold Converged? Maximum Force 0.030174 0.000450 NO RMS Force 0.005631 0.000300 NO Maximum Displacement 0.193865 0.001800 NO RMS Displacement 0.048530 0.001200 NO Predicted change in Energy=-1.432883D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.435954 -1.744422 -1.814786 2 6 0 0.717226 -0.431552 -1.543339 3 1 0 1.088733 -2.171461 -2.593867 4 1 0 -0.544719 -2.221313 -1.773902 5 1 0 1.015665 0.136593 -2.461744 6 6 0 1.140465 0.201509 -0.394231 7 6 0 1.360047 -0.233894 0.914757 8 1 0 1.754481 1.111508 -0.607332 9 1 0 2.428593 -0.237231 1.203554 10 1 0 0.722319 0.096070 1.747458 11 6 0 -0.488341 -2.568314 0.333770 12 6 0 -0.034986 -1.919569 1.433180 13 1 0 -1.558461 -2.567686 0.095085 14 1 0 0.053713 -3.425450 -0.087601 15 1 0 0.846139 -2.292633 1.982375 16 1 0 -0.756975 -1.400581 2.080003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369827 0.000000 3 H 1.102475 2.066134 0.000000 4 H 1.091246 2.202024 1.828385 0.000000 5 H 2.071917 1.120412 2.312987 2.909923 0.000000 6 C 2.510171 1.378531 3.236057 3.257822 2.072294 7 C 3.253620 2.548435 4.017240 3.847968 3.414179 8 H 3.369390 2.081595 3.894538 4.213656 2.221520 9 H 3.918241 3.242215 4.467312 4.652141 3.945950 10 H 4.019826 3.332830 4.911524 4.401776 4.219607 11 C 2.479800 3.089123 3.348987 2.136789 4.170546 12 C 3.286600 3.411698 4.188472 3.261327 4.527925 13 H 2.881504 3.525089 3.794087 2.154242 4.525111 14 H 2.440314 3.394532 2.987495 2.156775 4.387489 15 H 3.858396 3.988847 4.584270 4.006144 5.067552 16 H 4.087870 4.029999 5.083891 3.946041 5.112008 6 7 8 9 10 6 C 0.000000 7 C 1.396868 0.000000 8 H 1.118268 2.069405 0.000000 9 H 2.098734 1.106890 2.356445 0.000000 10 H 2.184673 1.099530 2.764327 1.821618 0.000000 11 C 3.294680 3.033744 4.411010 3.833925 3.250101 12 C 3.036459 2.248640 4.068575 2.992024 2.176025 13 H 3.897701 3.825721 5.000544 4.749350 3.876583 14 H 3.798669 3.591276 4.873060 4.179937 4.026858 15 H 3.457691 2.375356 4.372624 2.708394 2.403419 16 H 3.505539 2.683420 4.454185 3.502769 2.130460 11 12 13 14 15 11 C 0.000000 12 C 1.354660 0.000000 13 H 1.096416 2.128739 0.000000 14 H 1.098207 2.142036 1.835276 0.000000 15 H 2.138864 1.103256 3.069140 2.489180 0.000000 16 H 2.117804 1.099544 2.438117 3.075031 1.837189 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.951207 -1.473476 0.231515 2 6 0 1.531446 -0.325518 -0.239592 3 1 0 1.557602 -1.976045 1.002981 4 1 0 0.325403 -2.165456 -0.334480 5 1 0 2.646619 -0.410803 -0.306206 6 6 0 1.123098 0.990891 -0.213802 7 6 0 -0.043581 1.624318 0.220791 8 1 0 1.982508 1.706070 -0.192388 9 1 0 0.104389 2.246556 1.124190 10 1 0 -0.737428 2.103432 -0.484894 11 6 0 -1.470309 -1.036478 -0.076223 12 6 0 -1.821369 0.271226 -0.034143 13 1 0 -1.659072 -1.629448 -0.978932 14 1 0 -1.406429 -1.640329 0.838840 15 1 0 -2.135515 0.738474 0.914629 16 1 0 -2.301033 0.721767 -0.915013 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1784807 3.2105271 1.9360409 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.6105851357 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\TS_OPT_HESSIAN\opt hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998740 0.002013 0.001622 0.050122 Ang= 5.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.233012270674 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 1.0110 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023722147 0.010109186 -0.017016641 2 6 0.007013559 0.001919432 -0.004723448 3 1 -0.001028763 -0.005438510 -0.002431410 4 1 0.001956590 -0.003785271 0.010158747 5 1 0.006280734 -0.001114826 0.000796448 6 6 0.009599706 -0.003361117 0.016640999 7 6 -0.011401632 0.034139220 -0.004692940 8 1 0.006369410 -0.003850920 -0.004483666 9 1 -0.000188259 -0.000804124 0.002656680 10 1 -0.006748956 -0.012255951 -0.001156692 11 6 0.004695632 -0.015918303 0.021857792 12 6 -0.004945299 -0.029161591 0.003957592 13 1 -0.000038862 0.010006062 -0.009420989 14 1 0.004799565 0.003131157 -0.003415358 15 1 0.004490795 0.005092889 -0.004788842 16 1 0.002867926 0.011292667 -0.003938273 ------------------------------------------------------------------- Cartesian Forces: Max 0.034139220 RMS 0.010512429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010789417 RMS 0.004516124 Search for a saddle point. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09902 -0.01713 -0.01288 -0.00299 -0.00041 Eigenvalues --- 0.00332 0.00466 0.00568 0.01100 0.01391 Eigenvalues --- 0.01437 0.01787 0.02489 0.02597 0.02929 Eigenvalues --- 0.03042 0.03451 0.03764 0.04636 0.05025 Eigenvalues --- 0.05181 0.05800 0.05865 0.06192 0.07636 Eigenvalues --- 0.07912 0.08567 0.09568 0.25075 0.31428 Eigenvalues --- 0.36454 0.37217 0.37351 0.38482 0.38614 Eigenvalues --- 0.38627 0.39797 0.40796 0.41905 0.43236 Eigenvalues --- 0.43729 0.61971 Eigenvectors required to have negative eigenvalues: R11 R4 R1 R12 D39 1 -0.60786 -0.55382 0.17259 0.16264 -0.15255 D43 D36 D41 R7 A18 1 0.14877 -0.14322 0.13921 0.12486 0.12097 RFO step: Lambda0=9.312092474D-04 Lambda=-4.50009904D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.566 Iteration 1 RMS(Cart)= 0.07880806 RMS(Int)= 0.00446950 Iteration 2 RMS(Cart)= 0.00530508 RMS(Int)= 0.00188976 Iteration 3 RMS(Cart)= 0.00002428 RMS(Int)= 0.00188960 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00188960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58860 0.00832 0.00000 0.07974 0.07962 2.66821 R2 2.08337 0.00322 0.00000 0.00690 0.00690 2.09027 R3 2.06216 0.00028 0.00000 -0.00070 -0.00070 2.06146 R4 4.68614 0.00278 0.00000 -0.10918 -0.10899 4.57715 R5 2.11727 0.00045 0.00000 -0.00244 -0.00244 2.11483 R6 2.60505 0.01007 0.00000 0.02573 0.02510 2.63014 R7 2.63970 -0.00813 0.00000 -0.01772 -0.01843 2.62127 R8 2.11322 0.00122 0.00000 0.00586 0.00586 2.11908 R9 2.09172 0.00051 0.00000 -0.00023 -0.00023 2.09148 R10 2.07781 -0.00064 0.00000 -0.00697 -0.00697 2.07084 R11 4.24931 0.00460 0.00000 0.00147 0.00177 4.25108 R12 2.55994 -0.00608 0.00000 -0.02059 -0.01991 2.54002 R13 2.07193 0.00209 0.00000 0.00503 0.00503 2.07696 R14 2.07531 0.00124 0.00000 0.00049 0.00049 2.07580 R15 2.08485 -0.00052 0.00000 -0.00636 -0.00636 2.07849 R16 2.07784 0.00113 0.00000 0.00072 0.00072 2.07856 A1 1.97110 0.00195 0.00000 -0.00320 -0.00450 1.96659 A2 2.20924 0.00396 0.00000 0.03086 0.02811 2.23735 A3 1.79596 0.00131 0.00000 0.04067 0.03645 1.83241 A4 1.97067 -0.00163 0.00000 -0.00565 -0.00267 1.96800 A5 2.35220 -0.00649 0.00000 -0.09674 -0.09700 2.25520 A6 1.03257 -0.00124 0.00000 0.03777 0.03996 1.07252 A7 1.95871 0.00034 0.00000 -0.01120 -0.00935 1.94936 A8 2.30280 -0.00011 0.00000 0.02475 0.01988 2.32268 A9 1.94834 0.00056 0.00000 -0.00531 -0.00298 1.94536 A10 2.32712 -0.00023 0.00000 0.00149 -0.00401 2.32311 A11 1.96430 -0.00102 0.00000 -0.01828 -0.01605 1.94826 A12 1.92400 0.00173 0.00000 0.01572 0.01846 1.94247 A13 1.97924 -0.00007 0.00000 0.00326 -0.00030 1.97894 A14 2.12347 0.00529 0.00000 0.10448 0.10223 2.22570 A15 1.93070 0.00391 0.00000 0.03176 0.02817 1.95887 A16 1.94252 0.00081 0.00000 0.00471 -0.00315 1.93937 A17 2.13706 -0.00705 0.00000 -0.08971 -0.08640 2.05066 A18 1.25617 -0.00430 0.00000 -0.07795 -0.07664 1.17953 A19 2.00349 0.00153 0.00000 0.01605 0.01353 2.01702 A20 1.74669 -0.00692 0.00000 -0.09162 -0.09251 1.65418 A21 1.31078 -0.00223 0.00000 0.02112 0.02199 1.33276 A22 2.09791 0.00019 0.00000 -0.01568 -0.01726 2.08065 A23 2.11763 0.00290 0.00000 0.03088 0.03001 2.14764 A24 1.98085 0.00044 0.00000 0.01560 0.01534 1.99619 A25 1.96007 0.00154 0.00000 0.02910 0.02657 1.98664 A26 1.44323 -0.00235 0.00000 -0.00416 -0.00470 1.43853 A27 1.76110 -0.00799 0.00000 -0.11130 -0.10998 1.65112 A28 2.10522 0.00310 0.00000 0.03714 0.03709 2.14231 A29 2.07569 0.00110 0.00000 -0.00641 -0.00870 2.06699 A30 1.97272 0.00044 0.00000 0.01812 0.01588 1.98860 D1 0.63178 0.00003 0.00000 -0.02417 -0.02326 0.60852 D2 -2.06461 -0.00241 0.00000 -0.04465 -0.04344 -2.10804 D3 -1.93713 -0.00782 0.00000 -0.06431 -0.06462 -2.00175 D4 1.64967 -0.01025 0.00000 -0.08480 -0.08480 1.56487 D5 -3.00167 -0.00662 0.00000 -0.13642 -0.13870 -3.14037 D6 0.58513 -0.00906 0.00000 -0.15690 -0.15887 0.42626 D7 -0.48674 0.00689 0.00000 0.10363 0.10371 -0.38303 D8 1.78492 0.00286 0.00000 0.02467 0.02513 1.81005 D9 -2.54662 0.00462 0.00000 0.06240 0.06219 -2.48442 D10 1.99546 0.00290 0.00000 0.01457 0.01592 2.01138 D11 -2.01607 -0.00113 0.00000 -0.06439 -0.06266 -2.07872 D12 -0.06442 0.00064 0.00000 -0.02666 -0.02559 -0.09001 D13 -2.67051 0.00281 0.00000 0.09584 0.09429 -2.57623 D14 -0.39885 -0.00121 0.00000 0.01689 0.01571 -0.38314 D15 1.55280 0.00055 0.00000 0.05462 0.05277 1.60557 D16 -0.07717 0.00058 0.00000 0.02821 0.02760 -0.04957 D17 2.62883 0.00241 0.00000 0.02755 0.02650 2.65533 D18 -2.77555 -0.00181 0.00000 0.00900 0.00870 -2.76684 D19 -0.06955 0.00003 0.00000 0.00834 0.00760 -0.06195 D20 1.93844 0.00260 0.00000 0.06487 0.06223 2.00066 D21 -1.95278 0.01079 0.00000 0.21318 0.21481 -1.73796 D22 -0.53902 0.00930 0.00000 0.16651 0.16485 -0.37417 D23 -0.77484 0.00129 0.00000 0.07163 0.06955 -0.70529 D24 1.61713 0.00948 0.00000 0.21994 0.22213 1.83927 D25 3.03089 0.00799 0.00000 0.17327 0.17217 -3.08012 D26 0.40012 -0.00613 0.00000 -0.14340 -0.14487 0.25525 D27 2.49732 -0.00356 0.00000 -0.10217 -0.10350 2.39382 D28 -1.82858 -0.00300 0.00000 -0.07764 -0.07853 -1.90711 D29 -2.00685 -0.00242 0.00000 -0.07891 -0.07871 -2.08556 D30 0.09035 0.00015 0.00000 -0.03767 -0.03734 0.05301 D31 2.04764 0.00071 0.00000 -0.01314 -0.01238 2.03526 D32 2.45726 -0.00216 0.00000 -0.05552 -0.05702 2.40024 D33 -1.72872 0.00041 0.00000 -0.01428 -0.01565 -1.74437 D34 0.22856 0.00097 0.00000 0.01024 0.00931 0.23788 D35 0.04162 0.00082 0.00000 0.03507 0.03387 0.07550 D36 -1.61226 0.00136 0.00000 0.00488 0.00414 -1.60813 D37 2.09076 -0.00798 0.00000 -0.09745 -0.09882 1.99194 D38 -2.04339 0.00920 0.00000 0.16567 0.16554 -1.87785 D39 2.58590 0.00974 0.00000 0.13548 0.13581 2.72171 D40 0.00574 0.00040 0.00000 0.03315 0.03285 0.03860 D41 1.56203 0.00018 0.00000 0.08416 0.08371 1.64574 D42 -0.09186 0.00072 0.00000 0.05397 0.05397 -0.03789 D43 -2.67202 -0.00862 0.00000 -0.04836 -0.04898 -2.72100 Item Value Threshold Converged? Maximum Force 0.010789 0.000450 NO RMS Force 0.004516 0.000300 NO Maximum Displacement 0.240637 0.001800 NO RMS Displacement 0.079425 0.001200 NO Predicted change in Energy=-2.703177D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.344430 -1.747744 -1.803783 2 6 0 0.744918 -0.419420 -1.541512 3 1 0 0.977930 -2.241949 -2.564015 4 1 0 -0.658646 -2.173034 -1.749174 5 1 0 1.129859 0.086078 -2.462775 6 6 0 1.163433 0.237093 -0.387832 7 6 0 1.292521 -0.160154 0.934901 8 1 0 1.848121 1.093000 -0.624676 9 1 0 2.340032 -0.164071 1.292162 10 1 0 0.594979 0.026918 1.759100 11 6 0 -0.438050 -2.598031 0.324930 12 6 0 0.025967 -1.957173 1.411509 13 1 0 -1.503976 -2.517853 0.069293 14 1 0 0.072741 -3.459570 -0.126150 15 1 0 0.933531 -2.273388 1.946388 16 1 0 -0.687938 -1.399125 2.035013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411957 0.000000 3 H 1.106126 2.102718 0.000000 4 H 1.090877 2.255721 1.829507 0.000000 5 H 2.100970 1.119122 2.335176 2.968428 0.000000 6 C 2.572016 1.391812 3.303912 3.313900 2.080701 7 C 3.304499 2.549453 4.083535 3.881107 3.410468 8 H 3.423626 2.084481 3.954764 4.267945 2.215491 9 H 4.009405 3.261794 4.587265 4.719928 3.953054 10 H 3.988276 3.334028 4.897320 4.326586 4.256034 11 C 2.422123 3.103122 3.236943 2.128659 4.175413 12 C 3.237806 3.406158 4.097820 3.241174 4.517027 13 H 2.741912 3.472123 3.629090 2.034773 4.486525 14 H 2.412181 3.420173 2.871438 2.196431 4.375950 15 H 3.832379 3.954519 4.510732 4.025205 5.004632 16 H 3.990449 3.975479 4.963521 3.862624 5.073491 6 7 8 9 10 6 C 0.000000 7 C 1.387117 0.000000 8 H 1.121370 2.076384 0.000000 9 H 2.089904 1.106765 2.344455 0.000000 10 H 2.230837 1.095840 2.896426 1.816513 0.000000 11 C 3.333273 3.051260 4.444327 3.818041 3.164546 12 C 3.057166 2.249576 4.095102 2.929908 2.093135 13 H 3.861834 3.758779 4.975581 4.670342 3.706335 14 H 3.863082 3.674213 4.911863 4.244117 3.997812 15 H 3.435689 2.370177 4.333523 2.618296 2.332617 16 H 3.460486 2.582153 4.440296 3.353474 1.937938 11 12 13 14 15 11 C 0.000000 12 C 1.344123 0.000000 13 H 1.099080 2.111073 0.000000 14 H 1.098467 2.150298 1.846907 0.000000 15 H 2.148431 1.099891 3.086210 2.538386 0.000000 16 H 2.103380 1.099925 2.404481 3.081347 1.844276 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.822459 -1.557710 0.165198 2 6 0 1.529754 -0.388647 -0.190678 3 1 0 1.325959 -2.134345 0.963630 4 1 0 0.184735 -2.178509 -0.465619 5 1 0 2.636851 -0.539928 -0.128360 6 6 0 1.199060 0.963254 -0.178566 7 6 0 0.038075 1.652246 0.140017 8 1 0 2.105776 1.609344 -0.044755 9 1 0 0.140958 2.296663 1.033926 10 1 0 -0.711134 2.053434 -0.551791 11 6 0 -1.516074 -0.966342 -0.054415 12 6 0 -1.789998 0.348247 0.004632 13 1 0 -1.657043 -1.501520 -1.003988 14 1 0 -1.494942 -1.614312 0.832331 15 1 0 -2.046698 0.860897 0.943278 16 1 0 -2.184114 0.841985 -0.895774 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1082064 3.2657379 1.9213255 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.5805507919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\TS_OPT_HESSIAN\opt hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999642 -0.001578 0.004159 0.026394 Ang= -3.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.215055129376 A.U. after 16 cycles NFock= 15 Conv=0.21D-08 -V/T= 1.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000733960 0.055673269 -0.006859090 2 6 -0.008177615 -0.040632062 -0.009322090 3 1 -0.003324780 -0.001488358 -0.000475632 4 1 0.001729741 0.001331538 0.008652987 5 1 0.005378050 -0.003561548 0.002215094 6 6 0.005264898 -0.009687810 0.010304755 7 6 -0.003099985 0.029841816 -0.008301849 8 1 0.004303931 -0.005987987 -0.002284224 9 1 0.000165633 0.003192439 0.003226345 10 1 -0.005566401 -0.004013020 -0.005552631 11 6 -0.000705325 -0.017462893 0.010752229 12 6 -0.004373600 -0.023786949 0.010878125 13 1 0.000427235 0.005286083 -0.006490250 14 1 0.004328245 0.003011233 -0.001676218 15 1 0.003642767 0.001663660 -0.003919615 16 1 0.000741165 0.006620589 -0.001147936 ------------------------------------------------------------------- Cartesian Forces: Max 0.055673269 RMS 0.012705609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045131503 RMS 0.006174730 Search for a saddle point. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09762 -0.01524 -0.01162 -0.00369 0.00093 Eigenvalues --- 0.00323 0.00501 0.00706 0.01111 0.01393 Eigenvalues --- 0.01431 0.01890 0.02451 0.02562 0.02926 Eigenvalues --- 0.03182 0.03429 0.04267 0.04655 0.05002 Eigenvalues --- 0.05359 0.05813 0.05935 0.06304 0.07609 Eigenvalues --- 0.07790 0.08638 0.09499 0.27343 0.31364 Eigenvalues --- 0.36777 0.37223 0.37601 0.38480 0.38624 Eigenvalues --- 0.38633 0.39830 0.40883 0.41906 0.43237 Eigenvalues --- 0.44492 0.61977 Eigenvectors required to have negative eigenvalues: R11 R4 D39 D24 D21 1 -0.60653 -0.51297 -0.19688 -0.17178 -0.16780 R12 D43 R1 D36 A18 1 0.16327 0.16192 0.15179 -0.14451 0.13502 RFO step: Lambda0=7.274107541D-03 Lambda=-3.84350485D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.551 Iteration 1 RMS(Cart)= 0.08502574 RMS(Int)= 0.00436949 Iteration 2 RMS(Cart)= 0.00542785 RMS(Int)= 0.00157030 Iteration 3 RMS(Cart)= 0.00001466 RMS(Int)= 0.00157025 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00157025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66821 -0.04513 0.00000 -0.09252 -0.09293 2.57528 R2 2.09027 -0.00091 0.00000 0.00292 0.00292 2.09320 R3 2.06146 -0.00168 0.00000 0.00141 0.00141 2.06287 R4 4.57715 0.00633 0.00000 -0.13734 -0.13701 4.44014 R5 2.11483 -0.00158 0.00000 -0.00019 -0.00019 2.11464 R6 2.63014 -0.00006 0.00000 0.00785 0.00716 2.63731 R7 2.62127 -0.01171 0.00000 -0.05571 -0.05624 2.56503 R8 2.11908 -0.00146 0.00000 -0.00087 -0.00087 2.11822 R9 2.09148 0.00119 0.00000 0.00207 0.00207 2.09355 R10 2.07084 -0.00132 0.00000 -0.00108 -0.00108 2.06975 R11 4.25108 0.01307 0.00000 -0.09700 -0.09676 4.15432 R12 2.54002 0.00198 0.00000 0.07062 0.07130 2.61133 R13 2.07696 0.00148 0.00000 0.00416 0.00416 2.08112 R14 2.07580 0.00034 0.00000 0.00023 0.00023 2.07604 R15 2.07849 0.00062 0.00000 -0.00089 -0.00089 2.07760 R16 2.07856 0.00223 0.00000 0.00540 0.00540 2.08396 A1 1.96659 -0.00201 0.00000 0.00375 0.00486 1.97145 A2 2.23735 0.00343 0.00000 0.02238 0.01900 2.25635 A3 1.83241 0.00571 0.00000 0.04027 0.03714 1.86955 A4 1.96800 0.00048 0.00000 -0.02289 -0.02098 1.94702 A5 2.25520 -0.00555 0.00000 -0.08973 -0.09022 2.16498 A6 1.07252 -0.00301 0.00000 0.04694 0.04905 1.12157 A7 1.94936 -0.00250 0.00000 -0.02203 -0.02040 1.92897 A8 2.32268 0.00354 0.00000 0.01069 0.00639 2.32907 A9 1.94536 -0.00076 0.00000 0.00402 0.00643 1.95179 A10 2.32311 0.00531 0.00000 0.03494 0.03020 2.35331 A11 1.94826 -0.00298 0.00000 -0.02281 -0.02050 1.92775 A12 1.94247 -0.00181 0.00000 -0.00924 -0.00687 1.93559 A13 1.97894 -0.00020 0.00000 -0.00734 -0.00676 1.97218 A14 2.22570 0.00108 0.00000 -0.02283 -0.02619 2.19951 A15 1.95887 -0.00173 0.00000 0.00900 0.00499 1.96386 A16 1.93937 0.00052 0.00000 0.01593 0.01840 1.95777 A17 2.05066 -0.00142 0.00000 -0.05869 -0.05839 1.99227 A18 1.17953 0.00175 0.00000 0.08378 0.08692 1.26645 A19 2.01702 -0.00145 0.00000 0.00451 0.00109 2.01811 A20 1.65418 -0.00429 0.00000 -0.03798 -0.03770 1.61648 A21 1.33276 0.00043 0.00000 0.08216 0.08263 1.41540 A22 2.08065 -0.00046 0.00000 -0.04110 -0.04072 2.03993 A23 2.14764 0.00238 0.00000 0.00331 0.00136 2.14900 A24 1.99619 0.00018 0.00000 0.02610 0.02695 2.02315 A25 1.98664 -0.00647 0.00000 0.00422 0.00121 1.98785 A26 1.43853 0.00087 0.00000 0.05086 0.05215 1.49068 A27 1.65112 0.00003 0.00000 -0.01619 -0.01563 1.63549 A28 2.14231 0.00352 0.00000 0.00020 -0.00114 2.14116 A29 2.06699 -0.00116 0.00000 -0.03098 -0.03007 2.03692 A30 1.98860 0.00040 0.00000 0.01730 0.01725 2.00585 D1 0.60852 -0.00136 0.00000 -0.07517 -0.07518 0.53334 D2 -2.10804 -0.00170 0.00000 -0.05160 -0.05244 -2.16048 D3 -2.00175 -0.00543 0.00000 -0.07463 -0.07472 -2.07647 D4 1.56487 -0.00577 0.00000 -0.05107 -0.05198 1.51289 D5 -3.14037 -0.00560 0.00000 -0.16283 -0.16515 2.97767 D6 0.42626 -0.00594 0.00000 -0.13927 -0.14241 0.28385 D7 -0.38303 0.00625 0.00000 0.16373 0.16348 -0.21955 D8 1.81005 0.00227 0.00000 0.09200 0.09263 1.90268 D9 -2.48442 0.00343 0.00000 0.12619 0.12554 -2.35888 D10 2.01138 0.00402 0.00000 0.11614 0.11608 2.12746 D11 -2.07872 0.00005 0.00000 0.04441 0.04523 -2.03349 D12 -0.09001 0.00121 0.00000 0.07860 0.07814 -0.01187 D13 -2.57623 0.00488 0.00000 0.16030 0.15861 -2.41762 D14 -0.38314 0.00090 0.00000 0.08857 0.08776 -0.29539 D15 1.60557 0.00207 0.00000 0.12276 0.12067 1.72624 D16 -0.04957 -0.00013 0.00000 -0.03005 -0.03080 -0.08037 D17 2.65533 0.00050 0.00000 -0.02706 -0.02708 2.62825 D18 -2.76684 -0.00015 0.00000 -0.00185 -0.00308 -2.76993 D19 -0.06195 0.00047 0.00000 0.00114 0.00064 -0.06131 D20 2.00066 0.00304 0.00000 0.09272 0.09293 2.09359 D21 -1.73796 0.00588 0.00000 0.07100 0.07277 -1.66519 D22 -0.37417 0.00720 0.00000 0.17923 0.17999 -0.19417 D23 -0.70529 0.00264 0.00000 0.09228 0.09164 -0.61366 D24 1.83927 0.00548 0.00000 0.07055 0.07148 1.91074 D25 -3.08012 0.00680 0.00000 0.17879 0.17870 -2.90142 D26 0.25525 -0.00767 0.00000 -0.09744 -0.09670 0.15856 D27 2.39382 -0.00422 0.00000 -0.07438 -0.07383 2.31999 D28 -1.90711 -0.00380 0.00000 -0.05362 -0.05350 -1.96061 D29 -2.08556 -0.00390 0.00000 -0.03306 -0.03349 -2.11905 D30 0.05301 -0.00045 0.00000 -0.01000 -0.01063 0.04239 D31 2.03526 -0.00002 0.00000 0.01076 0.00971 2.04497 D32 2.40024 -0.00570 0.00000 -0.10625 -0.10392 2.29632 D33 -1.74437 -0.00225 0.00000 -0.08318 -0.08106 -1.82543 D34 0.23788 -0.00183 0.00000 -0.06243 -0.06072 0.17716 D35 0.07550 -0.00178 0.00000 -0.05240 -0.05175 0.02374 D36 -1.60813 -0.00022 0.00000 -0.12139 -0.12013 -1.72826 D37 1.99194 -0.00726 0.00000 -0.09119 -0.09056 1.90138 D38 -1.87785 0.00557 0.00000 0.02627 0.02615 -1.85170 D39 2.72171 0.00713 0.00000 -0.04272 -0.04223 2.67948 D40 0.03860 0.00009 0.00000 -0.01252 -0.01266 0.02594 D41 1.64574 -0.00103 0.00000 0.05772 0.05711 1.70285 D42 -0.03789 0.00053 0.00000 -0.01127 -0.01126 -0.04915 D43 -2.72100 -0.00651 0.00000 0.01892 0.01831 -2.70269 Item Value Threshold Converged? Maximum Force 0.045132 0.000450 NO RMS Force 0.006175 0.000300 NO Maximum Displacement 0.261709 0.001800 NO RMS Displacement 0.084937 0.001200 NO Predicted change in Energy=-1.994531D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.260028 -1.686430 -1.784644 2 6 0 0.742234 -0.437941 -1.527893 3 1 0 0.839440 -2.221893 -2.562138 4 1 0 -0.764249 -2.058411 -1.720378 5 1 0 1.209563 -0.001396 -2.446171 6 6 0 1.182084 0.201180 -0.367824 7 6 0 1.230647 -0.130073 0.947598 8 1 0 1.957999 0.971391 -0.615157 9 1 0 2.260065 -0.126833 1.357039 10 1 0 0.483639 0.129765 1.705272 11 6 0 -0.356238 -2.627498 0.278200 12 6 0 0.088766 -1.953473 1.399442 13 1 0 -1.430653 -2.555171 0.047502 14 1 0 0.170197 -3.490503 -0.151907 15 1 0 0.978813 -2.264663 1.964862 16 1 0 -0.672483 -1.416472 1.989577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362780 0.000000 3 H 1.107671 2.064364 0.000000 4 H 1.091624 2.220915 1.818544 0.000000 5 H 2.044156 1.119019 2.254118 2.941771 0.000000 6 C 2.533898 1.395602 3.286899 3.274656 2.088377 7 C 3.290819 2.541925 4.104509 3.849181 3.396273 8 H 3.363750 2.073014 3.903712 4.220409 2.204333 9 H 4.037655 3.274665 4.665554 4.727363 3.947619 10 H 3.940568 3.292798 4.885456 4.252108 4.216474 11 C 2.349620 3.043480 3.108324 2.117698 4.095161 12 C 3.199851 3.360528 4.040999 3.236035 4.455954 13 H 2.640051 3.418474 3.474854 1.953526 4.439697 14 H 2.434867 3.396866 2.804723 2.320383 4.303231 15 H 3.861321 3.948699 4.529347 4.081887 4.963148 16 H 3.897075 3.915551 4.863406 3.766201 5.021991 6 7 8 9 10 6 C 0.000000 7 C 1.357358 0.000000 8 H 1.120911 2.045597 0.000000 9 H 2.060287 1.107859 2.277476 0.000000 10 H 2.188756 1.095266 2.875146 1.828332 0.000000 11 C 3.284083 3.033716 4.371016 3.776541 3.216276 12 C 2.993510 2.198373 4.013412 2.837772 2.142274 13 H 3.820518 3.711306 4.935455 4.607939 3.690745 14 H 3.833935 3.691335 4.829010 4.237775 4.080894 15 H 3.400460 2.377966 4.252923 2.565418 2.458835 16 H 3.407867 2.522390 4.405220 3.265442 1.951486 11 12 13 14 15 11 C 0.000000 12 C 1.381855 0.000000 13 H 1.101281 2.120947 0.000000 14 H 1.098591 2.185354 1.864760 0.000000 15 H 2.181477 1.099420 3.092926 2.576287 0.000000 16 H 2.120237 1.102782 2.375523 3.098010 1.856561 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.873575 -1.506294 0.080809 2 6 0 1.525463 -0.332764 -0.153794 3 1 0 1.357602 -2.119943 0.865722 4 1 0 0.289359 -2.121625 -0.605997 5 1 0 2.622141 -0.448415 0.036276 6 6 0 1.132142 1.005957 -0.125045 7 6 0 -0.045313 1.653599 0.066216 8 1 0 1.998681 1.663031 0.146628 9 1 0 -0.027807 2.334553 0.939914 10 1 0 -0.721107 2.007104 -0.719878 11 6 0 -1.429149 -1.045413 0.004859 12 6 0 -1.771632 0.293235 0.020652 13 1 0 -1.556116 -1.580619 -0.949213 14 1 0 -1.410659 -1.671120 0.907661 15 1 0 -2.093252 0.812949 0.934535 16 1 0 -2.169359 0.714170 -0.917834 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1318194 3.4067636 1.9629026 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3185246026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\TS_OPT_HESSIAN\opt hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999768 0.001238 0.002544 -0.021373 Ang= 2.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.203105867051 A.U. after 16 cycles NFock= 15 Conv=0.19D-08 -V/T= 1.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019061534 0.003262970 -0.011863917 2 6 0.010549658 0.005491499 0.002735633 3 1 -0.003008940 -0.003518078 -0.000995567 4 1 -0.000749778 0.001661632 0.006344734 5 1 0.006124311 0.001182805 0.002155569 6 6 0.005479012 0.001299316 -0.027201380 7 6 -0.006551811 0.015652522 0.022478821 8 1 0.004265120 -0.003682946 -0.003127584 9 1 -0.000656334 0.001574718 0.005599420 10 1 -0.005723201 -0.003985227 -0.001869876 11 6 0.011814497 0.002197312 0.036931813 12 6 -0.012252133 -0.033755139 -0.019285879 13 1 0.002053225 0.002482036 -0.005319990 14 1 0.002880137 0.004797891 -0.000561476 15 1 0.002176499 0.001714074 -0.004789112 16 1 0.002661270 0.003624616 -0.001231210 ------------------------------------------------------------------- Cartesian Forces: Max 0.036931813 RMS 0.010953032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031261443 RMS 0.005510318 Search for a saddle point. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09964 -0.01755 -0.01168 -0.00422 0.00090 Eigenvalues --- 0.00397 0.00501 0.01032 0.01121 0.01414 Eigenvalues --- 0.01435 0.01918 0.02443 0.02621 0.02916 Eigenvalues --- 0.03203 0.03400 0.04254 0.04659 0.04965 Eigenvalues --- 0.05537 0.05793 0.05973 0.06363 0.07528 Eigenvalues --- 0.07768 0.08644 0.09462 0.31004 0.32761 Eigenvalues --- 0.36785 0.37226 0.37653 0.38478 0.38624 Eigenvalues --- 0.38809 0.39832 0.41102 0.41906 0.43400 Eigenvalues --- 0.44716 0.61726 Eigenvectors required to have negative eigenvalues: R11 R4 D39 R1 D24 1 -0.60033 -0.51531 -0.19363 0.17468 -0.16491 D21 R7 D43 D36 A18 1 -0.15924 0.15445 0.15382 -0.15125 0.14767 RFO step: Lambda0=1.074615775D-03 Lambda=-4.07828357D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.571 Iteration 1 RMS(Cart)= 0.08891911 RMS(Int)= 0.00471996 Iteration 2 RMS(Cart)= 0.00578606 RMS(Int)= 0.00233130 Iteration 3 RMS(Cart)= 0.00001334 RMS(Int)= 0.00233128 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00233128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57528 0.01024 0.00000 0.05062 0.05030 2.62558 R2 2.09320 0.00083 0.00000 0.00111 0.00111 2.09430 R3 2.06287 0.00051 0.00000 0.00061 0.00061 2.06348 R4 4.44014 0.00601 0.00000 -0.05266 -0.05231 4.38783 R5 2.11464 0.00125 0.00000 0.00123 0.00123 2.11587 R6 2.63731 -0.00462 0.00000 -0.00769 -0.00822 2.62908 R7 2.56503 0.02468 0.00000 0.09660 0.09617 2.66121 R8 2.11822 0.00111 0.00000 -0.00218 -0.00218 2.11604 R9 2.09355 0.00146 0.00000 0.00183 0.00183 2.09538 R10 2.06975 0.00166 0.00000 0.00217 0.00217 2.07193 R11 4.15432 0.00909 0.00000 0.01678 0.01690 4.17123 R12 2.61133 -0.03126 0.00000 -0.09563 -0.09509 2.51624 R13 2.08112 -0.00073 0.00000 0.00439 0.00439 2.08551 R14 2.07604 -0.00217 0.00000 -0.00265 -0.00265 2.07339 R15 2.07760 -0.00119 0.00000 -0.00198 -0.00198 2.07562 R16 2.08396 -0.00073 0.00000 0.00450 0.00450 2.08846 A1 1.97145 0.00102 0.00000 0.00798 0.00398 1.97543 A2 2.25635 0.00159 0.00000 0.00252 -0.00113 2.25522 A3 1.86955 0.00161 0.00000 0.04581 0.04077 1.91031 A4 1.94702 -0.00098 0.00000 0.00616 0.01363 1.96065 A5 2.16498 -0.00595 0.00000 -0.15408 -0.15292 2.01205 A6 1.12157 0.00106 0.00000 0.07436 0.07691 1.19848 A7 1.92897 0.00462 0.00000 0.03088 0.03332 1.96229 A8 2.32907 -0.00216 0.00000 -0.01857 -0.02399 2.30508 A9 1.95179 -0.00203 0.00000 -0.00687 -0.00479 1.94700 A10 2.35331 -0.00373 0.00000 -0.01306 -0.01819 2.33513 A11 1.92775 0.00050 0.00000 0.00700 0.00893 1.93668 A12 1.93559 0.00338 0.00000 0.01237 0.01476 1.95035 A13 1.97218 0.00197 0.00000 0.00695 0.00568 1.97786 A14 2.19951 0.00124 0.00000 -0.03955 -0.04159 2.15792 A15 1.96386 -0.00167 0.00000 0.01466 0.01030 1.97416 A16 1.95777 -0.00105 0.00000 0.01953 0.02335 1.98112 A17 1.99227 -0.00405 0.00000 -0.08762 -0.08520 1.90707 A18 1.26645 0.00208 0.00000 0.09580 0.09823 1.36468 A19 2.01811 0.00537 0.00000 0.03043 0.02726 2.04537 A20 1.61648 -0.00550 0.00000 -0.06559 -0.06378 1.55270 A21 1.41540 -0.00345 0.00000 0.00516 0.00460 1.41999 A22 2.03993 -0.00075 0.00000 -0.01236 -0.01328 2.02666 A23 2.14900 0.00201 0.00000 0.03353 0.03453 2.18353 A24 2.02315 0.00005 0.00000 -0.01066 -0.01102 2.01213 A25 1.98785 0.00333 0.00000 0.00807 0.00517 1.99302 A26 1.49068 -0.00267 0.00000 -0.00355 -0.00212 1.48856 A27 1.63549 -0.00386 0.00000 -0.04334 -0.04300 1.59249 A28 2.14116 0.00204 0.00000 0.03389 0.03474 2.17590 A29 2.03692 -0.00126 0.00000 -0.01087 -0.01178 2.02515 A30 2.00585 0.00065 0.00000 -0.00610 -0.00663 1.99922 D1 0.53334 -0.00090 0.00000 -0.00349 -0.00124 0.53210 D2 -2.16048 -0.00210 0.00000 -0.02077 -0.01683 -2.17731 D3 -2.07647 -0.00430 0.00000 -0.04357 -0.04463 -2.12110 D4 1.51289 -0.00550 0.00000 -0.06085 -0.06023 1.45267 D5 2.97767 -0.00696 0.00000 -0.17451 -0.17508 2.80259 D6 0.28385 -0.00816 0.00000 -0.19179 -0.19067 0.09318 D7 -0.21955 0.00532 0.00000 0.15871 0.16224 -0.05731 D8 1.90268 0.00307 0.00000 0.11616 0.11799 2.02066 D9 -2.35888 0.00405 0.00000 0.11521 0.11705 -2.24183 D10 2.12746 0.00249 0.00000 0.06022 0.06573 2.19319 D11 -2.03349 0.00024 0.00000 0.01768 0.02147 -2.01202 D12 -0.01187 0.00122 0.00000 0.01672 0.02054 0.00867 D13 -2.41762 0.00412 0.00000 0.17066 0.16847 -2.24915 D14 -0.29539 0.00187 0.00000 0.12812 0.12421 -0.17117 D15 1.72624 0.00285 0.00000 0.12716 0.12328 1.84951 D16 -0.08037 0.00063 0.00000 0.01569 0.01533 -0.06504 D17 2.62825 0.00222 0.00000 0.03966 0.03796 2.66621 D18 -2.76993 -0.00181 0.00000 -0.00872 -0.00737 -2.77730 D19 -0.06131 -0.00022 0.00000 0.01525 0.01526 -0.04605 D20 2.09359 0.00277 0.00000 0.07826 0.07554 2.16913 D21 -1.66519 0.00633 0.00000 0.06360 0.06381 -1.60138 D22 -0.19417 0.00827 0.00000 0.18305 0.18028 -0.01389 D23 -0.61366 0.00169 0.00000 0.05518 0.05387 -0.55979 D24 1.91074 0.00525 0.00000 0.04052 0.04214 1.95289 D25 -2.90142 0.00719 0.00000 0.15996 0.15861 -2.74281 D26 0.15856 -0.00572 0.00000 -0.12494 -0.12742 0.03113 D27 2.31999 -0.00406 0.00000 -0.08734 -0.08860 2.23139 D28 -1.96061 -0.00327 0.00000 -0.09105 -0.09228 -2.05289 D29 -2.11905 -0.00321 0.00000 -0.06744 -0.07061 -2.18966 D30 0.04239 -0.00155 0.00000 -0.02983 -0.03179 0.01060 D31 2.04497 -0.00076 0.00000 -0.03354 -0.03546 2.00951 D32 2.29632 -0.00359 0.00000 -0.14163 -0.14038 2.15594 D33 -1.82543 -0.00193 0.00000 -0.10402 -0.10156 -1.92699 D34 0.17716 -0.00114 0.00000 -0.10774 -0.10524 0.07192 D35 0.02374 -0.00012 0.00000 -0.02189 -0.02087 0.00287 D36 -1.72826 -0.00021 0.00000 -0.04239 -0.04228 -1.77054 D37 1.90138 -0.00363 0.00000 -0.07883 -0.07928 1.82210 D38 -1.85170 0.00387 0.00000 0.05094 0.05250 -1.79921 D39 2.67948 0.00378 0.00000 0.03044 0.03109 2.71057 D40 0.02594 0.00036 0.00000 -0.00600 -0.00591 0.02002 D41 1.70285 0.00026 0.00000 0.02502 0.02614 1.72899 D42 -0.04915 0.00016 0.00000 0.00452 0.00473 -0.04442 D43 -2.70269 -0.00326 0.00000 -0.03192 -0.03227 -2.73497 Item Value Threshold Converged? Maximum Force 0.031261 0.000450 NO RMS Force 0.005510 0.000300 NO Maximum Displacement 0.259206 0.001800 NO RMS Displacement 0.088666 0.001200 NO Predicted change in Energy=-2.471970D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167265 -1.649402 -1.764389 2 6 0 0.777271 -0.418754 -1.555047 3 1 0 0.707322 -2.285631 -2.493623 4 1 0 -0.886690 -1.921246 -1.677054 5 1 0 1.321823 -0.052048 -2.462049 6 6 0 1.221951 0.216833 -0.400116 7 6 0 1.166835 -0.101858 0.970492 8 1 0 2.061307 0.921880 -0.628701 9 1 0 2.162321 -0.114237 1.458704 10 1 0 0.357022 0.218672 1.636517 11 6 0 -0.280412 -2.648822 0.283086 12 6 0 0.133187 -2.009677 1.375523 13 1 0 -1.358701 -2.579424 0.058544 14 1 0 0.245372 -3.483907 -0.196509 15 1 0 1.032630 -2.270788 1.949319 16 1 0 -0.648649 -1.490012 1.958682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389398 0.000000 3 H 1.108256 2.090706 0.000000 4 H 1.091947 2.245247 1.827686 0.000000 5 H 2.090760 1.119671 2.316788 2.997941 0.000000 6 C 2.540952 1.391250 3.303021 3.263176 2.081787 7 C 3.297515 2.574981 4.120693 3.812693 3.436399 8 H 3.389495 2.074648 3.949600 4.227658 2.203755 9 H 4.089659 3.330734 4.738446 4.732306 4.010313 10 H 3.884826 3.281616 4.842758 4.135918 4.219286 11 C 2.321940 3.077439 2.969451 2.176944 4.104407 12 C 3.160698 3.396192 3.921234 3.219658 4.469019 13 H 2.552763 3.440137 3.296714 1.915278 4.463880 14 H 2.414489 3.394658 2.631729 2.432178 4.250774 15 H 3.863496 3.971878 4.454860 4.117833 4.946373 16 H 3.814758 3.940448 4.721725 3.668951 5.049095 6 7 8 9 10 6 C 0.000000 7 C 1.408250 0.000000 8 H 1.119759 2.098937 0.000000 9 H 2.109292 1.108827 2.332595 0.000000 10 H 2.212686 1.096416 2.920668 1.844329 0.000000 11 C 3.306938 3.008999 4.366339 3.711219 3.234288 12 C 3.048877 2.207317 4.040864 2.777948 2.254719 13 H 3.832648 3.653534 4.942457 4.520530 3.641846 14 H 3.832837 3.694488 4.784910 4.215341 4.132982 15 H 3.426944 2.383352 4.230542 2.483469 2.598404 16 H 3.460692 2.489873 4.455965 3.169272 2.008672 11 12 13 14 15 11 C 0.000000 12 C 1.331537 0.000000 13 H 1.103604 2.069970 0.000000 14 H 1.097191 2.158061 1.859084 0.000000 15 H 2.154837 1.098371 3.064107 2.587665 0.000000 16 H 2.070280 1.105166 2.302502 3.069159 1.853752 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776169 -1.543247 -0.003017 2 6 0 1.549176 -0.393085 -0.103083 3 1 0 1.108082 -2.222900 0.807006 4 1 0 0.212858 -2.066090 -0.778687 5 1 0 2.610328 -0.562826 0.211256 6 6 0 1.218034 0.957917 -0.076317 7 6 0 0.000198 1.661664 -0.007158 8 1 0 2.074586 1.572958 0.300381 9 1 0 -0.048670 2.372044 0.842824 10 1 0 -0.559243 1.995623 -0.888988 11 6 0 -1.471346 -0.962365 0.048560 12 6 0 -1.764236 0.336560 0.048700 13 1 0 -1.609454 -1.491447 -0.910055 14 1 0 -1.446381 -1.603678 0.938460 15 1 0 -2.054923 0.911414 0.938342 16 1 0 -2.135146 0.750239 -0.906647 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1565085 3.3660678 1.9542388 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.1753951173 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\TS_OPT_HESSIAN\opt hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999758 0.000160 0.003949 0.021621 Ang= 2.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.189574637663 A.U. after 15 cycles NFock= 14 Conv=0.93D-08 -V/T= 1.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002596862 0.021365219 -0.004265221 2 6 0.001540948 -0.016800143 0.004165427 3 1 -0.004235315 -0.000546950 -0.000537828 4 1 -0.000298174 0.005616471 0.005044722 5 1 0.001873008 -0.002432137 0.002294226 6 6 0.005451400 -0.011949085 0.021643224 7 6 -0.006104638 0.022843252 -0.028383925 8 1 0.001310219 -0.004160249 0.000654411 9 1 -0.004062270 0.001349095 0.002018183 10 1 -0.004613876 -0.006393828 -0.003901614 11 6 -0.010176609 -0.025605895 -0.024877149 12 6 0.011666832 0.010121676 0.033535112 13 1 -0.000090684 -0.000922731 -0.005418959 14 1 0.003595839 0.002358348 -0.000885029 15 1 0.003293515 0.001071055 -0.003441942 16 1 0.003446669 0.004085902 0.002356359 ------------------------------------------------------------------- Cartesian Forces: Max 0.033535112 RMS 0.011037155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036393899 RMS 0.006092316 Search for a saddle point. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09867 -0.02094 -0.01174 -0.00487 0.00124 Eigenvalues --- 0.00432 0.00496 0.01096 0.01142 0.01419 Eigenvalues --- 0.01432 0.01904 0.02415 0.02661 0.02943 Eigenvalues --- 0.03196 0.03487 0.04238 0.04665 0.04913 Eigenvalues --- 0.05709 0.05842 0.05990 0.06304 0.07379 Eigenvalues --- 0.07669 0.08599 0.09360 0.30948 0.36601 Eigenvalues --- 0.37036 0.37357 0.37665 0.38475 0.38622 Eigenvalues --- 0.39446 0.39822 0.41528 0.41907 0.44082 Eigenvalues --- 0.46249 0.61341 Eigenvectors required to have negative eigenvalues: R11 R4 D39 R1 D24 1 0.60462 0.51682 0.19608 -0.16946 0.16084 D21 D43 D36 R12 A18 1 0.15840 -0.15689 0.15266 -0.14855 -0.14575 RFO step: Lambda0=5.452373531D-04 Lambda=-4.19450231D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.695 Iteration 1 RMS(Cart)= 0.10048461 RMS(Int)= 0.00636108 Iteration 2 RMS(Cart)= 0.00779540 RMS(Int)= 0.00244186 Iteration 3 RMS(Cart)= 0.00003850 RMS(Int)= 0.00244158 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00244158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62558 -0.01701 0.00000 -0.03015 -0.03096 2.59462 R2 2.09430 -0.00140 0.00000 0.00024 0.00024 2.09454 R3 2.06348 -0.00071 0.00000 0.00265 0.00265 2.06613 R4 4.38783 -0.00014 0.00000 -0.05949 -0.05944 4.32839 R5 2.11587 -0.00174 0.00000 0.00128 0.00128 2.11715 R6 2.62908 -0.00496 0.00000 -0.01961 -0.02021 2.60887 R7 2.66121 -0.02937 0.00000 -0.10815 -0.10801 2.55319 R8 2.11604 -0.00177 0.00000 -0.00052 -0.00052 2.11552 R9 2.09538 -0.00277 0.00000 -0.00627 -0.00627 2.08911 R10 2.07193 -0.00083 0.00000 0.00070 0.00070 2.07262 R11 4.17123 0.00003 0.00000 -0.04916 -0.04873 4.12249 R12 2.51624 0.03639 0.00000 0.12339 0.12390 2.64014 R13 2.08551 0.00113 0.00000 -0.00019 -0.00019 2.08532 R14 2.07339 0.00032 0.00000 -0.00807 -0.00807 2.06532 R15 2.07562 0.00064 0.00000 -0.00475 -0.00475 2.07087 R16 2.08846 0.00073 0.00000 -0.00180 -0.00180 2.08666 A1 1.97543 0.00032 0.00000 0.01501 0.01657 1.99200 A2 2.25522 -0.00028 0.00000 -0.04193 -0.04806 2.20716 A3 1.91031 -0.00039 0.00000 0.00017 -0.00434 1.90597 A4 1.96065 0.00039 0.00000 0.00917 0.01304 1.97369 A5 2.01205 -0.00274 0.00000 -0.08361 -0.08403 1.92802 A6 1.19848 0.00225 0.00000 0.11371 0.11998 1.31846 A7 1.96229 -0.00340 0.00000 -0.00971 -0.00701 1.95528 A8 2.30508 0.00692 0.00000 0.04455 0.03651 2.34159 A9 1.94700 -0.00244 0.00000 -0.01563 -0.01200 1.93500 A10 2.33513 0.00418 0.00000 -0.01126 -0.01824 2.31689 A11 1.93668 -0.00048 0.00000 0.02482 0.02784 1.96452 A12 1.95035 -0.00307 0.00000 -0.00106 0.00215 1.95250 A13 1.97786 -0.00130 0.00000 0.01189 0.00912 1.98698 A14 2.15792 0.00281 0.00000 0.04815 0.04662 2.20454 A15 1.97416 0.00323 0.00000 0.01598 0.00970 1.98386 A16 1.98112 0.00057 0.00000 0.00199 0.00041 1.98153 A17 1.90707 -0.00383 0.00000 -0.13496 -0.13364 1.77343 A18 1.36468 -0.00260 0.00000 0.02003 0.02170 1.38637 A19 2.04537 -0.00792 0.00000 -0.04220 -0.04638 1.99899 A20 1.55270 0.00066 0.00000 -0.00357 -0.00472 1.54798 A21 1.41999 0.00251 0.00000 0.02015 0.02422 1.44421 A22 2.02666 0.00069 0.00000 -0.01575 -0.01389 2.01276 A23 2.18353 0.00199 0.00000 0.01869 0.01670 2.20023 A24 2.01213 -0.00090 0.00000 0.00821 0.00804 2.02016 A25 1.99302 -0.00545 0.00000 0.00998 0.00563 1.99864 A26 1.48856 0.00169 0.00000 0.00646 0.00676 1.49532 A27 1.59249 -0.00105 0.00000 -0.01938 -0.01617 1.57632 A28 2.17590 0.00204 0.00000 0.00735 0.00748 2.18338 A29 2.02515 0.00093 0.00000 -0.01258 -0.01220 2.01294 A30 1.99922 -0.00093 0.00000 0.00651 0.00644 2.00567 D1 0.53210 -0.00061 0.00000 -0.04908 -0.04892 0.48319 D2 -2.17731 -0.00271 0.00000 -0.09998 -0.10099 -2.27830 D3 -2.12110 -0.00183 0.00000 -0.01001 -0.01215 -2.13325 D4 1.45267 -0.00393 0.00000 -0.06090 -0.06422 1.38844 D5 2.80259 -0.00442 0.00000 -0.15061 -0.15205 2.65055 D6 0.09318 -0.00652 0.00000 -0.20150 -0.20412 -0.11095 D7 -0.05731 0.00518 0.00000 0.18984 0.18627 0.12896 D8 2.02066 0.00426 0.00000 0.15842 0.15694 2.17761 D9 -2.24183 0.00300 0.00000 0.16550 0.16367 -2.07816 D10 2.19319 0.00298 0.00000 0.14092 0.14027 2.33346 D11 -2.01202 0.00207 0.00000 0.10949 0.11094 -1.90108 D12 0.00867 0.00080 0.00000 0.11658 0.11767 0.12634 D13 -2.24915 0.00504 0.00000 0.21775 0.21284 -2.03631 D14 -0.17117 0.00413 0.00000 0.18633 0.18352 0.01234 D15 1.84951 0.00286 0.00000 0.19341 0.19025 2.03976 D16 -0.06504 0.00084 0.00000 -0.01054 -0.01126 -0.07631 D17 2.66621 0.00189 0.00000 0.03170 0.03165 2.69785 D18 -2.77730 -0.00104 0.00000 -0.06204 -0.06367 -2.84097 D19 -0.04605 0.00001 0.00000 -0.01981 -0.02076 -0.06681 D20 2.16913 0.00224 0.00000 0.05883 0.05754 2.22667 D21 -1.60138 0.00580 0.00000 0.16271 0.16391 -1.43747 D22 -0.01389 0.00588 0.00000 0.22015 0.22089 0.20700 D23 -0.55979 0.00073 0.00000 0.01198 0.01041 -0.54938 D24 1.95289 0.00429 0.00000 0.11585 0.11678 2.06967 D25 -2.74281 0.00437 0.00000 0.17329 0.17376 -2.56905 D26 0.03113 -0.00572 0.00000 -0.15682 -0.15570 -0.12456 D27 2.23139 -0.00383 0.00000 -0.14315 -0.14256 2.08882 D28 -2.05289 -0.00471 0.00000 -0.13514 -0.13494 -2.18782 D29 -2.18966 -0.00339 0.00000 -0.07661 -0.07692 -2.26658 D30 0.01060 -0.00150 0.00000 -0.06293 -0.06379 -0.05319 D31 2.00951 -0.00237 0.00000 -0.05493 -0.05616 1.95335 D32 2.15594 -0.00357 0.00000 -0.09672 -0.09596 2.05998 D33 -1.92699 -0.00168 0.00000 -0.08304 -0.08282 -2.00982 D34 0.07192 -0.00256 0.00000 -0.07504 -0.07519 -0.00328 D35 0.00287 0.00064 0.00000 -0.02089 -0.02387 -0.02100 D36 -1.77054 0.00148 0.00000 -0.04203 -0.04224 -1.81278 D37 1.82210 -0.00351 0.00000 -0.04650 -0.04782 1.77428 D38 -1.79921 0.00429 0.00000 0.02019 0.01804 -1.78117 D39 2.71057 0.00513 0.00000 -0.00095 -0.00033 2.71024 D40 0.02002 0.00014 0.00000 -0.00542 -0.00591 0.01411 D41 1.72899 -0.00093 0.00000 -0.01483 -0.01776 1.71122 D42 -0.04442 -0.00009 0.00000 -0.03597 -0.03613 -0.08056 D43 -2.73497 -0.00508 0.00000 -0.04044 -0.04172 -2.77668 Item Value Threshold Converged? Maximum Force 0.036394 0.000450 NO RMS Force 0.006092 0.000300 NO Maximum Displacement 0.383300 0.001800 NO RMS Displacement 0.102070 0.001200 NO Predicted change in Energy=-3.022219D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092016 -1.606670 -1.740489 2 6 0 0.813582 -0.460226 -1.516477 3 1 0 0.543071 -2.286740 -2.490533 4 1 0 -0.992464 -1.718412 -1.657855 5 1 0 1.415232 -0.160500 -2.412782 6 6 0 1.263923 0.186805 -0.383129 7 6 0 1.087536 -0.044695 0.936244 8 1 0 2.169036 0.815879 -0.578778 9 1 0 2.030438 -0.094615 1.511212 10 1 0 0.222662 0.258252 1.538865 11 6 0 -0.220310 -2.700840 0.247365 12 6 0 0.203232 -1.990460 1.373362 13 1 0 -1.307321 -2.681334 0.058307 14 1 0 0.335734 -3.493034 -0.260298 15 1 0 1.122957 -2.189664 1.934896 16 1 0 -0.599472 -1.502170 1.953469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373016 0.000000 3 H 1.108383 2.087609 0.000000 4 H 1.093348 2.205634 1.836904 0.000000 5 H 2.072266 1.120349 2.299480 2.965469 0.000000 6 C 2.536207 1.380556 3.328544 3.216530 2.064705 7 C 3.255108 2.502711 4.131103 3.722510 3.367013 8 H 3.395929 2.084462 3.990591 4.193104 2.210228 9 H 4.076439 3.283491 4.799129 4.670936 3.972474 10 H 3.774807 3.193824 4.776578 3.950032 4.148866 11 C 2.290485 3.033220 2.872336 2.278432 4.025508 12 C 3.139385 3.326457 3.890110 3.269859 4.376367 13 H 2.519666 3.451303 3.174309 1.992879 4.457935 14 H 2.410132 3.317265 2.544029 2.620412 4.111482 15 H 3.861500 3.872809 4.464316 4.195825 4.806791 16 H 3.759575 3.888817 4.655117 3.639075 4.992321 6 7 8 9 10 6 C 0.000000 7 C 1.351092 0.000000 8 H 1.119483 2.050738 0.000000 9 H 2.062831 1.105507 2.283915 0.000000 10 H 2.187096 1.096784 2.929801 1.842100 0.000000 11 C 3.307411 3.039757 4.331143 3.668185 3.258899 12 C 2.991791 2.181529 3.943448 2.636648 2.254878 13 H 3.877162 3.668512 4.972066 4.465723 3.629610 14 H 3.797083 3.726655 4.693523 4.190408 4.161961 15 H 3.322758 2.366317 4.055383 2.322125 2.638118 16 H 3.432866 2.450505 4.410246 3.015499 1.986678 11 12 13 14 15 11 C 0.000000 12 C 1.397103 0.000000 13 H 1.103502 2.118595 0.000000 14 H 1.092921 2.223540 1.860106 0.000000 15 H 2.216625 1.095855 3.109594 2.671585 0.000000 16 H 2.119284 1.104213 2.341606 3.120723 1.854658 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687801 -1.565670 -0.092155 2 6 0 1.487836 -0.450911 -0.042887 3 1 0 0.937120 -2.336205 0.664567 4 1 0 0.202870 -1.978652 -0.980804 5 1 0 2.505721 -0.681844 0.364250 6 6 0 1.243863 0.907642 -0.015558 7 6 0 0.110471 1.637811 -0.103458 8 1 0 2.074733 1.483602 0.465241 9 1 0 -0.016236 2.366977 0.717765 10 1 0 -0.408051 1.923580 -1.026716 11 6 0 -1.503758 -0.929508 0.104538 12 6 0 -1.711531 0.451794 0.077484 13 1 0 -1.715522 -1.457271 -0.841157 14 1 0 -1.461249 -1.556345 0.998822 15 1 0 -1.930241 1.073355 0.953113 16 1 0 -2.077229 0.855854 -0.882873 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1474301 3.4744660 1.9977632 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.7202982321 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\TS_OPT_HESSIAN\opt hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999708 0.000304 0.001211 0.024140 Ang= 2.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.174603313914 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 1.0082 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012968798 0.003916971 0.000267388 2 6 0.009068841 -0.000989230 -0.012094472 3 1 -0.004483666 -0.000382588 0.000487368 4 1 -0.000512830 0.001612270 0.007435341 5 1 0.003109225 -0.002913536 0.001079375 6 6 0.010765591 0.003373934 -0.026230517 7 6 -0.012280712 0.000939782 0.036589063 8 1 0.001956794 -0.003130369 -0.003115132 9 1 -0.000651328 0.005446709 0.006070833 10 1 -0.004833658 -0.003289801 -0.004174484 11 6 0.011047186 0.019566712 0.026229738 12 6 -0.011088478 -0.021915981 -0.028259315 13 1 0.002140463 -0.001379695 -0.002948277 14 1 0.004584481 0.001766905 0.002789003 15 1 0.001816718 -0.002543317 -0.005201367 16 1 0.002330171 -0.000078766 0.001075455 ------------------------------------------------------------------- Cartesian Forces: Max 0.036589063 RMS 0.010843574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037819083 RMS 0.006329009 Search for a saddle point. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09848 -0.01343 -0.01077 -0.00422 0.00110 Eigenvalues --- 0.00489 0.00623 0.01087 0.01131 0.01421 Eigenvalues --- 0.01443 0.01977 0.02379 0.02643 0.02952 Eigenvalues --- 0.03198 0.03538 0.04252 0.04548 0.04804 Eigenvalues --- 0.05647 0.05795 0.05983 0.06256 0.07178 Eigenvalues --- 0.07515 0.08519 0.09260 0.30926 0.36473 Eigenvalues --- 0.37187 0.37457 0.38151 0.38473 0.38623 Eigenvalues --- 0.39797 0.40025 0.41724 0.41914 0.44032 Eigenvalues --- 0.50327 0.60863 Eigenvectors required to have negative eigenvalues: R11 R4 D39 R1 D36 1 -0.60308 -0.52249 -0.19757 0.16945 -0.15925 D43 D24 D21 R7 A18 1 0.15496 -0.15371 -0.15186 0.14584 0.14170 RFO step: Lambda0=2.774344120D-05 Lambda=-3.14594767D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.555 Iteration 1 RMS(Cart)= 0.06824372 RMS(Int)= 0.00321452 Iteration 2 RMS(Cart)= 0.00324560 RMS(Int)= 0.00134206 Iteration 3 RMS(Cart)= 0.00000546 RMS(Int)= 0.00134205 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00134205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59462 0.00194 0.00000 -0.02678 -0.02685 2.56777 R2 2.09454 -0.00192 0.00000 -0.00470 -0.00470 2.08984 R3 2.06613 0.00091 0.00000 0.00198 0.00198 2.06811 R4 4.32839 -0.00328 0.00000 -0.15131 -0.15119 4.17720 R5 2.11715 0.00003 0.00000 -0.00328 -0.00328 2.11387 R6 2.60887 0.00479 0.00000 0.00543 0.00531 2.61419 R7 2.55319 0.03639 0.00000 0.05959 0.05951 2.61271 R8 2.11552 0.00037 0.00000 -0.00323 -0.00323 2.11228 R9 2.08911 0.00236 0.00000 -0.00035 -0.00035 2.08875 R10 2.07262 0.00061 0.00000 -0.00566 -0.00566 2.06696 R11 4.12249 0.00077 0.00000 0.07659 0.07658 4.19907 R12 2.64014 -0.03782 0.00000 -0.03309 -0.03298 2.60716 R13 2.08532 -0.00163 0.00000 0.00108 0.00108 2.08640 R14 2.06532 -0.00024 0.00000 0.00372 0.00372 2.06904 R15 2.07087 -0.00068 0.00000 -0.00369 -0.00369 2.06717 R16 2.08666 -0.00116 0.00000 -0.00097 -0.00097 2.08569 A1 1.99200 -0.00131 0.00000 -0.02387 -0.02611 1.96589 A2 2.20716 0.00223 0.00000 -0.00216 -0.00551 2.20166 A3 1.90597 0.00311 0.00000 0.04404 0.04144 1.94741 A4 1.97369 0.00040 0.00000 0.04651 0.05127 2.02496 A5 1.92802 -0.00382 0.00000 -0.15167 -0.15318 1.77484 A6 1.31846 -0.00175 0.00000 0.07316 0.07476 1.39322 A7 1.95528 0.00289 0.00000 0.00230 0.00247 1.95775 A8 2.34159 -0.00716 0.00000 -0.01845 -0.02000 2.32159 A9 1.93500 0.00409 0.00000 0.02309 0.02414 1.95914 A10 2.31689 -0.00367 0.00000 -0.00175 -0.00320 2.31369 A11 1.96452 -0.00057 0.00000 -0.00929 -0.00900 1.95551 A12 1.95250 0.00437 0.00000 0.01248 0.01365 1.96615 A13 1.98698 0.00142 0.00000 0.01318 0.01421 2.00119 A14 2.20454 0.00022 0.00000 0.02599 0.02302 2.22756 A15 1.98386 -0.00643 0.00000 -0.05496 -0.05475 1.92911 A16 1.98153 -0.00064 0.00000 -0.03100 -0.02934 1.95218 A17 1.77343 0.00174 0.00000 0.08618 0.08745 1.86088 A18 1.38637 0.00303 0.00000 -0.04606 -0.04614 1.34023 A19 1.99899 0.00824 0.00000 -0.00094 -0.00195 1.99705 A20 1.54798 -0.00427 0.00000 -0.01533 -0.01429 1.53369 A21 1.44421 -0.00315 0.00000 0.04441 0.04406 1.48827 A22 2.01276 -0.00089 0.00000 -0.01217 -0.01248 2.00029 A23 2.20023 -0.00023 0.00000 -0.00247 -0.00264 2.19759 A24 2.02016 0.00074 0.00000 0.00492 0.00494 2.02511 A25 1.99864 0.00465 0.00000 0.01580 0.01488 2.01352 A26 1.49532 -0.00117 0.00000 -0.02320 -0.02195 1.47337 A27 1.57632 -0.00256 0.00000 -0.04390 -0.04420 1.53213 A28 2.18338 -0.00055 0.00000 0.00922 0.00879 2.19217 A29 2.01294 -0.00121 0.00000 0.00788 0.00814 2.02109 A30 2.00567 0.00135 0.00000 0.00338 0.00227 2.00793 D1 0.48319 -0.00062 0.00000 0.07208 0.07189 0.55508 D2 -2.27830 -0.00137 0.00000 0.04126 0.04152 -2.23679 D3 -2.13325 -0.00351 0.00000 0.01413 0.01304 -2.12021 D4 1.38844 -0.00427 0.00000 -0.01668 -0.01733 1.37111 D5 2.65055 -0.00417 0.00000 -0.11027 -0.11203 2.53851 D6 -0.11095 -0.00492 0.00000 -0.14109 -0.14241 -0.25336 D7 0.12896 0.00526 0.00000 0.08122 0.08227 0.21123 D8 2.17761 0.00385 0.00000 0.05970 0.06089 2.23850 D9 -2.07816 0.00553 0.00000 0.06311 0.06401 -2.01415 D10 2.33346 0.00312 0.00000 -0.02482 -0.02262 2.31084 D11 -1.90108 0.00171 0.00000 -0.04634 -0.04400 -1.94507 D12 0.12634 0.00339 0.00000 -0.04292 -0.04088 0.08546 D13 -2.03631 0.00355 0.00000 0.06884 0.06603 -1.97028 D14 0.01234 0.00214 0.00000 0.04732 0.04465 0.05699 D15 2.03976 0.00383 0.00000 0.05074 0.04777 2.08753 D16 -0.07631 0.00052 0.00000 0.09016 0.08813 0.01182 D17 2.69785 0.00203 0.00000 0.09755 0.09587 2.79372 D18 -2.84097 -0.00007 0.00000 0.06274 0.06113 -2.77984 D19 -0.06681 0.00144 0.00000 0.07013 0.06887 0.00206 D20 2.22667 0.00324 0.00000 0.10592 0.10553 2.33220 D21 -1.43747 0.00529 0.00000 0.11438 0.11465 -1.32282 D22 0.20700 0.00451 0.00000 0.02342 0.02155 0.22854 D23 -0.54938 0.00251 0.00000 0.10197 0.10133 -0.44805 D24 2.06967 0.00456 0.00000 0.11043 0.11045 2.18011 D25 -2.56905 0.00377 0.00000 0.01947 0.01734 -2.55171 D26 -0.12456 -0.00426 0.00000 -0.05227 -0.05259 -0.17715 D27 2.08882 -0.00433 0.00000 -0.04988 -0.05043 2.03840 D28 -2.18782 -0.00273 0.00000 -0.04227 -0.04227 -2.23009 D29 -2.26658 -0.00373 0.00000 -0.09562 -0.09609 -2.36267 D30 -0.05319 -0.00380 0.00000 -0.09323 -0.09393 -0.14712 D31 1.95335 -0.00220 0.00000 -0.08562 -0.08577 1.86757 D32 2.05998 -0.00331 0.00000 -0.04688 -0.04543 2.01456 D33 -2.00982 -0.00337 0.00000 -0.04449 -0.04327 -2.05308 D34 -0.00328 -0.00178 0.00000 -0.03688 -0.03511 -0.03839 D35 -0.02100 0.00022 0.00000 0.00311 0.00483 -0.01618 D36 -1.81278 -0.00166 0.00000 0.01619 0.01724 -1.79554 D37 1.77428 -0.00093 0.00000 -0.03779 -0.03697 1.73731 D38 -1.78117 0.00131 0.00000 0.02939 0.03030 -1.75087 D39 2.71024 -0.00057 0.00000 0.04247 0.04272 2.75295 D40 0.01411 0.00016 0.00000 -0.01152 -0.01150 0.00262 D41 1.71122 0.00247 0.00000 0.06161 0.06222 1.77344 D42 -0.08056 0.00059 0.00000 0.07469 0.07463 -0.00593 D43 -2.77668 0.00132 0.00000 0.02071 0.02042 -2.75626 Item Value Threshold Converged? Maximum Force 0.037819 0.000450 NO RMS Force 0.006329 0.000300 NO Maximum Displacement 0.285162 0.001800 NO RMS Displacement 0.068927 0.001200 NO Predicted change in Energy=-1.275761D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049675 -1.578833 -1.688340 2 6 0 0.834507 -0.483164 -1.515434 3 1 0 0.518515 -2.339763 -2.339632 4 1 0 -1.042641 -1.606642 -1.626916 5 1 0 1.465657 -0.269944 -2.414032 6 6 0 1.275803 0.193970 -0.392735 7 6 0 1.082589 -0.013211 0.960516 8 1 0 2.175182 0.821810 -0.608023 9 1 0 2.000333 0.053437 1.572919 10 1 0 0.184972 0.201464 1.547515 11 6 0 -0.206856 -2.701075 0.198714 12 6 0 0.220218 -2.028398 1.325012 13 1 0 -1.296592 -2.662341 0.025629 14 1 0 0.332485 -3.505447 -0.312052 15 1 0 1.155263 -2.214177 1.861477 16 1 0 -0.569256 -1.536110 1.918762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358805 0.000000 3 H 1.105896 2.055752 0.000000 4 H 1.094396 2.190507 1.866183 0.000000 5 H 2.060297 1.118611 2.277446 2.949215 0.000000 6 C 2.514918 1.383367 3.283854 3.184430 2.082524 7 C 3.245693 2.532336 4.077008 3.708157 3.405910 8 H 3.383482 2.079365 3.967185 4.158113 2.226437 9 H 4.135841 3.344400 4.819880 4.717467 4.035620 10 H 3.695744 3.205038 4.656071 3.853997 4.190016 11 C 2.210477 2.990297 2.664566 2.286755 3.941337 12 C 3.051472 3.291387 3.689924 3.238297 4.315521 13 H 2.433950 3.415446 2.998854 1.977346 4.393805 14 H 2.384531 3.291557 2.346168 2.687992 4.021302 15 H 3.771894 3.808256 4.250945 4.167585 4.707054 16 H 3.660067 3.856546 4.468000 3.577835 4.951480 6 7 8 9 10 6 C 0.000000 7 C 1.382585 0.000000 8 H 1.117772 2.085985 0.000000 9 H 2.099640 1.105321 2.318939 0.000000 10 H 2.225879 1.093787 2.998685 1.821564 0.000000 11 C 3.305961 3.076951 4.328470 3.787804 3.224520 12 C 3.000639 2.222053 3.960075 2.750328 2.241213 13 H 3.866621 3.681360 4.959238 4.543047 3.565466 14 H 3.818645 3.791807 4.712566 4.358955 4.149812 15 H 3.300783 2.379341 4.044240 2.437105 2.622090 16 H 3.426432 2.442550 4.413204 3.041226 1.930246 11 12 13 14 15 11 C 0.000000 12 C 1.379650 0.000000 13 H 1.104076 2.095470 0.000000 14 H 1.094891 2.207772 1.865141 0.000000 15 H 2.203910 1.093900 3.095607 2.658678 0.000000 16 H 2.108801 1.103701 2.319778 3.109334 1.853920 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350180 -1.622926 -0.140352 2 6 0 1.363144 -0.727061 -0.007387 3 1 0 0.338199 -2.375276 0.670099 4 1 0 -0.130528 -1.919342 -1.077773 5 1 0 2.266364 -1.179393 0.473115 6 6 0 1.406053 0.655640 -0.005869 7 6 0 0.424750 1.621887 -0.128144 8 1 0 2.337078 1.045921 0.474014 9 1 0 0.490357 2.441829 0.610182 10 1 0 -0.095125 1.934292 -1.038366 11 6 0 -1.624039 -0.661179 0.112060 12 6 0 -1.591950 0.718069 0.103278 13 1 0 -1.924289 -1.120174 -0.846146 14 1 0 -1.718667 -1.295722 0.999295 15 1 0 -1.662315 1.362318 0.984533 16 1 0 -1.869903 1.198962 -0.850472 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1530611 3.5233066 2.0224590 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.0143070155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\TS_OPT_HESSIAN\opt hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995614 -0.000977 0.000135 0.093552 Ang= -10.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.167017680260 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 1.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018713873 -0.014220179 -0.001497551 2 6 0.018496680 0.015784817 0.000304688 3 1 -0.008617192 -0.001905547 -0.005691942 4 1 -0.000162655 0.001380419 0.005166155 5 1 0.004251088 -0.001065155 0.002118584 6 6 0.006823855 -0.000297485 0.009857373 7 6 -0.006612881 0.007610845 -0.005347504 8 1 0.001227203 -0.002917478 0.000030399 9 1 -0.001016490 0.001852428 0.001835207 10 1 -0.005402854 -0.000395697 -0.006480360 11 6 0.003890279 0.009767998 0.012971937 12 6 -0.002939096 -0.009169308 -0.011820992 13 1 0.000639434 -0.004240392 -0.002727550 14 1 0.003847001 0.001543686 0.002913341 15 1 0.002680606 -0.002723705 -0.003860760 16 1 0.001608896 -0.001005247 0.002228976 ------------------------------------------------------------------- Cartesian Forces: Max 0.018713873 RMS 0.006881071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026052320 RMS 0.004152672 Search for a saddle point. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09820 -0.01191 -0.00571 -0.00228 0.00445 Eigenvalues --- 0.00561 0.00643 0.01085 0.01195 0.01434 Eigenvalues --- 0.01440 0.01968 0.02349 0.02629 0.02954 Eigenvalues --- 0.03285 0.03631 0.04225 0.04529 0.04833 Eigenvalues --- 0.05598 0.05785 0.06047 0.06215 0.07094 Eigenvalues --- 0.07531 0.08520 0.09258 0.30889 0.36899 Eigenvalues --- 0.37183 0.37864 0.38332 0.38479 0.38623 Eigenvalues --- 0.39855 0.40117 0.41731 0.41915 0.45962 Eigenvalues --- 0.51195 0.60630 Eigenvectors required to have negative eigenvalues: R11 R4 D39 R1 D36 1 -0.60088 -0.52583 -0.19786 0.16735 -0.16105 D24 D21 D43 R7 R12 1 -0.15549 -0.15539 0.15516 0.14771 0.14075 RFO step: Lambda0=1.538994822D-05 Lambda=-2.83781744D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.891 Iteration 1 RMS(Cart)= 0.11589678 RMS(Int)= 0.01047115 Iteration 2 RMS(Cart)= 0.01171341 RMS(Int)= 0.00295790 Iteration 3 RMS(Cart)= 0.00012296 RMS(Int)= 0.00295619 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00295619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56777 0.02605 0.00000 0.07559 0.07464 2.64241 R2 2.08984 0.00101 0.00000 -0.00075 -0.00075 2.08909 R3 2.06811 0.00042 0.00000 0.00338 0.00338 2.07149 R4 4.17720 -0.00092 0.00000 -0.13897 -0.13710 4.04010 R5 2.11387 0.00049 0.00000 -0.00230 -0.00230 2.11157 R6 2.61419 0.00095 0.00000 -0.00460 -0.00598 2.60821 R7 2.61271 -0.00850 0.00000 -0.04951 -0.05019 2.56252 R8 2.11228 -0.00066 0.00000 -0.00240 -0.00240 2.10988 R9 2.08875 0.00028 0.00000 0.00119 0.00119 2.08995 R10 2.06696 0.00088 0.00000 0.00059 0.00059 2.06755 R11 4.19907 0.00263 0.00000 0.10930 0.10858 4.30765 R12 2.60716 -0.01658 0.00000 -0.09618 -0.09485 2.51231 R13 2.08640 -0.00035 0.00000 0.00377 0.00377 2.09018 R14 2.06904 -0.00060 0.00000 0.00249 0.00249 2.07153 R15 2.06717 0.00086 0.00000 0.00504 0.00504 2.07221 R16 2.08569 -0.00040 0.00000 0.00310 0.00310 2.08879 A1 1.96589 0.00212 0.00000 0.03678 0.03789 2.00378 A2 2.20166 0.00068 0.00000 -0.01041 -0.01123 2.19043 A3 1.94741 -0.00448 0.00000 0.00321 -0.00402 1.94339 A4 2.02496 -0.00220 0.00000 -0.05737 -0.05847 1.96649 A5 1.77484 0.00072 0.00000 -0.00792 -0.00618 1.76866 A6 1.39322 0.00213 0.00000 0.05771 0.06143 1.45465 A7 1.95775 0.00304 0.00000 0.02569 0.02871 1.98646 A8 2.32159 -0.00274 0.00000 -0.03035 -0.03871 2.28287 A9 1.95914 -0.00021 0.00000 0.00902 0.01349 1.97263 A10 2.31369 -0.00153 0.00000 -0.01935 -0.02752 2.28616 A11 1.95551 0.00094 0.00000 0.01171 0.01339 1.96890 A12 1.96615 0.00080 0.00000 0.02868 0.03245 1.99860 A13 2.00119 -0.00144 0.00000 0.00089 -0.00582 1.99537 A14 2.22756 -0.00054 0.00000 0.00498 0.00642 2.23398 A15 1.92911 0.00150 0.00000 -0.04494 -0.05503 1.87407 A16 1.95218 0.00172 0.00000 0.03903 0.04064 1.99283 A17 1.86088 -0.00223 0.00000 -0.09437 -0.08983 1.77106 A18 1.34023 0.00152 0.00000 0.05565 0.05651 1.39674 A19 1.99705 0.00196 0.00000 0.00681 0.00290 1.99994 A20 1.53369 -0.00130 0.00000 -0.03115 -0.03040 1.50329 A21 1.48827 0.00005 0.00000 -0.00498 -0.00242 1.48585 A22 2.00029 0.00015 0.00000 0.04279 0.04298 2.04327 A23 2.19759 -0.00052 0.00000 0.00167 0.00173 2.19932 A24 2.02511 0.00006 0.00000 -0.03829 -0.03850 1.98661 A25 2.01352 0.00343 0.00000 -0.00014 -0.00668 2.00685 A26 1.47337 -0.00129 0.00000 -0.01054 -0.00822 1.46516 A27 1.53213 -0.00070 0.00000 -0.00371 -0.00052 1.53161 A28 2.19217 0.00026 0.00000 0.01399 0.01585 2.20801 A29 2.02109 -0.00179 0.00000 -0.00229 -0.00362 2.01747 A30 2.00793 0.00104 0.00000 -0.00714 -0.00722 2.00071 D1 0.55508 -0.00305 0.00000 -0.18368 -0.18416 0.37092 D2 -2.23679 -0.00361 0.00000 -0.20457 -0.20290 -2.43969 D3 -2.12021 -0.00395 0.00000 -0.09530 -0.09821 -2.21842 D4 1.37111 -0.00452 0.00000 -0.11619 -0.11695 1.25416 D5 2.53851 -0.00367 0.00000 -0.16893 -0.17085 2.36766 D6 -0.25336 -0.00424 0.00000 -0.18983 -0.18959 -0.44295 D7 0.21123 0.00362 0.00000 0.17148 0.17227 0.38349 D8 2.23850 0.00351 0.00000 0.20516 0.20585 2.44435 D9 -2.01415 0.00370 0.00000 0.17047 0.17084 -1.84331 D10 2.31084 0.00441 0.00000 0.21158 0.21130 2.52214 D11 -1.94507 0.00430 0.00000 0.24526 0.24488 -1.70020 D12 0.08546 0.00450 0.00000 0.21057 0.20987 0.29533 D13 -1.97028 0.00239 0.00000 0.16189 0.16162 -1.80866 D14 0.05699 0.00228 0.00000 0.19557 0.19520 0.25219 D15 2.08753 0.00247 0.00000 0.16088 0.16019 2.24772 D16 0.01182 -0.00046 0.00000 -0.07431 -0.07796 -0.06614 D17 2.79372 0.00053 0.00000 0.00947 0.00394 2.79767 D18 -2.77984 -0.00150 0.00000 -0.09769 -0.09895 -2.87879 D19 0.00206 -0.00051 0.00000 -0.01391 -0.01705 -0.01499 D20 2.33220 0.00223 0.00000 0.11438 0.10974 2.44194 D21 -1.32282 0.00208 0.00000 0.23045 0.22973 -1.09309 D22 0.22854 0.00503 0.00000 0.27098 0.26336 0.49191 D23 -0.44805 0.00122 0.00000 0.03291 0.02993 -0.41812 D24 2.18011 0.00107 0.00000 0.14898 0.14992 2.33004 D25 -2.55171 0.00402 0.00000 0.18950 0.18355 -2.36816 D26 -0.17715 -0.00506 0.00000 -0.20798 -0.20886 -0.38601 D27 2.03840 -0.00463 0.00000 -0.19767 -0.19673 1.84167 D28 -2.23009 -0.00338 0.00000 -0.20346 -0.20319 -2.43329 D29 -2.36267 -0.00273 0.00000 -0.11765 -0.12231 -2.48497 D30 -0.14712 -0.00230 0.00000 -0.10733 -0.11017 -0.25729 D31 1.86757 -0.00105 0.00000 -0.11312 -0.11664 1.75093 D32 2.01456 -0.00521 0.00000 -0.18545 -0.18635 1.82821 D33 -2.05308 -0.00478 0.00000 -0.17513 -0.17421 -2.22730 D34 -0.03839 -0.00354 0.00000 -0.18093 -0.18068 -0.21907 D35 -0.01618 -0.00034 0.00000 0.00806 0.00677 -0.00941 D36 -1.79554 -0.00157 0.00000 0.01386 0.01379 -1.78175 D37 1.73731 -0.00025 0.00000 0.00203 0.00024 1.73755 D38 -1.75087 0.00011 0.00000 0.01956 0.01953 -1.73133 D39 2.75295 -0.00113 0.00000 0.02536 0.02655 2.77951 D40 0.00262 0.00020 0.00000 0.01353 0.01300 0.01562 D41 1.77344 0.00106 0.00000 0.00795 0.00695 1.78039 D42 -0.00593 -0.00018 0.00000 0.01376 0.01397 0.00805 D43 -2.75626 0.00114 0.00000 0.00192 0.00043 -2.75584 Item Value Threshold Converged? Maximum Force 0.026052 0.000450 NO RMS Force 0.004153 0.000300 NO Maximum Displacement 0.494516 0.001800 NO RMS Displacement 0.122472 0.001200 NO Predicted change in Energy=-2.857206D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020269 -1.551593 -1.612853 2 6 0 0.899539 -0.505640 -1.489618 3 1 0 0.256828 -2.328673 -2.348713 4 1 0 -1.104664 -1.464912 -1.477962 5 1 0 1.571151 -0.388742 -2.374967 6 6 0 1.353868 0.169089 -0.374589 7 6 0 0.999171 0.070525 0.930509 8 1 0 2.320271 0.698937 -0.553208 9 1 0 1.846433 0.131392 1.638728 10 1 0 0.023233 0.275517 1.380593 11 6 0 -0.138679 -2.699936 0.186600 12 6 0 0.269449 -2.060794 1.278566 13 1 0 -1.228742 -2.736755 0.002732 14 1 0 0.429758 -3.455209 -0.368479 15 1 0 1.234212 -2.184764 1.784852 16 1 0 -0.531707 -1.636864 1.911188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398303 0.000000 3 H 1.105498 2.115318 0.000000 4 H 1.096185 2.221973 1.832472 0.000000 5 H 2.113210 1.117394 2.343387 3.020388 0.000000 6 C 2.526321 1.380205 3.367414 3.151471 2.088037 7 C 3.184214 2.489761 4.130439 3.547453 3.385891 8 H 3.415532 2.084790 4.080203 4.155428 2.250118 9 H 4.109720 3.330011 4.947570 4.579401 4.056608 10 H 3.507270 3.101005 4.554569 3.531654 4.116008 11 C 2.137930 2.950007 2.592697 2.286739 3.850553 12 C 2.950173 3.237029 3.637179 3.137149 4.223563 13 H 2.339899 3.425575 2.811182 1.955872 4.359588 14 H 2.318349 3.190236 2.284801 2.747123 3.838228 15 H 3.676823 3.695081 4.249982 4.078539 4.543491 16 H 3.561981 3.859225 4.387157 3.441538 4.934667 6 7 8 9 10 6 C 0.000000 7 C 1.356026 0.000000 8 H 1.116502 2.083656 0.000000 9 H 2.073038 1.105952 2.313269 0.000000 10 H 2.205126 1.094099 3.032368 1.847014 0.000000 11 C 3.282368 3.086027 4.259823 3.750436 3.210165 12 C 2.980145 2.279509 3.895815 2.724385 2.351464 13 H 3.905915 3.702052 4.970768 4.512145 3.541148 14 H 3.740261 3.800317 4.567833 4.347362 4.140391 15 H 3.196580 2.423113 3.868046 2.400156 2.771801 16 H 3.470106 2.494092 4.434297 2.975989 2.060750 11 12 13 14 15 11 C 0.000000 12 C 1.329459 0.000000 13 H 1.106073 2.080685 0.000000 14 H 1.096207 2.163989 1.845154 0.000000 15 H 2.169019 1.096568 3.089787 2.626406 0.000000 16 H 2.063686 1.105342 2.310373 3.070452 1.853274 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061186 -1.602397 -0.232137 2 6 0 1.162001 -0.987223 0.051807 3 1 0 -0.311365 -2.459908 0.419179 4 1 0 -0.520923 -1.677245 -1.224439 5 1 0 1.874508 -1.638253 0.614891 6 6 0 1.517503 0.346252 0.072499 7 6 0 0.810362 1.460209 -0.240323 8 1 0 2.446306 0.537494 0.661846 9 1 0 0.983027 2.315298 0.439486 10 1 0 0.382813 1.736783 -1.208703 11 6 0 -1.702002 -0.287694 0.155189 12 6 0 -1.387974 1.004145 0.153993 13 1 0 -2.151172 -0.697380 -0.768824 14 1 0 -1.869565 -0.909426 1.042343 15 1 0 -1.242209 1.640942 1.034732 16 1 0 -1.623647 1.551949 -0.776679 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2516650 3.5414264 2.0832835 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6355492177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\TS_OPT_HESSIAN\opt hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993708 -0.001063 -0.000502 0.111992 Ang= -12.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.151402564294 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 1.0071 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011065480 0.031531110 -0.012430059 2 6 -0.015643961 -0.030108932 -0.018186613 3 1 -0.002966009 0.001521855 -0.002333514 4 1 0.001280282 0.005014690 0.007125810 5 1 0.000433660 -0.003680245 0.003072844 6 6 0.009374363 0.006465520 -0.004266396 7 6 -0.004381105 0.004493136 0.017158154 8 1 0.001749904 -0.003562148 0.000393078 9 1 -0.003790771 0.004919884 0.004445964 10 1 -0.003558903 -0.005862305 -0.005387873 11 6 -0.013506777 -0.025647284 -0.031241329 12 6 0.009430657 0.017142119 0.040182361 13 1 -0.001023401 -0.004723983 0.000320623 14 1 0.005382955 -0.001104808 0.001902112 15 1 0.002246830 -0.000173869 -0.004389151 16 1 0.003906798 0.003775260 0.003633989 ------------------------------------------------------------------- Cartesian Forces: Max 0.040182361 RMS 0.012450288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044265764 RMS 0.006669175 Search for a saddle point. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09745 -0.01140 -0.00621 0.00083 0.00443 Eigenvalues --- 0.00595 0.00731 0.01147 0.01325 0.01429 Eigenvalues --- 0.01513 0.01963 0.02297 0.02607 0.02966 Eigenvalues --- 0.03250 0.03623 0.04150 0.04436 0.04855 Eigenvalues --- 0.05541 0.05714 0.06125 0.06187 0.06848 Eigenvalues --- 0.07448 0.08451 0.09117 0.31160 0.36948 Eigenvalues --- 0.37199 0.37927 0.38288 0.38487 0.38621 Eigenvalues --- 0.40015 0.40126 0.41752 0.41915 0.46900 Eigenvalues --- 0.50909 0.60283 Eigenvectors required to have negative eigenvalues: R11 R4 D39 D21 R1 1 0.60206 0.52204 0.20079 0.16869 -0.16666 D36 D24 D43 R7 R12 1 0.16458 0.16146 -0.15559 -0.14726 -0.13957 RFO step: Lambda0=2.526070282D-04 Lambda=-3.29235174D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.580 Iteration 1 RMS(Cart)= 0.07947989 RMS(Int)= 0.00360955 Iteration 2 RMS(Cart)= 0.00436266 RMS(Int)= 0.00147177 Iteration 3 RMS(Cart)= 0.00000990 RMS(Int)= 0.00147174 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00147174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64241 -0.02643 0.00000 -0.04363 -0.04336 2.59905 R2 2.08909 -0.00026 0.00000 -0.00274 -0.00274 2.08635 R3 2.07149 0.00001 0.00000 -0.00015 -0.00015 2.07134 R4 4.04010 0.01468 0.00000 0.16204 0.16105 4.20115 R5 2.11157 -0.00256 0.00000 -0.00669 -0.00669 2.10487 R6 2.60821 0.01592 0.00000 0.00348 0.00329 2.61150 R7 2.56252 0.01754 0.00000 0.05980 0.05921 2.62173 R8 2.10988 -0.00024 0.00000 -0.00663 -0.00663 2.10325 R9 2.08995 0.00021 0.00000 -0.00493 -0.00493 2.08502 R10 2.06755 -0.00014 0.00000 0.00194 0.00194 2.06949 R11 4.30765 -0.00296 0.00000 -0.15779 -0.15664 4.15100 R12 2.51231 0.04427 0.00000 0.08928 0.08957 2.60189 R13 2.09018 0.00111 0.00000 -0.00119 -0.00119 2.08898 R14 2.07153 0.00259 0.00000 0.00137 0.00137 2.07290 R15 2.07221 -0.00003 0.00000 -0.00077 -0.00077 2.07144 R16 2.08879 0.00070 0.00000 -0.00190 -0.00190 2.08689 A1 2.00378 -0.00150 0.00000 0.02524 0.02343 2.02721 A2 2.19043 -0.00066 0.00000 0.02058 0.02028 2.21071 A3 1.94339 0.00179 0.00000 -0.03447 -0.03716 1.90624 A4 1.96649 0.00184 0.00000 -0.00534 -0.00639 1.96011 A5 1.76866 -0.00115 0.00000 -0.03628 -0.03301 1.73565 A6 1.45465 0.00021 0.00000 -0.00930 -0.00944 1.44521 A7 1.98646 -0.00268 0.00000 0.02580 0.02759 2.01405 A8 2.28287 0.00330 0.00000 -0.04157 -0.04453 2.23834 A9 1.97263 -0.00003 0.00000 0.02746 0.02794 2.00058 A10 2.28616 0.00204 0.00000 0.00407 0.00022 2.28638 A11 1.96890 -0.00039 0.00000 0.01451 0.01662 1.98552 A12 1.99860 -0.00132 0.00000 -0.01105 -0.00998 1.98862 A13 1.99537 0.00219 0.00000 0.00522 0.00616 2.00153 A14 2.23398 -0.00126 0.00000 -0.04783 -0.05024 2.18374 A15 1.87407 -0.00266 0.00000 0.00755 0.00549 1.87956 A16 1.99283 -0.00028 0.00000 0.02501 0.02528 2.01810 A17 1.77106 -0.00001 0.00000 -0.03571 -0.03607 1.73499 A18 1.39674 0.00072 0.00000 0.07086 0.07463 1.47137 A19 1.99994 -0.00365 0.00000 -0.03280 -0.03652 1.96342 A20 1.50329 0.00328 0.00000 0.02274 0.02461 1.52790 A21 1.48585 0.00232 0.00000 0.03777 0.03864 1.52450 A22 2.04327 -0.00122 0.00000 -0.01977 -0.02021 2.02305 A23 2.19932 -0.00020 0.00000 -0.00558 -0.00442 2.19491 A24 1.98661 0.00098 0.00000 0.01839 0.01766 2.00426 A25 2.00685 -0.00380 0.00000 -0.00483 -0.00609 2.00076 A26 1.46516 0.00217 0.00000 0.02363 0.02517 1.49033 A27 1.53161 -0.00170 0.00000 -0.02180 -0.02219 1.50941 A28 2.20801 -0.00073 0.00000 -0.01612 -0.01701 2.19100 A29 2.01747 0.00268 0.00000 0.00794 0.00880 2.02627 A30 2.00071 -0.00085 0.00000 0.00945 0.00959 2.01031 D1 0.37092 -0.00210 0.00000 -0.03511 -0.03322 0.33770 D2 -2.43969 -0.00420 0.00000 -0.08820 -0.08604 -2.52573 D3 -2.21842 -0.00197 0.00000 -0.11762 -0.11779 -2.33621 D4 1.25416 -0.00406 0.00000 -0.17071 -0.17062 1.08354 D5 2.36766 -0.00330 0.00000 -0.08881 -0.08577 2.28189 D6 -0.44295 -0.00539 0.00000 -0.14190 -0.13859 -0.58153 D7 0.38349 0.00367 0.00000 0.13700 0.13742 0.52091 D8 2.44435 0.00328 0.00000 0.12048 0.12046 2.56481 D9 -1.84331 0.00360 0.00000 0.13198 0.13231 -1.71100 D10 2.52214 0.00209 0.00000 0.12850 0.12954 2.65167 D11 -1.70020 0.00171 0.00000 0.11198 0.11258 -1.58762 D12 0.29533 0.00203 0.00000 0.12348 0.12443 0.41976 D13 -1.80866 0.00406 0.00000 0.12312 0.12353 -1.68513 D14 0.25219 0.00368 0.00000 0.10660 0.10658 0.35877 D15 2.24772 0.00399 0.00000 0.11810 0.11843 2.36615 D16 -0.06614 0.00111 0.00000 0.01650 0.01912 -0.04701 D17 2.79767 0.00237 0.00000 0.04983 0.05208 2.84974 D18 -2.87879 -0.00057 0.00000 -0.03614 -0.03344 -2.91223 D19 -0.01499 0.00069 0.00000 -0.00282 -0.00048 -0.01547 D20 2.44194 0.00405 0.00000 0.09525 0.09529 2.53723 D21 -1.09309 0.00611 0.00000 0.04803 0.04960 -1.04348 D22 0.49191 0.00455 0.00000 0.13126 0.13251 0.62442 D23 -0.41812 0.00265 0.00000 0.05824 0.05894 -0.35919 D24 2.33004 0.00470 0.00000 0.01101 0.01326 2.34329 D25 -2.36816 0.00315 0.00000 0.09424 0.09616 -2.27200 D26 -0.38601 -0.00110 0.00000 -0.08575 -0.08483 -0.47084 D27 1.84167 -0.00167 0.00000 -0.09302 -0.09259 1.74908 D28 -2.43329 -0.00250 0.00000 -0.08272 -0.08260 -2.51589 D29 -2.48497 -0.00245 0.00000 -0.07763 -0.07690 -2.56187 D30 -0.25729 -0.00303 0.00000 -0.08490 -0.08465 -0.34195 D31 1.75093 -0.00385 0.00000 -0.07459 -0.07466 1.67627 D32 1.82821 -0.00227 0.00000 -0.11739 -0.11564 1.71257 D33 -2.22730 -0.00284 0.00000 -0.12466 -0.12340 -2.35069 D34 -0.21907 -0.00367 0.00000 -0.11435 -0.11341 -0.33247 D35 -0.00941 0.00126 0.00000 -0.02029 -0.01863 -0.02804 D36 -1.78175 0.00192 0.00000 -0.03899 -0.03772 -1.81947 D37 1.73755 -0.00151 0.00000 -0.04567 -0.04475 1.69280 D38 -1.73133 -0.00003 0.00000 -0.01869 -0.01766 -1.74899 D39 2.77951 0.00063 0.00000 -0.03739 -0.03675 2.74276 D40 0.01562 -0.00280 0.00000 -0.04407 -0.04378 -0.02816 D41 1.78039 0.00127 0.00000 0.00085 0.00113 1.78152 D42 0.00805 0.00193 0.00000 -0.01786 -0.01796 -0.00992 D43 -2.75584 -0.00150 0.00000 -0.02453 -0.02499 -2.78083 Item Value Threshold Converged? Maximum Force 0.044266 0.000450 NO RMS Force 0.006669 0.000300 NO Maximum Displacement 0.268116 0.001800 NO RMS Displacement 0.080143 0.001200 NO Predicted change in Energy=-2.058017D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052857 -1.471705 -1.648376 2 6 0 0.939173 -0.526725 -1.527982 3 1 0 0.114948 -2.259915 -2.403024 4 1 0 -1.115560 -1.338381 -1.415283 5 1 0 1.629501 -0.445261 -2.398313 6 6 0 1.376863 0.113181 -0.383988 7 6 0 0.932570 0.037044 0.928099 8 1 0 2.368479 0.605772 -0.497160 9 1 0 1.725771 0.131053 1.689256 10 1 0 -0.079602 0.283539 1.265806 11 6 0 -0.095027 -2.726329 0.186440 12 6 0 0.317199 -2.037631 1.305147 13 1 0 -1.188351 -2.810298 0.046455 14 1 0 0.498327 -3.464900 -0.366462 15 1 0 1.291609 -2.144192 1.795797 16 1 0 -0.483187 -1.613676 1.936968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375356 0.000000 3 H 1.104051 2.109263 0.000000 4 H 1.096104 2.212105 1.827294 0.000000 5 H 2.108630 1.113852 2.363655 3.049487 0.000000 6 C 2.480855 1.381947 3.361625 3.063131 2.105515 7 C 3.144139 2.519963 4.128063 3.402656 3.432688 8 H 3.391765 2.094769 4.113743 4.094045 2.294589 9 H 4.107571 3.376690 5.005820 4.457641 4.129120 10 H 3.402066 3.082156 4.468481 3.300314 4.108279 11 C 2.223153 2.974402 2.639499 2.352318 3.854636 12 C 3.029936 3.270521 3.720328 3.153170 4.239504 13 H 2.440006 3.495699 2.828684 2.075696 4.417078 14 H 2.433092 3.190039 2.397197 2.868229 3.811325 15 H 3.757946 3.713209 4.362112 4.093266 4.537742 16 H 3.613867 3.900058 4.428422 3.422466 4.962188 6 7 8 9 10 6 C 0.000000 7 C 1.387359 0.000000 8 H 1.112994 2.101583 0.000000 9 H 2.102474 1.103344 2.327842 0.000000 10 H 2.207291 1.095125 3.033972 1.860627 0.000000 11 C 3.248794 3.040105 4.199889 3.706534 3.197589 12 C 2.932926 2.196616 3.800479 2.614346 2.355171 13 H 3.913097 3.658272 4.961460 4.454486 3.505420 14 H 3.684400 3.758732 4.481620 4.320125 4.129056 15 H 3.139183 2.374784 3.738931 2.318747 2.838132 16 H 3.439281 2.397303 4.356940 2.825763 2.052502 11 12 13 14 15 11 C 0.000000 12 C 1.376859 0.000000 13 H 1.105443 2.109028 0.000000 14 H 1.096931 2.205489 1.855772 0.000000 15 H 2.202651 1.096161 3.107104 2.654982 0.000000 16 H 2.110217 1.104334 2.345890 3.113871 1.857762 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.452706 -1.549737 -0.296965 2 6 0 1.410280 -0.646597 0.101775 3 1 0 0.411685 -2.496985 0.268689 4 1 0 0.019614 -1.644690 -1.299392 5 1 0 2.245450 -1.070719 0.704499 6 6 0 1.331041 0.732978 0.118221 7 6 0 0.321997 1.591682 -0.293147 8 1 0 2.109202 1.219409 0.747989 9 1 0 0.216845 2.504807 0.317192 10 1 0 -0.075797 1.654223 -1.311551 11 6 0 -1.561110 -0.745069 0.192383 12 6 0 -1.599752 0.630955 0.164021 13 1 0 -1.933673 -1.257572 -0.713455 14 1 0 -1.534163 -1.367105 1.095491 15 1 0 -1.617499 1.286044 1.042720 16 1 0 -1.972640 1.087315 -0.769919 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1985304 3.5475634 2.1014047 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.4566930781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\TS_OPT_HESSIAN\opt hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989941 0.001879 0.001687 -0.141461 Ang= 16.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.138787091331 A.U. after 15 cycles NFock= 14 Conv=0.20D-08 -V/T= 1.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004735691 0.003582934 -0.007068341 2 6 -0.004859737 -0.012340990 -0.006647806 3 1 -0.002627594 0.001293802 -0.002703779 4 1 0.002590190 0.003651844 0.008884470 5 1 0.001394455 -0.002730888 0.002908531 6 6 0.003951911 0.007858142 0.024675939 7 6 0.003248440 0.006580254 -0.019381875 8 1 0.001827523 -0.003469647 0.000131677 9 1 -0.003845282 0.004581876 0.003153991 10 1 -0.001998412 -0.004625230 -0.004113575 11 6 0.001502631 0.005563706 0.011915999 12 6 -0.005963140 -0.008332840 -0.009342422 13 1 0.002095295 -0.001740988 -0.003048536 14 1 0.003723303 0.003749584 0.002557127 15 1 0.001174684 -0.002655637 -0.004528502 16 1 0.002521426 -0.000965921 0.002607101 ------------------------------------------------------------------- Cartesian Forces: Max 0.024675939 RMS 0.006644168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017224618 RMS 0.003406645 Search for a saddle point. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09672 -0.01049 -0.00585 0.00123 0.00440 Eigenvalues --- 0.00629 0.00742 0.01141 0.01326 0.01444 Eigenvalues --- 0.01766 0.01977 0.02286 0.02612 0.02937 Eigenvalues --- 0.03274 0.03595 0.04120 0.04530 0.05119 Eigenvalues --- 0.05471 0.05753 0.06139 0.06297 0.06693 Eigenvalues --- 0.07557 0.08403 0.09070 0.32606 0.36999 Eigenvalues --- 0.37248 0.38066 0.38343 0.38514 0.38620 Eigenvalues --- 0.40055 0.40162 0.41775 0.41934 0.48058 Eigenvalues --- 0.51081 0.60258 Eigenvectors required to have negative eigenvalues: R11 R4 D39 D21 R1 1 0.58198 0.54207 0.19563 0.17268 -0.17116 D4 D24 D36 D43 R7 1 -0.16164 0.15987 0.15985 -0.15860 -0.14117 RFO step: Lambda0=1.055592424D-03 Lambda=-2.41337636D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.725 Iteration 1 RMS(Cart)= 0.10201453 RMS(Int)= 0.00507976 Iteration 2 RMS(Cart)= 0.00624818 RMS(Int)= 0.00184997 Iteration 3 RMS(Cart)= 0.00001569 RMS(Int)= 0.00184991 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00184991 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59905 -0.00493 0.00000 -0.00043 -0.00206 2.59698 R2 2.08635 0.00053 0.00000 -0.00421 -0.00421 2.08215 R3 2.07134 -0.00018 0.00000 -0.00064 -0.00064 2.07070 R4 4.20115 -0.00130 0.00000 -0.11677 -0.11682 4.08433 R5 2.10487 -0.00161 0.00000 -0.00580 -0.00580 2.09907 R6 2.61150 0.00962 0.00000 0.03251 0.03151 2.64301 R7 2.62173 -0.01722 0.00000 -0.05835 -0.05789 2.56384 R8 2.10325 0.00008 0.00000 -0.00364 -0.00364 2.09961 R9 2.08502 -0.00020 0.00000 0.00121 0.00121 2.08623 R10 2.06949 -0.00046 0.00000 0.00534 0.00534 2.07483 R11 4.15100 0.00397 0.00000 -0.14156 -0.14065 4.01035 R12 2.60189 -0.01547 0.00000 -0.05530 -0.05440 2.54749 R13 2.08898 -0.00155 0.00000 -0.00354 -0.00354 2.08544 R14 2.07290 -0.00180 0.00000 -0.00148 -0.00148 2.07142 R15 2.07144 -0.00072 0.00000 0.00589 0.00589 2.07733 R16 2.08689 -0.00071 0.00000 0.00083 0.00083 2.08772 A1 2.02721 -0.00012 0.00000 -0.01640 -0.01578 2.01142 A2 2.21071 -0.00080 0.00000 -0.02175 -0.02150 2.18920 A3 1.90624 -0.00372 0.00000 -0.09325 -0.09798 1.80826 A4 1.96011 0.00182 0.00000 0.05270 0.05162 2.01173 A5 1.73565 0.00165 0.00000 0.02443 0.02576 1.76142 A6 1.44521 0.00067 0.00000 0.05411 0.05268 1.49789 A7 2.01405 -0.00089 0.00000 0.01258 0.01523 2.02928 A8 2.23834 0.00205 0.00000 0.01973 0.01423 2.25257 A9 2.00058 -0.00088 0.00000 -0.02248 -0.02075 1.97983 A10 2.28638 -0.00370 0.00000 -0.08755 -0.09032 2.19606 A11 1.98552 0.00163 0.00000 0.02464 0.02605 2.01158 A12 1.98862 0.00204 0.00000 0.06220 0.06328 2.05190 A13 2.00153 -0.00022 0.00000 0.04605 0.04542 2.04695 A14 2.18374 0.00078 0.00000 0.00204 0.00361 2.18734 A15 1.87956 0.00031 0.00000 -0.00083 -0.00650 1.87307 A16 2.01810 -0.00032 0.00000 -0.04926 -0.04934 1.96876 A17 1.73499 0.00016 0.00000 -0.03360 -0.03071 1.70428 A18 1.47137 -0.00103 0.00000 0.02487 0.02656 1.49792 A19 1.96342 0.00149 0.00000 0.02208 0.01790 1.98133 A20 1.52790 -0.00212 0.00000 -0.04276 -0.04294 1.48496 A21 1.52450 0.00012 0.00000 0.02463 0.02854 1.55304 A22 2.02305 0.00072 0.00000 0.01874 0.01954 2.04260 A23 2.19491 -0.00111 0.00000 -0.01845 -0.01912 2.17578 A24 2.00426 0.00055 0.00000 -0.00381 -0.00359 2.00067 A25 2.00076 0.00018 0.00000 -0.01908 -0.02241 1.97835 A26 1.49033 0.00028 0.00000 0.04966 0.04960 1.53993 A27 1.50941 0.00060 0.00000 0.02093 0.02420 1.53361 A28 2.19100 -0.00046 0.00000 -0.02196 -0.02047 2.17053 A29 2.02627 -0.00058 0.00000 0.01149 0.01015 2.03642 A30 2.01031 0.00075 0.00000 -0.00794 -0.00925 2.00106 D1 0.33770 -0.00157 0.00000 -0.07849 -0.07827 0.25943 D2 -2.52573 -0.00261 0.00000 -0.11923 -0.11837 -2.64410 D3 -2.33621 -0.00441 0.00000 -0.12992 -0.12970 -2.46591 D4 1.08354 -0.00545 0.00000 -0.17066 -0.16980 0.91374 D5 2.28189 -0.00204 0.00000 -0.11916 -0.11573 2.16616 D6 -0.58153 -0.00309 0.00000 -0.15990 -0.15583 -0.73737 D7 0.52091 0.00234 0.00000 0.17852 0.17751 0.69842 D8 2.56481 0.00244 0.00000 0.18370 0.18246 2.74727 D9 -1.71100 0.00313 0.00000 0.18123 0.17920 -1.53179 D10 2.65167 0.00151 0.00000 0.13378 0.13379 2.78546 D11 -1.58762 0.00161 0.00000 0.13896 0.13875 -1.44887 D12 0.41976 0.00230 0.00000 0.13648 0.13549 0.55525 D13 -1.68513 0.00333 0.00000 0.19260 0.19355 -1.49158 D14 0.35877 0.00343 0.00000 0.19778 0.19850 0.55727 D15 2.36615 0.00412 0.00000 0.19530 0.19524 2.56139 D16 -0.04701 0.00051 0.00000 0.02080 0.02262 -0.02439 D17 2.84974 0.00075 0.00000 0.02853 0.02853 2.87828 D18 -2.91223 -0.00052 0.00000 -0.02428 -0.02119 -2.93342 D19 -0.01547 -0.00028 0.00000 -0.01655 -0.01527 -0.03075 D20 2.53723 0.00287 0.00000 0.11298 0.11034 2.64757 D21 -1.04348 0.00338 0.00000 0.09891 0.09832 -0.94516 D22 0.62442 0.00260 0.00000 0.13100 0.12908 0.75350 D23 -0.35919 0.00268 0.00000 0.10944 0.10901 -0.25017 D24 2.34329 0.00319 0.00000 0.09537 0.09699 2.44028 D25 -2.27200 0.00241 0.00000 0.12746 0.12776 -2.14424 D26 -0.47084 -0.00341 0.00000 -0.08416 -0.08668 -0.55752 D27 1.74908 -0.00374 0.00000 -0.08809 -0.09013 1.65895 D28 -2.51589 -0.00309 0.00000 -0.10390 -0.10549 -2.62137 D29 -2.56187 -0.00335 0.00000 -0.11962 -0.12070 -2.68258 D30 -0.34195 -0.00368 0.00000 -0.12354 -0.12416 -0.46610 D31 1.67627 -0.00303 0.00000 -0.13935 -0.13951 1.53676 D32 1.71257 -0.00288 0.00000 -0.07414 -0.07499 1.63757 D33 -2.35069 -0.00321 0.00000 -0.07806 -0.07845 -2.42914 D34 -0.33247 -0.00256 0.00000 -0.09387 -0.09380 -0.42628 D35 -0.02804 -0.00114 0.00000 -0.07416 -0.07767 -0.10570 D36 -1.81947 -0.00139 0.00000 -0.11296 -0.11433 -1.93380 D37 1.69280 -0.00061 0.00000 -0.05288 -0.05523 1.63756 D38 -1.74899 0.00025 0.00000 -0.04363 -0.04489 -1.79388 D39 2.74276 0.00000 0.00000 -0.08243 -0.08155 2.66121 D40 -0.02816 0.00079 0.00000 -0.02235 -0.02246 -0.05062 D41 1.78152 -0.00039 0.00000 -0.03289 -0.03531 1.74621 D42 -0.00992 -0.00064 0.00000 -0.07170 -0.07197 -0.08189 D43 -2.78083 0.00015 0.00000 -0.01161 -0.01288 -2.79371 Item Value Threshold Converged? Maximum Force 0.017225 0.000450 NO RMS Force 0.003407 0.000300 NO Maximum Displacement 0.327541 0.001800 NO RMS Displacement 0.104134 0.001200 NO Predicted change in Energy=-1.822421D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136574 -1.436537 -1.608411 2 6 0 0.944422 -0.595917 -1.492623 3 1 0 -0.058379 -2.195918 -2.402918 4 1 0 -1.156101 -1.209645 -1.277065 5 1 0 1.655568 -0.589170 -2.345890 6 6 0 1.428305 0.066702 -0.359959 7 6 0 0.882013 0.020433 0.881061 8 1 0 2.456205 0.477798 -0.454244 9 1 0 1.562489 0.160506 1.739033 10 1 0 -0.162779 0.254788 1.123937 11 6 0 -0.007877 -2.676420 0.157229 12 6 0 0.355781 -1.999351 1.264763 13 1 0 -1.087871 -2.842976 0.003175 14 1 0 0.643669 -3.362683 -0.396005 15 1 0 1.321888 -2.118385 1.775522 16 1 0 -0.460903 -1.621648 1.905774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374264 0.000000 3 H 1.101824 2.096247 0.000000 4 H 1.095767 2.198938 1.856145 0.000000 5 H 2.115107 1.110782 2.350002 3.071296 0.000000 6 C 2.503439 1.398619 3.391661 3.024781 2.103743 7 C 3.059044 2.453194 4.071986 3.213177 3.373902 8 H 3.423344 2.125225 4.155626 4.071026 2.314684 9 H 4.079552 3.376061 5.033459 4.285428 4.154187 10 H 3.213563 2.965802 4.295994 2.982626 4.007287 11 C 2.161333 2.820883 2.605338 2.350967 3.659135 12 C 2.968889 3.149493 3.696222 3.061097 4.088383 13 H 2.340992 3.378891 2.695889 2.076400 4.257253 14 H 2.405982 2.991324 2.425265 2.941260 3.538130 15 H 3.747404 3.625075 4.401195 4.035409 4.408614 16 H 3.533971 3.817875 4.365392 3.283826 4.860258 6 7 8 9 10 6 C 0.000000 7 C 1.356727 0.000000 8 H 1.111066 2.114310 0.000000 9 H 2.105368 1.103985 2.389533 0.000000 10 H 2.183775 1.097953 3.065855 1.834062 0.000000 11 C 3.139239 2.930675 4.049036 3.607812 3.090388 12 C 2.838768 2.122186 3.674648 2.519138 2.317299 13 H 3.863837 3.584723 4.878242 4.365606 3.421702 14 H 3.518187 3.623973 4.247114 4.220839 4.005831 15 H 3.057158 2.359681 3.605371 2.291848 2.874152 16 H 3.398997 2.355820 4.299637 2.701479 2.054546 11 12 13 14 15 11 C 0.000000 12 C 1.348073 0.000000 13 H 1.103567 2.094622 0.000000 14 H 1.096147 2.167881 1.851397 0.000000 15 H 2.167614 1.099276 3.077854 2.593028 0.000000 16 H 2.091695 1.104775 2.346192 3.090222 1.855278 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.510383 -1.504932 -0.373119 2 6 0 1.375397 -0.569799 0.142514 3 1 0 0.539436 -2.491959 0.115707 4 1 0 0.098992 -1.497962 -1.388704 5 1 0 2.178896 -0.955952 0.805170 6 6 0 1.253530 0.823237 0.169621 7 6 0 0.227533 1.540940 -0.352816 8 1 0 1.945921 1.346238 0.863547 9 1 0 -0.002340 2.512257 0.118867 10 1 0 -0.129911 1.475868 -1.388915 11 6 0 -1.434311 -0.796620 0.249633 12 6 0 -1.571263 0.541916 0.166757 13 1 0 -1.817297 -1.393298 -0.596036 14 1 0 -1.316058 -1.354433 1.185795 15 1 0 -1.652910 1.212151 1.034240 16 1 0 -2.012344 0.938643 -0.765220 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2711194 3.7708531 2.2430893 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9644358077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\TS_OPT_HESSIAN\opt hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999602 0.004715 -0.001169 -0.027807 Ang= 3.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.129330692277 A.U. after 14 cycles NFock= 13 Conv=0.10D-07 -V/T= 1.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002600177 0.008320040 -0.002189341 2 6 0.006269069 0.002590971 -0.003377544 3 1 -0.005701037 -0.000028204 -0.002040582 4 1 0.001723273 0.002361249 0.004410897 5 1 0.000669318 -0.003163129 0.000574461 6 6 0.005532468 -0.004923938 -0.021108023 7 6 -0.007422699 0.010514049 0.023031345 8 1 -0.000653678 -0.002979935 0.000230217 9 1 -0.000839352 0.005036324 0.001427863 10 1 -0.002966198 -0.002546846 -0.005767786 11 6 -0.010815684 -0.018719101 -0.022092325 12 6 0.005821027 0.008991983 0.026778435 13 1 -0.000730249 -0.003646673 -0.001913037 14 1 0.003654782 0.000562929 0.001173168 15 1 0.001398818 -0.001105588 -0.003523557 16 1 0.001459964 -0.001264131 0.004385808 ------------------------------------------------------------------- Cartesian Forces: Max 0.026778435 RMS 0.008359797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030588734 RMS 0.004644151 Search for a saddle point. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.09640 -0.00762 -0.00641 0.00215 0.00431 Eigenvalues --- 0.00633 0.00882 0.01142 0.01376 0.01543 Eigenvalues --- 0.01834 0.01957 0.02264 0.02620 0.02925 Eigenvalues --- 0.03278 0.03648 0.04101 0.04555 0.05101 Eigenvalues --- 0.05439 0.05831 0.06227 0.06354 0.06694 Eigenvalues --- 0.07746 0.08408 0.09024 0.33717 0.37010 Eigenvalues --- 0.37304 0.38027 0.38411 0.38581 0.38645 Eigenvalues --- 0.40045 0.40182 0.41850 0.41997 0.48099 Eigenvalues --- 0.50861 0.60073 Eigenvectors required to have negative eigenvalues: R11 R4 D39 D21 R1 1 0.57733 0.54022 0.19642 0.17621 -0.17238 D4 D36 D24 D43 R7 1 -0.16326 0.16120 0.16031 -0.15940 -0.14717 RFO step: Lambda0=9.711625863D-05 Lambda=-2.29630061D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.734 Iteration 1 RMS(Cart)= 0.09237296 RMS(Int)= 0.01041175 Iteration 2 RMS(Cart)= 0.01029629 RMS(Int)= 0.00184756 Iteration 3 RMS(Cart)= 0.00014079 RMS(Int)= 0.00184173 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00184173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59698 -0.00055 0.00000 0.02347 0.02380 2.62078 R2 2.08215 0.00109 0.00000 0.00110 0.00110 2.08325 R3 2.07070 0.00022 0.00000 0.00534 0.00534 2.07604 R4 4.08433 0.00619 0.00000 -0.10943 -0.10929 3.97504 R5 2.09907 -0.00003 0.00000 -0.00686 -0.00686 2.09222 R6 2.64301 -0.00338 0.00000 -0.02254 -0.02204 2.62096 R7 2.56384 0.02225 0.00000 0.08162 0.08189 2.64573 R8 2.09961 -0.00173 0.00000 -0.00888 -0.00888 2.09073 R9 2.08623 0.00123 0.00000 -0.00310 -0.00310 2.08313 R10 2.07483 0.00100 0.00000 0.00055 0.00055 2.07538 R11 4.01035 0.00790 0.00000 0.09153 0.09103 4.10138 R12 2.54749 0.03059 0.00000 0.09232 0.09179 2.63928 R13 2.08544 0.00153 0.00000 -0.00347 -0.00347 2.08197 R14 2.07142 0.00123 0.00000 -0.00168 -0.00168 2.06974 R15 2.07733 -0.00029 0.00000 -0.00353 -0.00353 2.07380 R16 2.08772 0.00103 0.00000 -0.00189 -0.00189 2.08583 A1 2.01142 -0.00002 0.00000 0.05851 0.05973 2.07116 A2 2.18920 -0.00028 0.00000 -0.03108 -0.03124 2.15796 A3 1.80826 0.00357 0.00000 0.03255 0.02508 1.83334 A4 2.01173 -0.00010 0.00000 -0.04018 -0.04057 1.97116 A5 1.76142 -0.00234 0.00000 -0.03684 -0.03616 1.72526 A6 1.49789 -0.00056 0.00000 0.02234 0.02708 1.52497 A7 2.02928 -0.00065 0.00000 0.02002 0.02070 2.04999 A8 2.25257 -0.00188 0.00000 -0.08890 -0.09179 2.16078 A9 1.97983 0.00269 0.00000 0.07590 0.07764 2.05747 A10 2.19606 0.00426 0.00000 0.01502 0.01165 2.20771 A11 2.01158 -0.00197 0.00000 -0.00186 -0.00155 2.01003 A12 2.05190 -0.00187 0.00000 -0.00020 0.00108 2.05298 A13 2.04695 0.00048 0.00000 -0.00918 -0.00822 2.03873 A14 2.18734 -0.00186 0.00000 -0.02074 -0.02163 2.16571 A15 1.87307 -0.00385 0.00000 -0.08536 -0.08454 1.78852 A16 1.96876 0.00120 0.00000 0.04204 0.04129 2.01005 A17 1.70428 0.00236 0.00000 0.03038 0.03062 1.73490 A18 1.49792 0.00244 0.00000 0.04055 0.03703 1.53495 A19 1.98133 -0.00245 0.00000 -0.06353 -0.06674 1.91459 A20 1.48496 0.00280 0.00000 0.02813 0.03078 1.51574 A21 1.55304 0.00003 0.00000 0.04975 0.04900 1.60204 A22 2.04260 -0.00047 0.00000 -0.00568 -0.00532 2.03727 A23 2.17578 0.00042 0.00000 -0.01465 -0.01360 2.16218 A24 2.00067 0.00004 0.00000 0.01849 0.01730 2.01797 A25 1.97835 -0.00324 0.00000 0.00777 0.00420 1.98255 A26 1.53993 0.00281 0.00000 0.02132 0.02500 1.56493 A27 1.53361 0.00072 0.00000 0.04071 0.04006 1.57367 A28 2.17053 -0.00109 0.00000 -0.03997 -0.04113 2.12940 A29 2.03642 0.00113 0.00000 0.00839 0.00872 2.04515 A30 2.00106 -0.00008 0.00000 0.00512 0.00375 2.00481 D1 0.25943 -0.00234 0.00000 -0.09288 -0.09351 0.16592 D2 -2.64410 -0.00359 0.00000 -0.14321 -0.14238 -2.78648 D3 -2.46591 -0.00121 0.00000 -0.05005 -0.05288 -2.51879 D4 0.91374 -0.00246 0.00000 -0.10038 -0.10175 0.81200 D5 2.16616 -0.00303 0.00000 -0.09282 -0.09473 2.07143 D6 -0.73737 -0.00429 0.00000 -0.14315 -0.14360 -0.88096 D7 0.69842 0.00249 0.00000 0.18641 0.18685 0.88528 D8 2.74727 0.00291 0.00000 0.18453 0.18532 2.93259 D9 -1.53179 0.00277 0.00000 0.19633 0.19822 -1.33358 D10 2.78546 0.00285 0.00000 0.24758 0.24651 3.03198 D11 -1.44887 0.00326 0.00000 0.24570 0.24497 -1.20389 D12 0.55525 0.00312 0.00000 0.25750 0.25787 0.81313 D13 -1.49158 0.00262 0.00000 0.21032 0.20933 -1.28225 D14 0.55727 0.00303 0.00000 0.20844 0.20779 0.76506 D15 2.56139 0.00290 0.00000 0.22023 0.22069 2.78208 D16 -0.02439 -0.00030 0.00000 -0.04214 -0.04608 -0.07048 D17 2.87828 0.00141 0.00000 0.02201 0.01869 2.89697 D18 -2.93342 -0.00117 0.00000 -0.08581 -0.08870 -3.02212 D19 -0.03075 0.00054 0.00000 -0.02166 -0.02393 -0.05468 D20 2.64757 0.00408 0.00000 0.08561 0.08593 2.73350 D21 -0.94516 0.00395 0.00000 0.12862 0.12755 -0.81761 D22 0.75350 0.00343 0.00000 0.10814 0.10527 0.85877 D23 -0.25017 0.00232 0.00000 0.02028 0.02002 -0.23016 D24 2.44028 0.00218 0.00000 0.06328 0.06164 2.50192 D25 -2.14424 0.00167 0.00000 0.04281 0.03936 -2.10488 D26 -0.55752 -0.00054 0.00000 -0.03376 -0.03158 -0.58910 D27 1.65895 -0.00125 0.00000 -0.06552 -0.06369 1.59526 D28 -2.62137 -0.00152 0.00000 -0.06365 -0.06175 -2.68312 D29 -2.68258 -0.00078 0.00000 -0.00733 -0.00656 -2.68914 D30 -0.46610 -0.00149 0.00000 -0.03909 -0.03867 -0.50477 D31 1.53676 -0.00176 0.00000 -0.03721 -0.03673 1.50002 D32 1.63757 -0.00222 0.00000 -0.05371 -0.05372 1.58385 D33 -2.42914 -0.00292 0.00000 -0.08548 -0.08583 -2.51497 D34 -0.42628 -0.00319 0.00000 -0.08360 -0.08389 -0.51017 D35 -0.10570 0.00267 0.00000 -0.06374 -0.06009 -0.16579 D36 -1.93380 0.00217 0.00000 -0.07415 -0.07141 -2.00521 D37 1.63756 0.00226 0.00000 -0.00444 -0.00278 1.63478 D38 -1.79388 0.00085 0.00000 -0.05955 -0.05779 -1.85167 D39 2.66121 0.00036 0.00000 -0.06997 -0.06910 2.59210 D40 -0.05062 0.00045 0.00000 -0.00026 -0.00048 -0.05110 D41 1.74621 0.00091 0.00000 -0.05835 -0.05701 1.68920 D42 -0.08189 0.00042 0.00000 -0.06877 -0.06833 -0.15021 D43 -2.79371 0.00051 0.00000 0.00094 0.00030 -2.79341 Item Value Threshold Converged? Maximum Force 0.030589 0.000450 NO RMS Force 0.004644 0.000300 NO Maximum Displacement 0.391376 0.001800 NO RMS Displacement 0.098317 0.001200 NO Predicted change in Energy=-1.752335D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.144713 -1.396800 -1.530914 2 6 0 1.008887 -0.627594 -1.500856 3 1 0 -0.265487 -2.137666 -2.338278 4 1 0 -1.101882 -1.075566 -1.097851 5 1 0 1.680781 -0.680572 -2.379230 6 6 0 1.473059 0.023211 -0.367438 7 6 0 0.837116 0.081382 0.878502 8 1 0 2.514680 0.390953 -0.429451 9 1 0 1.476962 0.276440 1.754692 10 1 0 -0.227108 0.315158 1.016027 11 6 0 0.037392 -2.717786 0.095907 12 6 0 0.348065 -1.999757 1.252860 13 1 0 -1.024380 -2.964532 -0.063992 14 1 0 0.755550 -3.341686 -0.446856 15 1 0 1.305215 -2.124023 1.775092 16 1 0 -0.494283 -1.689585 1.895166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386858 0.000000 3 H 1.102408 2.146071 0.000000 4 H 1.098593 2.195094 1.834740 0.000000 5 H 2.136598 1.107154 2.431616 3.088878 0.000000 6 C 2.446895 1.386953 3.402373 2.893292 2.141440 7 C 2.992373 2.488674 4.060490 3.000703 3.450386 8 H 3.388458 2.110156 4.215075 3.959414 2.375961 9 H 4.027999 3.411007 5.061268 4.076195 4.248144 10 H 3.069934 2.958237 4.155620 2.677279 4.019862 11 C 2.103501 2.803990 2.520621 2.328066 3.602399 12 C 2.890637 3.146818 3.645783 2.912442 4.087598 13 H 2.320228 3.414679 2.536140 2.154777 4.230213 14 H 2.401715 2.922565 2.463667 3.001524 3.416380 15 H 3.682502 3.613716 4.403079 3.891938 4.413955 16 H 3.456291 3.862682 4.263235 3.115181 4.900967 6 7 8 9 10 6 C 0.000000 7 C 1.400062 0.000000 8 H 1.106369 2.149604 0.000000 9 H 2.137189 1.102343 2.420838 0.000000 10 H 2.211284 1.098243 3.100412 1.857682 0.000000 11 C 3.128721 3.014524 4.009640 3.713398 3.180461 12 C 2.825487 2.170358 3.638665 2.589849 2.397029 13 H 3.905879 3.692026 4.890581 4.479757 3.543790 14 H 3.441461 3.671596 4.126431 4.296287 4.059329 15 H 3.037963 2.426273 3.556391 2.406685 2.978892 16 H 3.453040 2.437736 4.334321 2.787615 2.205281 11 12 13 14 15 11 C 0.000000 12 C 1.396647 0.000000 13 H 1.101731 2.132720 0.000000 14 H 1.095260 2.203600 1.859296 0.000000 15 H 2.186228 1.097408 3.084752 2.592660 0.000000 16 H 2.139441 1.103773 2.396830 3.126754 1.855087 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128601 -1.491237 -0.452371 2 6 0 1.203114 -0.887044 0.183042 3 1 0 -0.140339 -2.522682 -0.171133 4 1 0 -0.214212 -1.218946 -1.459964 5 1 0 1.839508 -1.524323 0.826987 6 6 0 1.397106 0.485322 0.234221 7 6 0 0.613551 1.460996 -0.393693 8 1 0 2.150175 0.826941 0.969228 9 1 0 0.638253 2.473854 0.040669 10 1 0 0.290788 1.410214 -1.442208 11 6 0 -1.571979 -0.499778 0.289082 12 6 0 -1.399816 0.881321 0.172684 13 1 0 -2.137755 -0.998032 -0.514318 14 1 0 -1.517879 -1.044040 1.238000 15 1 0 -1.333976 1.535352 1.051440 16 1 0 -1.798019 1.364172 -0.736494 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2696021 3.7329675 2.2800672 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.7814671139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\TS_OPT_HESSIAN\opt hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992937 -0.010849 0.000388 0.118144 Ang= -13.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.120956583391 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 1.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002595573 -0.003142708 0.002453505 2 6 -0.004501252 -0.003366352 0.003003837 3 1 -0.000058739 0.002286930 -0.001813302 4 1 0.001813814 0.004994383 0.002845833 5 1 0.000908890 -0.001168420 0.002897755 6 6 -0.005129185 0.003271458 0.013344495 7 6 0.006211536 -0.013741252 -0.016316280 8 1 0.000512632 -0.000716595 0.002775108 9 1 -0.002833678 0.003006602 -0.000353124 10 1 0.000747936 -0.002795165 -0.004531538 11 6 -0.000469389 0.017485419 0.004640918 12 6 -0.001208832 -0.001755557 -0.009630834 13 1 -0.000185842 -0.004649801 0.000001326 14 1 0.003061328 -0.000402651 0.004004928 15 1 0.001450162 0.000778700 -0.003484459 16 1 0.002276193 -0.000084992 0.000161833 ------------------------------------------------------------------- Cartesian Forces: Max 0.017485419 RMS 0.005350374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022192559 RMS 0.003646880 Search for a saddle point. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.09648 -0.00709 -0.00281 0.00198 0.00415 Eigenvalues --- 0.00619 0.00965 0.01148 0.01387 0.01557 Eigenvalues --- 0.01906 0.01927 0.02293 0.02633 0.02958 Eigenvalues --- 0.03248 0.03807 0.04050 0.04543 0.05090 Eigenvalues --- 0.05402 0.05847 0.06230 0.06512 0.06954 Eigenvalues --- 0.07923 0.08367 0.09015 0.34307 0.37030 Eigenvalues --- 0.37344 0.37977 0.38434 0.38609 0.38868 Eigenvalues --- 0.40032 0.40195 0.41902 0.42072 0.48367 Eigenvalues --- 0.50615 0.60380 Eigenvectors required to have negative eigenvalues: R11 R4 D39 R1 D21 1 0.57646 0.54345 0.19672 -0.17324 0.17311 D36 D24 D4 D43 R7 1 0.16339 0.16007 -0.15912 -0.15653 -0.14837 RFO step: Lambda0=2.577573275D-05 Lambda=-1.65993615D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10979020 RMS(Int)= 0.01045420 Iteration 2 RMS(Cart)= 0.01291818 RMS(Int)= 0.00223008 Iteration 3 RMS(Cart)= 0.00011629 RMS(Int)= 0.00222760 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00222760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62078 -0.00447 0.00000 -0.00576 -0.00574 2.61504 R2 2.08325 -0.00020 0.00000 0.00048 0.00048 2.08373 R3 2.07604 0.00100 0.00000 0.00388 0.00388 2.07992 R4 3.97504 -0.00361 0.00000 -0.06691 -0.06554 3.90950 R5 2.09222 -0.00169 0.00000 -0.00564 -0.00564 2.08658 R6 2.62096 -0.00420 0.00000 -0.00933 -0.00867 2.61229 R7 2.64573 -0.02219 0.00000 -0.07070 -0.07005 2.57569 R8 2.09073 0.00009 0.00000 -0.00321 -0.00321 2.08752 R9 2.08313 -0.00139 0.00000 -0.00142 -0.00142 2.08171 R10 2.07538 -0.00189 0.00000 -0.00188 -0.00188 2.07350 R11 4.10138 -0.01031 0.00000 -0.04503 -0.04680 4.05458 R12 2.63928 -0.01618 0.00000 0.01346 0.01284 2.65212 R13 2.08197 0.00122 0.00000 0.00792 0.00792 2.08989 R14 2.06974 0.00025 0.00000 0.00589 0.00589 2.07563 R15 2.07380 -0.00048 0.00000 -0.00353 -0.00353 2.07027 R16 2.08583 -0.00167 0.00000 -0.00335 -0.00335 2.08247 A1 2.07116 -0.00070 0.00000 -0.03926 -0.04107 2.03008 A2 2.15796 -0.00176 0.00000 -0.05779 -0.05698 2.10098 A3 1.83334 -0.00360 0.00000 -0.08031 -0.08300 1.75034 A4 1.97116 0.00191 0.00000 0.08680 0.08635 2.05751 A5 1.72526 0.00233 0.00000 -0.02964 -0.03376 1.69150 A6 1.52497 0.00317 0.00000 0.15240 0.15312 1.67809 A7 2.04999 0.00070 0.00000 -0.00065 0.00204 2.05203 A8 2.16078 0.00127 0.00000 0.01725 0.01139 2.17217 A9 2.05747 -0.00185 0.00000 -0.01240 -0.00960 2.04787 A10 2.20771 -0.00345 0.00000 -0.07149 -0.07662 2.13110 A11 2.01003 0.00454 0.00000 0.06224 0.06460 2.07463 A12 2.05298 -0.00113 0.00000 0.00874 0.01138 2.06436 A13 2.03873 -0.00129 0.00000 -0.00852 -0.00675 2.03198 A14 2.16571 -0.00015 0.00000 -0.01863 -0.01877 2.14694 A15 1.78852 0.00315 0.00000 -0.02906 -0.03637 1.75215 A16 2.01005 0.00085 0.00000 0.01338 0.01184 2.02189 A17 1.73490 -0.00045 0.00000 0.05059 0.05394 1.78884 A18 1.53495 -0.00121 0.00000 0.01819 0.01978 1.55473 A19 1.91459 -0.00103 0.00000 0.01606 0.01245 1.92703 A20 1.51574 0.00099 0.00000 0.04845 0.04808 1.56381 A21 1.60204 0.00302 0.00000 0.05510 0.05933 1.66137 A22 2.03727 0.00070 0.00000 0.01712 0.01684 2.05411 A23 2.16218 -0.00231 0.00000 -0.04985 -0.05305 2.10913 A24 2.01797 0.00059 0.00000 -0.01212 -0.01595 2.00202 A25 1.98255 0.00007 0.00000 -0.04015 -0.04781 1.93474 A26 1.56493 -0.00176 0.00000 0.01556 0.01817 1.58310 A27 1.57367 0.00084 0.00000 -0.00889 -0.00634 1.56734 A28 2.12940 0.00133 0.00000 0.02861 0.02921 2.15861 A29 2.04515 -0.00132 0.00000 -0.02950 -0.02975 2.01540 A30 2.00481 0.00045 0.00000 0.01919 0.01882 2.02363 D1 0.16592 -0.00140 0.00000 -0.01927 -0.02093 0.14499 D2 -2.78648 -0.00192 0.00000 -0.04413 -0.04578 -2.83226 D3 -2.51879 -0.00046 0.00000 -0.01458 -0.01485 -2.53365 D4 0.81200 -0.00098 0.00000 -0.03945 -0.03970 0.77229 D5 2.07143 -0.00128 0.00000 -0.12850 -0.12739 1.94404 D6 -0.88096 -0.00180 0.00000 -0.15337 -0.15224 -1.03320 D7 0.88528 0.00054 0.00000 -0.02057 -0.02572 0.85956 D8 2.93259 0.00154 0.00000 0.01784 0.01360 2.94619 D9 -1.33358 0.00199 0.00000 0.00356 -0.00020 -1.33377 D10 3.03198 -0.00054 0.00000 -0.10503 -0.10568 2.92630 D11 -1.20389 0.00045 0.00000 -0.06661 -0.06636 -1.27025 D12 0.81313 0.00091 0.00000 -0.08090 -0.08015 0.73297 D13 -1.28225 0.00190 0.00000 0.00516 0.00475 -1.27750 D14 0.76506 0.00289 0.00000 0.04358 0.04407 0.80913 D15 2.78208 0.00335 0.00000 0.02930 0.03027 2.81235 D16 -0.07048 0.00161 0.00000 0.10323 0.10328 0.03280 D17 2.89697 0.00130 0.00000 0.10210 0.10119 2.99816 D18 -3.02212 0.00083 0.00000 0.07707 0.07732 -2.94480 D19 -0.05468 0.00052 0.00000 0.07594 0.07523 0.02055 D20 2.73350 0.00264 0.00000 0.13057 0.12890 2.86239 D21 -0.81761 0.00112 0.00000 0.09462 0.09518 -0.72244 D22 0.85877 0.00179 0.00000 0.09129 0.08941 0.94818 D23 -0.23016 0.00247 0.00000 0.12729 0.12620 -0.10396 D24 2.50192 0.00095 0.00000 0.09134 0.09248 2.59440 D25 -2.10488 0.00162 0.00000 0.08801 0.08671 -2.01817 D26 -0.58910 -0.00316 0.00000 -0.23920 -0.23806 -0.82716 D27 1.59526 -0.00256 0.00000 -0.21063 -0.21045 1.38481 D28 -2.68312 -0.00212 0.00000 -0.19140 -0.19162 -2.87475 D29 -2.68914 -0.00262 0.00000 -0.23858 -0.23708 -2.92622 D30 -0.50477 -0.00203 0.00000 -0.21002 -0.20947 -0.71424 D31 1.50002 -0.00158 0.00000 -0.19078 -0.19064 1.30938 D32 1.58385 -0.00327 0.00000 -0.25711 -0.25665 1.32720 D33 -2.51497 -0.00267 0.00000 -0.22854 -0.22904 -2.74401 D34 -0.51017 -0.00223 0.00000 -0.20930 -0.21021 -0.72038 D35 -0.16579 -0.00143 0.00000 0.14190 0.13924 -0.02655 D36 -2.00521 0.00003 0.00000 0.13411 0.13482 -1.87038 D37 1.63478 -0.00108 0.00000 0.08866 0.08778 1.72256 D38 -1.85167 -0.00234 0.00000 0.06802 0.06634 -1.78533 D39 2.59210 -0.00088 0.00000 0.06023 0.06192 2.65402 D40 -0.05110 -0.00199 0.00000 0.01478 0.01488 -0.03622 D41 1.68920 0.00045 0.00000 0.19985 0.19624 1.88544 D42 -0.15021 0.00191 0.00000 0.19206 0.19182 0.04161 D43 -2.79341 0.00080 0.00000 0.14661 0.14478 -2.64863 Item Value Threshold Converged? Maximum Force 0.022193 0.000450 NO RMS Force 0.003647 0.000300 NO Maximum Displacement 0.398776 0.001800 NO RMS Displacement 0.117464 0.001200 NO Predicted change in Energy=-1.233889D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189728 -1.346881 -1.501558 2 6 0 1.027367 -0.692032 -1.432191 3 1 0 -0.296468 -2.096558 -2.303089 4 1 0 -1.103674 -0.864543 -1.122771 5 1 0 1.744669 -0.858006 -2.255067 6 6 0 1.480196 0.001877 -0.325680 7 6 0 0.762209 0.069101 0.830924 8 1 0 2.520279 0.373992 -0.318402 9 1 0 1.308120 0.401346 1.728199 10 1 0 -0.325311 0.213384 0.851886 11 6 0 0.020228 -2.683601 0.063407 12 6 0 0.457900 -2.018968 1.219417 13 1 0 -1.055460 -2.929062 -0.012150 14 1 0 0.686481 -3.367864 -0.479110 15 1 0 1.472858 -2.105722 1.622584 16 1 0 -0.329813 -1.764887 1.946982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383821 0.000000 3 H 1.102660 2.117474 0.000000 4 H 1.100649 2.160286 1.887483 0.000000 5 H 2.132761 1.104171 2.388003 3.065158 0.000000 6 C 2.447547 1.382364 3.386755 2.839440 2.128821 7 C 2.889925 2.402357 3.953848 2.858345 3.368693 8 H 3.421316 2.146094 4.239889 3.913312 2.422820 9 H 3.966255 3.355945 5.006547 3.943001 4.200351 10 H 2.826927 2.804733 3.910311 2.380556 3.884051 11 C 2.068820 2.686538 2.458702 2.445229 3.417867 12 C 2.876600 3.019284 3.603212 3.042541 3.882737 13 H 2.339043 3.370310 2.552946 2.344791 4.142545 14 H 2.428480 2.860882 2.430907 3.144134 3.251642 15 H 3.619433 3.395383 4.305985 3.964343 4.082505 16 H 3.476605 3.796283 4.263123 3.291332 4.773167 6 7 8 9 10 6 C 0.000000 7 C 1.362995 0.000000 8 H 1.104669 2.122432 0.000000 9 H 2.099430 1.101594 2.378793 0.000000 10 H 2.165930 1.097250 3.081031 1.863156 0.000000 11 C 3.081345 2.952454 3.967985 3.734581 3.022188 12 C 2.741574 2.145592 3.513481 2.615273 2.394138 13 H 3.888220 3.606061 4.877485 4.439250 3.339857 14 H 3.465355 3.678948 4.170147 4.411984 3.952293 15 H 2.870150 2.421075 3.318659 2.514694 3.034080 16 H 3.400379 2.408653 4.222533 2.724565 2.261153 11 12 13 14 15 11 C 0.000000 12 C 1.403443 0.000000 13 H 1.105923 2.152972 0.000000 14 H 1.098379 2.181001 1.856061 0.000000 15 H 2.207965 1.095540 3.121319 2.574589 0.000000 16 H 2.124716 1.101998 2.391665 3.080310 1.863068 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.198592 -1.461667 -0.488927 2 6 0 0.900508 -1.083202 0.261875 3 1 0 -0.707625 -2.388844 -0.177335 4 1 0 -0.284448 -1.156509 -1.542936 5 1 0 1.272248 -1.795860 1.018924 6 6 0 1.447860 0.186182 0.262254 7 6 0 0.913761 1.205522 -0.468116 8 1 0 2.237632 0.426208 0.996381 9 1 0 1.240068 2.223253 -0.201177 10 1 0 0.540727 1.075871 -1.491832 11 6 0 -1.615830 -0.142433 0.239820 12 6 0 -1.111975 1.167445 0.237933 13 1 0 -2.296893 -0.432291 -0.581886 14 1 0 -1.778260 -0.681962 1.182667 15 1 0 -0.820116 1.707406 1.145385 16 1 0 -1.417727 1.791643 -0.617224 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3566896 3.8609403 2.4117096 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9183372423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\TS_OPT_HESSIAN\opt hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993147 0.007606 0.005697 0.116482 Ang= 13.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.116464930230 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000357729 -0.011389056 0.008578649 2 6 0.011232083 0.004106254 -0.011813769 3 1 -0.006576690 0.003313765 -0.001516740 4 1 0.000464980 -0.004273895 0.002244272 5 1 0.001569271 -0.000870791 -0.000130903 6 6 0.012976829 -0.000699139 -0.021131441 7 6 -0.012754275 -0.006048837 0.028984414 8 1 0.000905172 -0.001801836 -0.001803401 9 1 -0.004523456 0.000209259 0.003536785 10 1 -0.001428704 -0.001388560 -0.000894748 11 6 0.000488097 0.013402626 0.003718663 12 6 -0.009998497 0.006363196 -0.010729890 13 1 0.002385949 -0.001330006 0.000976711 14 1 0.001779639 0.002022853 -0.000059139 15 1 0.000302735 -0.002338652 -0.003323142 16 1 0.002819138 0.000722819 0.003363679 ------------------------------------------------------------------- Cartesian Forces: Max 0.028984414 RMS 0.007597351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032491391 RMS 0.004613188 Search for a saddle point. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.09652 -0.01007 -0.00297 0.00381 0.00559 Eigenvalues --- 0.00882 0.01048 0.01384 0.01430 0.01752 Eigenvalues --- 0.01837 0.02021 0.02308 0.02646 0.02962 Eigenvalues --- 0.03274 0.03853 0.04018 0.04659 0.05089 Eigenvalues --- 0.05380 0.05816 0.06213 0.06504 0.07059 Eigenvalues --- 0.07959 0.08367 0.09088 0.34350 0.37046 Eigenvalues --- 0.37346 0.37945 0.38424 0.38608 0.38938 Eigenvalues --- 0.40033 0.40195 0.41915 0.42128 0.48584 Eigenvalues --- 0.50242 0.60216 Eigenvectors required to have negative eigenvalues: R11 R4 D39 D43 R1 1 -0.57286 -0.55359 -0.18265 0.17932 0.17352 D21 D4 R7 D24 R12 1 -0.15696 0.15116 0.14406 -0.14275 0.14242 RFO step: Lambda0=2.300749259D-03 Lambda=-1.73556256D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.624 Iteration 1 RMS(Cart)= 0.06592715 RMS(Int)= 0.00288773 Iteration 2 RMS(Cart)= 0.00286418 RMS(Int)= 0.00140306 Iteration 3 RMS(Cart)= 0.00000304 RMS(Int)= 0.00140306 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00140306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61504 0.01001 0.00000 -0.01878 -0.01820 2.59684 R2 2.08373 -0.00051 0.00000 0.00007 0.00007 2.08380 R3 2.07992 -0.00149 0.00000 -0.00511 -0.00511 2.07481 R4 3.90950 -0.00770 0.00000 0.03306 0.03334 3.94284 R5 2.08658 0.00125 0.00000 -0.00134 -0.00134 2.08524 R6 2.61229 0.00301 0.00000 0.01030 0.01151 2.62380 R7 2.57569 0.03249 0.00000 0.03593 0.03661 2.61230 R8 2.08752 0.00023 0.00000 -0.00078 -0.00078 2.08674 R9 2.08171 0.00070 0.00000 -0.00132 -0.00132 2.08039 R10 2.07350 0.00122 0.00000 0.00017 0.00017 2.07368 R11 4.05458 -0.01077 0.00000 -0.05218 -0.05331 4.00127 R12 2.65212 -0.01082 0.00000 -0.03150 -0.03264 2.61949 R13 2.08989 -0.00209 0.00000 -0.00287 -0.00287 2.08703 R14 2.07563 -0.00015 0.00000 -0.00081 -0.00081 2.07483 R15 2.07027 -0.00076 0.00000 0.00179 0.00179 2.07206 R16 2.08247 0.00037 0.00000 0.00084 0.00084 2.08331 A1 2.03008 -0.00083 0.00000 0.04480 0.04004 2.07012 A2 2.10098 0.00323 0.00000 0.05251 0.05100 2.15199 A3 1.75034 0.00235 0.00000 0.03446 0.03371 1.78405 A4 2.05751 -0.00240 0.00000 -0.09231 -0.08722 1.97029 A5 1.69150 0.00388 0.00000 0.11288 0.10804 1.79953 A6 1.67809 -0.00616 0.00000 -0.15698 -0.15443 1.52367 A7 2.05203 0.00363 0.00000 0.05428 0.05425 2.10628 A8 2.17217 -0.00658 0.00000 -0.06445 -0.06457 2.10760 A9 2.04787 0.00265 0.00000 0.00910 0.00938 2.05725 A10 2.13110 0.00030 0.00000 0.03109 0.03109 2.16219 A11 2.07463 -0.00281 0.00000 -0.01060 -0.01054 2.06409 A12 2.06436 0.00234 0.00000 -0.02084 -0.02079 2.04357 A13 2.03198 0.00266 0.00000 0.05295 0.05335 2.08533 A14 2.14694 -0.00014 0.00000 -0.01969 -0.01990 2.12704 A15 1.75215 -0.00245 0.00000 0.01826 0.01699 1.76914 A16 2.02189 -0.00149 0.00000 -0.03070 -0.03089 1.99100 A17 1.78884 0.00072 0.00000 -0.00209 -0.00318 1.78566 A18 1.55473 -0.00081 0.00000 -0.02916 -0.02855 1.52619 A19 1.92703 0.00551 0.00000 0.04952 0.04850 1.97553 A20 1.56381 0.00025 0.00000 -0.00711 -0.00804 1.55577 A21 1.66137 -0.00426 0.00000 -0.08772 -0.08665 1.57472 A22 2.05411 -0.00286 0.00000 0.01645 0.01685 2.07096 A23 2.10913 0.00113 0.00000 0.00649 0.00647 2.11560 A24 2.00202 0.00086 0.00000 -0.00143 -0.00285 1.99917 A25 1.93474 0.00257 0.00000 -0.05025 -0.05226 1.88248 A26 1.58310 0.00080 0.00000 0.02296 0.02286 1.60596 A27 1.56734 -0.00238 0.00000 -0.00096 0.00103 1.56837 A28 2.15861 -0.00258 0.00000 -0.01649 -0.01687 2.14174 A29 2.01540 0.00213 0.00000 0.03290 0.03327 2.04867 A30 2.02363 -0.00005 0.00000 -0.00345 -0.00370 2.01994 D1 0.14499 -0.00275 0.00000 -0.11649 -0.11770 0.02728 D2 -2.83226 -0.00087 0.00000 -0.11031 -0.11222 -2.94448 D3 -2.53365 -0.00207 0.00000 -0.10323 -0.10363 -2.63727 D4 0.77229 -0.00019 0.00000 -0.09705 -0.09814 0.67415 D5 1.94404 0.00278 0.00000 0.04640 0.04640 1.99045 D6 -1.03320 0.00466 0.00000 0.05258 0.05189 -0.98132 D7 0.85956 0.00375 0.00000 -0.05768 -0.06079 0.79876 D8 2.94619 0.00187 0.00000 -0.03277 -0.03521 2.91097 D9 -1.33377 0.00261 0.00000 -0.03789 -0.03928 -1.37306 D10 2.92630 0.00450 0.00000 0.02790 0.02976 2.95606 D11 -1.27025 0.00262 0.00000 0.05281 0.05534 -1.21492 D12 0.73297 0.00336 0.00000 0.04769 0.05127 0.78424 D13 -1.27750 0.00156 0.00000 -0.07641 -0.07948 -1.35698 D14 0.80913 -0.00032 0.00000 -0.05150 -0.05390 0.75523 D15 2.81235 0.00042 0.00000 -0.05663 -0.05797 2.75438 D16 0.03280 -0.00105 0.00000 -0.00119 -0.00125 0.03155 D17 2.99816 -0.00194 0.00000 -0.00573 -0.00516 2.99300 D18 -2.94480 0.00074 0.00000 0.00107 -0.00006 -2.94486 D19 0.02055 -0.00015 0.00000 -0.00347 -0.00397 0.01659 D20 2.86239 -0.00194 0.00000 0.05659 0.05746 2.91986 D21 -0.72244 0.00034 0.00000 0.05666 0.05728 -0.66516 D22 0.94818 -0.00233 0.00000 0.02848 0.02891 0.97709 D23 -0.10396 -0.00055 0.00000 0.06015 0.06041 -0.04354 D24 2.59440 0.00172 0.00000 0.06023 0.06023 2.65462 D25 -2.01817 -0.00094 0.00000 0.03205 0.03186 -1.98631 D26 -0.82716 0.00064 0.00000 -0.06624 -0.06513 -0.89229 D27 1.38481 -0.00107 0.00000 -0.08850 -0.08824 1.29658 D28 -2.87475 -0.00115 0.00000 -0.09191 -0.09172 -2.96647 D29 -2.92622 -0.00158 0.00000 -0.12934 -0.12842 -3.05464 D30 -0.71424 -0.00330 0.00000 -0.15160 -0.15152 -0.86577 D31 1.30938 -0.00337 0.00000 -0.15501 -0.15501 1.15437 D32 1.32720 0.00008 0.00000 -0.09060 -0.08995 1.23725 D33 -2.74401 -0.00163 0.00000 -0.11286 -0.11306 -2.85707 D34 -0.72038 -0.00171 0.00000 -0.11627 -0.11654 -0.83692 D35 -0.02655 0.00215 0.00000 0.09955 0.09922 0.07267 D36 -1.87038 0.00053 0.00000 0.11863 0.11871 -1.75167 D37 1.72256 0.00170 0.00000 0.08617 0.08564 1.80820 D38 -1.78533 -0.00013 0.00000 0.07043 0.07000 -1.71533 D39 2.65402 -0.00174 0.00000 0.08951 0.08949 2.74351 D40 -0.03622 -0.00057 0.00000 0.05705 0.05642 0.02020 D41 1.88544 0.00146 0.00000 0.02620 0.02579 1.91124 D42 0.04161 -0.00016 0.00000 0.04528 0.04528 0.08689 D43 -2.64863 0.00102 0.00000 0.01282 0.01221 -2.63642 Item Value Threshold Converged? Maximum Force 0.032491 0.000450 NO RMS Force 0.004613 0.000300 NO Maximum Displacement 0.204476 0.001800 NO RMS Displacement 0.066348 0.001200 NO Predicted change in Energy=-8.484695D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.137229 -1.350856 -1.527652 2 6 0 1.073728 -0.702645 -1.485209 3 1 0 -0.340938 -2.034616 -2.368439 4 1 0 -1.052131 -0.949391 -1.072393 5 1 0 1.816188 -0.843385 -2.289305 6 6 0 1.473894 -0.019641 -0.344518 7 6 0 0.732218 0.035521 0.820737 8 1 0 2.508374 0.364176 -0.300765 9 1 0 1.199916 0.412474 1.743309 10 1 0 -0.361980 0.117513 0.807760 11 6 0 -0.006211 -2.638883 0.108546 12 6 0 0.478242 -2.021975 1.251439 13 1 0 -1.091636 -2.825810 0.027154 14 1 0 0.619925 -3.325325 -0.476472 15 1 0 1.518912 -2.120830 1.582379 16 1 0 -0.251420 -1.764748 2.036807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374189 0.000000 3 H 1.102700 2.134367 0.000000 4 H 1.097944 2.179583 1.833916 0.000000 5 H 2.157192 1.103460 2.465458 3.117590 0.000000 6 C 2.401595 1.388454 3.383784 2.788376 2.139606 7 C 2.862326 2.445180 3.950693 2.781707 3.408787 8 H 3.383165 2.144580 4.260054 3.872734 2.427265 9 H 3.949237 3.418002 5.026823 3.854162 4.268366 10 H 2.767810 2.826946 3.836710 2.269266 3.906347 11 C 2.086461 2.730446 2.571504 2.311482 3.506370 12 C 2.924475 3.095881 3.711432 2.982059 3.964346 13 H 2.346019 3.388786 2.632185 2.175204 4.213244 14 H 2.361523 2.846390 2.483692 2.965799 3.298095 15 H 3.606654 3.408743 4.367543 3.876899 4.087807 16 H 3.590225 3.910074 4.414412 3.312562 4.882536 6 7 8 9 10 6 C 0.000000 7 C 1.382369 0.000000 8 H 1.104255 2.126150 0.000000 9 H 2.149606 1.100897 2.427475 0.000000 10 H 2.171863 1.097342 3.086844 1.844389 0.000000 11 C 3.042434 2.864424 3.938151 3.665784 2.865866 12 C 2.747316 2.117380 3.496354 2.586367 2.340990 13 H 3.820297 3.484743 4.821164 4.322370 3.131277 14 H 3.416756 3.604254 4.148437 4.385768 3.803488 15 H 2.851307 2.418436 3.271165 2.558376 3.024561 16 H 3.419476 2.384814 4.196788 2.633024 2.250708 11 12 13 14 15 11 C 0.000000 12 C 1.386173 0.000000 13 H 1.104407 2.146985 0.000000 14 H 1.097951 2.168979 1.852727 0.000000 15 H 2.183246 1.096489 3.119404 2.549088 0.000000 16 H 2.131298 1.102441 2.422916 3.084026 1.862089 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.582033 -1.363195 -0.460552 2 6 0 1.371283 -0.509407 0.271928 3 1 0 0.652773 -2.446125 -0.265089 4 1 0 0.224969 -1.134469 -1.473306 5 1 0 2.079843 -0.901314 1.021579 6 6 0 1.158405 0.862126 0.234719 7 6 0 0.146105 1.465610 -0.487778 8 1 0 1.717848 1.497542 0.943697 9 1 0 -0.091634 2.525102 -0.306316 10 1 0 -0.153776 1.102959 -1.479098 11 6 0 -1.332712 -0.884412 0.216087 12 6 0 -1.561885 0.480968 0.284588 13 1 0 -1.756050 -1.450608 -0.632395 14 1 0 -1.165566 -1.479560 1.123477 15 1 0 -1.509611 1.044207 1.223905 16 1 0 -2.178165 0.932134 -0.510411 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3966219 3.8460883 2.4109031 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0438643147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\TS_OPT_HESSIAN\opt hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.965925 0.000298 -0.007659 -0.258707 Ang= 30.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.113817345279 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012543302 -0.010489964 -0.004882810 2 6 0.007833267 0.006528108 0.003345102 3 1 -0.000003785 -0.001013683 0.001134486 4 1 0.000085737 0.005132860 0.001851648 5 1 -0.001390459 -0.001029874 -0.000000620 6 6 0.010140949 0.004871686 0.004717135 7 6 -0.004301795 -0.004680292 0.002470399 8 1 0.001070699 -0.000892651 -0.001561708 9 1 -0.000040116 -0.000494210 -0.000763659 10 1 -0.002590538 0.000564028 -0.002092626 11 6 -0.001049653 -0.003519310 -0.004272144 12 6 -0.003490723 0.009856178 -0.003009894 13 1 0.001281716 -0.002173468 0.001823646 14 1 0.002359729 -0.000435955 0.000733303 15 1 0.000390579 -0.002156163 -0.001576457 16 1 0.002247694 -0.000067289 0.002084198 ------------------------------------------------------------------- Cartesian Forces: Max 0.012543302 RMS 0.004173907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012726948 RMS 0.002224667 Search for a saddle point. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.09659 -0.00878 0.00022 0.00411 0.00561 Eigenvalues --- 0.01025 0.01065 0.01379 0.01423 0.01818 Eigenvalues --- 0.01974 0.02324 0.02403 0.02688 0.03221 Eigenvalues --- 0.03536 0.03913 0.04065 0.04694 0.05273 Eigenvalues --- 0.05478 0.06152 0.06478 0.06504 0.07447 Eigenvalues --- 0.08032 0.08364 0.09585 0.34476 0.37046 Eigenvalues --- 0.37346 0.37978 0.38439 0.38606 0.39037 Eigenvalues --- 0.40047 0.40252 0.41914 0.42152 0.49255 Eigenvalues --- 0.50645 0.60210 Eigenvectors required to have negative eigenvalues: R11 R4 D43 D39 R1 1 0.57646 0.55799 -0.18094 0.18049 -0.17004 D4 D21 R7 R12 D24 1 -0.15337 0.15283 -0.14591 -0.13991 0.13953 RFO step: Lambda0=5.768363963D-04 Lambda=-9.25974519D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.622 Iteration 1 RMS(Cart)= 0.07920839 RMS(Int)= 0.00405895 Iteration 2 RMS(Cart)= 0.00474298 RMS(Int)= 0.00189868 Iteration 3 RMS(Cart)= 0.00001344 RMS(Int)= 0.00189864 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00189864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59684 0.01273 0.00000 0.02301 0.02114 2.61798 R2 2.08380 -0.00024 0.00000 -0.00457 -0.00457 2.07923 R3 2.07481 0.00257 0.00000 0.00142 0.00142 2.07624 R4 3.94284 -0.00079 0.00000 0.04111 0.04263 3.98547 R5 2.08524 -0.00080 0.00000 -0.00334 -0.00334 2.08190 R6 2.62380 0.00305 0.00000 0.01249 0.00994 2.63373 R7 2.61230 0.00219 0.00000 0.00042 -0.00032 2.61198 R8 2.08674 0.00063 0.00000 -0.00289 -0.00289 2.08385 R9 2.08039 -0.00083 0.00000 -0.00306 -0.00306 2.07733 R10 2.07368 0.00265 0.00000 0.00687 0.00687 2.08054 R11 4.00127 -0.00326 0.00000 0.01741 0.01758 4.01885 R12 2.61949 0.00138 0.00000 -0.00726 -0.00465 2.61484 R13 2.08703 -0.00103 0.00000 -0.00400 -0.00400 2.08303 R14 2.07483 0.00123 0.00000 0.00046 0.00046 2.07528 R15 2.07206 0.00009 0.00000 0.00477 0.00477 2.07683 R16 2.08331 -0.00002 0.00000 -0.00059 -0.00059 2.08272 A1 2.07012 0.00153 0.00000 0.03033 0.02938 2.09950 A2 2.15199 -0.00240 0.00000 -0.02089 -0.01927 2.13272 A3 1.78405 -0.00295 0.00000 0.01938 0.01702 1.80107 A4 1.97029 0.00105 0.00000 0.00093 0.00038 1.97068 A5 1.79953 -0.00057 0.00000 -0.02506 -0.02289 1.77664 A6 1.52367 0.00317 0.00000 -0.02475 -0.02536 1.49831 A7 2.10628 -0.00343 0.00000 -0.07782 -0.07790 2.02838 A8 2.10760 0.00357 0.00000 0.05247 0.05241 2.16000 A9 2.05725 -0.00021 0.00000 0.02379 0.02360 2.08084 A10 2.16219 -0.00451 0.00000 -0.07999 -0.07882 2.08337 A11 2.06409 0.00016 0.00000 -0.01789 -0.01896 2.04513 A12 2.04357 0.00425 0.00000 0.09869 0.09837 2.14193 A13 2.08533 -0.00186 0.00000 -0.00053 -0.00248 2.08285 A14 2.12704 0.00117 0.00000 -0.00930 -0.00698 2.12006 A15 1.76914 -0.00075 0.00000 -0.06047 -0.06249 1.70665 A16 1.99100 0.00067 0.00000 0.01938 0.01902 2.01002 A17 1.78566 0.00031 0.00000 0.01671 0.01999 1.80565 A18 1.52619 0.00086 0.00000 0.02660 0.02401 1.55020 A19 1.97553 -0.00308 0.00000 -0.13031 -0.12895 1.84659 A20 1.55577 0.00181 0.00000 0.08764 0.08601 1.64178 A21 1.57472 0.00273 0.00000 0.03319 0.03121 1.60592 A22 2.07096 -0.00069 0.00000 -0.00885 -0.00753 2.06344 A23 2.11560 -0.00039 0.00000 0.00032 0.00086 2.11646 A24 1.99917 0.00061 0.00000 0.02003 0.01766 2.01683 A25 1.88248 0.00548 0.00000 0.10998 0.10772 1.99020 A26 1.60596 -0.00263 0.00000 -0.07317 -0.07189 1.53407 A27 1.56837 -0.00099 0.00000 -0.04236 -0.04507 1.52330 A28 2.14174 -0.00094 0.00000 -0.03164 -0.02704 2.11470 A29 2.04867 0.00005 0.00000 0.05174 0.04960 2.09826 A30 2.01994 0.00006 0.00000 -0.02098 -0.02338 1.99656 D1 0.02728 0.00068 0.00000 -0.03109 -0.03100 -0.00372 D2 -2.94448 0.00116 0.00000 -0.02250 -0.02019 -2.96467 D3 -2.63727 -0.00009 0.00000 -0.05768 -0.05842 -2.69569 D4 0.67415 0.00039 0.00000 -0.04910 -0.04761 0.62654 D5 1.99045 -0.00133 0.00000 -0.03474 -0.03348 1.95696 D6 -0.98132 -0.00085 0.00000 -0.02615 -0.02268 -1.00399 D7 0.79876 0.00021 0.00000 -0.06288 -0.05877 0.73999 D8 2.91097 -0.00041 0.00000 -0.06100 -0.06163 2.84934 D9 -1.37306 0.00015 0.00000 -0.04168 -0.03968 -1.41274 D10 2.95606 0.00042 0.00000 -0.03148 -0.02873 2.92733 D11 -1.21492 -0.00021 0.00000 -0.02960 -0.03159 -1.24651 D12 0.78424 0.00036 0.00000 -0.01027 -0.00964 0.77459 D13 -1.35698 0.00221 0.00000 -0.03746 -0.03440 -1.39138 D14 0.75523 0.00158 0.00000 -0.03558 -0.03726 0.71796 D15 2.75438 0.00215 0.00000 -0.01626 -0.01531 2.73907 D16 0.03155 -0.00086 0.00000 -0.05527 -0.05643 -0.02488 D17 2.99300 -0.00106 0.00000 -0.03939 -0.04250 2.95050 D18 -2.94486 -0.00007 0.00000 -0.03712 -0.03586 -2.98073 D19 0.01659 -0.00028 0.00000 -0.02125 -0.02193 -0.00535 D20 2.91986 -0.00088 0.00000 0.03090 0.02786 2.94772 D21 -0.66516 -0.00078 0.00000 0.06088 0.05839 -0.60677 D22 0.97709 0.00006 0.00000 0.05203 0.04626 1.02336 D23 -0.04354 -0.00030 0.00000 0.02603 0.02553 -0.01802 D24 2.65462 -0.00021 0.00000 0.05601 0.05605 2.71067 D25 -1.98631 0.00064 0.00000 0.04715 0.04392 -1.94238 D26 -0.89229 -0.00248 0.00000 -0.13769 -0.14114 -1.03344 D27 1.29658 -0.00312 0.00000 -0.17284 -0.17616 1.12042 D28 -2.96647 -0.00313 0.00000 -0.19648 -0.19700 3.11972 D29 -3.05464 -0.00028 0.00000 -0.11955 -0.12145 3.10710 D30 -0.86577 -0.00091 0.00000 -0.15470 -0.15646 -1.02223 D31 1.15437 -0.00092 0.00000 -0.17834 -0.17731 0.97707 D32 1.23725 -0.00116 0.00000 -0.14606 -0.14810 1.08915 D33 -2.85707 -0.00179 0.00000 -0.18121 -0.18311 -3.04018 D34 -0.83692 -0.00181 0.00000 -0.20485 -0.20396 -1.04088 D35 0.07267 -0.00193 0.00000 0.08450 0.08242 0.15509 D36 -1.75167 -0.00216 0.00000 0.11246 0.11144 -1.64024 D37 1.80820 0.00008 0.00000 0.11868 0.11859 1.92679 D38 -1.71533 -0.00183 0.00000 0.06344 0.06182 -1.65351 D39 2.74351 -0.00206 0.00000 0.09139 0.09084 2.83435 D40 0.02020 0.00018 0.00000 0.09762 0.09799 0.11819 D41 1.91124 -0.00087 0.00000 0.03128 0.03085 1.94209 D42 0.08689 -0.00110 0.00000 0.05924 0.05987 0.14677 D43 -2.63642 0.00113 0.00000 0.06546 0.06702 -2.56939 Item Value Threshold Converged? Maximum Force 0.012727 0.000450 NO RMS Force 0.002225 0.000300 NO Maximum Displacement 0.384466 0.001800 NO RMS Displacement 0.079767 0.001200 NO Predicted change in Energy=-5.597222D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122154 -1.339532 -1.504635 2 6 0 1.096103 -0.685914 -1.415777 3 1 0 -0.335594 -2.002227 -2.356630 4 1 0 -1.031865 -0.949582 -1.027666 5 1 0 1.811166 -0.876136 -2.232004 6 6 0 1.524635 0.002858 -0.282469 7 6 0 0.694158 0.077330 0.819908 8 1 0 2.579153 0.324352 -0.257203 9 1 0 1.094460 0.455625 1.771255 10 1 0 -0.399433 0.145101 0.712146 11 6 0 -0.052426 -2.707762 0.098816 12 6 0 0.486582 -2.010756 1.165734 13 1 0 -1.139235 -2.891729 0.091925 14 1 0 0.551850 -3.417249 -0.482138 15 1 0 1.564280 -2.041478 1.378928 16 1 0 -0.141827 -1.751324 2.033191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385375 0.000000 3 H 1.100280 2.160473 0.000000 4 H 1.098697 2.179082 1.832757 0.000000 5 H 2.116962 1.101692 2.427384 3.088471 0.000000 6 C 2.451043 1.393712 3.432632 2.828100 2.157641 7 C 2.842070 2.396329 3.933871 2.728962 3.386883 8 H 3.409055 2.135970 4.279757 3.905890 2.435326 9 H 3.928637 3.385304 5.012536 3.785475 4.279408 10 H 2.682375 2.730434 3.745995 2.150639 3.820693 11 C 2.109020 2.775064 2.570443 2.306396 3.501507 12 C 2.819923 2.964948 3.617056 2.871023 3.819229 13 H 2.448014 3.483607 2.726256 2.244315 4.262409 14 H 2.411780 2.937359 2.510690 2.982471 3.332441 15 H 3.413461 3.141196 4.191116 3.704578 3.802342 16 H 3.561765 3.816143 4.401253 3.286914 4.772004 6 7 8 9 10 6 C 0.000000 7 C 1.382199 0.000000 8 H 1.102726 2.185039 0.000000 9 H 2.146585 1.099276 2.517178 0.000000 10 H 2.170606 1.100975 3.137474 1.857378 0.000000 11 C 3.159107 2.972222 4.030592 3.757581 2.938608 12 C 2.688770 2.126684 3.443302 2.611361 2.374550 13 H 3.951583 3.564632 4.928639 4.360541 3.186585 14 H 3.561363 3.731978 4.261470 4.513463 3.875770 15 H 2.634600 2.357745 3.050253 2.571025 3.013618 16 H 3.349109 2.348382 4.118017 2.543155 2.325500 11 12 13 14 15 11 C 0.000000 12 C 1.383713 0.000000 13 H 1.102291 2.138331 0.000000 14 H 1.098193 2.167478 1.861582 0.000000 15 H 2.167109 1.099012 3.112603 2.526129 0.000000 16 H 2.159763 1.102128 2.462491 3.095703 1.850149 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.215373 -1.438811 -0.474432 2 6 0 0.902968 -1.094279 0.267103 3 1 0 -0.712023 -2.407157 -0.312377 4 1 0 -0.407477 -1.021286 -1.472382 5 1 0 1.243112 -1.835499 1.007793 6 6 0 1.466647 0.180349 0.271718 7 6 0 0.914714 1.168493 -0.521639 8 1 0 2.235633 0.388241 1.034245 9 1 0 1.235626 2.210951 -0.384873 10 1 0 0.477839 0.938396 -1.505683 11 6 0 -1.680749 -0.083479 0.206533 12 6 0 -1.044347 1.141210 0.305477 13 1 0 -2.350764 -0.254994 -0.651783 14 1 0 -1.885987 -0.692710 1.096894 15 1 0 -0.604565 1.478568 1.254482 16 1 0 -1.294556 1.954594 -0.394870 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4434672 3.7939860 2.4296900 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0907194221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\TS_OPT_HESSIAN\opt hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.962902 -0.005267 0.000153 0.269799 Ang= -31.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.114548095077 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002337800 0.001516703 0.002915301 2 6 -0.002843260 -0.008417568 -0.010692281 3 1 0.002327550 -0.000094910 0.000100131 4 1 -0.000631597 0.003902130 0.000974655 5 1 0.003739628 0.001799208 0.000367186 6 6 -0.005781026 -0.002919995 -0.003531484 7 6 0.003044954 0.003671288 0.000305467 8 1 -0.002054278 0.000764782 0.003904029 9 1 -0.001076993 -0.000957386 0.000648295 10 1 0.000674302 -0.000184059 -0.000332497 11 6 0.001710363 0.006903890 0.002234231 12 6 0.001442904 -0.001434132 0.007109021 13 1 0.001048292 -0.001172063 -0.001833911 14 1 0.000941408 0.001874888 -0.000983200 15 1 0.000552328 -0.004501873 -0.000022730 16 1 -0.000756774 -0.000750902 -0.001162213 ------------------------------------------------------------------- Cartesian Forces: Max 0.010692281 RMS 0.003207488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007767650 RMS 0.002367338 Search for a saddle point. Step number 25 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.09689 -0.01063 -0.00084 0.00423 0.00611 Eigenvalues --- 0.01019 0.01194 0.01382 0.01446 0.01849 Eigenvalues --- 0.02296 0.02330 0.02683 0.03191 0.03297 Eigenvalues --- 0.03877 0.03981 0.04087 0.04761 0.05332 Eigenvalues --- 0.05480 0.06126 0.06468 0.06615 0.08001 Eigenvalues --- 0.08338 0.08655 0.10426 0.34847 0.37044 Eigenvalues --- 0.37392 0.37950 0.38450 0.38614 0.39043 Eigenvalues --- 0.40044 0.40244 0.41915 0.42248 0.49057 Eigenvalues --- 0.50407 0.60147 Eigenvectors required to have negative eigenvalues: R11 R4 D39 D43 R1 1 0.57544 0.55801 0.18490 -0.17628 -0.17063 D21 D4 R7 D24 R12 1 0.15864 -0.15475 -0.14463 0.14272 -0.13917 RFO step: Lambda0=9.493138241D-09 Lambda=-1.24925081D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.585 Iteration 1 RMS(Cart)= 0.08338690 RMS(Int)= 0.00413954 Iteration 2 RMS(Cart)= 0.00538761 RMS(Int)= 0.00152601 Iteration 3 RMS(Cart)= 0.00001168 RMS(Int)= 0.00152598 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00152598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61798 -0.00453 0.00000 0.00537 0.00664 2.62461 R2 2.07923 -0.00047 0.00000 -0.00228 -0.00228 2.07695 R3 2.07624 0.00233 0.00000 0.00526 0.00526 2.08150 R4 3.98547 0.00022 0.00000 0.03662 0.03643 4.02190 R5 2.08190 0.00184 0.00000 -0.00041 -0.00041 2.08149 R6 2.63373 0.00277 0.00000 0.01221 0.01280 2.64653 R7 2.61198 -0.00034 0.00000 0.00299 0.00233 2.61430 R8 2.08385 -0.00165 0.00000 -0.00217 -0.00217 2.08169 R9 2.07733 -0.00016 0.00000 -0.00260 -0.00260 2.07473 R10 2.08054 -0.00065 0.00000 0.00021 0.00021 2.08075 R11 4.01885 0.00123 0.00000 -0.00529 -0.00536 4.01349 R12 2.61484 -0.00182 0.00000 0.00459 0.00379 2.61863 R13 2.08303 -0.00083 0.00000 -0.00398 -0.00398 2.07905 R14 2.07528 -0.00017 0.00000 -0.00017 -0.00017 2.07511 R15 2.07683 0.00066 0.00000 0.00470 0.00470 2.08153 R16 2.08272 -0.00066 0.00000 -0.00180 -0.00180 2.08092 A1 2.09950 -0.00170 0.00000 -0.03387 -0.03381 2.06569 A2 2.13272 -0.00008 0.00000 -0.02211 -0.02165 2.11107 A3 1.80107 -0.00128 0.00000 -0.05998 -0.06053 1.74054 A4 1.97068 0.00150 0.00000 0.05752 0.05669 2.02737 A5 1.77664 0.00082 0.00000 0.01740 0.01572 1.79236 A6 1.49831 0.00163 0.00000 0.05358 0.05264 1.55094 A7 2.02838 0.00720 0.00000 0.07721 0.07804 2.10642 A8 2.16000 -0.00615 0.00000 -0.06120 -0.06276 2.09725 A9 2.08084 -0.00104 0.00000 -0.01827 -0.01756 2.06328 A10 2.08337 0.00576 0.00000 0.04197 0.03840 2.12177 A11 2.04513 0.00170 0.00000 0.02351 0.02548 2.07061 A12 2.14193 -0.00745 0.00000 -0.06454 -0.06298 2.07896 A13 2.08285 0.00169 0.00000 0.01398 0.01315 2.09600 A14 2.12006 -0.00112 0.00000 -0.01538 -0.01624 2.10383 A15 1.70665 -0.00024 0.00000 -0.04135 -0.04455 1.66210 A16 2.01002 -0.00030 0.00000 0.02256 0.02300 2.03301 A17 1.80565 -0.00185 0.00000 -0.05654 -0.05615 1.74949 A18 1.55020 0.00120 0.00000 0.04514 0.04698 1.59718 A19 1.84659 0.00763 0.00000 0.10096 0.09752 1.94410 A20 1.64178 -0.00298 0.00000 -0.01905 -0.01982 1.62196 A21 1.60592 -0.00443 0.00000 -0.09794 -0.09621 1.50971 A22 2.06344 -0.00018 0.00000 0.01902 0.01876 2.08220 A23 2.11646 -0.00019 0.00000 -0.01427 -0.01155 2.10490 A24 2.01683 0.00009 0.00000 -0.00030 -0.00257 2.01426 A25 1.99020 -0.00777 0.00000 -0.12414 -0.12593 1.86427 A26 1.53407 0.00635 0.00000 0.09589 0.09528 1.62935 A27 1.52330 0.00274 0.00000 0.05889 0.05979 1.58309 A28 2.11470 -0.00176 0.00000 -0.03080 -0.02917 2.08553 A29 2.09826 0.00048 0.00000 0.01668 0.01974 2.11800 A30 1.99656 0.00112 0.00000 0.00682 0.00228 1.99884 D1 -0.00372 0.00083 0.00000 0.02099 0.02019 0.01647 D2 -2.96467 0.00079 0.00000 0.03634 0.03563 -2.92905 D3 -2.69569 0.00121 0.00000 0.00280 0.00312 -2.69257 D4 0.62654 0.00118 0.00000 0.01815 0.01856 0.64510 D5 1.95696 0.00008 0.00000 -0.01748 -0.01654 1.94042 D6 -1.00399 0.00005 0.00000 -0.00213 -0.00110 -1.00509 D7 0.73999 0.00153 0.00000 -0.03261 -0.03477 0.70522 D8 2.84934 0.00215 0.00000 0.00607 0.00467 2.85401 D9 -1.41274 0.00160 0.00000 -0.00503 -0.00414 -1.41687 D10 2.92733 -0.00054 0.00000 -0.08796 -0.08970 2.83763 D11 -1.24651 0.00008 0.00000 -0.04928 -0.05026 -1.29677 D12 0.77459 -0.00047 0.00000 -0.06038 -0.05906 0.71553 D13 -1.39138 0.00132 0.00000 -0.01856 -0.01937 -1.41075 D14 0.71796 0.00194 0.00000 0.02011 0.02007 0.73804 D15 2.73907 0.00138 0.00000 0.00902 0.01127 2.75034 D16 -0.02488 0.00234 0.00000 0.00791 0.00925 -0.01563 D17 2.95050 0.00160 0.00000 0.00755 0.00917 2.95967 D18 -2.98073 0.00153 0.00000 0.01464 0.01480 -2.96592 D19 -0.00535 0.00079 0.00000 0.01428 0.01472 0.00938 D20 2.94772 0.00009 0.00000 0.01476 0.01436 2.96208 D21 -0.60677 0.00079 0.00000 0.07940 0.08003 -0.52674 D22 1.02336 0.00187 0.00000 0.10454 0.10558 1.12893 D23 -0.01802 -0.00013 0.00000 0.00562 0.00557 -0.01244 D24 2.71067 0.00058 0.00000 0.07026 0.07124 2.78191 D25 -1.94238 0.00165 0.00000 0.09540 0.09679 -1.84560 D26 -1.03344 0.00131 0.00000 -0.10980 -0.10604 -1.13948 D27 1.12042 0.00064 0.00000 -0.12654 -0.12709 0.99333 D28 3.11972 0.00115 0.00000 -0.12998 -0.12594 2.99378 D29 3.10710 0.00017 0.00000 -0.09154 -0.09064 3.01646 D30 -1.02223 -0.00051 0.00000 -0.10827 -0.11169 -1.13392 D31 0.97707 0.00001 0.00000 -0.11171 -0.11054 0.86653 D32 1.08915 0.00034 0.00000 -0.12116 -0.11931 0.96984 D33 -3.04018 -0.00033 0.00000 -0.13789 -0.14036 3.10264 D34 -1.04088 0.00018 0.00000 -0.14134 -0.13921 -1.18009 D35 0.15509 0.00155 0.00000 0.09664 0.09839 0.25348 D36 -1.64024 -0.00013 0.00000 0.07885 0.07936 -1.56087 D37 1.92679 0.00003 0.00000 0.09720 0.09799 2.02478 D38 -1.65351 0.00050 0.00000 0.04900 0.04950 -1.60402 D39 2.83435 -0.00118 0.00000 0.03121 0.03047 2.86482 D40 0.11819 -0.00101 0.00000 0.04957 0.04909 0.16728 D41 1.94209 0.00118 0.00000 0.03779 0.03830 1.98039 D42 0.14677 -0.00050 0.00000 0.02000 0.01927 0.16604 D43 -2.56939 -0.00034 0.00000 0.03836 0.03790 -2.53149 Item Value Threshold Converged? Maximum Force 0.007768 0.000450 NO RMS Force 0.002367 0.000300 NO Maximum Displacement 0.290638 0.001800 NO RMS Displacement 0.084707 0.001200 NO Predicted change in Energy=-6.049702D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146907 -1.321910 -1.544130 2 6 0 1.105280 -0.727958 -1.453281 3 1 0 -0.337680 -2.012911 -2.377249 4 1 0 -1.033196 -0.847043 -1.094408 5 1 0 1.881124 -0.933680 -2.207601 6 6 0 1.479415 -0.049662 -0.286538 7 6 0 0.619986 0.065534 0.791419 8 1 0 2.530036 0.260295 -0.169915 9 1 0 0.989154 0.450396 1.751094 10 1 0 -0.469913 0.094130 0.637480 11 6 0 -0.047928 -2.627908 0.133432 12 6 0 0.562037 -2.014626 1.216041 13 1 0 -1.136755 -2.785036 0.146731 14 1 0 0.518524 -3.309106 -0.515357 15 1 0 1.654704 -2.086544 1.335243 16 1 0 0.011972 -1.822393 2.150420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388886 0.000000 3 H 1.099074 2.141718 0.000000 4 H 1.101480 2.171648 1.867798 0.000000 5 H 2.168830 1.101478 2.473179 3.120892 0.000000 6 C 2.417658 1.400483 3.395181 2.757115 2.152520 7 C 2.822749 2.429778 3.908646 2.668736 3.403384 8 H 3.399685 2.157221 4.273592 3.844153 2.449250 9 H 3.910269 3.416142 4.987142 3.724263 4.287487 10 H 2.620863 2.743783 3.680448 2.050008 3.831221 11 C 2.128296 2.730817 2.601095 2.376937 3.474491 12 C 2.932746 3.012625 3.704217 3.040756 3.824887 13 H 2.445312 3.437780 2.757748 2.303686 4.251823 14 H 2.334549 2.808257 2.424840 2.967304 3.219164 15 H 3.481559 3.150157 4.213978 3.829409 3.732573 16 H 3.731678 3.921705 4.545144 3.545785 4.824509 6 7 8 9 10 6 C 0.000000 7 C 1.383430 0.000000 8 H 1.101581 2.147181 0.000000 9 H 2.154613 1.097898 2.469965 0.000000 10 H 2.162028 1.101088 3.111140 1.869743 0.000000 11 C 3.025972 2.851962 3.883251 3.628819 2.800291 12 C 2.638259 2.123848 3.311972 2.558328 2.417954 13 H 3.809769 3.409914 4.776993 4.190643 2.995849 14 H 3.405825 3.620243 4.111707 4.414991 3.726668 15 H 2.609557 2.449046 2.922218 2.655552 3.123493 16 H 3.351824 2.404337 4.007766 2.505976 2.488827 11 12 13 14 15 11 C 0.000000 12 C 1.385718 0.000000 13 H 1.100186 2.150081 0.000000 14 H 1.098101 2.162247 1.858214 0.000000 15 H 2.153225 1.101500 3.113309 2.492044 0.000000 16 H 2.172713 1.101176 2.502204 3.094071 1.852797 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654535 -1.344987 -0.474032 2 6 0 1.356353 -0.454001 0.327591 3 1 0 0.748325 -2.420043 -0.265651 4 1 0 0.359957 -1.073086 -1.499971 5 1 0 2.002709 -0.818987 1.141386 6 6 0 1.075213 0.916738 0.269406 7 6 0 0.116122 1.423544 -0.589181 8 1 0 1.516218 1.578936 1.031304 9 1 0 -0.205475 2.469450 -0.499541 10 1 0 -0.096448 0.924903 -1.547599 11 6 0 -1.330078 -0.916288 0.164068 12 6 0 -1.519202 0.444162 0.347438 13 1 0 -1.778375 -1.409022 -0.711519 14 1 0 -1.124672 -1.572526 1.020214 15 1 0 -1.308561 0.893222 1.330940 16 1 0 -2.231333 1.012148 -0.271309 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3548881 3.8836241 2.4881383 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3225158754 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\TS_OPT_HESSIAN\opt hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.958661 0.009098 0.004543 -0.284371 Ang= 33.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.113637984904 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008391894 0.005173813 -0.002272393 2 6 -0.005730101 -0.001448573 0.006553333 3 1 -0.002592928 -0.000298849 0.001057996 4 1 0.000502375 -0.001981486 -0.000787347 5 1 -0.001396041 -0.000504150 -0.000119504 6 6 -0.000280373 0.003953841 -0.002024923 7 6 0.003321498 -0.005850491 -0.002360417 8 1 0.000258551 0.000182547 -0.000836397 9 1 -0.001203845 0.001540326 -0.000314794 10 1 0.000761978 0.000520456 0.002904292 11 6 0.000099995 -0.000052676 0.004102677 12 6 -0.001390970 -0.000974840 -0.003313197 13 1 0.000232172 -0.000559348 -0.000374032 14 1 0.001198112 -0.000708034 0.000179741 15 1 -0.000942125 -0.000850776 0.000581484 16 1 -0.001230192 0.001858238 -0.002976519 ------------------------------------------------------------------- Cartesian Forces: Max 0.008391894 RMS 0.002617219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006017562 RMS 0.001422670 Search for a saddle point. Step number 26 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09640 -0.00623 0.00299 0.00409 0.00768 Eigenvalues --- 0.01162 0.01279 0.01382 0.01516 0.01849 Eigenvalues --- 0.02299 0.02380 0.02711 0.03162 0.03378 Eigenvalues --- 0.03896 0.03992 0.04419 0.04898 0.05286 Eigenvalues --- 0.05461 0.06120 0.06478 0.06712 0.08010 Eigenvalues --- 0.08315 0.08956 0.12064 0.34841 0.37044 Eigenvalues --- 0.37402 0.37916 0.38451 0.38609 0.39061 Eigenvalues --- 0.40041 0.40240 0.41951 0.42296 0.48881 Eigenvalues --- 0.50121 0.60124 Eigenvectors required to have negative eigenvalues: R11 R4 D39 D43 R1 1 -0.57352 -0.55982 -0.18663 0.17532 0.16987 D21 D4 D24 R7 D41 1 -0.16187 0.15856 -0.14616 0.14293 0.14002 RFO step: Lambda0=4.399342410D-05 Lambda=-6.25311169D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08778426 RMS(Int)= 0.00436989 Iteration 2 RMS(Cart)= 0.00559028 RMS(Int)= 0.00134588 Iteration 3 RMS(Cart)= 0.00001155 RMS(Int)= 0.00134583 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00134583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62461 -0.00602 0.00000 -0.01850 -0.01741 2.60721 R2 2.07695 -0.00016 0.00000 0.00000 0.00000 2.07695 R3 2.08150 -0.00158 0.00000 0.00022 0.00022 2.08172 R4 4.02190 0.00079 0.00000 0.03954 0.03827 4.06017 R5 2.08149 -0.00081 0.00000 -0.00163 -0.00163 2.07986 R6 2.64653 -0.00280 0.00000 -0.01372 -0.01231 2.63422 R7 2.61430 -0.00177 0.00000 -0.01589 -0.01563 2.59867 R8 2.08169 0.00021 0.00000 -0.00305 -0.00305 2.07864 R9 2.07473 -0.00014 0.00000 0.00095 0.00095 2.07568 R10 2.08075 -0.00115 0.00000 -0.00080 -0.00080 2.07996 R11 4.01349 -0.00067 0.00000 -0.08126 -0.08085 3.93264 R12 2.61863 -0.00418 0.00000 -0.03263 -0.03406 2.58456 R13 2.07905 -0.00015 0.00000 0.00189 0.00189 2.08094 R14 2.07511 0.00095 0.00000 0.00233 0.00233 2.07744 R15 2.08153 -0.00082 0.00000 -0.00161 -0.00161 2.07993 R16 2.08092 -0.00159 0.00000 -0.00175 -0.00175 2.07917 A1 2.06569 0.00137 0.00000 0.02348 0.02439 2.09008 A2 2.11107 0.00004 0.00000 -0.00299 -0.00355 2.10752 A3 1.74054 0.00161 0.00000 -0.00960 -0.01300 1.72755 A4 2.02737 -0.00118 0.00000 -0.01686 -0.01692 2.01045 A5 1.79236 -0.00124 0.00000 0.01816 0.01978 1.81214 A6 1.55094 -0.00117 0.00000 -0.01981 -0.01913 1.53181 A7 2.10642 -0.00278 0.00000 0.01226 0.01289 2.11930 A8 2.09725 0.00316 0.00000 -0.01424 -0.01582 2.08143 A9 2.06328 -0.00031 0.00000 0.00749 0.00796 2.07124 A10 2.12177 -0.00282 0.00000 -0.03990 -0.04217 2.07960 A11 2.07061 0.00052 0.00000 0.03672 0.03789 2.10851 A12 2.07896 0.00218 0.00000 0.00499 0.00603 2.08499 A13 2.09600 0.00013 0.00000 0.00270 0.00250 2.09850 A14 2.10383 0.00064 0.00000 0.00937 0.00814 2.11196 A15 1.66210 0.00198 0.00000 0.05341 0.05228 1.71438 A16 2.03301 -0.00120 0.00000 -0.03025 -0.03029 2.00272 A17 1.74949 0.00125 0.00000 0.02274 0.02220 1.77169 A18 1.59718 -0.00204 0.00000 -0.02372 -0.02340 1.57378 A19 1.94410 -0.00254 0.00000 -0.04310 -0.04965 1.89445 A20 1.62196 0.00005 0.00000 0.00965 0.01294 1.63490 A21 1.50971 0.00239 0.00000 0.03325 0.03533 1.54504 A22 2.08220 0.00105 0.00000 0.00526 0.00619 2.08839 A23 2.10490 -0.00091 0.00000 -0.00136 -0.00102 2.10388 A24 2.01426 -0.00004 0.00000 -0.00284 -0.00347 2.01079 A25 1.86427 0.00214 0.00000 0.04490 0.04019 1.90446 A26 1.62935 -0.00047 0.00000 -0.04529 -0.04260 1.58675 A27 1.58309 -0.00175 0.00000 0.00074 0.00179 1.58489 A28 2.08553 -0.00042 0.00000 0.00039 0.00012 2.08565 A29 2.11800 -0.00028 0.00000 -0.00113 0.00002 2.11802 A30 1.99884 0.00071 0.00000 -0.00105 -0.00149 1.99735 D1 0.01647 0.00034 0.00000 -0.03773 -0.03722 -0.02075 D2 -2.92905 -0.00009 0.00000 -0.07149 -0.07077 -2.99981 D3 -2.69257 0.00002 0.00000 -0.04319 -0.04364 -2.73621 D4 0.64510 -0.00041 0.00000 -0.07695 -0.07718 0.56792 D5 1.94042 0.00041 0.00000 -0.01312 -0.01238 1.92804 D6 -1.00509 -0.00002 0.00000 -0.04689 -0.04592 -1.05102 D7 0.70522 -0.00091 0.00000 0.17897 0.17802 0.88324 D8 2.85401 -0.00051 0.00000 0.17605 0.17581 3.02982 D9 -1.41687 -0.00049 0.00000 0.17370 0.17359 -1.24328 D10 2.83763 0.00076 0.00000 0.20702 0.20636 3.04399 D11 -1.29677 0.00115 0.00000 0.20410 0.20415 -1.09262 D12 0.71553 0.00117 0.00000 0.20176 0.20193 0.91747 D13 -1.41075 -0.00085 0.00000 0.18652 0.18580 -1.22495 D14 0.73804 -0.00046 0.00000 0.18360 0.18359 0.92163 D15 2.75034 -0.00044 0.00000 0.18126 0.18138 2.93171 D16 -0.01563 0.00071 0.00000 -0.00377 -0.00363 -0.01926 D17 2.95967 0.00005 0.00000 0.00950 0.00968 2.96935 D18 -2.96592 0.00058 0.00000 -0.03731 -0.03689 -3.00281 D19 0.00938 -0.00008 0.00000 -0.02405 -0.02358 -0.01420 D20 2.96208 0.00044 0.00000 0.06463 0.06481 3.02689 D21 -0.52674 -0.00120 0.00000 -0.00193 -0.00173 -0.52847 D22 1.12893 -0.00230 0.00000 0.00370 0.00393 1.13286 D23 -0.01244 0.00127 0.00000 0.04839 0.04864 0.03619 D24 2.78191 -0.00038 0.00000 -0.01817 -0.01790 2.76401 D25 -1.84560 -0.00148 0.00000 -0.01254 -0.01224 -1.85784 D26 -1.13948 0.00058 0.00000 0.09970 0.10277 -1.03671 D27 0.99333 0.00050 0.00000 0.09393 0.09553 1.08885 D28 2.99378 0.00107 0.00000 0.09110 0.09278 3.08656 D29 3.01646 -0.00037 0.00000 0.07749 0.07844 3.09490 D30 -1.13392 -0.00045 0.00000 0.07172 0.07120 -1.06272 D31 0.86653 0.00012 0.00000 0.06889 0.06845 0.93498 D32 0.96984 0.00114 0.00000 0.11081 0.11218 1.08202 D33 3.10264 0.00107 0.00000 0.10504 0.10494 -3.07560 D34 -1.18009 0.00163 0.00000 0.10220 0.10219 -1.07790 D35 0.25348 -0.00080 0.00000 -0.17426 -0.17289 0.08059 D36 -1.56087 -0.00144 0.00000 -0.14807 -0.14655 -1.70742 D37 2.02478 -0.00164 0.00000 -0.14315 -0.14270 1.88208 D38 -1.60402 0.00031 0.00000 -0.15946 -0.15829 -1.76230 D39 2.86482 -0.00033 0.00000 -0.13327 -0.13194 2.73288 D40 0.16728 -0.00053 0.00000 -0.12835 -0.12809 0.03919 D41 1.98039 0.00009 0.00000 -0.16147 -0.16183 1.81856 D42 0.16604 -0.00055 0.00000 -0.13528 -0.13549 0.03055 D43 -2.53149 -0.00076 0.00000 -0.13036 -0.13164 -2.66313 Item Value Threshold Converged? Maximum Force 0.006018 0.000450 NO RMS Force 0.001423 0.000300 NO Maximum Displacement 0.308467 0.001800 NO RMS Displacement 0.088904 0.001200 NO Predicted change in Energy=-3.315401D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.168404 -1.279555 -1.503801 2 6 0 1.098972 -0.735869 -1.462961 3 1 0 -0.463811 -1.911218 -2.353329 4 1 0 -1.001221 -0.808582 -0.957803 5 1 0 1.834936 -0.935560 -2.256581 6 6 0 1.522266 -0.080566 -0.307732 7 6 0 0.657366 0.028133 0.755843 8 1 0 2.573059 0.219957 -0.183428 9 1 0 1.005091 0.443720 1.711279 10 1 0 -0.430673 0.082149 0.598624 11 6 0 0.008058 -2.664708 0.129133 12 6 0 0.496599 -1.994842 1.216878 13 1 0 -1.055489 -2.948270 0.096349 14 1 0 0.674724 -3.274357 -0.497304 15 1 0 1.571730 -2.045924 1.446910 16 1 0 -0.143352 -1.762930 2.081303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379675 0.000000 3 H 1.099073 2.148602 0.000000 4 H 1.101596 2.161315 1.857985 0.000000 5 H 2.167575 1.100614 2.499100 3.121976 0.000000 6 C 2.393015 1.393971 3.388252 2.705659 2.150998 7 C 2.738236 2.387846 3.832110 2.527367 3.374918 8 H 3.392276 2.173417 4.298017 3.799083 2.485560 9 H 3.831906 3.387631 4.921833 3.566167 4.281935 10 H 2.518573 2.694272 3.562111 1.881858 3.784298 11 C 2.148549 2.728603 2.636859 2.375980 3.466852 12 C 2.890667 3.021490 3.698075 2.894808 3.870160 13 H 2.476290 3.459461 2.725157 2.385885 4.235780 14 H 2.388124 2.748891 2.568898 3.016770 3.148193 15 H 3.510283 3.226003 4.313165 3.732793 3.875311 16 H 3.617630 3.893588 4.448667 3.298921 4.838946 6 7 8 9 10 6 C 0.000000 7 C 1.375158 0.000000 8 H 1.099969 2.142174 0.000000 9 H 2.149128 1.098400 2.469516 0.000000 10 H 2.159150 1.100666 3.106928 1.852067 0.000000 11 C 3.026792 2.840028 3.872753 3.627614 2.821016 12 C 2.653466 2.081064 3.343333 2.539602 2.357109 13 H 3.877090 3.496824 4.825173 4.284808 3.134663 14 H 3.309769 3.532297 3.989038 4.337174 3.699878 15 H 2.635118 2.369673 2.965616 2.566962 3.042680 16 H 3.363350 2.367678 4.054595 2.514984 2.384367 11 12 13 14 15 11 C 0.000000 12 C 1.367692 0.000000 13 H 1.101188 2.138595 0.000000 14 H 1.099336 2.146464 1.858062 0.000000 15 H 2.136469 1.100650 3.088774 2.468530 0.000000 16 H 2.155712 1.100251 2.485370 3.098851 1.850418 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.556408 -1.339501 -0.513282 2 6 0 1.324525 -0.549134 0.316671 3 1 0 0.595587 -2.433423 -0.414488 4 1 0 0.226174 -0.969075 -1.496768 5 1 0 1.966792 -0.988733 1.094872 6 6 0 1.142525 0.832822 0.301580 7 6 0 0.216975 1.377255 -0.557495 8 1 0 1.619167 1.472140 1.059219 9 1 0 -0.018796 2.448986 -0.509653 10 1 0 -0.013702 0.897278 -1.520757 11 6 0 -1.388989 -0.825217 0.239848 12 6 0 -1.494389 0.537883 0.277677 13 1 0 -1.919176 -1.391209 -0.541925 14 1 0 -1.154824 -1.392970 1.151639 15 1 0 -1.314309 1.069323 1.224553 16 1 0 -2.129243 1.083030 -0.436694 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4936167 3.8657248 2.5227359 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.8566472138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\TS_OPT_HESSIAN\opt hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999443 0.001152 -0.001045 0.033332 Ang= 3.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.114135633013 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002443668 -0.002105534 -0.007192628 2 6 0.001996182 -0.002166829 -0.004947303 3 1 -0.000408214 -0.001344354 0.001764762 4 1 -0.001686547 -0.002687790 -0.002573034 5 1 -0.001172242 -0.001239700 -0.000623600 6 6 0.005879052 0.006287450 -0.000719517 7 6 -0.002558084 0.005590419 0.012097899 8 1 0.000805309 -0.000467642 -0.002373701 9 1 0.000211599 0.000119849 0.000953144 10 1 -0.000776058 0.002536211 0.003022393 11 6 -0.007538200 -0.009454733 -0.011853293 12 6 0.007960939 0.004970256 0.014372392 13 1 0.000281652 0.001632088 -0.002704044 14 1 0.000001637 -0.000412919 -0.000353009 15 1 0.001021406 -0.001188255 0.001535779 16 1 -0.001574763 -0.000068517 -0.000406239 ------------------------------------------------------------------- Cartesian Forces: Max 0.014372392 RMS 0.004568815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021085008 RMS 0.003667192 Search for a saddle point. Step number 27 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09691 -0.00703 0.00404 0.00597 0.00990 Eigenvalues --- 0.01116 0.01331 0.01401 0.01524 0.01844 Eigenvalues --- 0.02285 0.02392 0.02710 0.03201 0.03359 Eigenvalues --- 0.03970 0.04034 0.04584 0.04944 0.05324 Eigenvalues --- 0.05724 0.06138 0.06521 0.06702 0.08002 Eigenvalues --- 0.08367 0.08935 0.12133 0.34903 0.37044 Eigenvalues --- 0.37402 0.37918 0.38450 0.38610 0.39102 Eigenvalues --- 0.40034 0.40247 0.41955 0.42295 0.48728 Eigenvalues --- 0.50096 0.60991 Eigenvectors required to have negative eigenvalues: R11 R4 D39 R1 D43 1 0.57688 0.55877 0.19089 -0.17077 -0.16833 D21 D4 D24 R7 D36 1 0.16267 -0.15264 0.14752 -0.14602 0.14304 RFO step: Lambda0=4.891979355D-05 Lambda=-1.27616312D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.834 Iteration 1 RMS(Cart)= 0.11494688 RMS(Int)= 0.00613517 Iteration 2 RMS(Cart)= 0.00754456 RMS(Int)= 0.00205525 Iteration 3 RMS(Cart)= 0.00004772 RMS(Int)= 0.00205499 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00205499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60721 0.00567 0.00000 0.01223 0.01040 2.61761 R2 2.07695 -0.00048 0.00000 -0.00210 -0.00210 2.07485 R3 2.08172 -0.00115 0.00000 -0.00337 -0.00337 2.07834 R4 4.06017 0.00045 0.00000 -0.04717 -0.04688 4.01329 R5 2.07986 -0.00011 0.00000 0.00288 0.00288 2.08273 R6 2.63422 0.01425 0.00000 0.01414 0.01407 2.64830 R7 2.59867 0.01365 0.00000 0.02473 0.02650 2.62517 R8 2.07864 0.00037 0.00000 0.00580 0.00580 2.08444 R9 2.07568 0.00094 0.00000 0.00221 0.00221 2.07788 R10 2.07996 0.00046 0.00000 -0.00050 -0.00050 2.07946 R11 3.93264 0.00579 0.00000 0.12247 0.12227 4.05491 R12 2.58456 0.02109 0.00000 0.05443 0.05441 2.63897 R13 2.08094 -0.00061 0.00000 -0.00569 -0.00569 2.07525 R14 2.07744 0.00043 0.00000 0.00031 0.00031 2.07776 R15 2.07993 0.00137 0.00000 -0.00045 -0.00045 2.07948 R16 2.07917 0.00058 0.00000 -0.00075 -0.00075 2.07842 A1 2.09008 0.00204 0.00000 0.01758 0.01784 2.10792 A2 2.10752 0.00055 0.00000 0.01500 0.01339 2.12092 A3 1.72755 -0.00279 0.00000 -0.06556 -0.06311 1.66444 A4 2.01045 -0.00172 0.00000 -0.01447 -0.01459 1.99585 A5 1.81214 0.00023 0.00000 0.00650 0.00733 1.81948 A6 1.53181 0.00040 0.00000 0.01772 0.01583 1.54764 A7 2.11930 -0.00411 0.00000 -0.07757 -0.07623 2.04308 A8 2.08143 0.00476 0.00000 0.10786 0.10587 2.18730 A9 2.07124 -0.00077 0.00000 -0.03067 -0.02993 2.04131 A10 2.07960 0.00300 0.00000 0.08162 0.08320 2.16280 A11 2.10851 -0.00430 0.00000 -0.07764 -0.07854 2.02997 A12 2.08499 0.00110 0.00000 -0.00928 -0.01069 2.07430 A13 2.09850 0.00263 0.00000 0.02140 0.02030 2.11881 A14 2.11196 -0.00085 0.00000 -0.00083 0.00097 2.11293 A15 1.71438 -0.00414 0.00000 -0.01455 -0.02081 1.69358 A16 2.00272 -0.00158 0.00000 -0.02299 -0.02293 1.97979 A17 1.77169 0.00241 0.00000 0.04618 0.04884 1.82054 A18 1.57378 0.00119 0.00000 -0.02739 -0.02547 1.54831 A19 1.89445 0.00374 0.00000 0.08030 0.07590 1.97035 A20 1.63490 -0.00322 0.00000 -0.06754 -0.07112 1.56378 A21 1.54504 -0.00146 0.00000 -0.03487 -0.02869 1.51635 A22 2.08839 0.00271 0.00000 0.06188 0.06425 2.15264 A23 2.10388 -0.00215 0.00000 -0.04927 -0.04908 2.05481 A24 2.01079 -0.00037 0.00000 -0.00775 -0.00974 2.00104 A25 1.90446 0.00104 0.00000 0.02915 0.02485 1.92931 A26 1.58675 0.00128 0.00000 -0.05300 -0.05440 1.53235 A27 1.58489 -0.00140 0.00000 0.01297 0.01720 1.60209 A28 2.08565 -0.00236 0.00000 -0.01882 -0.01634 2.06930 A29 2.11802 0.00164 0.00000 0.01264 0.01057 2.12859 A30 1.99735 0.00034 0.00000 0.01010 0.01001 2.00736 D1 -0.02075 0.00142 0.00000 0.04512 0.04535 0.02460 D2 -2.99981 0.00235 0.00000 0.05031 0.05078 -2.94904 D3 -2.73621 -0.00050 0.00000 -0.00027 0.00035 -2.73586 D4 0.56792 0.00043 0.00000 0.00492 0.00577 0.57369 D5 1.92804 0.00062 0.00000 0.01559 0.01816 1.94620 D6 -1.05102 0.00155 0.00000 0.02078 0.02359 -1.02743 D7 0.88324 -0.00311 0.00000 0.00838 0.00666 0.88990 D8 3.02982 -0.00046 0.00000 0.06994 0.06640 3.09622 D9 -1.24328 -0.00092 0.00000 0.06001 0.05848 -1.18480 D10 3.04399 -0.00193 0.00000 0.00348 0.00397 3.04795 D11 -1.09262 0.00072 0.00000 0.06504 0.06371 -1.02891 D12 0.91747 0.00026 0.00000 0.05510 0.05578 0.97325 D13 -1.22495 -0.00359 0.00000 -0.00648 -0.00638 -1.23133 D14 0.92163 -0.00094 0.00000 0.05508 0.05336 0.97499 D15 2.93171 -0.00140 0.00000 0.04515 0.04544 2.97715 D16 -0.01926 0.00047 0.00000 0.03007 0.03260 0.01334 D17 2.96935 -0.00092 0.00000 -0.01044 -0.00908 2.96027 D18 -3.00281 0.00171 0.00000 0.03999 0.04236 -2.96045 D19 -0.01420 0.00032 0.00000 -0.00051 0.00069 -0.01351 D20 3.02689 -0.00200 0.00000 -0.07589 -0.07833 2.94856 D21 -0.52847 -0.00177 0.00000 -0.08793 -0.08831 -0.61678 D22 1.13286 -0.00308 0.00000 -0.12949 -0.13095 1.00191 D23 0.03619 -0.00014 0.00000 -0.02970 -0.02994 0.00625 D24 2.76401 0.00009 0.00000 -0.04175 -0.03993 2.72409 D25 -1.85784 -0.00122 0.00000 -0.08330 -0.08257 -1.94040 D26 -1.03671 0.00426 0.00000 0.22547 0.22214 -0.81457 D27 1.08885 0.00248 0.00000 0.18974 0.18699 1.27584 D28 3.08656 0.00282 0.00000 0.19895 0.19590 -3.00073 D29 3.09490 0.00212 0.00000 0.19343 0.19249 -2.99580 D30 -1.06272 0.00034 0.00000 0.15771 0.15733 -0.90539 D31 0.93498 0.00068 0.00000 0.16691 0.16624 1.10122 D32 1.08202 0.00322 0.00000 0.21861 0.21782 1.29984 D33 -3.07560 0.00145 0.00000 0.18288 0.18267 -2.89293 D34 -1.07790 0.00178 0.00000 0.19209 0.19158 -0.88632 D35 0.08059 0.00099 0.00000 -0.12501 -0.13002 -0.04943 D36 -1.70742 -0.00016 0.00000 -0.06911 -0.07072 -1.77813 D37 1.88208 0.00076 0.00000 -0.08158 -0.08405 1.79803 D38 -1.76230 0.00110 0.00000 -0.12643 -0.12992 -1.89222 D39 2.73288 -0.00004 0.00000 -0.07053 -0.07061 2.66226 D40 0.03919 0.00087 0.00000 -0.08300 -0.08395 -0.04476 D41 1.81856 0.00067 0.00000 -0.13738 -0.14131 1.67724 D42 0.03055 -0.00047 0.00000 -0.08148 -0.08201 -0.05146 D43 -2.66313 0.00044 0.00000 -0.09395 -0.09535 -2.75848 Item Value Threshold Converged? Maximum Force 0.021085 0.000450 NO RMS Force 0.003667 0.000300 NO Maximum Displacement 0.420206 0.001800 NO RMS Displacement 0.116374 0.001200 NO Predicted change in Energy=-9.550772D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.214172 -1.340922 -1.566467 2 6 0 1.030848 -0.746928 -1.440674 3 1 0 -0.435392 -2.008819 -2.409376 4 1 0 -1.103910 -0.920916 -1.074991 5 1 0 1.768905 -0.957168 -2.231733 6 6 0 1.491365 -0.062553 -0.307745 7 6 0 0.750414 0.095957 0.856595 8 1 0 2.563004 0.198509 -0.296315 9 1 0 1.208797 0.479404 1.779582 10 1 0 -0.341026 0.231498 0.820987 11 6 0 0.021947 -2.649600 0.089397 12 6 0 0.430019 -1.988947 1.250078 13 1 0 -1.000245 -3.019304 -0.066914 14 1 0 0.791475 -3.164227 -0.503805 15 1 0 1.487725 -2.051913 1.547060 16 1 0 -0.269902 -1.762493 2.067700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385181 0.000000 3 H 1.097963 2.163473 0.000000 4 H 1.099813 2.172830 1.846898 0.000000 5 H 2.126603 1.102136 2.448766 3.097165 0.000000 6 C 2.475371 1.401418 3.452129 2.839174 2.139881 7 C 2.977629 2.463035 4.062362 2.864188 3.418211 8 H 3.419918 2.133286 4.281087 3.912251 2.389984 9 H 4.066259 3.450449 5.142176 3.931679 4.297453 10 H 2.861561 2.820366 3.932324 2.346227 3.896644 11 C 2.123741 2.641810 2.619853 2.368904 3.362118 12 C 2.961054 3.023864 3.760443 2.983216 3.870425 13 H 2.384017 3.343090 2.612904 2.330279 4.075173 14 H 2.337738 2.603529 2.543889 2.991854 2.968538 15 H 3.618841 3.292154 4.399275 3.856278 3.944212 16 H 3.658961 3.877114 4.486900 3.358620 4.826013 6 7 8 9 10 6 C 0.000000 7 C 1.389181 0.000000 8 H 1.103038 2.150628 0.000000 9 H 2.174970 1.099569 2.494419 0.000000 10 H 2.172133 1.100400 3.111727 1.839107 0.000000 11 C 3.001620 2.942336 3.836336 3.749134 2.994612 12 C 2.695229 2.145765 3.424314 2.641899 2.389353 13 H 3.874080 3.690870 4.806630 4.531046 3.433752 14 H 3.185697 3.532870 3.806490 4.320192 3.816881 15 H 2.719902 2.373544 3.101396 2.557232 3.014212 16 H 3.410952 2.441650 4.178451 2.701049 2.352733 11 12 13 14 15 11 C 0.000000 12 C 1.396482 0.000000 13 H 1.098176 2.200399 0.000000 14 H 1.099501 2.141970 1.849902 0.000000 15 H 2.151863 1.100411 3.119415 2.434759 0.000000 16 H 2.187651 1.099853 2.582547 3.115127 1.855824 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538160 0.010479 -0.512013 2 6 0 0.979379 1.005321 0.273341 3 1 0 2.565424 -0.334412 -0.335092 4 1 0 1.150748 -0.214820 -1.516373 5 1 0 1.618131 1.443087 1.057599 6 6 0 -0.374825 1.365911 0.282189 7 6 0 -1.345978 0.750625 -0.497624 8 1 0 -0.692994 2.051305 1.085741 9 1 0 -2.416786 0.938208 -0.332597 10 1 0 -1.115908 0.391011 -1.511837 11 6 0 0.322503 -1.553447 0.253879 12 6 0 -1.039353 -1.245537 0.227375 13 1 0 0.796532 -2.254293 -0.446195 14 1 0 0.858185 -1.422735 1.205122 15 1 0 -1.526838 -0.934877 1.163726 16 1 0 -1.715820 -1.662593 -0.532976 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1512861 3.9634417 2.4099133 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6983193034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\TS_OPT_HESSIAN\opt hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.821729 -0.003427 -0.002056 -0.569865 Ang= -69.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.115368921039 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006831978 0.013189277 0.009414899 2 6 -0.006511777 0.000617064 -0.003038424 3 1 0.001638700 -0.000481941 0.000337142 4 1 0.000225441 0.000977833 0.001037666 5 1 0.002419008 0.000052575 -0.000532006 6 6 -0.007551655 -0.001119592 0.008300345 7 6 0.000134131 -0.001051386 -0.017298734 8 1 0.000199891 0.000643982 0.000979166 9 1 0.002065987 -0.002343554 -0.001964457 10 1 -0.000554931 -0.002265507 -0.001352287 11 6 0.008320033 0.003369798 0.016763028 12 6 -0.006009794 -0.010215487 -0.014240711 13 1 -0.000588130 0.002913014 0.003706795 14 1 0.000543406 -0.003998366 0.000714566 15 1 -0.000377931 -0.000255673 0.000571247 16 1 -0.000784360 -0.000032038 -0.003398235 ------------------------------------------------------------------- Cartesian Forces: Max 0.017298734 RMS 0.005736039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024359544 RMS 0.004492385 Search for a saddle point. Step number 28 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09710 -0.00803 0.00424 0.00740 0.00919 Eigenvalues --- 0.01120 0.01365 0.01423 0.01561 0.01875 Eigenvalues --- 0.02273 0.02477 0.02714 0.03348 0.03386 Eigenvalues --- 0.04045 0.04084 0.04590 0.05120 0.05401 Eigenvalues --- 0.06155 0.06467 0.06694 0.07791 0.08086 Eigenvalues --- 0.08806 0.09175 0.12118 0.35665 0.37051 Eigenvalues --- 0.37520 0.37939 0.38462 0.38621 0.39265 Eigenvalues --- 0.40063 0.40270 0.41961 0.42473 0.49402 Eigenvalues --- 0.50115 0.62597 Eigenvectors required to have negative eigenvalues: R11 R4 D43 D39 R1 1 0.58562 0.54475 -0.18157 0.18061 -0.16658 D21 D4 D41 R7 D24 1 0.15272 -0.14885 -0.14524 -0.14440 0.14049 RFO step: Lambda0=7.808543460D-04 Lambda=-1.33321407D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.732 Iteration 1 RMS(Cart)= 0.08532963 RMS(Int)= 0.00428100 Iteration 2 RMS(Cart)= 0.00437674 RMS(Int)= 0.00158481 Iteration 3 RMS(Cart)= 0.00001212 RMS(Int)= 0.00158477 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00158477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61761 -0.01087 0.00000 -0.00493 -0.00277 2.61484 R2 2.07485 -0.00030 0.00000 0.00230 0.00230 2.07715 R3 2.07834 0.00065 0.00000 0.00063 0.00063 2.07897 R4 4.01329 0.00550 0.00000 0.00585 0.00610 4.01939 R5 2.08273 0.00199 0.00000 0.00288 0.00288 2.08562 R6 2.64830 -0.01095 0.00000 0.00268 0.00397 2.65227 R7 2.62517 -0.01691 0.00000 -0.01001 -0.01079 2.61438 R8 2.08444 0.00036 0.00000 0.00349 0.00349 2.08793 R9 2.07788 -0.00160 0.00000 -0.00126 -0.00126 2.07662 R10 2.07946 0.00032 0.00000 -0.00010 -0.00010 2.07936 R11 4.05491 0.00058 0.00000 -0.01904 -0.02028 4.03462 R12 2.63897 -0.02436 0.00000 -0.03149 -0.03266 2.60631 R13 2.07525 -0.00096 0.00000 0.00342 0.00342 2.07867 R14 2.07776 0.00187 0.00000 0.00294 0.00294 2.08070 R15 2.07948 -0.00019 0.00000 -0.00003 -0.00003 2.07945 R16 2.07842 -0.00203 0.00000 0.00193 0.00193 2.08035 A1 2.10792 -0.00317 0.00000 -0.04173 -0.03992 2.06800 A2 2.12092 0.00078 0.00000 0.01349 0.01117 2.13208 A3 1.66444 0.00922 0.00000 0.10446 0.10520 1.76964 A4 1.99585 0.00157 0.00000 0.01486 0.01437 2.01023 A5 1.81948 -0.00463 0.00000 -0.07296 -0.07351 1.74597 A6 1.54764 -0.00262 0.00000 0.00378 0.00369 1.55133 A7 2.04308 0.00547 0.00000 0.06134 0.06029 2.10336 A8 2.18730 -0.00823 0.00000 -0.09915 -0.09813 2.08917 A9 2.04131 0.00268 0.00000 0.03294 0.03255 2.07385 A10 2.16280 -0.00464 0.00000 -0.02341 -0.02532 2.13748 A11 2.02997 0.00354 0.00000 0.00414 0.00517 2.03515 A12 2.07430 0.00117 0.00000 0.01805 0.01913 2.09343 A13 2.11881 -0.00377 0.00000 -0.05604 -0.05255 2.06625 A14 2.11293 0.00108 0.00000 0.01856 0.01610 2.12903 A15 1.69358 0.00864 0.00000 0.09092 0.09192 1.78549 A16 1.97979 0.00234 0.00000 0.04115 0.04012 2.01991 A17 1.82054 -0.00440 0.00000 -0.08441 -0.08450 1.73604 A18 1.54831 -0.00362 0.00000 -0.01489 -0.01583 1.53248 A19 1.97035 -0.00678 0.00000 -0.07368 -0.07499 1.89536 A20 1.56378 0.00402 0.00000 0.00835 0.00379 1.56757 A21 1.51635 0.00413 0.00000 0.10793 0.10704 1.62339 A22 2.15264 -0.00403 0.00000 -0.07192 -0.07389 2.07875 A23 2.05481 0.00280 0.00000 0.04741 0.05019 2.10499 A24 2.00104 0.00110 0.00000 0.01474 0.01330 2.01435 A25 1.92931 -0.00189 0.00000 0.00793 0.00629 1.93560 A26 1.53235 0.00159 0.00000 0.02887 0.02989 1.56224 A27 1.60209 0.00030 0.00000 -0.00325 -0.00470 1.59739 A28 2.06930 0.00226 0.00000 0.04079 0.03874 2.10804 A29 2.12859 -0.00270 0.00000 -0.05945 -0.05762 2.07097 A30 2.00736 0.00063 0.00000 0.00730 0.00723 2.01460 D1 0.02460 -0.00119 0.00000 -0.00148 -0.00170 0.02290 D2 -2.94904 -0.00103 0.00000 0.02933 0.02852 -2.92052 D3 -2.73586 0.00106 0.00000 0.03742 0.03749 -2.69837 D4 0.57369 0.00122 0.00000 0.06823 0.06771 0.64140 D5 1.94620 -0.00162 0.00000 -0.03295 -0.03561 1.91059 D6 -1.02743 -0.00146 0.00000 -0.00214 -0.00539 -1.03282 D7 0.88990 0.00429 0.00000 0.11527 0.11513 1.00503 D8 3.09622 -0.00021 0.00000 0.01624 0.01723 3.11345 D9 -1.18480 0.00050 0.00000 0.02694 0.02989 -1.15491 D10 3.04795 0.00298 0.00000 0.08846 0.08621 3.13417 D11 -1.02891 -0.00152 0.00000 -0.01056 -0.01169 -1.04060 D12 0.97325 -0.00080 0.00000 0.00014 0.00097 0.97422 D13 -1.23133 0.00348 0.00000 0.09817 0.09613 -1.13520 D14 0.97499 -0.00102 0.00000 -0.00086 -0.00177 0.97322 D15 2.97715 -0.00031 0.00000 0.00984 0.01089 2.98804 D16 0.01334 -0.00048 0.00000 -0.02008 -0.02100 -0.00766 D17 2.96027 0.00011 0.00000 -0.02507 -0.02458 2.93569 D18 -2.96045 -0.00056 0.00000 0.00823 0.00603 -2.95442 D19 -0.01351 0.00004 0.00000 0.00324 0.00245 -0.01107 D20 2.94856 0.00080 0.00000 -0.08592 -0.08468 2.86388 D21 -0.61678 0.00036 0.00000 -0.06594 -0.06536 -0.68214 D22 1.00191 0.00153 0.00000 -0.02528 -0.02319 0.97873 D23 0.00625 -0.00003 0.00000 -0.07921 -0.07931 -0.07306 D24 2.72409 -0.00048 0.00000 -0.05923 -0.05999 2.66410 D25 -1.94040 0.00069 0.00000 -0.01857 -0.01782 -1.95822 D26 -0.81457 -0.00393 0.00000 0.06244 0.06479 -0.74978 D27 1.27584 -0.00115 0.00000 0.11972 0.12106 1.39690 D28 -3.00073 -0.00050 0.00000 0.12760 0.12898 -2.87175 D29 -2.99580 -0.00183 0.00000 0.11476 0.11699 -2.87881 D30 -0.90539 0.00095 0.00000 0.17205 0.17326 -0.73213 D31 1.10122 0.00160 0.00000 0.17993 0.18118 1.28240 D32 1.29984 -0.00289 0.00000 0.08360 0.08471 1.38455 D33 -2.89293 -0.00011 0.00000 0.14088 0.14097 -2.75196 D34 -0.88632 0.00054 0.00000 0.14876 0.14889 -0.73743 D35 -0.04943 0.00016 0.00000 -0.08921 -0.08465 -0.13408 D36 -1.77813 -0.00170 0.00000 -0.14857 -0.14531 -1.92345 D37 1.79803 -0.00240 0.00000 -0.12117 -0.11777 1.68026 D38 -1.89222 0.00267 0.00000 0.00325 0.00290 -1.88932 D39 2.66226 0.00081 0.00000 -0.05611 -0.05776 2.60450 D40 -0.04476 0.00011 0.00000 -0.02870 -0.03023 -0.07498 D41 1.67724 0.00264 0.00000 0.02466 0.02610 1.70334 D42 -0.05146 0.00078 0.00000 -0.03470 -0.03456 -0.08602 D43 -2.75848 0.00008 0.00000 -0.00730 -0.00702 -2.76550 Item Value Threshold Converged? Maximum Force 0.024360 0.000450 NO RMS Force 0.004492 0.000300 NO Maximum Displacement 0.258166 0.001800 NO RMS Displacement 0.085975 0.001200 NO Predicted change in Energy=-7.917242D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.185886 -1.307908 -1.491556 2 6 0 1.050104 -0.685955 -1.504720 3 1 0 -0.434309 -1.997953 -2.310290 4 1 0 -1.049819 -0.882572 -0.959554 5 1 0 1.758563 -0.864632 -2.331900 6 6 0 1.504195 -0.016954 -0.357502 7 6 0 0.755798 0.057976 0.803653 8 1 0 2.566736 0.285893 -0.349321 9 1 0 1.261487 0.355287 1.732882 10 1 0 -0.334808 0.202977 0.785803 11 6 0 0.059094 -2.695782 0.101489 12 6 0 0.392548 -1.999277 1.244238 13 1 0 -0.979166 -3.031892 -0.036409 14 1 0 0.819875 -3.275833 -0.443567 15 1 0 1.401958 -2.075330 1.675720 16 1 0 -0.406518 -1.736468 1.954414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383716 0.000000 3 H 1.099182 2.138635 0.000000 4 H 1.100145 2.178426 1.856722 0.000000 5 H 2.164152 1.103661 2.468515 3.125806 0.000000 6 C 2.410190 1.403520 3.390506 2.763105 2.163679 7 C 2.832030 2.443078 3.916611 2.693285 3.418835 8 H 3.379620 2.140001 4.250602 3.849307 2.430529 9 H 3.906163 3.407481 4.976012 3.758143 4.272907 10 H 2.737027 2.820404 3.799972 2.176219 3.904109 11 C 2.126970 2.757066 2.558729 2.375549 3.487504 12 C 2.880477 3.116723 3.649434 2.860796 3.992766 13 H 2.391415 3.431806 2.556646 2.340249 4.178690 14 H 2.445928 2.808294 2.586621 3.080535 3.203252 15 H 3.625166 3.488461 4.389321 3.791906 4.201663 16 H 3.479519 3.897554 4.272803 3.103898 4.880590 6 7 8 9 10 6 C 0.000000 7 C 1.383471 0.000000 8 H 1.104887 2.158886 0.000000 9 H 2.137095 1.098900 2.458466 0.000000 10 H 2.176568 1.100348 3.116783 1.862341 0.000000 11 C 3.078166 2.926024 3.921974 3.662815 3.004371 12 C 2.780455 2.135031 3.533910 2.556912 2.364134 13 H 3.919188 3.641852 4.866110 4.429887 3.399353 14 H 3.331064 3.560048 3.968160 4.256405 3.866104 15 H 2.895057 2.393537 3.321576 2.435344 2.999832 16 H 3.457240 2.428016 4.270524 2.684540 2.265444 11 12 13 14 15 11 C 0.000000 12 C 1.379198 0.000000 13 H 1.099986 2.141950 0.000000 14 H 1.101059 2.158909 1.860600 0.000000 15 H 2.160196 1.100395 3.084825 2.504277 0.000000 16 H 2.137852 1.100875 2.443240 3.102256 1.860936 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.381221 -1.391287 -0.523842 2 6 0 1.298485 -0.706209 0.253309 3 1 0 0.269133 -2.473950 -0.370620 4 1 0 0.054858 -1.021502 -1.507236 5 1 0 1.917038 -1.242333 0.993600 6 6 0 1.280323 0.697012 0.275933 7 6 0 0.377047 1.440085 -0.462935 8 1 0 1.890343 1.187251 1.055880 9 1 0 0.237458 2.499217 -0.205378 10 1 0 0.085082 1.154390 -1.484649 11 6 0 -1.458231 -0.708328 0.297124 12 6 0 -1.498967 0.666932 0.201264 13 1 0 -2.007425 -1.312523 -0.439967 14 1 0 -1.274277 -1.197540 1.266229 15 1 0 -1.429130 1.296483 1.101074 16 1 0 -2.022347 1.121274 -0.654055 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4113706 3.7585026 2.4016912 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7719271305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\TS_OPT_HESSIAN\opt hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.791997 -0.002151 -0.004686 0.610503 Ang= -75.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.113028091384 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002828959 -0.001283181 -0.006256998 2 6 -0.004443108 0.000830325 0.011068661 3 1 -0.002118564 -0.000069193 -0.000311559 4 1 0.001427104 0.000073442 0.000934799 5 1 -0.001752725 0.000369338 0.001760888 6 6 0.001385371 -0.003950035 -0.003045346 7 6 0.003349510 0.000127150 -0.004548830 8 1 -0.001429694 0.000187297 0.002017574 9 1 -0.001824071 0.002221424 0.000976987 10 1 0.000794625 -0.000960053 -0.000790777 11 6 0.000896784 -0.000307750 -0.001248976 12 6 0.001488679 -0.001439904 0.001879915 13 1 -0.000516328 0.000334589 -0.002155389 14 1 -0.000904601 0.001533791 0.000241258 15 1 -0.000318681 0.001141318 -0.001432018 16 1 0.001136739 0.001191441 0.000909811 ------------------------------------------------------------------- Cartesian Forces: Max 0.011068661 RMS 0.002530476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005506969 RMS 0.001575203 Search for a saddle point. Step number 29 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09800 -0.00039 0.00410 0.00770 0.01109 Eigenvalues --- 0.01199 0.01373 0.01470 0.01612 0.01900 Eigenvalues --- 0.02259 0.02476 0.02708 0.03375 0.03503 Eigenvalues --- 0.04022 0.04113 0.04644 0.05097 0.05383 Eigenvalues --- 0.06176 0.06474 0.06714 0.07988 0.08410 Eigenvalues --- 0.08883 0.10564 0.12422 0.35605 0.37062 Eigenvalues --- 0.37558 0.38020 0.38463 0.38657 0.39278 Eigenvalues --- 0.40062 0.40409 0.41963 0.42412 0.49575 Eigenvalues --- 0.50886 0.62758 Eigenvectors required to have negative eigenvalues: R11 R4 D39 D43 R1 1 0.58697 0.54828 0.18024 -0.17770 -0.16834 D21 R7 D4 D24 D36 1 0.15117 -0.14691 -0.14580 0.14296 0.14098 RFO step: Lambda0=1.699902246D-05 Lambda=-2.16532475D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08499900 RMS(Int)= 0.00491349 Iteration 2 RMS(Cart)= 0.00585782 RMS(Int)= 0.00119972 Iteration 3 RMS(Cart)= 0.00002507 RMS(Int)= 0.00119944 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00119944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61484 -0.00374 0.00000 0.00202 0.00299 2.61783 R2 2.07715 0.00075 0.00000 -0.00012 -0.00012 2.07704 R3 2.07897 -0.00064 0.00000 0.00078 0.00078 2.07975 R4 4.01939 -0.00225 0.00000 -0.00539 -0.00560 4.01379 R5 2.08562 -0.00250 0.00000 -0.00312 -0.00312 2.08250 R6 2.65227 -0.00482 0.00000 -0.01008 -0.00888 2.64339 R7 2.61438 -0.00522 0.00000 0.00058 0.00087 2.61525 R8 2.08793 -0.00131 0.00000 -0.00451 -0.00451 2.08342 R9 2.07662 0.00059 0.00000 0.00001 0.00001 2.07663 R10 2.07936 -0.00090 0.00000 0.00111 0.00111 2.08047 R11 4.03462 -0.00049 0.00000 -0.00443 -0.00503 4.02959 R12 2.60631 0.00216 0.00000 0.01489 0.01367 2.61998 R13 2.07867 0.00066 0.00000 -0.00050 -0.00050 2.07817 R14 2.08070 -0.00155 0.00000 -0.00174 -0.00174 2.07896 R15 2.07945 -0.00093 0.00000 -0.00004 -0.00004 2.07941 R16 2.08035 0.00005 0.00000 -0.00120 -0.00120 2.07915 A1 2.06800 0.00246 0.00000 0.03665 0.03730 2.10530 A2 2.13208 -0.00147 0.00000 -0.02327 -0.02371 2.10837 A3 1.76964 -0.00404 0.00000 -0.00668 -0.00861 1.76103 A4 2.01023 -0.00044 0.00000 -0.01217 -0.01217 1.99805 A5 1.74597 0.00112 0.00000 0.00961 0.01035 1.75632 A6 1.55133 0.00152 0.00000 -0.00993 -0.00978 1.54155 A7 2.10336 -0.00293 0.00000 -0.01699 -0.01663 2.08674 A8 2.08917 0.00551 0.00000 0.02872 0.02754 2.11671 A9 2.07385 -0.00236 0.00000 -0.00652 -0.00618 2.06767 A10 2.13748 -0.00091 0.00000 -0.02147 -0.02325 2.11422 A11 2.03515 0.00282 0.00000 0.02224 0.02307 2.05822 A12 2.09343 -0.00174 0.00000 0.00011 0.00099 2.09442 A13 2.06625 0.00080 0.00000 0.03664 0.03768 2.10393 A14 2.12903 -0.00023 0.00000 -0.01530 -0.01608 2.11295 A15 1.78549 -0.00185 0.00000 -0.01865 -0.02145 1.76404 A16 2.01991 -0.00057 0.00000 -0.02954 -0.02966 1.99025 A17 1.73604 0.00109 0.00000 0.03916 0.04014 1.77618 A18 1.53248 0.00076 0.00000 -0.00358 -0.00315 1.52933 A19 1.89536 0.00044 0.00000 0.03768 0.03208 1.92744 A20 1.56757 -0.00163 0.00000 0.00815 0.00997 1.57754 A21 1.62339 -0.00007 0.00000 -0.04021 -0.03787 1.58552 A22 2.07875 0.00151 0.00000 0.00959 0.00984 2.08859 A23 2.10499 -0.00064 0.00000 -0.01407 -0.01355 2.09144 A24 2.01435 -0.00037 0.00000 0.00173 0.00147 2.01581 A25 1.93560 -0.00060 0.00000 -0.02223 -0.02794 1.90766 A26 1.56224 -0.00070 0.00000 0.04666 0.04932 1.61155 A27 1.59739 -0.00008 0.00000 -0.03515 -0.03297 1.56441 A28 2.10804 0.00033 0.00000 -0.01369 -0.01365 2.09439 A29 2.07097 0.00067 0.00000 0.01320 0.01348 2.08445 A30 2.01460 -0.00043 0.00000 0.00592 0.00611 2.02071 D1 0.02290 0.00038 0.00000 0.00335 0.00341 0.02631 D2 -2.92052 -0.00064 0.00000 -0.02633 -0.02591 -2.94643 D3 -2.69837 -0.00107 0.00000 0.00232 0.00204 -2.69634 D4 0.64140 -0.00209 0.00000 -0.02736 -0.02729 0.61411 D5 1.91059 0.00012 0.00000 0.02495 0.02525 1.93584 D6 -1.03282 -0.00090 0.00000 -0.00474 -0.00407 -1.03690 D7 1.00503 -0.00183 0.00000 -0.14859 -0.14970 0.85533 D8 3.11345 -0.00075 0.00000 -0.12771 -0.12787 2.98558 D9 -1.15491 -0.00122 0.00000 -0.12638 -0.12671 -1.28162 D10 3.13417 -0.00015 0.00000 -0.10814 -0.10886 3.02531 D11 -1.04060 0.00093 0.00000 -0.08725 -0.08703 -1.12762 D12 0.97422 0.00046 0.00000 -0.08592 -0.08586 0.88836 D13 -1.13520 -0.00024 0.00000 -0.12177 -0.12251 -1.25770 D14 0.97322 0.00084 0.00000 -0.10088 -0.10067 0.87255 D15 2.98804 0.00037 0.00000 -0.09956 -0.09951 2.88853 D16 -0.00766 -0.00005 0.00000 0.04539 0.04546 0.03780 D17 2.93569 0.00072 0.00000 0.05072 0.05051 2.98620 D18 -2.95442 -0.00097 0.00000 0.01749 0.01769 -2.93673 D19 -0.01107 -0.00020 0.00000 0.02282 0.02274 0.01167 D20 2.86388 0.00176 0.00000 0.07630 0.07586 2.93974 D21 -0.68214 0.00164 0.00000 0.04675 0.04686 -0.63528 D22 0.97873 0.00130 0.00000 0.02614 0.02540 1.00413 D23 -0.07306 0.00046 0.00000 0.06850 0.06836 -0.00470 D24 2.66410 0.00034 0.00000 0.03894 0.03937 2.70346 D25 -1.95822 0.00000 0.00000 0.01833 0.01791 -1.94031 D26 -0.74978 -0.00016 0.00000 -0.17015 -0.16851 -0.91829 D27 1.39690 -0.00026 0.00000 -0.16946 -0.16861 1.22829 D28 -2.87175 -0.00071 0.00000 -0.16246 -0.16231 -3.03406 D29 -2.87881 -0.00080 0.00000 -0.21752 -0.21649 -3.09530 D30 -0.73213 -0.00090 0.00000 -0.21683 -0.21658 -0.94872 D31 1.28240 -0.00135 0.00000 -0.20984 -0.21029 1.07212 D32 1.38455 -0.00039 0.00000 -0.18843 -0.18742 1.19713 D33 -2.75196 -0.00049 0.00000 -0.18774 -0.18751 -2.93947 D34 -0.73743 -0.00094 0.00000 -0.18075 -0.18121 -0.91864 D35 -0.13408 -0.00083 0.00000 0.17366 0.17412 0.04004 D36 -1.92345 0.00031 0.00000 0.13672 0.13790 -1.78555 D37 1.68026 -0.00097 0.00000 0.12185 0.12155 1.80181 D38 -1.88932 0.00022 0.00000 0.13566 0.13623 -1.75310 D39 2.60450 0.00136 0.00000 0.09873 0.10000 2.70450 D40 -0.07498 0.00008 0.00000 0.08386 0.08365 0.00867 D41 1.70334 -0.00094 0.00000 0.14202 0.14137 1.84471 D42 -0.08602 0.00020 0.00000 0.10509 0.10514 0.01912 D43 -2.76550 -0.00108 0.00000 0.09022 0.08879 -2.67670 Item Value Threshold Converged? Maximum Force 0.005507 0.000450 NO RMS Force 0.001575 0.000300 NO Maximum Displacement 0.317189 0.001800 NO RMS Displacement 0.086067 0.001200 NO Predicted change in Energy=-1.436569D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.159454 -1.319804 -1.518659 2 6 0 1.081196 -0.705224 -1.472519 3 1 0 -0.410963 -2.012954 -2.333736 4 1 0 -1.029994 -0.870347 -1.017287 5 1 0 1.812298 -0.895375 -2.274867 6 6 0 1.504690 -0.008409 -0.335943 7 6 0 0.716647 0.054231 0.799983 8 1 0 2.553137 0.330551 -0.298916 9 1 0 1.127994 0.436119 1.744730 10 1 0 -0.379698 0.123892 0.727641 11 6 0 0.001778 -2.672903 0.110613 12 6 0 0.467218 -2.017264 1.240083 13 1 0 -1.067230 -2.916060 0.024129 14 1 0 0.681861 -3.314889 -0.468740 15 1 0 1.519040 -2.125345 1.544734 16 1 0 -0.238668 -1.754641 2.042133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385298 0.000000 3 H 1.099120 2.162959 0.000000 4 H 1.100557 2.166016 1.849807 0.000000 5 H 2.154018 1.102011 2.489043 3.108175 0.000000 6 C 2.426509 1.398822 3.417470 2.762569 2.154242 7 C 2.834012 2.423620 3.919816 2.684785 3.399545 8 H 3.401410 2.148670 4.291666 3.846692 2.440516 9 H 3.923072 3.414022 5.000024 3.740656 4.289325 10 H 2.679296 2.768095 3.733513 2.110964 3.854712 11 C 2.124006 2.746491 2.565293 2.363456 3.482542 12 C 2.913731 3.075163 3.680136 2.941562 3.927181 13 H 2.398393 3.426877 2.608796 2.295839 4.202408 14 H 2.406347 2.824428 2.523392 3.034327 3.223977 15 H 3.584775 3.363371 4.333598 3.825774 4.023453 16 H 3.588119 3.898217 4.386871 3.281497 4.856057 6 7 8 9 10 6 C 0.000000 7 C 1.383930 0.000000 8 H 1.102500 2.157922 0.000000 9 H 2.160719 1.098905 2.493726 0.000000 10 H 2.167863 1.100936 3.114169 1.845289 0.000000 11 C 3.091551 2.902332 3.962056 3.688458 2.889345 12 C 2.756031 2.132369 3.497401 2.590441 2.358901 13 H 3.898571 3.550605 4.873593 4.360801 3.195143 14 H 3.409911 3.600255 4.101189 4.378190 3.792552 15 H 2.831707 2.439065 3.240344 2.598848 3.054818 16 H 3.426932 2.393236 4.197941 2.599162 2.297099 11 12 13 14 15 11 C 0.000000 12 C 1.386434 0.000000 13 H 1.099720 2.154277 0.000000 14 H 1.100140 2.156381 1.860458 0.000000 15 H 2.158381 1.100374 3.102622 2.483941 0.000000 16 H 2.152159 1.100241 2.471386 3.096164 1.863965 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.357793 -1.426174 -0.494143 2 6 0 1.257889 -0.720039 0.287043 3 1 0 0.207344 -2.503910 -0.339498 4 1 0 0.075988 -1.065347 -1.494950 5 1 0 1.845598 -1.250579 1.053564 6 6 0 1.296930 0.678082 0.266170 7 6 0 0.407133 1.407395 -0.503001 8 1 0 1.925900 1.188298 1.014222 9 1 0 0.317002 2.494802 -0.372560 10 1 0 0.080372 1.045607 -1.490117 11 6 0 -1.487488 -0.664865 0.231630 12 6 0 -1.458769 0.720802 0.267712 13 1 0 -2.026143 -1.177219 -0.578758 14 1 0 -1.376483 -1.238991 1.163491 15 1 0 -1.307165 1.243241 1.224215 16 1 0 -1.983346 1.292896 -0.512069 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3908488 3.7863815 2.4143026 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.8579483541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\TS_OPT_HESSIAN\opt hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999893 0.003281 0.001251 0.014201 Ang= 1.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.112029712778 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002988119 0.001827563 0.000959785 2 6 -0.004594314 -0.001760924 0.000422436 3 1 0.001035289 0.000667026 -0.000207733 4 1 -0.000135514 0.000164338 0.000461573 5 1 -0.000060000 -0.000008541 0.000358199 6 6 -0.001097601 -0.004028066 0.002409146 7 6 0.000251073 0.001211566 -0.002079661 8 1 -0.000574667 0.000066435 0.000795393 9 1 0.001131324 -0.000472377 -0.000572164 10 1 -0.000233932 -0.000408046 -0.000647793 11 6 0.003471110 0.001714755 0.003881830 12 6 -0.001464841 -0.001593554 -0.004827901 13 1 -0.000128287 -0.000006094 -0.000488953 14 1 -0.000388221 0.000777374 -0.000314894 15 1 -0.001036116 0.001396597 -0.000533644 16 1 0.000836579 0.000451948 0.000384380 ------------------------------------------------------------------- Cartesian Forces: Max 0.004827901 RMS 0.001680635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005430593 RMS 0.001132554 Search for a saddle point. Step number 30 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09782 -0.00099 0.00372 0.00862 0.01099 Eigenvalues --- 0.01285 0.01366 0.01437 0.01720 0.02056 Eigenvalues --- 0.02287 0.02645 0.02798 0.03357 0.03735 Eigenvalues --- 0.04099 0.04168 0.04644 0.05073 0.05396 Eigenvalues --- 0.06166 0.06527 0.06848 0.07998 0.08403 Eigenvalues --- 0.08828 0.10983 0.12558 0.36104 0.37060 Eigenvalues --- 0.37746 0.38058 0.38468 0.38655 0.39303 Eigenvalues --- 0.40059 0.40412 0.41964 0.42771 0.49443 Eigenvalues --- 0.50785 0.62967 Eigenvectors required to have negative eigenvalues: R11 R4 D43 D39 R1 1 0.60448 0.55272 -0.18028 0.17276 -0.15996 D4 D24 R7 D21 D41 1 -0.15190 0.14082 -0.14046 0.13914 -0.13401 RFO step: Lambda0=4.666749077D-06 Lambda=-1.76677834D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09540470 RMS(Int)= 0.00507668 Iteration 2 RMS(Cart)= 0.00633591 RMS(Int)= 0.00186560 Iteration 3 RMS(Cart)= 0.00002137 RMS(Int)= 0.00186553 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00186553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61783 -0.00543 0.00000 -0.03754 -0.03723 2.58060 R2 2.07704 -0.00050 0.00000 -0.00027 -0.00027 2.07677 R3 2.07975 0.00038 0.00000 -0.00133 -0.00133 2.07842 R4 4.01379 -0.00110 0.00000 0.02184 0.02050 4.03429 R5 2.08250 -0.00030 0.00000 0.00086 0.00086 2.08336 R6 2.64339 -0.00155 0.00000 0.00421 0.00464 2.64803 R7 2.61525 -0.00447 0.00000 -0.00475 -0.00453 2.61072 R8 2.08342 -0.00050 0.00000 0.00106 0.00106 2.08448 R9 2.07663 -0.00023 0.00000 -0.00173 -0.00173 2.07490 R10 2.08047 0.00025 0.00000 -0.00173 -0.00173 2.07874 R11 4.02959 -0.00232 0.00000 -0.05596 -0.05490 3.97469 R12 2.61998 -0.00496 0.00000 -0.02812 -0.02863 2.59135 R13 2.07817 0.00016 0.00000 0.00372 0.00372 2.08189 R14 2.07896 -0.00053 0.00000 -0.00411 -0.00411 2.07485 R15 2.07941 -0.00128 0.00000 -0.00193 -0.00193 2.07748 R16 2.07915 -0.00015 0.00000 0.00307 0.00307 2.08222 A1 2.10530 -0.00066 0.00000 -0.05808 -0.05823 2.04707 A2 2.10837 0.00046 0.00000 0.04532 0.04635 2.15472 A3 1.76103 -0.00166 0.00000 -0.04083 -0.04416 1.71688 A4 1.99805 0.00031 0.00000 0.01884 0.01842 2.01648 A5 1.75632 0.00081 0.00000 0.03063 0.03139 1.78771 A6 1.54155 0.00080 0.00000 0.00620 0.00709 1.54864 A7 2.08674 -0.00018 0.00000 0.00188 0.00108 2.08781 A8 2.11671 0.00046 0.00000 -0.00636 -0.00476 2.11195 A9 2.06767 -0.00027 0.00000 0.00157 0.00047 2.06815 A10 2.11422 0.00065 0.00000 0.03771 0.03911 2.15333 A11 2.05822 0.00062 0.00000 -0.01842 -0.01919 2.03903 A12 2.09442 -0.00112 0.00000 -0.02222 -0.02299 2.07143 A13 2.10393 -0.00023 0.00000 -0.06779 -0.07386 2.03006 A14 2.11295 0.00006 0.00000 0.01717 0.02031 2.13325 A15 1.76404 -0.00213 0.00000 -0.11595 -0.11856 1.64548 A16 1.99025 0.00052 0.00000 0.07760 0.07786 2.06811 A17 1.77618 0.00034 0.00000 -0.02020 -0.02883 1.74735 A18 1.52933 0.00120 0.00000 0.09433 0.09423 1.62356 A19 1.92744 -0.00031 0.00000 -0.02653 -0.03091 1.89652 A20 1.57754 0.00004 0.00000 0.02507 0.02733 1.60487 A21 1.58552 -0.00037 0.00000 -0.03370 -0.03160 1.55392 A22 2.08859 0.00010 0.00000 -0.02036 -0.02085 2.06774 A23 2.09144 0.00036 0.00000 0.03853 0.03890 2.13034 A24 2.01581 -0.00020 0.00000 -0.00277 -0.00287 2.01294 A25 1.90766 0.00081 0.00000 0.04611 0.04314 1.95080 A26 1.61155 -0.00112 0.00000 -0.00901 -0.00744 1.60411 A27 1.56441 -0.00045 0.00000 -0.04443 -0.04423 1.52019 A28 2.09439 0.00014 0.00000 -0.00401 -0.00378 2.09061 A29 2.08445 0.00055 0.00000 0.02610 0.02665 2.11110 A30 2.02071 -0.00042 0.00000 -0.02191 -0.02243 1.99827 D1 0.02631 -0.00010 0.00000 -0.03603 -0.03606 -0.00975 D2 -2.94643 -0.00012 0.00000 -0.01602 -0.01521 -2.96164 D3 -2.69634 -0.00048 0.00000 -0.05737 -0.05813 -2.75447 D4 0.61411 -0.00050 0.00000 -0.03736 -0.03728 0.57684 D5 1.93584 -0.00053 0.00000 -0.05062 -0.04836 1.88748 D6 -1.03690 -0.00055 0.00000 -0.03061 -0.02750 -1.06440 D7 0.85533 0.00067 0.00000 -0.10455 -0.10251 0.75281 D8 2.98558 0.00072 0.00000 -0.12210 -0.12095 2.86462 D9 -1.28162 0.00051 0.00000 -0.12487 -0.12429 -1.40591 D10 3.02531 -0.00035 0.00000 -0.17084 -0.17006 2.85525 D11 -1.12762 -0.00029 0.00000 -0.18839 -0.18850 -1.31613 D12 0.88836 -0.00050 0.00000 -0.19116 -0.19184 0.69652 D13 -1.25770 0.00017 0.00000 -0.14879 -0.14758 -1.40528 D14 0.87255 0.00022 0.00000 -0.16634 -0.16602 0.70653 D15 2.88853 0.00002 0.00000 -0.16912 -0.16936 2.71918 D16 0.03780 -0.00075 0.00000 0.01872 0.01878 0.05658 D17 2.98620 -0.00006 0.00000 -0.00118 -0.00153 2.98467 D18 -2.93673 -0.00077 0.00000 0.03848 0.03934 -2.89739 D19 0.01167 -0.00009 0.00000 0.01857 0.01903 0.03070 D20 2.93974 0.00011 0.00000 -0.09164 -0.08836 2.85138 D21 -0.63528 0.00117 0.00000 -0.00009 -0.00050 -0.63578 D22 1.00413 0.00130 0.00000 0.04480 0.04079 1.04492 D23 -0.00470 -0.00078 0.00000 -0.07193 -0.06828 -0.07297 D24 2.70346 0.00028 0.00000 0.01962 0.01958 2.72304 D25 -1.94031 0.00040 0.00000 0.06451 0.06087 -1.87944 D26 -0.91829 -0.00015 0.00000 -0.14976 -0.14767 -1.06596 D27 1.22829 -0.00028 0.00000 -0.14542 -0.14290 1.08539 D28 -3.03406 -0.00073 0.00000 -0.16934 -0.16648 3.08265 D29 -3.09530 0.00080 0.00000 -0.02297 -0.02498 -3.12027 D30 -0.94872 0.00068 0.00000 -0.01863 -0.02021 -0.96893 D31 1.07212 0.00022 0.00000 -0.04255 -0.04379 1.02833 D32 1.19713 0.00001 0.00000 -0.12113 -0.12251 1.07463 D33 -2.93947 -0.00012 0.00000 -0.11679 -0.11774 -3.05721 D34 -0.91864 -0.00057 0.00000 -0.14071 -0.14132 -1.05996 D35 0.04004 -0.00019 0.00000 0.16754 0.16885 0.20889 D36 -1.78555 0.00061 0.00000 0.14926 0.15033 -1.63522 D37 1.80181 0.00003 0.00000 0.15426 0.15487 1.95668 D38 -1.75310 -0.00009 0.00000 0.16410 0.16518 -1.58791 D39 2.70450 0.00071 0.00000 0.14582 0.14667 2.85117 D40 0.00867 0.00013 0.00000 0.15082 0.15121 0.15988 D41 1.84471 -0.00067 0.00000 0.12695 0.12666 1.97138 D42 0.01912 0.00012 0.00000 0.10867 0.10815 0.12727 D43 -2.67670 -0.00046 0.00000 0.11367 0.11268 -2.56402 Item Value Threshold Converged? Maximum Force 0.005431 0.000450 NO RMS Force 0.001133 0.000300 NO Maximum Displacement 0.381580 0.001800 NO RMS Displacement 0.096550 0.001200 NO Predicted change in Energy=-1.453444D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.150941 -1.322594 -1.545617 2 6 0 1.081679 -0.745540 -1.433772 3 1 0 -0.311401 -2.008735 -2.388955 4 1 0 -1.062290 -0.897087 -1.100579 5 1 0 1.865216 -0.986771 -2.170866 6 6 0 1.443201 -0.032618 -0.282847 7 6 0 0.628143 0.083575 0.826573 8 1 0 2.499562 0.273435 -0.198132 9 1 0 1.113376 0.413518 1.754616 10 1 0 -0.464902 0.175963 0.744349 11 6 0 -0.020683 -2.658055 0.114857 12 6 0 0.538515 -1.989042 1.173224 13 1 0 -1.109758 -2.824283 0.114849 14 1 0 0.560033 -3.349066 -0.510283 15 1 0 1.623280 -2.044747 1.342810 16 1 0 -0.053176 -1.756375 2.073152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365596 0.000000 3 H 1.098979 2.109196 0.000000 4 H 1.099851 2.174991 1.859975 0.000000 5 H 2.137429 1.102466 2.414464 3.118309 0.000000 6 C 2.408301 1.401279 3.379254 2.773712 2.157109 7 C 2.865583 2.449956 3.949698 2.744662 3.414766 8 H 3.374640 2.139044 4.231964 3.856335 2.425323 9 H 3.937527 3.392674 5.006643 3.821432 4.235030 10 H 2.754666 2.825825 3.822833 2.216318 3.908948 11 C 2.134853 2.696510 2.602923 2.379755 3.402107 12 C 2.882984 2.939005 3.662221 2.987494 3.734651 13 H 2.435476 3.394377 2.751640 2.278948 4.177488 14 H 2.384112 2.811280 2.466839 2.998764 3.168829 15 H 3.465888 3.112985 4.203612 3.807828 3.677467 16 H 3.645986 3.822067 4.476691 3.439368 4.720615 6 7 8 9 10 6 C 0.000000 7 C 1.381533 0.000000 8 H 1.103061 2.142027 0.000000 9 H 2.111653 1.097988 2.398825 0.000000 10 H 2.177038 1.100020 3.112205 1.888924 0.000000 11 C 3.032168 2.905864 3.878561 3.661892 2.936877 12 C 2.601191 2.103317 3.293194 2.537868 2.424464 13 H 3.803834 3.461573 4.766656 4.256115 3.132664 14 H 3.439556 3.684406 4.120889 4.426397 3.879487 15 H 2.593039 2.405526 2.918277 2.544141 3.106479 16 H 3.280430 2.324559 3.974335 2.484098 2.381001 11 12 13 14 15 11 C 0.000000 12 C 1.371285 0.000000 13 H 1.101687 2.129458 0.000000 14 H 1.097965 2.164330 1.858598 0.000000 15 H 2.141642 1.099353 3.095975 2.503137 0.000000 16 H 2.156154 1.101863 2.468146 3.096260 1.851233 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040619 -1.488562 -0.495776 2 6 0 1.008564 -0.973795 0.318442 3 1 0 -0.304488 -2.510347 -0.284559 4 1 0 -0.149421 -1.125422 -1.516405 5 1 0 1.400022 -1.581209 1.151053 6 6 0 1.354043 0.382996 0.260600 7 6 0 0.714444 1.296032 -0.555434 8 1 0 2.030326 0.758467 1.046988 9 1 0 0.871481 2.356126 -0.316437 10 1 0 0.353841 1.032546 -1.560711 11 6 0 -1.598975 -0.300690 0.181195 12 6 0 -1.173325 0.995240 0.321946 13 1 0 -2.202312 -0.562284 -0.702698 14 1 0 -1.708300 -0.974845 1.040899 15 1 0 -0.816276 1.349621 1.299446 16 1 0 -1.547103 1.790026 -0.343417 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3070218 3.9798575 2.4991964 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.5695481878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\TS_OPT_HESSIAN\opt hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993250 -0.003804 0.004373 0.115848 Ang= -13.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.114909169626 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011141507 -0.006547068 -0.008118736 2 6 0.008513364 0.011383628 0.005976251 3 1 -0.004550431 -0.002131290 0.000132218 4 1 0.001414071 0.000366349 0.000701855 5 1 0.000404227 0.001487028 0.000181321 6 6 0.004902904 0.002301172 -0.003267089 7 6 0.006668666 -0.000488456 -0.009991965 8 1 0.000607406 0.000398438 0.000588757 9 1 -0.005461246 0.003781379 0.003420504 10 1 0.001904382 -0.001399488 0.001866897 11 6 -0.008619723 -0.004185038 -0.002735673 12 6 0.003570611 -0.002655011 0.012954080 13 1 0.000206992 -0.001768404 -0.001549146 14 1 0.001472419 0.001240139 -0.000247000 15 1 0.001327141 -0.001434947 0.001041875 16 1 -0.001219274 -0.000348430 -0.000954150 ------------------------------------------------------------------- Cartesian Forces: Max 0.012954080 RMS 0.004688156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016816899 RMS 0.003013326 Search for a saddle point. Step number 31 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09673 -0.00126 0.00215 0.00811 0.01038 Eigenvalues --- 0.01292 0.01391 0.01667 0.01707 0.02031 Eigenvalues --- 0.02346 0.02655 0.02941 0.03326 0.03731 Eigenvalues --- 0.04001 0.04399 0.04806 0.05373 0.05662 Eigenvalues --- 0.06125 0.06636 0.07303 0.08009 0.08419 Eigenvalues --- 0.08990 0.11207 0.12629 0.36639 0.37095 Eigenvalues --- 0.37932 0.38406 0.38548 0.38717 0.39426 Eigenvalues --- 0.40060 0.40388 0.41965 0.43839 0.49453 Eigenvalues --- 0.50252 0.63001 Eigenvectors required to have negative eigenvalues: R11 R4 D43 D39 D4 1 -0.59568 -0.55884 0.18125 -0.17717 0.16373 R1 D24 D21 D41 D3 1 0.16057 -0.14497 -0.13769 0.13719 0.13636 RFO step: Lambda0=1.073537554D-04 Lambda=-5.45536997D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.930 Iteration 1 RMS(Cart)= 0.07626420 RMS(Int)= 0.00390149 Iteration 2 RMS(Cart)= 0.00430173 RMS(Int)= 0.00151639 Iteration 3 RMS(Cart)= 0.00001036 RMS(Int)= 0.00151636 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00151636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58060 0.01682 0.00000 0.00750 0.00798 2.58858 R2 2.07677 0.00189 0.00000 0.00338 0.00338 2.08015 R3 2.07842 -0.00075 0.00000 0.00768 0.00768 2.08610 R4 4.03429 0.00405 0.00000 -0.09241 -0.09313 3.94116 R5 2.08336 -0.00016 0.00000 0.00166 0.00166 2.08502 R6 2.64803 -0.00179 0.00000 -0.00491 -0.00379 2.64424 R7 2.61072 0.00067 0.00000 -0.01667 -0.01599 2.59473 R8 2.08448 0.00074 0.00000 -0.00150 -0.00150 2.08298 R9 2.07490 0.00161 0.00000 -0.00110 -0.00110 2.07380 R10 2.07874 -0.00215 0.00000 0.00178 0.00178 2.08051 R11 3.97469 0.00780 0.00000 0.09227 0.09220 4.06689 R12 2.59135 0.01044 0.00000 0.00920 0.00809 2.59945 R13 2.08189 0.00006 0.00000 -0.00104 -0.00104 2.08085 R14 2.07485 0.00014 0.00000 0.00563 0.00563 2.08049 R15 2.07748 0.00154 0.00000 0.00057 0.00057 2.07805 R16 2.08222 -0.00020 0.00000 -0.00584 -0.00584 2.07638 A1 2.04707 0.00303 0.00000 0.04728 0.04639 2.09345 A2 2.15472 -0.00214 0.00000 -0.05366 -0.05765 2.09707 A3 1.71688 0.00241 0.00000 0.07334 0.07163 1.78851 A4 2.01648 -0.00075 0.00000 -0.03600 -0.03724 1.97923 A5 1.78771 -0.00118 0.00000 -0.01373 -0.01594 1.77177 A6 1.54864 -0.00212 0.00000 0.03996 0.04334 1.59198 A7 2.08781 0.00042 0.00000 0.01414 0.01485 2.10266 A8 2.11195 0.00186 0.00000 -0.00501 -0.00654 2.10541 A9 2.06815 -0.00227 0.00000 -0.00725 -0.00644 2.06171 A10 2.15333 -0.00451 0.00000 0.00610 0.00410 2.15743 A11 2.03903 0.00294 0.00000 0.00601 0.00644 2.04547 A12 2.07143 0.00157 0.00000 -0.00206 -0.00174 2.06969 A13 2.03006 0.00155 0.00000 0.11741 0.11505 2.14512 A14 2.13325 -0.00028 0.00000 -0.01539 -0.01800 2.11525 A15 1.64548 0.00804 0.00000 0.00967 0.00627 1.65175 A16 2.06811 -0.00216 0.00000 -0.09446 -0.09079 1.97733 A17 1.74735 -0.00072 0.00000 0.08939 0.08348 1.83084 A18 1.62356 -0.00468 0.00000 -0.11791 -0.11768 1.50588 A19 1.89652 0.00138 0.00000 -0.01396 -0.01660 1.87992 A20 1.60487 -0.00251 0.00000 0.02653 0.02780 1.63267 A21 1.55392 0.00085 0.00000 0.04574 0.04682 1.60073 A22 2.06774 0.00165 0.00000 0.01748 0.01825 2.08599 A23 2.13034 -0.00138 0.00000 -0.03417 -0.03494 2.09541 A24 2.01294 -0.00024 0.00000 -0.00628 -0.00778 2.00517 A25 1.95080 -0.00451 0.00000 0.02512 0.02320 1.97400 A26 1.60411 0.00086 0.00000 -0.05182 -0.05087 1.55324 A27 1.52019 0.00379 0.00000 0.00072 0.00087 1.52106 A28 2.09061 0.00178 0.00000 -0.01757 -0.01814 2.07247 A29 2.11110 -0.00198 0.00000 0.01316 0.01389 2.12499 A30 1.99827 0.00029 0.00000 0.01628 0.01590 2.01417 D1 -0.00975 0.00050 0.00000 0.03699 0.03643 0.02668 D2 -2.96164 0.00076 0.00000 0.02622 0.02515 -2.93649 D3 -2.75447 0.00018 0.00000 0.16753 0.16567 -2.58880 D4 0.57684 0.00044 0.00000 0.15675 0.15439 0.73122 D5 1.88748 0.00155 0.00000 0.08008 0.08190 1.96938 D6 -1.06440 0.00180 0.00000 0.06931 0.07061 -0.99379 D7 0.75281 -0.00245 0.00000 0.06842 0.06792 0.82073 D8 2.86462 -0.00137 0.00000 0.09496 0.09496 2.95959 D9 -1.40591 -0.00159 0.00000 0.08997 0.09063 -1.31528 D10 2.85525 0.00125 0.00000 0.13984 0.13892 2.99417 D11 -1.31613 0.00233 0.00000 0.16638 0.16597 -1.15016 D12 0.69652 0.00211 0.00000 0.16139 0.16163 0.85815 D13 -1.40528 -0.00012 0.00000 0.11109 0.10923 -1.29605 D14 0.70653 0.00096 0.00000 0.13763 0.13628 0.84280 D15 2.71918 0.00075 0.00000 0.13264 0.13194 2.85112 D16 0.05658 0.00002 0.00000 -0.15666 -0.15692 -0.10033 D17 2.98467 0.00027 0.00000 -0.10232 -0.10182 2.88285 D18 -2.89739 -0.00001 0.00000 -0.16958 -0.17021 -3.06760 D19 0.03070 0.00024 0.00000 -0.11525 -0.11511 -0.08441 D20 2.85138 0.00303 0.00000 0.15638 0.15901 3.01039 D21 -0.63578 -0.00025 0.00000 0.16351 0.16354 -0.47225 D22 1.04492 -0.00069 0.00000 0.02707 0.02667 1.07159 D23 -0.07297 0.00264 0.00000 0.10014 0.10224 0.02927 D24 2.72304 -0.00064 0.00000 0.10727 0.10677 2.82982 D25 -1.87944 -0.00108 0.00000 -0.02917 -0.03009 -1.90954 D26 -1.06596 -0.00046 0.00000 0.10572 0.10774 -0.95822 D27 1.08539 0.00059 0.00000 0.06776 0.06868 1.15407 D28 3.08265 0.00090 0.00000 0.08617 0.08723 -3.11331 D29 -3.12027 -0.00387 0.00000 -0.03362 -0.03435 3.12856 D30 -0.96893 -0.00281 0.00000 -0.07158 -0.07341 -1.04234 D31 1.02833 -0.00250 0.00000 -0.05317 -0.05487 0.97346 D32 1.07463 -0.00043 0.00000 0.07679 0.07952 1.15414 D33 -3.05721 0.00063 0.00000 0.03883 0.04046 -3.01676 D34 -1.05996 0.00094 0.00000 0.05724 0.05900 -1.00095 D35 0.20889 -0.00297 0.00000 -0.12069 -0.12027 0.08861 D36 -1.63522 -0.00192 0.00000 -0.06159 -0.06079 -1.69601 D37 1.95668 -0.00223 0.00000 -0.09593 -0.09545 1.86122 D38 -1.58791 -0.00154 0.00000 -0.15274 -0.15255 -1.74046 D39 2.85117 -0.00048 0.00000 -0.09364 -0.09307 2.75810 D40 0.15988 -0.00079 0.00000 -0.12798 -0.12773 0.03215 D41 1.97138 -0.00157 0.00000 -0.08840 -0.08900 1.88237 D42 0.12727 -0.00051 0.00000 -0.02929 -0.02952 0.09775 D43 -2.56402 -0.00082 0.00000 -0.06363 -0.06418 -2.62820 Item Value Threshold Converged? Maximum Force 0.016817 0.000450 NO RMS Force 0.003013 0.000300 NO Maximum Displacement 0.239381 0.001800 NO RMS Displacement 0.075876 0.001200 NO Predicted change in Energy=-3.512277D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.143698 -1.344418 -1.494331 2 6 0 1.072938 -0.716417 -1.451764 3 1 0 -0.385650 -2.017528 -2.331036 4 1 0 -1.031438 -0.864432 -1.046940 5 1 0 1.805531 -0.860096 -2.264189 6 6 0 1.495272 -0.058150 -0.291468 7 6 0 0.704970 0.106948 0.819157 8 1 0 2.562797 0.207835 -0.223379 9 1 0 1.082965 0.517189 1.764209 10 1 0 -0.392523 0.139878 0.738301 11 6 0 -0.013359 -2.687322 0.096027 12 6 0 0.474780 -2.001492 1.183934 13 1 0 -1.082567 -2.947123 0.053565 14 1 0 0.648587 -3.353999 -0.477951 15 1 0 1.549875 -2.060500 1.407393 16 1 0 -0.168626 -1.728797 2.031853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369818 0.000000 3 H 1.100770 2.143243 0.000000 4 H 1.103914 2.148067 1.842709 0.000000 5 H 2.150986 1.103345 2.478990 3.087087 0.000000 6 C 2.405740 1.399274 3.396597 2.757733 2.151977 7 C 2.859882 2.443443 3.953046 2.727822 3.413713 8 H 3.368964 2.140759 4.252976 3.840122 2.424631 9 H 3.948210 3.444469 5.035142 3.779172 4.318218 10 H 2.692525 2.770776 3.751704 2.145679 3.853095 11 C 2.085573 2.731330 2.545164 2.380291 3.495387 12 C 2.826192 2.992676 3.618786 2.922054 3.868234 13 H 2.417875 3.447936 2.652577 2.356125 4.250738 14 H 2.387291 2.843452 2.507933 3.056825 3.278523 15 H 3.435253 3.195122 4.209983 3.757328 3.871284 16 H 3.547159 3.834316 4.377815 3.312180 4.807069 6 7 8 9 10 6 C 0.000000 7 C 1.373071 0.000000 8 H 1.102268 2.132741 0.000000 9 H 2.174125 1.097406 2.497221 0.000000 10 H 2.159493 1.100960 3.108595 1.836278 0.000000 11 C 3.055923 2.974366 3.888513 3.775401 2.923926 12 C 2.644767 2.152107 3.349847 2.655252 2.352928 13 H 3.887218 3.620603 4.828989 4.429141 3.236449 14 H 3.407972 3.696460 4.051625 4.494670 3.843222 15 H 2.626503 2.399524 2.971662 2.643824 3.010359 16 H 3.310202 2.367226 4.036990 2.585066 2.283715 11 12 13 14 15 11 C 0.000000 12 C 1.375567 0.000000 13 H 1.101138 2.144128 0.000000 14 H 1.100946 2.149731 1.856058 0.000000 15 H 2.134547 1.099657 3.090098 2.457637 0.000000 16 H 2.165710 1.098772 2.496643 3.099715 1.858285 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.184840 -1.433015 -0.495486 2 6 0 0.903239 -1.112133 0.272315 3 1 0 -0.684204 -2.404873 -0.361985 4 1 0 -0.281394 -1.027199 -1.517551 5 1 0 1.300345 -1.831615 1.008538 6 6 0 1.399185 0.196112 0.294701 7 6 0 0.926324 1.202130 -0.511309 8 1 0 2.102067 0.454662 1.103467 9 1 0 1.237710 2.248858 -0.403138 10 1 0 0.469368 0.982641 -1.488616 11 6 0 -1.639560 -0.116778 0.212278 12 6 0 -1.073313 1.134925 0.281472 13 1 0 -2.343718 -0.349459 -0.601680 14 1 0 -1.778260 -0.710707 1.128843 15 1 0 -0.681399 1.485391 1.247300 16 1 0 -1.326720 1.924850 -0.439016 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3703539 3.8922601 2.4584251 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3374936487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\TS_OPT_HESSIAN\opt hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997869 -0.004649 -0.001292 0.065072 Ang= -7.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.114183647348 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018207204 -0.001043723 -0.008818219 2 6 0.012497106 0.003250723 0.003461307 3 1 0.000440867 -0.000776011 0.000193771 4 1 0.000551601 -0.003108615 0.003580293 5 1 0.000030440 -0.002029750 0.001688293 6 6 0.007999119 0.008641154 -0.000882764 7 6 -0.008561146 -0.002494711 -0.003134803 8 1 0.001258189 0.001678928 -0.000631170 9 1 0.003613544 -0.001871706 -0.001172077 10 1 -0.001000920 0.002045445 -0.001294324 11 6 -0.003337617 -0.001622422 -0.001893646 12 6 0.005419706 -0.003819997 0.009513082 13 1 -0.000108528 0.000789180 -0.001567526 14 1 0.000063593 0.001307304 -0.000807886 15 1 0.000635257 -0.000335299 0.002301950 16 1 -0.001294009 -0.000610500 -0.000536280 ------------------------------------------------------------------- Cartesian Forces: Max 0.018207204 RMS 0.004662513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015629447 RMS 0.002623225 Search for a saddle point. Step number 32 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 27 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09708 0.00125 0.00177 0.00959 0.01090 Eigenvalues --- 0.01317 0.01415 0.01700 0.01793 0.02046 Eigenvalues --- 0.02592 0.02692 0.03050 0.03401 0.04003 Eigenvalues --- 0.04132 0.04446 0.04805 0.05356 0.05787 Eigenvalues --- 0.06188 0.06747 0.07642 0.08167 0.08425 Eigenvalues --- 0.09183 0.11846 0.12660 0.36836 0.37104 Eigenvalues --- 0.37963 0.38449 0.38608 0.38997 0.39480 Eigenvalues --- 0.40066 0.40410 0.41966 0.44602 0.49761 Eigenvalues --- 0.50462 0.63277 Eigenvectors required to have negative eigenvalues: R11 R4 D43 D39 R1 1 -0.60240 -0.55432 0.17834 -0.17562 0.16161 D4 D24 D21 R7 R12 1 0.15221 -0.14843 -0.13941 0.13788 0.13044 RFO step: Lambda0=6.222487275D-06 Lambda=-4.82469890D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04337229 RMS(Int)= 0.00141014 Iteration 2 RMS(Cart)= 0.00142177 RMS(Int)= 0.00071079 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00071079 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58858 0.01563 0.00000 0.03408 0.03401 2.62259 R2 2.08015 0.00023 0.00000 -0.00202 -0.00202 2.07813 R3 2.08610 -0.00034 0.00000 -0.00582 -0.00582 2.08028 R4 3.94116 0.00133 0.00000 0.01346 0.01313 3.95429 R5 2.08502 -0.00096 0.00000 -0.00326 -0.00326 2.08176 R6 2.64424 0.00092 0.00000 -0.00136 -0.00151 2.64274 R7 2.59473 0.00284 0.00000 0.01553 0.01541 2.61013 R8 2.08298 0.00158 0.00000 0.00046 0.00046 2.08345 R9 2.07380 -0.00046 0.00000 0.00034 0.00034 2.07414 R10 2.08051 0.00115 0.00000 -0.00131 -0.00131 2.07920 R11 4.06689 0.00535 0.00000 -0.00615 -0.00569 4.06120 R12 2.59945 0.00655 0.00000 0.02091 0.02106 2.62050 R13 2.08085 -0.00002 0.00000 -0.00017 -0.00017 2.08068 R14 2.08049 -0.00033 0.00000 -0.00165 -0.00165 2.07884 R15 2.07805 0.00111 0.00000 -0.00210 -0.00210 2.07595 R16 2.07638 0.00019 0.00000 0.00132 0.00132 2.07769 A1 2.09345 0.00027 0.00000 -0.01432 -0.01548 2.07797 A2 2.09707 0.00113 0.00000 0.03761 0.03657 2.13364 A3 1.78851 -0.00107 0.00000 -0.03698 -0.03699 1.75152 A4 1.97923 0.00035 0.00000 0.01329 0.01260 1.99183 A5 1.77177 0.00004 0.00000 -0.00090 -0.00102 1.77074 A6 1.59198 -0.00247 0.00000 -0.03121 -0.03058 1.56140 A7 2.10266 -0.00089 0.00000 -0.02395 -0.02409 2.07857 A8 2.10541 0.00143 0.00000 0.02173 0.02214 2.12756 A9 2.06171 -0.00049 0.00000 0.00146 0.00119 2.06290 A10 2.15743 -0.00571 0.00000 -0.05769 -0.05733 2.10010 A11 2.04547 0.00265 0.00000 0.02498 0.02482 2.07029 A12 2.06969 0.00293 0.00000 0.03101 0.03074 2.10043 A13 2.14512 -0.00370 0.00000 -0.06847 -0.06835 2.07677 A14 2.11525 0.00128 0.00000 0.01662 0.01478 2.13003 A15 1.65175 0.00586 0.00000 0.04954 0.04954 1.70129 A16 1.97733 0.00171 0.00000 0.04719 0.04850 2.02583 A17 1.83084 -0.00322 0.00000 -0.06806 -0.06857 1.76227 A18 1.50588 -0.00033 0.00000 0.04122 0.04045 1.54633 A19 1.87992 0.00352 0.00000 0.06319 0.06321 1.94314 A20 1.63267 -0.00356 0.00000 -0.06454 -0.06429 1.56838 A21 1.60073 -0.00083 0.00000 -0.00777 -0.00820 1.59253 A22 2.08599 0.00074 0.00000 0.00152 0.00242 2.08841 A23 2.09541 -0.00052 0.00000 -0.00394 -0.00409 2.09132 A24 2.00517 0.00005 0.00000 0.00475 0.00401 2.00918 A25 1.97400 -0.00550 0.00000 -0.08154 -0.08129 1.89271 A26 1.55324 0.00120 0.00000 0.04706 0.04800 1.60124 A27 1.52106 0.00393 0.00000 0.03953 0.03665 1.55772 A28 2.07247 0.00239 0.00000 0.03322 0.03471 2.10718 A29 2.12499 -0.00191 0.00000 -0.04354 -0.04373 2.08126 A30 2.01417 -0.00024 0.00000 0.01157 0.01027 2.02445 D1 0.02668 0.00082 0.00000 0.03272 0.03284 0.05952 D2 -2.93649 0.00051 0.00000 0.03753 0.03770 -2.89879 D3 -2.58880 -0.00302 0.00000 -0.04968 -0.05014 -2.63894 D4 0.73122 -0.00333 0.00000 -0.04488 -0.04528 0.68594 D5 1.96938 0.00024 0.00000 -0.00108 -0.00010 1.96928 D6 -0.99379 -0.00006 0.00000 0.00373 0.00476 -0.98903 D7 0.82073 -0.00011 0.00000 0.02552 0.02665 0.84738 D8 2.95959 0.00018 0.00000 0.01769 0.01751 2.97709 D9 -1.31528 -0.00006 0.00000 0.01781 0.01842 -1.29686 D10 2.99417 -0.00023 0.00000 -0.00536 -0.00458 2.98959 D11 -1.15016 0.00006 0.00000 -0.01320 -0.01373 -1.16389 D12 0.85815 -0.00017 0.00000 -0.01308 -0.01281 0.84534 D13 -1.29605 -0.00044 0.00000 0.00091 0.00133 -1.29472 D14 0.84280 -0.00015 0.00000 -0.00692 -0.00781 0.83499 D15 2.85112 -0.00039 0.00000 -0.00680 -0.00690 2.84422 D16 -0.10033 0.00179 0.00000 0.01236 0.01260 -0.08774 D17 2.88285 0.00114 0.00000 0.00307 0.00331 2.88616 D18 -3.06760 0.00154 0.00000 0.01967 0.01998 -3.04762 D19 -0.08441 0.00088 0.00000 0.01038 0.01068 -0.07373 D20 3.01039 -0.00041 0.00000 -0.03617 -0.03591 2.97448 D21 -0.47225 -0.00267 0.00000 -0.04404 -0.04440 -0.51665 D22 1.07159 0.00057 0.00000 0.03520 0.03562 1.10721 D23 0.02927 0.00029 0.00000 -0.02609 -0.02577 0.00349 D24 2.82982 -0.00196 0.00000 -0.03396 -0.03426 2.79555 D25 -1.90954 0.00128 0.00000 0.04528 0.04576 -1.86377 D26 -0.95822 -0.00279 0.00000 -0.01001 -0.01080 -0.96901 D27 1.15407 -0.00085 0.00000 0.03062 0.02902 1.18309 D28 -3.11331 -0.00134 0.00000 0.03752 0.03748 -3.07583 D29 3.12856 -0.00014 0.00000 0.06435 0.06404 -3.09059 D30 -1.04234 0.00181 0.00000 0.10498 0.10385 -0.93849 D31 0.97346 0.00131 0.00000 0.11188 0.11232 1.08578 D32 1.15414 -0.00169 0.00000 0.00762 0.00864 1.16279 D33 -3.01676 0.00026 0.00000 0.04825 0.04845 -2.96830 D34 -1.00095 -0.00023 0.00000 0.05515 0.05692 -0.94403 D35 0.08861 -0.00209 0.00000 -0.03589 -0.03649 0.05213 D36 -1.69601 -0.00134 0.00000 -0.06073 -0.06051 -1.75652 D37 1.86122 -0.00199 0.00000 -0.06747 -0.06650 1.79472 D38 -1.74046 -0.00037 0.00000 0.00142 0.00060 -1.73986 D39 2.75810 0.00038 0.00000 -0.02341 -0.02343 2.73468 D40 0.03215 -0.00027 0.00000 -0.03015 -0.02941 0.00273 D41 1.88237 -0.00101 0.00000 -0.00529 -0.00596 1.87641 D42 0.09775 -0.00027 0.00000 -0.03012 -0.02999 0.06777 D43 -2.62820 -0.00092 0.00000 -0.03686 -0.03598 -2.66418 Item Value Threshold Converged? Maximum Force 0.015629 0.000450 NO RMS Force 0.002623 0.000300 NO Maximum Displacement 0.222773 0.001800 NO RMS Displacement 0.043499 0.001200 NO Predicted change in Energy=-2.688841D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.173629 -1.326933 -1.505231 2 6 0 1.064204 -0.701205 -1.457720 3 1 0 -0.392248 -2.016211 -2.333747 4 1 0 -1.068443 -0.895608 -1.030778 5 1 0 1.778816 -0.864413 -2.280068 6 6 0 1.518212 -0.047586 -0.307764 7 6 0 0.693237 0.082031 0.792415 8 1 0 2.586403 0.216068 -0.237136 9 1 0 1.116943 0.453878 1.734166 10 1 0 -0.401258 0.142389 0.697437 11 6 0 0.014107 -2.654481 0.101322 12 6 0 0.486562 -2.010798 1.235087 13 1 0 -1.056204 -2.899768 0.020239 14 1 0 0.686856 -3.301527 -0.480829 15 1 0 1.543264 -2.088107 1.525280 16 1 0 -0.216970 -1.756150 2.040710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387812 0.000000 3 H 1.099700 2.148934 0.000000 4 H 1.100836 2.183634 1.846814 0.000000 5 H 2.150892 1.101619 2.458259 3.109434 0.000000 6 C 2.435771 1.398477 3.410271 2.816500 2.150605 7 C 2.831220 2.411261 3.918391 2.717228 3.393286 8 H 3.406860 2.155992 4.272144 3.901742 2.448103 9 H 3.915425 3.394868 4.992686 3.773850 4.276686 10 H 2.657530 2.739330 3.721252 2.123512 3.825168 11 C 2.092520 2.710830 2.549916 2.355249 3.462594 12 C 2.900494 3.049576 3.675448 2.965777 3.916687 13 H 2.362162 3.393254 2.600531 2.263061 4.179883 14 H 2.385132 2.803280 2.499961 3.028525 3.220118 15 H 3.565263 3.324346 4.317808 3.844021 4.004196 16 H 3.572086 3.872121 4.385685 3.301450 4.842259 6 7 8 9 10 6 C 0.000000 7 C 1.381224 0.000000 8 H 1.102513 2.159171 0.000000 9 H 2.140552 1.097585 2.470202 0.000000 10 H 2.175060 1.100265 3.131290 1.864609 0.000000 11 C 3.037364 2.902985 3.869278 3.680261 2.889699 12 C 2.701646 2.149094 3.396425 2.592506 2.390294 13 H 3.856183 3.542305 4.800340 4.348225 3.184694 14 H 3.362920 3.615197 4.005139 4.381123 3.799060 15 H 2.743064 2.443181 3.082770 2.585937 3.072719 16 H 3.383101 2.401171 4.115474 2.599522 2.332979 11 12 13 14 15 11 C 0.000000 12 C 1.386710 0.000000 13 H 1.101048 2.155517 0.000000 14 H 1.100073 2.156494 1.857617 0.000000 15 H 2.164892 1.098548 3.111460 2.496056 0.000000 16 H 2.149795 1.099468 2.468700 3.092450 1.863944 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.300213 -1.438723 -0.492072 2 6 0 1.224752 -0.749795 0.280345 3 1 0 0.139773 -2.510275 -0.303990 4 1 0 0.024380 -1.113845 -1.507064 5 1 0 1.817998 -1.302784 1.025883 6 6 0 1.277994 0.647556 0.298094 7 6 0 0.468417 1.387057 -0.541846 8 1 0 1.852336 1.144028 1.097582 9 1 0 0.409298 2.474157 -0.402517 10 1 0 0.140401 1.006452 -1.520686 11 6 0 -1.482466 -0.617872 0.233804 12 6 0 -1.420901 0.766907 0.273321 13 1 0 -2.038244 -1.115624 -0.575925 14 1 0 -1.397311 -1.196117 1.165760 15 1 0 -1.224486 1.293416 1.217258 16 1 0 -1.932201 1.349812 -0.506182 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3602507 3.8613118 2.4564891 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1506538272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\TS_OPT_HESSIAN\opt hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986207 0.011101 -0.002242 -0.165129 Ang= 19.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.112545829042 A.U. after 14 cycles NFock= 13 Conv=0.16D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004402901 0.003609725 -0.000232153 2 6 -0.001297523 -0.002770005 -0.000088486 3 1 -0.000364020 0.000418300 -0.000702895 4 1 0.001427391 0.000950770 0.001127735 5 1 0.000712702 -0.001484501 0.000374270 6 6 -0.006295497 0.000483668 -0.003337350 7 6 0.004904972 -0.004671207 0.002266926 8 1 -0.001495020 0.001136229 -0.000299566 9 1 -0.001772328 0.000709083 0.001499105 10 1 0.001185728 0.001209200 -0.000085680 11 6 0.002003904 -0.000600481 0.003242492 12 6 -0.004103472 0.001080884 -0.005177717 13 1 0.000156102 -0.000932755 0.000956729 14 1 0.000265894 0.000400846 -0.000170752 15 1 -0.000584532 -0.000028345 -0.000326939 16 1 0.000852798 0.000488589 0.000954281 ------------------------------------------------------------------- Cartesian Forces: Max 0.006295497 RMS 0.002180442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005456085 RMS 0.001147552 Search for a saddle point. Step number 33 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 27 30 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09801 -0.00425 0.00859 0.01044 0.01188 Eigenvalues --- 0.01386 0.01490 0.01742 0.01843 0.02031 Eigenvalues --- 0.02597 0.02725 0.03014 0.03373 0.04029 Eigenvalues --- 0.04367 0.04681 0.04939 0.05302 0.05804 Eigenvalues --- 0.06137 0.06724 0.07739 0.08351 0.08469 Eigenvalues --- 0.09725 0.11863 0.13118 0.36966 0.37148 Eigenvalues --- 0.37978 0.38447 0.38628 0.39192 0.39589 Eigenvalues --- 0.40066 0.40418 0.41967 0.45262 0.49658 Eigenvalues --- 0.50607 0.64037 Eigenvectors required to have negative eigenvalues: R11 R4 D43 D39 D24 1 0.61157 0.54959 -0.18333 0.17063 0.15946 R1 D21 D4 R7 D41 1 -0.15912 0.14844 -0.14833 -0.13841 -0.13033 RFO step: Lambda0=5.089590342D-06 Lambda=-4.27860177D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08420333 RMS(Int)= 0.00403914 Iteration 2 RMS(Cart)= 0.00506538 RMS(Int)= 0.00142338 Iteration 3 RMS(Cart)= 0.00000714 RMS(Int)= 0.00142336 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00142336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62259 -0.00546 0.00000 -0.01857 -0.01799 2.60459 R2 2.07813 0.00034 0.00000 -0.00163 -0.00163 2.07650 R3 2.08028 -0.00030 0.00000 -0.00283 -0.00283 2.07745 R4 3.95429 0.00173 0.00000 0.05378 0.05354 4.00783 R5 2.08176 0.00040 0.00000 0.00083 0.00083 2.08259 R6 2.64274 -0.00205 0.00000 -0.00125 0.00000 2.64274 R7 2.61013 -0.00076 0.00000 -0.00502 -0.00426 2.60587 R8 2.08345 -0.00120 0.00000 -0.00259 -0.00259 2.08086 R9 2.07414 0.00084 0.00000 0.00479 0.00479 2.07892 R10 2.07920 -0.00111 0.00000 0.00043 0.00043 2.07963 R11 4.06120 -0.00227 0.00000 -0.05987 -0.06050 4.00069 R12 2.62050 -0.00388 0.00000 -0.01765 -0.01892 2.60158 R13 2.08068 -0.00001 0.00000 -0.00037 -0.00037 2.08031 R14 2.07884 0.00002 0.00000 -0.00084 -0.00084 2.07800 R15 2.07595 -0.00065 0.00000 -0.00214 -0.00214 2.07381 R16 2.07769 0.00027 0.00000 0.00239 0.00239 2.08008 A1 2.07797 -0.00020 0.00000 0.00472 0.00547 2.08344 A2 2.13364 -0.00077 0.00000 -0.00719 -0.00845 2.12519 A3 1.75152 0.00110 0.00000 -0.01678 -0.01862 1.73290 A4 1.99183 0.00067 0.00000 0.02160 0.02123 2.01306 A5 1.77074 -0.00023 0.00000 -0.01261 -0.01165 1.75909 A6 1.56140 -0.00024 0.00000 -0.01545 -0.01528 1.54612 A7 2.07857 0.00080 0.00000 -0.00063 0.00050 2.07907 A8 2.12756 -0.00174 0.00000 -0.01383 -0.01604 2.11152 A9 2.06290 0.00096 0.00000 0.01369 0.01471 2.07761 A10 2.10010 0.00250 0.00000 0.03735 0.03541 2.13551 A11 2.07029 -0.00096 0.00000 -0.01510 -0.01417 2.05612 A12 2.10043 -0.00160 0.00000 -0.02259 -0.02166 2.07877 A13 2.07677 0.00164 0.00000 0.02855 0.02891 2.10568 A14 2.13003 -0.00101 0.00000 -0.03519 -0.03648 2.09355 A15 1.70129 -0.00037 0.00000 0.03854 0.03490 1.73619 A16 2.02583 -0.00084 0.00000 -0.01385 -0.01445 2.01138 A17 1.76227 0.00065 0.00000 -0.00389 -0.00296 1.75931 A18 1.54633 0.00018 0.00000 0.02025 0.02205 1.56839 A19 1.94314 -0.00127 0.00000 -0.02440 -0.03051 1.91262 A20 1.56838 0.00178 0.00000 -0.01593 -0.01415 1.55423 A21 1.59253 -0.00024 0.00000 0.03252 0.03537 1.62791 A22 2.08841 -0.00082 0.00000 -0.00708 -0.00641 2.08201 A23 2.09132 0.00066 0.00000 0.00715 0.00718 2.09850 A24 2.00918 0.00009 0.00000 0.00440 0.00423 2.01341 A25 1.89271 0.00131 0.00000 0.04629 0.03934 1.93205 A26 1.60124 -0.00022 0.00000 -0.04136 -0.03858 1.56265 A27 1.55772 -0.00108 0.00000 0.00488 0.00718 1.56490 A28 2.10718 -0.00079 0.00000 -0.00242 -0.00187 2.10531 A29 2.08126 0.00108 0.00000 0.00948 0.00979 2.09104 A30 2.02445 -0.00034 0.00000 -0.01246 -0.01280 2.01165 D1 0.05952 -0.00075 0.00000 0.01649 0.01674 0.07626 D2 -2.89879 -0.00097 0.00000 0.01993 0.02038 -2.87841 D3 -2.63894 -0.00015 0.00000 -0.03931 -0.03961 -2.67855 D4 0.68594 -0.00037 0.00000 -0.03587 -0.03597 0.64997 D5 1.96928 -0.00039 0.00000 -0.00788 -0.00735 1.96193 D6 -0.98903 -0.00061 0.00000 -0.00444 -0.00371 -0.99274 D7 0.84738 0.00037 0.00000 0.15059 0.14865 0.99604 D8 2.97709 -0.00002 0.00000 0.12959 0.12894 3.10604 D9 -1.29686 0.00011 0.00000 0.13388 0.13292 -1.16395 D10 2.98959 0.00047 0.00000 0.14528 0.14425 3.13383 D11 -1.16389 0.00008 0.00000 0.12428 0.12454 -1.03935 D12 0.84534 0.00021 0.00000 0.12857 0.12851 0.97385 D13 -1.29472 0.00109 0.00000 0.16298 0.16190 -1.13282 D14 0.83499 0.00070 0.00000 0.14198 0.14219 0.97718 D15 2.84422 0.00083 0.00000 0.14627 0.14616 2.99038 D16 -0.08774 0.00143 0.00000 -0.00301 -0.00264 -0.09038 D17 2.88616 0.00084 0.00000 -0.00760 -0.00777 2.87839 D18 -3.04762 0.00123 0.00000 0.00182 0.00242 -3.04520 D19 -0.07373 0.00064 0.00000 -0.00277 -0.00270 -0.07643 D20 2.97448 -0.00034 0.00000 -0.01601 -0.01668 2.95779 D21 -0.51665 -0.00120 0.00000 -0.08678 -0.08610 -0.60275 D22 1.10721 -0.00139 0.00000 -0.04402 -0.04566 1.06154 D23 0.00349 0.00018 0.00000 -0.01219 -0.01231 -0.00881 D24 2.79555 -0.00067 0.00000 -0.08296 -0.08173 2.71383 D25 -1.86377 -0.00086 0.00000 -0.04021 -0.04129 -1.90506 D26 -0.96901 0.00156 0.00000 0.18749 0.18862 -0.78039 D27 1.18309 0.00095 0.00000 0.17937 0.17956 1.36265 D28 -3.07583 0.00058 0.00000 0.16703 0.16701 -2.90882 D29 -3.09059 -0.00023 0.00000 0.14657 0.14748 -2.94311 D30 -0.93849 -0.00085 0.00000 0.13845 0.13842 -0.80007 D31 1.08578 -0.00122 0.00000 0.12611 0.12587 1.21165 D32 1.16279 0.00055 0.00000 0.15684 0.15790 1.32068 D33 -2.96830 -0.00007 0.00000 0.14872 0.14884 -2.81946 D34 -0.94403 -0.00043 0.00000 0.13638 0.13629 -0.80774 D35 0.05213 0.00085 0.00000 -0.18313 -0.18354 -0.13142 D36 -1.75652 0.00060 0.00000 -0.16185 -0.16092 -1.91744 D37 1.79472 0.00082 0.00000 -0.14404 -0.14459 1.65013 D38 -1.73986 -0.00012 0.00000 -0.14283 -0.14275 -1.88261 D39 2.73468 -0.00037 0.00000 -0.12155 -0.12013 2.61455 D40 0.00273 -0.00015 0.00000 -0.10374 -0.10380 -0.10107 D41 1.87641 0.00002 0.00000 -0.15455 -0.15585 1.72056 D42 0.06777 -0.00023 0.00000 -0.13327 -0.13322 -0.06546 D43 -2.66418 -0.00001 0.00000 -0.11545 -0.11690 -2.78108 Item Value Threshold Converged? Maximum Force 0.005456 0.000450 NO RMS Force 0.001148 0.000300 NO Maximum Displacement 0.286545 0.001800 NO RMS Displacement 0.083927 0.001200 NO Predicted change in Energy=-2.205903D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.201008 -1.307913 -1.502428 2 6 0 1.033122 -0.694424 -1.486996 3 1 0 -0.450769 -1.995710 -2.322180 4 1 0 -1.061179 -0.891382 -0.959147 5 1 0 1.719409 -0.848694 -2.335372 6 6 0 1.512568 -0.070687 -0.330786 7 6 0 0.748228 0.057136 0.809828 8 1 0 2.584593 0.177153 -0.287713 9 1 0 1.201657 0.393862 1.753902 10 1 0 -0.337970 0.214178 0.728609 11 6 0 0.077216 -2.676761 0.093463 12 6 0 0.415199 -1.989394 1.237401 13 1 0 -0.960377 -3.018357 -0.042874 14 1 0 0.838489 -3.254022 -0.450981 15 1 0 1.428851 -2.058439 1.652202 16 1 0 -0.368176 -1.704970 1.956452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378291 0.000000 3 H 1.098835 2.143085 0.000000 4 H 1.099339 2.168759 1.857417 0.000000 5 H 2.143054 1.102057 2.454688 3.102819 0.000000 6 C 2.416571 1.398477 3.395005 2.773545 2.160195 7 C 2.847971 2.433395 3.932079 2.702391 3.414089 8 H 3.382385 2.145923 4.251331 3.858011 2.448226 9 H 3.932836 3.422893 5.005499 3.759378 4.305134 10 H 2.704265 2.759413 3.768773 2.143320 3.840636 11 C 2.120854 2.709477 2.564747 2.364637 3.455122 12 C 2.889773 3.079142 3.663408 2.865335 3.970751 13 H 2.373301 3.385291 2.549656 2.318133 4.140560 14 H 2.444062 2.768168 2.597484 3.073929 3.180024 15 H 3.629245 3.445534 4.396887 3.792284 4.177158 16 H 3.485607 3.852555 4.289294 3.105302 4.848812 6 7 8 9 10 6 C 0.000000 7 C 1.378968 0.000000 8 H 1.101144 2.142717 0.000000 9 H 2.158332 1.100118 2.475413 0.000000 10 H 2.151268 1.100493 3.094456 1.858484 0.000000 11 C 3.005302 2.904760 3.817992 3.667445 2.988866 12 C 2.710140 2.117076 3.424349 2.562265 2.383666 13 H 3.858381 3.620096 4.778917 4.421090 3.381104 14 H 3.256140 3.544229 3.853375 4.277904 3.847584 15 H 2.808986 2.376657 3.177559 2.464902 3.023155 16 H 3.382238 2.380363 4.159028 2.628783 2.278518 11 12 13 14 15 11 C 0.000000 12 C 1.376699 0.000000 13 H 1.100852 2.142447 0.000000 14 H 1.099630 2.151532 1.859572 0.000000 15 H 2.153812 1.097414 3.082716 2.490246 0.000000 16 H 2.147901 1.100731 2.464344 3.106660 1.856560 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.540976 -1.359217 -0.524363 2 6 0 1.346924 -0.555895 0.253332 3 1 0 0.548588 -2.446334 -0.364499 4 1 0 0.170957 -1.030586 -1.506011 5 1 0 2.038228 -1.025023 0.972043 6 6 0 1.147496 0.827245 0.307105 7 6 0 0.217355 1.469996 -0.482364 8 1 0 1.637869 1.385734 1.119596 9 1 0 -0.039962 2.524032 -0.300555 10 1 0 0.017489 1.107229 -1.501941 11 6 0 -1.346149 -0.850106 0.298795 12 6 0 -1.541714 0.508965 0.198891 13 1 0 -1.825223 -1.518405 -0.433147 14 1 0 -1.115076 -1.306191 1.272334 15 1 0 -1.530289 1.142761 1.094708 16 1 0 -2.091908 0.920857 -0.660900 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3695551 3.8719572 2.4497514 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2283851648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\TS_OPT_HESSIAN\opt hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996420 -0.002983 0.000173 -0.084485 Ang= -9.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.112545088056 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002419856 -0.002253131 -0.000859459 2 6 0.002472396 0.000196922 0.002731678 3 1 -0.001637171 0.000929065 -0.000988898 4 1 -0.000362205 0.000124631 0.000595291 5 1 0.001430443 -0.000440419 0.001385091 6 6 0.003828456 0.002931737 -0.002375163 7 6 -0.001926928 0.000481112 -0.001384551 8 1 0.001195773 0.000896521 -0.000521236 9 1 -0.000335658 -0.000054408 -0.001365370 10 1 -0.000893411 -0.000596882 0.001473586 11 6 -0.003113548 -0.004562395 -0.002659249 12 6 0.000466380 0.003237141 0.004825671 13 1 -0.000177943 -0.000047463 -0.001409090 14 1 -0.000252034 0.000666476 -0.000502149 15 1 0.001721538 -0.000112604 0.000110072 16 1 0.000003769 -0.001396303 0.000943776 ------------------------------------------------------------------- Cartesian Forces: Max 0.004825671 RMS 0.001809724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006351598 RMS 0.001240563 Search for a saddle point. Step number 34 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09805 0.00055 0.00496 0.01144 0.01368 Eigenvalues --- 0.01417 0.01635 0.01734 0.01826 0.02226 Eigenvalues --- 0.02710 0.02783 0.03233 0.03382 0.04113 Eigenvalues --- 0.04384 0.04689 0.05025 0.05342 0.05837 Eigenvalues --- 0.06156 0.06683 0.07719 0.08447 0.08571 Eigenvalues --- 0.09852 0.11786 0.13194 0.36982 0.37202 Eigenvalues --- 0.38022 0.38450 0.38626 0.39231 0.39635 Eigenvalues --- 0.40089 0.40430 0.41971 0.45682 0.49940 Eigenvalues --- 0.50656 0.64170 Eigenvectors required to have negative eigenvalues: R11 R4 D43 D39 R1 1 0.61063 0.54878 -0.18389 0.17104 -0.15949 D24 D21 D4 R7 R12 1 0.15909 0.14889 -0.14779 -0.14119 -0.13071 RFO step: Lambda0=2.535169043D-07 Lambda=-1.51308500D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05176941 RMS(Int)= 0.00131575 Iteration 2 RMS(Cart)= 0.00162970 RMS(Int)= 0.00035177 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00035177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60459 0.00495 0.00000 0.00333 0.00347 2.60806 R2 2.07650 0.00053 0.00000 0.00035 0.00035 2.07685 R3 2.07745 0.00062 0.00000 0.00272 0.00272 2.08016 R4 4.00783 0.00021 0.00000 -0.00432 -0.00435 4.00348 R5 2.08259 -0.00011 0.00000 0.00038 0.00038 2.08296 R6 2.64274 -0.00125 0.00000 -0.00161 -0.00132 2.64142 R7 2.60587 0.00219 0.00000 0.00250 0.00267 2.60854 R8 2.08086 0.00135 0.00000 0.00131 0.00131 2.08217 R9 2.07892 -0.00133 0.00000 -0.00147 -0.00147 2.07745 R10 2.07963 0.00069 0.00000 0.00066 0.00066 2.08029 R11 4.00069 0.00218 0.00000 0.00626 0.00610 4.00679 R12 2.60158 0.00635 0.00000 0.01332 0.01302 2.61460 R13 2.08031 0.00036 0.00000 -0.00161 -0.00161 2.07870 R14 2.07800 -0.00028 0.00000 -0.00035 -0.00035 2.07765 R15 2.07381 0.00164 0.00000 0.00406 0.00406 2.07787 R16 2.08008 0.00025 0.00000 -0.00093 -0.00093 2.07915 A1 2.08344 0.00063 0.00000 0.02252 0.02283 2.10627 A2 2.12519 -0.00048 0.00000 -0.00986 -0.01016 2.11503 A3 1.73290 0.00000 0.00000 -0.00454 -0.00514 1.72776 A4 2.01306 -0.00041 0.00000 -0.01900 -0.01907 1.99399 A5 1.75909 0.00021 0.00000 0.01514 0.01519 1.77428 A6 1.54612 0.00041 0.00000 0.00396 0.00415 1.55027 A7 2.07907 0.00072 0.00000 0.00319 0.00363 2.08270 A8 2.11152 0.00165 0.00000 0.01221 0.01132 2.12284 A9 2.07761 -0.00222 0.00000 -0.01559 -0.01515 2.06246 A10 2.13551 -0.00222 0.00000 -0.01265 -0.01352 2.12199 A11 2.05612 0.00082 0.00000 0.01016 0.01059 2.06670 A12 2.07877 0.00137 0.00000 0.00361 0.00403 2.08280 A13 2.10568 -0.00153 0.00000 -0.00989 -0.00957 2.09611 A14 2.09355 0.00171 0.00000 0.02184 0.02161 2.11516 A15 1.73619 0.00179 0.00000 0.00303 0.00227 1.73846 A16 2.01138 -0.00021 0.00000 -0.01150 -0.01147 1.99991 A17 1.75931 -0.00010 0.00000 0.01449 0.01485 1.77416 A18 1.56839 -0.00157 0.00000 -0.01811 -0.01778 1.55061 A19 1.91262 -0.00047 0.00000 0.00573 0.00448 1.91710 A20 1.55423 -0.00017 0.00000 -0.00836 -0.00791 1.54632 A21 1.62791 -0.00041 0.00000 -0.01502 -0.01445 1.61346 A22 2.08201 0.00093 0.00000 0.00243 0.00276 2.08477 A23 2.09850 -0.00004 0.00000 -0.00232 -0.00250 2.09600 A24 2.01341 -0.00045 0.00000 0.00804 0.00785 2.02126 A25 1.93205 -0.00113 0.00000 -0.00310 -0.00449 1.92756 A26 1.56265 0.00030 0.00000 0.02438 0.02498 1.58764 A27 1.56490 0.00131 0.00000 0.00210 0.00270 1.56759 A28 2.10531 0.00024 0.00000 -0.00744 -0.00764 2.09767 A29 2.09104 -0.00043 0.00000 -0.00516 -0.00489 2.08616 A30 2.01165 0.00004 0.00000 0.00372 0.00350 2.01515 D1 0.07626 -0.00105 0.00000 -0.07510 -0.07513 0.00113 D2 -2.87841 -0.00172 0.00000 -0.07223 -0.07225 -2.95066 D3 -2.67855 -0.00018 0.00000 -0.05204 -0.05215 -2.73070 D4 0.64997 -0.00086 0.00000 -0.04917 -0.04928 0.60069 D5 1.96193 -0.00057 0.00000 -0.05185 -0.05179 1.91014 D6 -0.99274 -0.00125 0.00000 -0.04897 -0.04892 -1.04166 D7 0.99604 -0.00082 0.00000 -0.06441 -0.06502 0.93102 D8 3.10604 0.00003 0.00000 -0.06407 -0.06439 3.04165 D9 -1.16395 -0.00044 0.00000 -0.05661 -0.05690 -1.22085 D10 3.13383 -0.00008 0.00000 -0.03714 -0.03746 3.09638 D11 -1.03935 0.00076 0.00000 -0.03679 -0.03683 -1.07618 D12 0.97385 0.00030 0.00000 -0.02933 -0.02934 0.94451 D13 -1.13282 -0.00041 0.00000 -0.05477 -0.05505 -1.18788 D14 0.97718 0.00044 0.00000 -0.05442 -0.05443 0.92275 D15 2.99038 -0.00003 0.00000 -0.04696 -0.04694 2.94344 D16 -0.09038 0.00138 0.00000 0.08811 0.08810 -0.00227 D17 2.87839 0.00127 0.00000 0.09612 0.09610 2.97449 D18 -3.04520 0.00040 0.00000 0.08901 0.08901 -2.95619 D19 -0.07643 0.00028 0.00000 0.09702 0.09701 0.02057 D20 2.95779 0.00014 0.00000 -0.01820 -0.01834 2.93946 D21 -0.60275 0.00003 0.00000 -0.01960 -0.01946 -0.62221 D22 1.06154 -0.00038 0.00000 -0.03424 -0.03434 1.02720 D23 -0.00881 0.00031 0.00000 -0.02691 -0.02701 -0.03582 D24 2.71383 0.00020 0.00000 -0.02831 -0.02813 2.68570 D25 -1.90506 -0.00021 0.00000 -0.04295 -0.04302 -1.94808 D26 -0.78039 -0.00138 0.00000 -0.07786 -0.07737 -0.85776 D27 1.36265 -0.00125 0.00000 -0.07589 -0.07563 1.28702 D28 -2.90882 -0.00122 0.00000 -0.07244 -0.07219 -2.98101 D29 -2.94311 -0.00032 0.00000 -0.07309 -0.07287 -3.01598 D30 -0.80007 -0.00019 0.00000 -0.07112 -0.07113 -0.87121 D31 1.21165 -0.00016 0.00000 -0.06767 -0.06769 1.14396 D32 1.32068 0.00023 0.00000 -0.05881 -0.05854 1.26214 D33 -2.81946 0.00036 0.00000 -0.05684 -0.05680 -2.87627 D34 -0.80774 0.00039 0.00000 -0.05339 -0.05336 -0.86110 D35 -0.13142 0.00014 0.00000 0.08858 0.08848 -0.04293 D36 -1.91744 0.00041 0.00000 0.06354 0.06380 -1.85363 D37 1.65013 0.00081 0.00000 0.08654 0.08643 1.73656 D38 -1.88261 0.00021 0.00000 0.09415 0.09414 -1.78847 D39 2.61455 0.00049 0.00000 0.06912 0.06947 2.68402 D40 -0.10107 0.00089 0.00000 0.09211 0.09209 -0.00898 D41 1.72056 -0.00074 0.00000 0.07221 0.07189 1.79245 D42 -0.06546 -0.00046 0.00000 0.04718 0.04721 -0.01825 D43 -2.78108 -0.00007 0.00000 0.07017 0.06984 -2.71124 Item Value Threshold Converged? Maximum Force 0.006352 0.000450 NO RMS Force 0.001241 0.000300 NO Maximum Displacement 0.185652 0.001800 NO RMS Displacement 0.051703 0.001200 NO Predicted change in Energy=-8.998231D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.185482 -1.314839 -1.512005 2 6 0 1.057716 -0.717130 -1.467787 3 1 0 -0.454750 -1.988557 -2.337502 4 1 0 -1.047771 -0.876185 -0.986889 5 1 0 1.783493 -0.920499 -2.272061 6 6 0 1.506692 -0.042632 -0.328815 7 6 0 0.726408 0.059856 0.805249 8 1 0 2.560894 0.275396 -0.289289 9 1 0 1.165166 0.423648 1.745299 10 1 0 -0.366739 0.170432 0.737041 11 6 0 0.044500 -2.676718 0.094434 12 6 0 0.448534 -1.998637 1.230779 13 1 0 -1.013880 -2.952373 -0.023236 14 1 0 0.764115 -3.289992 -0.466659 15 1 0 1.485500 -2.084192 1.586327 16 1 0 -0.294542 -1.736000 1.998496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380127 0.000000 3 H 1.099021 2.158816 0.000000 4 H 1.100776 2.165557 1.847485 0.000000 5 H 2.147103 1.102257 2.480880 3.109612 0.000000 6 C 2.425264 1.397779 3.415949 2.766433 2.150227 7 C 2.844468 2.424905 3.932940 2.689915 3.398289 8 H 3.400950 2.152559 4.291244 3.851655 2.442519 9 H 3.931490 3.411281 5.011200 3.748534 4.281149 10 H 2.701314 2.770939 3.757898 2.128649 3.855947 11 C 2.118550 2.703169 2.576263 2.367327 3.421798 12 C 2.896967 3.048872 3.680850 2.901185 3.900563 13 H 2.363090 3.372618 2.568540 2.289177 4.124443 14 H 2.428108 2.776342 2.584458 3.062684 3.148509 15 H 3.603296 3.373346 4.378373 3.807647 4.041057 16 H 3.537356 3.857695 4.346301 3.196742 4.818810 6 7 8 9 10 6 C 0.000000 7 C 1.380380 0.000000 8 H 1.101838 2.147047 0.000000 9 H 2.153138 1.099339 2.471757 0.000000 10 H 2.165915 1.100840 3.104095 1.851334 0.000000 11 C 3.042294 2.908453 3.898008 3.686939 2.947597 12 C 2.716245 2.120303 3.455995 2.577936 2.369242 13 H 3.861769 3.576104 4.823722 4.390157 3.278525 14 H 3.334032 3.583386 3.996482 4.341050 3.834352 15 H 2.799318 2.404838 3.200322 2.533208 3.038980 16 H 3.395337 2.385639 4.175307 2.618957 2.287130 11 12 13 14 15 11 C 0.000000 12 C 1.383589 0.000000 13 H 1.100001 2.149609 0.000000 14 H 1.099443 2.156034 1.863298 0.000000 15 H 2.157154 1.099560 3.096987 2.487790 0.000000 16 H 2.150663 1.100240 2.466660 3.100424 1.860019 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.353998 -1.425191 -0.514983 2 6 0 1.239343 -0.725109 0.279245 3 1 0 0.217689 -2.507742 -0.383269 4 1 0 0.058007 -1.049619 -1.506469 5 1 0 1.813653 -1.262828 1.051253 6 6 0 1.268532 0.672333 0.288710 7 6 0 0.414579 1.418583 -0.498262 8 1 0 1.878887 1.178819 1.053553 9 1 0 0.322135 2.502159 -0.337445 10 1 0 0.121702 1.078075 -1.503312 11 6 0 -1.463165 -0.666658 0.266555 12 6 0 -1.446826 0.716477 0.235156 13 1 0 -2.000088 -1.219121 -0.518620 14 1 0 -1.329675 -1.198021 1.219764 15 1 0 -1.317595 1.289134 1.164885 16 1 0 -1.963482 1.246530 -0.578870 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3584542 3.8666583 2.4474817 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1513425260 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\TS_OPT_HESSIAN\opt hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997618 -0.000212 -0.000068 0.068981 Ang= -7.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111826262742 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001372676 0.000094543 0.001087795 2 6 0.001840407 -0.000342438 -0.000469287 3 1 0.001083498 0.000185990 -0.000201067 4 1 -0.000054286 0.000576550 0.000320334 5 1 0.000105420 0.000465711 -0.000177656 6 6 0.000487369 0.000713213 -0.001189735 7 6 -0.001470123 0.000179239 0.000366489 8 1 0.000503632 -0.000788102 -0.000167964 9 1 0.000044247 -0.000011045 -0.000318692 10 1 -0.000165765 -0.000595836 -0.000175219 11 6 -0.000439168 0.001028054 0.001592177 12 6 -0.000190815 -0.000867800 -0.000384566 13 1 -0.000122579 -0.001472724 -0.000133113 14 1 -0.000452490 0.000628397 -0.000437998 15 1 -0.000089071 0.000372702 -0.000331090 16 1 0.000292400 -0.000166456 0.000619590 ------------------------------------------------------------------- Cartesian Forces: Max 0.001840407 RMS 0.000694107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001319079 RMS 0.000449435 Search for a saddle point. Step number 35 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 28 29 30 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09865 0.00093 0.00976 0.01097 0.01235 Eigenvalues --- 0.01426 0.01742 0.01757 0.01960 0.02530 Eigenvalues --- 0.02728 0.02878 0.03157 0.03450 0.04124 Eigenvalues --- 0.04435 0.04725 0.05140 0.05342 0.05852 Eigenvalues --- 0.06153 0.06702 0.07716 0.08449 0.08597 Eigenvalues --- 0.09888 0.11767 0.13294 0.36993 0.37216 Eigenvalues --- 0.38033 0.38454 0.38641 0.39223 0.39632 Eigenvalues --- 0.40090 0.40422 0.41971 0.45765 0.49847 Eigenvalues --- 0.50754 0.64096 Eigenvectors required to have negative eigenvalues: R11 R4 D43 D39 D24 1 0.61013 0.54939 -0.18418 0.17144 0.16084 R1 D21 D4 R7 D3 1 -0.16061 0.15347 -0.15268 -0.14267 -0.13287 RFO step: Lambda0=5.592905291D-07 Lambda=-3.54411606D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02993882 RMS(Int)= 0.00053620 Iteration 2 RMS(Cart)= 0.00064382 RMS(Int)= 0.00015581 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00015581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60806 0.00079 0.00000 0.00549 0.00549 2.61355 R2 2.07685 -0.00023 0.00000 -0.00111 -0.00111 2.07574 R3 2.08016 0.00043 0.00000 -0.00034 -0.00034 2.07983 R4 4.00348 0.00047 0.00000 0.00840 0.00842 4.01190 R5 2.08296 0.00011 0.00000 -0.00118 -0.00118 2.08178 R6 2.64142 -0.00129 0.00000 0.00085 0.00094 2.64235 R7 2.60854 0.00132 0.00000 0.00311 0.00321 2.61175 R8 2.08217 0.00025 0.00000 0.00009 0.00009 2.08226 R9 2.07745 -0.00026 0.00000 -0.00072 -0.00072 2.07673 R10 2.08029 0.00012 0.00000 -0.00010 -0.00010 2.08019 R11 4.00679 0.00019 0.00000 -0.00521 -0.00529 4.00150 R12 2.61460 -0.00076 0.00000 -0.00177 -0.00186 2.61275 R13 2.07870 0.00050 0.00000 0.00066 0.00066 2.07936 R14 2.07765 -0.00042 0.00000 0.00007 0.00007 2.07772 R15 2.07787 -0.00022 0.00000 0.00010 0.00010 2.07796 R16 2.07915 0.00020 0.00000 -0.00022 -0.00022 2.07893 A1 2.10627 -0.00098 0.00000 -0.01884 -0.01874 2.08754 A2 2.11503 0.00024 0.00000 0.00701 0.00695 2.12198 A3 1.72776 0.00080 0.00000 0.01058 0.01043 1.73819 A4 1.99399 0.00056 0.00000 0.01192 0.01191 2.00590 A5 1.77428 -0.00012 0.00000 -0.00558 -0.00543 1.76885 A6 1.55027 -0.00015 0.00000 -0.00357 -0.00362 1.54665 A7 2.08270 0.00070 0.00000 0.00364 0.00372 2.08641 A8 2.12284 -0.00090 0.00000 -0.00938 -0.00953 2.11331 A9 2.06246 0.00022 0.00000 0.00590 0.00596 2.06842 A10 2.12199 -0.00036 0.00000 -0.00525 -0.00530 2.11669 A11 2.06670 -0.00029 0.00000 -0.00206 -0.00206 2.06464 A12 2.08280 0.00062 0.00000 0.00632 0.00633 2.08914 A13 2.09611 -0.00054 0.00000 0.00190 0.00191 2.09802 A14 2.11516 0.00035 0.00000 -0.00515 -0.00510 2.11005 A15 1.73846 0.00064 0.00000 -0.00549 -0.00591 1.73255 A16 1.99991 0.00021 0.00000 0.00437 0.00435 2.00426 A17 1.77416 -0.00030 0.00000 -0.00235 -0.00209 1.77207 A18 1.55061 -0.00039 0.00000 0.00526 0.00530 1.55591 A19 1.91710 -0.00024 0.00000 0.00149 0.00078 1.91788 A20 1.54632 0.00077 0.00000 0.03131 0.03131 1.57763 A21 1.61346 -0.00065 0.00000 -0.02783 -0.02751 1.58595 A22 2.08477 0.00012 0.00000 0.00808 0.00797 2.09274 A23 2.09600 0.00035 0.00000 -0.00002 -0.00013 2.09586 A24 2.02126 -0.00045 0.00000 -0.01062 -0.01037 2.01089 A25 1.92756 -0.00041 0.00000 -0.00669 -0.00738 1.92018 A26 1.58764 -0.00020 0.00000 0.00298 0.00315 1.59079 A27 1.56759 0.00042 0.00000 0.00220 0.00260 1.57019 A28 2.09767 0.00026 0.00000 -0.00490 -0.00481 2.09286 A29 2.08616 0.00000 0.00000 0.00962 0.00965 2.09581 A30 2.01515 -0.00018 0.00000 -0.00423 -0.00426 2.01089 D1 0.00113 -0.00002 0.00000 0.01196 0.01199 0.01312 D2 -2.95066 -0.00023 0.00000 0.01031 0.01040 -2.94026 D3 -2.73070 0.00037 0.00000 0.00901 0.00900 -2.72170 D4 0.60069 0.00016 0.00000 0.00736 0.00741 0.60810 D5 1.91014 0.00001 0.00000 0.00529 0.00536 1.91549 D6 -1.04166 -0.00020 0.00000 0.00363 0.00377 -1.03789 D7 0.93102 0.00041 0.00000 -0.04256 -0.04269 0.88833 D8 3.04165 0.00081 0.00000 -0.02085 -0.02078 3.02087 D9 -1.22085 0.00039 0.00000 -0.03018 -0.03040 -1.25124 D10 3.09638 -0.00039 0.00000 -0.06086 -0.06092 3.03546 D11 -1.07618 0.00000 0.00000 -0.03914 -0.03900 -1.11518 D12 0.94451 -0.00042 0.00000 -0.04847 -0.04862 0.89589 D13 -1.18788 0.00014 0.00000 -0.04983 -0.04988 -1.23776 D14 0.92275 0.00054 0.00000 -0.02812 -0.02797 0.89478 D15 2.94344 0.00012 0.00000 -0.03745 -0.03759 2.90585 D16 -0.00227 0.00016 0.00000 0.00220 0.00222 -0.00006 D17 2.97449 -0.00001 0.00000 -0.00415 -0.00421 2.97027 D18 -2.95619 -0.00010 0.00000 0.00077 0.00086 -2.95533 D19 0.02057 -0.00027 0.00000 -0.00557 -0.00557 0.01500 D20 2.93946 0.00004 0.00000 0.01229 0.01211 2.95157 D21 -0.62221 0.00016 0.00000 0.01641 0.01637 -0.60584 D22 1.02720 0.00018 0.00000 0.01813 0.01792 1.04512 D23 -0.03582 0.00030 0.00000 0.01948 0.01942 -0.01640 D24 2.68570 0.00042 0.00000 0.02360 0.02368 2.70938 D25 -1.94808 0.00044 0.00000 0.02532 0.02523 -1.92285 D26 -0.85776 -0.00054 0.00000 -0.06140 -0.06143 -0.91919 D27 1.28702 -0.00045 0.00000 -0.06717 -0.06720 1.21982 D28 -2.98101 -0.00063 0.00000 -0.07134 -0.07139 -3.05240 D29 -3.01598 -0.00009 0.00000 -0.06066 -0.06067 -3.07665 D30 -0.87121 0.00000 0.00000 -0.06643 -0.06644 -0.93764 D31 1.14396 -0.00018 0.00000 -0.07060 -0.07063 1.07332 D32 1.26214 -0.00020 0.00000 -0.06610 -0.06612 1.19603 D33 -2.87627 -0.00012 0.00000 -0.07187 -0.07189 -2.94815 D34 -0.86110 -0.00029 0.00000 -0.07605 -0.07608 -0.93718 D35 -0.04293 0.00033 0.00000 0.06145 0.06131 0.01838 D36 -1.85363 0.00073 0.00000 0.06486 0.06487 -1.78876 D37 1.73656 0.00058 0.00000 0.06463 0.06448 1.80104 D38 -1.78847 -0.00053 0.00000 0.01793 0.01789 -1.77058 D39 2.68402 -0.00013 0.00000 0.02134 0.02146 2.70547 D40 -0.00898 -0.00028 0.00000 0.02111 0.02107 0.01209 D41 1.79245 -0.00047 0.00000 0.02709 0.02692 1.81937 D42 -0.01825 -0.00007 0.00000 0.03049 0.03049 0.01224 D43 -2.71124 -0.00022 0.00000 0.03027 0.03010 -2.68115 Item Value Threshold Converged? Maximum Force 0.001319 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.111161 0.001800 NO RMS Displacement 0.029989 0.001200 NO Predicted change in Energy=-1.905177D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176054 -1.310028 -1.514053 2 6 0 1.071845 -0.715652 -1.466757 3 1 0 -0.421749 -1.991206 -2.339999 4 1 0 -1.044918 -0.867615 -1.003503 5 1 0 1.802398 -0.922018 -2.265068 6 6 0 1.506665 -0.039811 -0.322493 7 6 0 0.706717 0.058497 0.800255 8 1 0 2.561837 0.273266 -0.270116 9 1 0 1.124131 0.432522 1.745549 10 1 0 -0.386452 0.150231 0.709166 11 6 0 0.018105 -2.669539 0.104953 12 6 0 0.466409 -2.001140 1.229171 13 1 0 -1.044633 -2.940205 0.014982 14 1 0 0.711085 -3.292080 -0.479070 15 1 0 1.520187 -2.083556 1.532329 16 1 0 -0.235718 -1.750089 2.038035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383030 0.000000 3 H 1.098433 2.149515 0.000000 4 H 1.100598 2.172184 1.853920 0.000000 5 H 2.151476 1.101633 2.468929 3.114757 0.000000 6 C 2.421738 1.398274 3.405445 2.767601 2.153914 7 C 2.829871 2.423215 3.916110 2.679451 3.399725 8 H 3.398566 2.151740 4.279490 3.853330 2.446484 9 H 3.918158 3.411736 4.995588 3.735293 4.287175 10 H 2.668207 2.758808 3.726179 2.098291 3.845367 11 C 2.123005 2.719984 2.575150 2.367620 3.443041 12 C 2.900978 3.047467 3.678029 2.924692 3.893465 13 H 2.397886 3.409350 2.614291 2.309316 4.168608 14 H 2.405563 2.782742 2.537448 3.039179 3.161953 15 H 3.571558 3.326664 4.332963 3.806406 3.981085 16 H 3.579741 3.881153 4.388613 3.268719 4.832837 6 7 8 9 10 6 C 0.000000 7 C 1.382080 0.000000 8 H 1.101884 2.152508 0.000000 9 H 2.155511 1.098957 2.480981 0.000000 10 H 2.164331 1.100787 3.109106 1.853548 0.000000 11 C 3.051884 2.898244 3.907858 3.679352 2.912017 12 C 2.708617 2.117503 3.436801 2.573315 2.371955 13 H 3.877538 3.560351 4.838833 4.367343 3.235102 14 H 3.351823 3.586511 4.022516 4.358003 3.803419 15 H 2.759972 2.405423 3.144592 2.555968 3.050029 16 H 3.396034 2.385638 4.153052 2.588152 2.323754 11 12 13 14 15 11 C 0.000000 12 C 1.382606 0.000000 13 H 1.100349 2.153914 0.000000 14 H 1.099482 2.155105 1.857539 0.000000 15 H 2.153376 1.099612 3.100725 2.482116 0.000000 16 H 2.155602 1.100123 2.482632 3.099998 1.857455 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.386458 -1.415973 -0.509535 2 6 0 1.258905 -0.697625 0.287701 3 1 0 0.274147 -2.497464 -0.353585 4 1 0 0.089086 -1.057720 -1.506802 5 1 0 1.841651 -1.220035 1.063001 6 6 0 1.255077 0.700639 0.284358 7 6 0 0.381139 1.413889 -0.514175 8 1 0 1.847846 1.226407 1.050087 9 1 0 0.265751 2.498065 -0.376493 10 1 0 0.090793 1.040569 -1.508188 11 6 0 -1.460738 -0.691052 0.245118 12 6 0 -1.453397 0.691474 0.258102 13 1 0 -2.003876 -1.229363 -0.546077 14 1 0 -1.317976 -1.251761 1.180043 15 1 0 -1.293012 1.230121 1.203238 16 1 0 -1.999071 1.253065 -0.514637 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3754603 3.8524287 2.4507135 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1638800364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\TS_OPT_HESSIAN\opt hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.000482 -0.000834 -0.009510 Ang= 1.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111685466596 A.U. after 14 cycles NFock= 13 Conv=0.16D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001645568 -0.000068843 0.000055026 2 6 -0.001534732 -0.000689164 0.001923599 3 1 -0.000653661 -0.000078916 -0.000324181 4 1 0.000347254 0.000247992 -0.000133125 5 1 0.000057393 0.000396155 -0.000059991 6 6 0.000233874 0.000238254 -0.000864861 7 6 -0.000085442 -0.000136988 -0.000825078 8 1 0.000047669 -0.000231542 0.000211413 9 1 0.000087835 0.000014881 -0.000295322 10 1 -0.000177546 -0.000185817 0.000429340 11 6 -0.000296637 -0.000038439 -0.000051892 12 6 0.000211164 -0.000014737 0.000285793 13 1 0.000060549 0.000091176 -0.000161420 14 1 0.000133130 0.000302637 -0.000211883 15 1 0.000112682 0.000087587 0.000063731 16 1 -0.000189100 0.000065763 -0.000041149 ------------------------------------------------------------------- Cartesian Forces: Max 0.001923599 RMS 0.000513119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001310533 RMS 0.000262073 Search for a saddle point. Step number 36 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 27 28 30 32 33 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09748 0.00141 0.00969 0.01035 0.01197 Eigenvalues --- 0.01403 0.01740 0.01981 0.02185 0.02541 Eigenvalues --- 0.02738 0.02888 0.03360 0.03550 0.04121 Eigenvalues --- 0.04451 0.04696 0.04992 0.05378 0.05842 Eigenvalues --- 0.06083 0.06712 0.07763 0.08433 0.08593 Eigenvalues --- 0.09997 0.11928 0.13368 0.37006 0.37219 Eigenvalues --- 0.38043 0.38452 0.38642 0.39237 0.39623 Eigenvalues --- 0.40092 0.40428 0.41973 0.45769 0.49887 Eigenvalues --- 0.50772 0.64013 Eigenvectors required to have negative eigenvalues: R11 R4 D43 D39 D24 1 0.61251 0.55131 -0.18070 0.17193 0.15991 R1 D21 D4 R7 D3 1 -0.15803 0.15388 -0.14964 -0.14140 -0.13696 RFO step: Lambda0=1.795409939D-07 Lambda=-7.52493666D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00772051 RMS(Int)= 0.00004220 Iteration 2 RMS(Cart)= 0.00004436 RMS(Int)= 0.00000701 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61355 -0.00131 0.00000 -0.00451 -0.00451 2.60904 R2 2.07574 0.00044 0.00000 0.00123 0.00123 2.07697 R3 2.07983 -0.00024 0.00000 0.00042 0.00042 2.08025 R4 4.01190 -0.00040 0.00000 -0.00788 -0.00788 4.00401 R5 2.08178 0.00001 0.00000 0.00050 0.00050 2.08229 R6 2.64235 -0.00099 0.00000 -0.00061 -0.00061 2.64175 R7 2.61175 -0.00041 0.00000 0.00104 0.00105 2.61280 R8 2.08226 -0.00001 0.00000 -0.00012 -0.00012 2.08214 R9 2.07673 -0.00022 0.00000 -0.00035 -0.00035 2.07637 R10 2.08019 0.00013 0.00000 0.00006 0.00006 2.08025 R11 4.00150 -0.00015 0.00000 -0.00018 -0.00018 4.00133 R12 2.61275 0.00014 0.00000 0.00048 0.00048 2.61323 R13 2.07936 -0.00007 0.00000 -0.00035 -0.00035 2.07901 R14 2.07772 0.00003 0.00000 0.00021 0.00021 2.07793 R15 2.07796 0.00012 0.00000 0.00019 0.00019 2.07816 R16 2.07893 0.00011 0.00000 0.00000 0.00000 2.07893 A1 2.08754 0.00038 0.00000 0.01219 0.01219 2.09972 A2 2.12198 -0.00035 0.00000 -0.00950 -0.00949 2.11248 A3 1.73819 -0.00016 0.00000 -0.00458 -0.00459 1.73359 A4 2.00590 -0.00010 0.00000 -0.00582 -0.00584 2.00006 A5 1.76885 0.00008 0.00000 0.00558 0.00557 1.77442 A6 1.54665 0.00024 0.00000 0.00573 0.00571 1.55236 A7 2.08641 -0.00007 0.00000 0.00182 0.00181 2.08822 A8 2.11331 0.00064 0.00000 0.00247 0.00246 2.11577 A9 2.06842 -0.00051 0.00000 -0.00271 -0.00273 2.06569 A10 2.11669 -0.00034 0.00000 -0.00420 -0.00421 2.11248 A11 2.06464 0.00031 0.00000 0.00219 0.00218 2.06682 A12 2.08914 0.00003 0.00000 0.00075 0.00074 2.08987 A13 2.09802 -0.00019 0.00000 -0.00717 -0.00718 2.09084 A14 2.11005 0.00028 0.00000 0.00770 0.00770 2.11776 A15 1.73255 0.00005 0.00000 -0.00122 -0.00123 1.73132 A16 2.00426 -0.00006 0.00000 0.00088 0.00088 2.00513 A17 1.77207 0.00000 0.00000 0.00066 0.00065 1.77272 A18 1.55591 -0.00012 0.00000 -0.00192 -0.00192 1.55400 A19 1.91788 0.00006 0.00000 0.00116 0.00114 1.91903 A20 1.57763 -0.00005 0.00000 -0.00224 -0.00223 1.57540 A21 1.58595 -0.00023 0.00000 -0.00179 -0.00179 1.58416 A22 2.09274 0.00006 0.00000 0.00341 0.00341 2.09615 A23 2.09586 0.00003 0.00000 -0.00200 -0.00200 2.09387 A24 2.01089 0.00001 0.00000 -0.00027 -0.00028 2.01061 A25 1.92018 -0.00038 0.00000 -0.00212 -0.00213 1.91805 A26 1.59079 0.00012 0.00000 -0.00066 -0.00065 1.59014 A27 1.57019 0.00013 0.00000 0.00227 0.00227 1.57246 A28 2.09286 0.00005 0.00000 0.00122 0.00123 2.09409 A29 2.09581 0.00001 0.00000 -0.00227 -0.00227 2.09354 A30 2.01089 0.00001 0.00000 0.00143 0.00143 2.01232 D1 0.01312 -0.00003 0.00000 -0.00456 -0.00456 0.00856 D2 -2.94026 -0.00034 0.00000 -0.01407 -0.01408 -2.95434 D3 -2.72170 0.00021 0.00000 0.00562 0.00564 -2.71606 D4 0.60810 -0.00010 0.00000 -0.00388 -0.00388 0.60423 D5 1.91549 0.00010 0.00000 0.00372 0.00373 1.91922 D6 -1.03789 -0.00021 0.00000 -0.00578 -0.00578 -1.04367 D7 0.88833 -0.00022 0.00000 0.00929 0.00930 0.89763 D8 3.02087 -0.00017 0.00000 0.01232 0.01232 3.03319 D9 -1.25124 -0.00017 0.00000 0.01197 0.01197 -1.23927 D10 3.03546 0.00015 0.00000 0.02262 0.02261 3.05807 D11 -1.11518 0.00020 0.00000 0.02564 0.02563 -1.08955 D12 0.89589 0.00021 0.00000 0.02530 0.02529 0.92118 D13 -1.23776 0.00010 0.00000 0.01825 0.01826 -1.21950 D14 0.89478 0.00016 0.00000 0.02128 0.02128 0.91607 D15 2.90585 0.00016 0.00000 0.02093 0.02094 2.92680 D16 -0.00006 0.00019 0.00000 0.00127 0.00127 0.00122 D17 2.97027 0.00013 0.00000 -0.00704 -0.00705 2.96322 D18 -2.95533 -0.00016 0.00000 -0.00861 -0.00859 -2.96392 D19 0.01500 -0.00022 0.00000 -0.01692 -0.01691 -0.00191 D20 2.95157 0.00008 0.00000 -0.00148 -0.00147 2.95010 D21 -0.60584 0.00017 0.00000 0.00263 0.00264 -0.60321 D22 1.04512 0.00012 0.00000 0.00124 0.00123 1.04634 D23 -0.01640 0.00011 0.00000 0.00682 0.00683 -0.00957 D24 2.70938 0.00021 0.00000 0.01093 0.01094 2.72031 D25 -1.92285 0.00015 0.00000 0.00954 0.00953 -1.91332 D26 -0.91919 -0.00009 0.00000 0.00329 0.00329 -0.91590 D27 1.21982 -0.00008 0.00000 0.00380 0.00379 1.22361 D28 -3.05240 -0.00007 0.00000 0.00527 0.00527 -3.04713 D29 -3.07665 0.00009 0.00000 0.01120 0.01120 -3.06545 D30 -0.93764 0.00010 0.00000 0.01171 0.01171 -0.92594 D31 1.07332 0.00012 0.00000 0.01318 0.01318 1.08651 D32 1.19603 0.00018 0.00000 0.01067 0.01067 1.20670 D33 -2.94815 0.00019 0.00000 0.01118 0.01118 -2.93697 D34 -0.93718 0.00020 0.00000 0.01265 0.01265 -0.92453 D35 0.01838 0.00010 0.00000 -0.00787 -0.00787 0.01051 D36 -1.78876 0.00017 0.00000 -0.00623 -0.00623 -1.79498 D37 1.80104 0.00001 0.00000 -0.00757 -0.00757 1.79347 D38 -1.77058 0.00010 0.00000 -0.00753 -0.00753 -1.77811 D39 2.70547 0.00017 0.00000 -0.00589 -0.00589 2.69959 D40 0.01209 0.00001 0.00000 -0.00723 -0.00723 0.00486 D41 1.81937 -0.00014 0.00000 -0.01036 -0.01036 1.80901 D42 0.01224 -0.00007 0.00000 -0.00871 -0.00871 0.00352 D43 -2.68115 -0.00023 0.00000 -0.01005 -0.01006 -2.69120 Item Value Threshold Converged? Maximum Force 0.001311 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.033883 0.001800 NO RMS Displacement 0.007722 0.001200 NO Predicted change in Energy=-3.777510D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176822 -1.311835 -1.511772 2 6 0 1.070339 -0.721489 -1.464261 3 1 0 -0.439679 -1.987073 -2.338178 4 1 0 -1.038837 -0.859467 -0.997869 5 1 0 1.800159 -0.924189 -2.264547 6 6 0 1.507639 -0.042296 -0.323325 7 6 0 0.704406 0.059373 0.797458 8 1 0 2.565022 0.262385 -0.267457 9 1 0 1.126878 0.434752 1.739744 10 1 0 -0.389345 0.149685 0.711697 11 6 0 0.023844 -2.668866 0.103052 12 6 0 0.464693 -1.999490 1.229945 13 1 0 -1.035849 -2.948325 0.006532 14 1 0 0.724957 -3.282732 -0.480658 15 1 0 1.516865 -2.078775 1.539814 16 1 0 -0.244417 -1.750081 2.033205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380643 0.000000 3 H 1.099085 2.155363 0.000000 4 H 1.100819 2.164528 1.851192 0.000000 5 H 2.150672 1.101899 2.480326 3.109430 0.000000 6 C 2.421062 1.397952 3.410841 2.758137 2.152125 7 C 2.826537 2.420542 3.915237 2.665776 3.397637 8 H 3.397675 2.152772 4.286744 3.844458 2.445678 9 H 3.914403 3.406720 4.994876 3.722883 4.281866 10 H 2.669273 2.761234 3.724245 2.088742 3.847747 11 C 2.118833 2.709963 2.576683 2.369650 3.435799 12 C 2.898521 3.042835 3.680971 2.919489 3.892456 13 H 2.391918 3.399714 2.603284 2.317792 4.159070 14 H 2.400175 2.765272 2.546663 3.041495 3.146592 15 H 3.573366 3.326571 4.344571 3.802389 3.985785 16 H 3.572602 3.875416 4.382154 3.257562 4.830430 6 7 8 9 10 6 C 0.000000 7 C 1.382633 0.000000 8 H 1.101821 2.153404 0.000000 9 H 2.151467 1.098770 2.475243 0.000000 10 H 2.169488 1.100819 3.114439 1.853936 0.000000 11 C 3.046689 2.896318 3.897063 3.678029 2.912971 12 C 2.707581 2.117410 3.430696 2.573698 2.370003 13 H 3.875970 3.563748 4.832184 4.373400 3.242359 14 H 3.337330 3.578222 3.999894 4.348726 3.800640 15 H 2.760184 2.404758 3.137816 2.551446 3.047203 16 H 3.396978 2.387773 4.151628 2.596164 2.318728 11 12 13 14 15 11 C 0.000000 12 C 1.382860 0.000000 13 H 1.100164 2.156074 0.000000 14 H 1.099595 2.154208 1.857315 0.000000 15 H 2.154439 1.099714 3.102164 2.481721 0.000000 16 H 2.154442 1.100122 2.483859 3.099712 1.858384 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.384656 -1.414490 -0.510477 2 6 0 1.253378 -0.698253 0.288587 3 1 0 0.270846 -2.498979 -0.372932 4 1 0 0.095219 -1.046128 -1.506638 5 1 0 1.839686 -1.220918 1.061404 6 6 0 1.254352 0.699697 0.286635 7 6 0 0.382666 1.412041 -0.516112 8 1 0 1.839513 1.224759 1.058585 9 1 0 0.271489 2.495897 -0.374012 10 1 0 0.088313 1.042600 -1.510432 11 6 0 -1.456283 -0.690751 0.248864 12 6 0 -1.453038 0.692090 0.255437 13 1 0 -2.000575 -1.237504 -0.535463 14 1 0 -1.304331 -1.244869 1.186399 15 1 0 -1.295197 1.236810 1.197635 16 1 0 -1.999342 1.246319 -0.522155 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3770577 3.8625530 2.4575527 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2259230884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\TS_OPT_HESSIAN\opt hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000028 0.000104 0.000105 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111665444919 A.U. after 13 cycles NFock= 12 Conv=0.16D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001665546 -0.000396488 0.000211696 2 6 0.001811734 0.000713395 -0.000088903 3 1 0.000433907 0.000088328 0.000072641 4 1 -0.000276246 -0.000123032 0.000087949 5 1 0.000048991 0.000007076 -0.000010772 6 6 -0.000915304 -0.000479793 -0.000144393 7 6 0.000944703 -0.000287860 -0.000321314 8 1 -0.000174331 0.000100173 0.000022908 9 1 -0.000230767 0.000146194 0.000208114 10 1 0.000198443 0.000094448 0.000015089 11 6 0.000043105 -0.000185342 -0.000517858 12 6 -0.000175753 0.000232358 0.000235660 13 1 -0.000038222 0.000087474 0.000145356 14 1 0.000084085 -0.000061161 -0.000052974 15 1 -0.000054362 0.000048474 0.000001110 16 1 -0.000034438 0.000015756 0.000135690 ------------------------------------------------------------------- Cartesian Forces: Max 0.001811734 RMS 0.000455682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001416508 RMS 0.000206859 Search for a saddle point. Step number 37 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 27 28 30 32 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09819 -0.00267 0.00892 0.01075 0.01159 Eigenvalues --- 0.01406 0.01807 0.02024 0.02468 0.02542 Eigenvalues --- 0.02778 0.02922 0.03373 0.03718 0.04106 Eigenvalues --- 0.04450 0.04611 0.05059 0.05373 0.05890 Eigenvalues --- 0.06082 0.06718 0.07757 0.08432 0.08611 Eigenvalues --- 0.10044 0.11927 0.13675 0.37077 0.37225 Eigenvalues --- 0.38042 0.38454 0.38645 0.39250 0.39688 Eigenvalues --- 0.40090 0.40426 0.41973 0.46072 0.49823 Eigenvalues --- 0.50754 0.64219 Eigenvectors required to have negative eigenvalues: R11 R4 D43 D39 R1 1 0.61704 0.55118 -0.17514 0.17232 -0.15993 D24 D21 D4 R7 D3 1 0.15475 0.14858 -0.14337 -0.14139 -0.13494 RFO step: Lambda0=8.406098641D-07 Lambda=-2.68784522D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08611413 RMS(Int)= 0.00418597 Iteration 2 RMS(Cart)= 0.00520411 RMS(Int)= 0.00160566 Iteration 3 RMS(Cart)= 0.00000922 RMS(Int)= 0.00160564 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00160564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60904 0.00142 0.00000 0.02854 0.02920 2.63823 R2 2.07697 -0.00021 0.00000 -0.00696 -0.00696 2.07001 R3 2.08025 0.00021 0.00000 0.00244 0.00244 2.08268 R4 4.00401 -0.00009 0.00000 -0.02840 -0.02924 3.97477 R5 2.08229 0.00004 0.00000 -0.00342 -0.00342 2.07887 R6 2.64175 -0.00045 0.00000 -0.00439 -0.00300 2.63874 R7 2.61280 -0.00040 0.00000 -0.00690 -0.00616 2.60664 R8 2.08214 -0.00014 0.00000 -0.00056 -0.00056 2.08158 R9 2.07637 0.00014 0.00000 0.00209 0.00209 2.07847 R10 2.08025 -0.00019 0.00000 -0.00158 -0.00158 2.07867 R11 4.00133 -0.00005 0.00000 0.02744 0.02733 4.02866 R12 2.61323 0.00037 0.00000 0.01473 0.01338 2.62661 R13 2.07901 0.00000 0.00000 -0.00121 -0.00121 2.07780 R14 2.07793 0.00012 0.00000 0.00164 0.00164 2.07957 R15 2.07816 -0.00006 0.00000 0.00005 0.00005 2.07821 R16 2.07893 0.00012 0.00000 -0.00082 -0.00082 2.07811 A1 2.09972 -0.00022 0.00000 -0.04160 -0.04077 2.05896 A2 2.11248 0.00018 0.00000 0.02998 0.02991 2.14240 A3 1.73359 -0.00001 0.00000 -0.02779 -0.03227 1.70132 A4 2.00006 0.00007 0.00000 0.01712 0.01678 2.01684 A5 1.77442 0.00005 0.00000 0.00793 0.00926 1.78368 A6 1.55236 -0.00008 0.00000 0.01395 0.01505 1.56740 A7 2.08822 0.00021 0.00000 0.01648 0.01713 2.10535 A8 2.11577 -0.00036 0.00000 -0.03319 -0.03458 2.08120 A9 2.06569 0.00014 0.00000 0.01901 0.01955 2.08524 A10 2.11248 0.00041 0.00000 0.01157 0.01032 2.12280 A11 2.06682 -0.00012 0.00000 -0.00081 -0.00034 2.06647 A12 2.08987 -0.00027 0.00000 -0.01214 -0.01148 2.07839 A13 2.09084 0.00017 0.00000 0.03255 0.03319 2.12403 A14 2.11776 -0.00012 0.00000 -0.01029 -0.01087 2.10689 A15 1.73132 0.00014 0.00000 0.00283 0.00070 1.73202 A16 2.00513 -0.00010 0.00000 -0.02345 -0.02335 1.98179 A17 1.77272 -0.00001 0.00000 0.01692 0.01789 1.79061 A18 1.55400 -0.00004 0.00000 -0.02135 -0.02144 1.53255 A19 1.91903 -0.00004 0.00000 -0.03084 -0.03861 1.88042 A20 1.57540 -0.00004 0.00000 -0.03024 -0.02696 1.54844 A21 1.58416 0.00012 0.00000 0.06125 0.06398 1.64814 A22 2.09615 -0.00001 0.00000 0.00082 0.00061 2.09675 A23 2.09387 -0.00006 0.00000 -0.01179 -0.01094 2.08293 A24 2.01061 0.00006 0.00000 0.01288 0.01294 2.02355 A25 1.91805 0.00000 0.00000 0.01752 0.00985 1.92789 A26 1.59014 -0.00013 0.00000 -0.05498 -0.05163 1.53850 A27 1.57246 0.00011 0.00000 0.03804 0.03982 1.61229 A28 2.09409 0.00000 0.00000 -0.01421 -0.01435 2.07974 A29 2.09354 0.00004 0.00000 0.01590 0.01632 2.10986 A30 2.01232 -0.00003 0.00000 -0.00247 -0.00213 2.01019 D1 0.00856 0.00003 0.00000 -0.01231 -0.01225 -0.00370 D2 -2.95434 0.00006 0.00000 -0.02944 -0.02845 -2.98279 D3 -2.71606 -0.00006 0.00000 -0.03157 -0.03255 -2.74861 D4 0.60423 -0.00003 0.00000 -0.04870 -0.04874 0.55548 D5 1.91922 0.00001 0.00000 -0.03733 -0.03590 1.88332 D6 -1.04367 0.00003 0.00000 -0.05446 -0.05210 -1.09577 D7 0.89763 0.00006 0.00000 0.20222 0.20080 1.09843 D8 3.03319 0.00002 0.00000 0.18276 0.18298 -3.06701 D9 -1.23927 0.00008 0.00000 0.19583 0.19546 -1.04381 D10 3.05807 -0.00016 0.00000 0.15021 0.14904 -3.07607 D11 -1.08955 -0.00020 0.00000 0.13075 0.13122 -0.95833 D12 0.92118 -0.00014 0.00000 0.14382 0.14370 1.06488 D13 -1.21950 -0.00011 0.00000 0.17139 0.17052 -1.04897 D14 0.91607 -0.00015 0.00000 0.15193 0.15270 1.06877 D15 2.92680 -0.00009 0.00000 0.16500 0.16518 3.09198 D16 0.00122 -0.00004 0.00000 -0.02926 -0.02956 -0.02835 D17 2.96322 0.00001 0.00000 -0.03928 -0.04019 2.92303 D18 -2.96392 -0.00002 0.00000 -0.04602 -0.04541 -3.00933 D19 -0.00191 0.00003 0.00000 -0.05603 -0.05604 -0.05796 D20 2.95010 0.00010 0.00000 0.03148 0.03084 2.98094 D21 -0.60321 -0.00006 0.00000 0.02291 0.02260 -0.58061 D22 1.04634 -0.00005 0.00000 -0.00289 -0.00456 1.04178 D23 -0.00957 0.00003 0.00000 0.04043 0.04039 0.03082 D24 2.72031 -0.00013 0.00000 0.03186 0.03214 2.75246 D25 -1.91332 -0.00012 0.00000 0.00606 0.00498 -1.90833 D26 -0.91590 0.00017 0.00000 0.15414 0.15539 -0.76052 D27 1.22361 0.00012 0.00000 0.11877 0.11986 1.34347 D28 -3.04713 0.00009 0.00000 0.11654 0.11677 -2.93036 D29 -3.06545 -0.00006 0.00000 0.11272 0.11319 -2.95226 D30 -0.92594 -0.00012 0.00000 0.07735 0.07766 -0.84828 D31 1.08651 -0.00015 0.00000 0.07512 0.07457 1.16107 D32 1.20670 0.00006 0.00000 0.14008 0.14069 1.34738 D33 -2.93697 0.00000 0.00000 0.10470 0.10516 -2.83182 D34 -0.92453 -0.00003 0.00000 0.10247 0.10207 -0.82246 D35 0.01051 -0.00024 0.00000 -0.20314 -0.20198 -0.19147 D36 -1.79498 -0.00008 0.00000 -0.13840 -0.13681 -1.93179 D37 1.79347 -0.00008 0.00000 -0.13583 -0.13581 1.65766 D38 -1.77811 -0.00016 0.00000 -0.14467 -0.14340 -1.92151 D39 2.69959 0.00001 0.00000 -0.07993 -0.07823 2.62135 D40 0.00486 0.00001 0.00000 -0.07736 -0.07724 -0.07238 D41 1.80901 -0.00015 0.00000 -0.15275 -0.15327 1.65574 D42 0.00352 0.00002 0.00000 -0.08802 -0.08810 -0.08458 D43 -2.69120 0.00001 0.00000 -0.08544 -0.08711 -2.77831 Item Value Threshold Converged? Maximum Force 0.001417 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.326401 0.001800 NO RMS Displacement 0.086993 0.001200 NO Predicted change in Energy=-9.111621D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.228812 -1.285841 -1.461958 2 6 0 1.053971 -0.735115 -1.477605 3 1 0 -0.523932 -1.924630 -2.301458 4 1 0 -1.058228 -0.848873 -0.882501 5 1 0 1.743271 -0.943568 -2.309233 6 6 0 1.528126 -0.077958 -0.340436 7 6 0 0.748172 0.069723 0.787632 8 1 0 2.600901 0.165921 -0.285343 9 1 0 1.163798 0.451480 1.731692 10 1 0 -0.341551 0.194694 0.704853 11 6 0 0.094173 -2.688568 0.071715 12 6 0 0.396450 -1.985451 1.231972 13 1 0 -0.924420 -3.067830 -0.094363 14 1 0 0.897681 -3.216485 -0.463724 15 1 0 1.417156 -2.035455 1.638287 16 1 0 -0.386904 -1.740468 1.963852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396093 0.000000 3 H 1.095403 2.140901 0.000000 4 H 1.102109 2.197379 1.859077 0.000000 5 H 2.173508 1.100088 2.470375 3.145303 0.000000 6 C 2.409071 1.396363 3.386258 2.752702 2.161419 7 C 2.802268 2.423340 3.890780 2.626070 3.406987 8 H 3.391063 2.150894 4.266111 3.843907 2.462240 9 H 3.893205 3.423398 4.976006 3.669103 4.314050 10 H 2.626740 2.752298 3.682758 2.030357 3.837556 11 C 2.103358 2.671625 2.568580 2.371293 3.381341 12 C 2.852659 3.055728 3.651839 2.806936 3.929323 13 H 2.351526 3.356926 2.517651 2.358567 4.066290 14 H 2.448029 2.685066 2.658409 3.099442 3.047471 15 H 3.589241 3.395816 4.393369 3.726911 4.108708 16 H 3.459459 3.863998 4.271483 3.057342 4.840656 6 7 8 9 10 6 C 0.000000 7 C 1.379376 0.000000 8 H 1.101525 2.143160 0.000000 9 H 2.169506 1.099878 2.493038 0.000000 10 H 2.159319 1.099984 3.104728 1.840221 0.000000 11 C 3.006888 2.923768 3.815662 3.709383 2.983943 12 C 2.718765 2.131873 3.433693 2.603300 2.361256 13 H 3.874903 3.663294 4.787641 4.481147 3.409186 14 H 3.203594 3.519575 3.791233 4.283064 3.812796 15 H 2.785580 2.367050 3.153991 2.501551 2.989634 16 H 3.426518 2.438992 4.197639 2.695034 2.309110 11 12 13 14 15 11 C 0.000000 12 C 1.389942 0.000000 13 H 1.099524 2.162269 0.000000 14 H 1.100463 2.154545 1.865095 0.000000 15 H 2.151973 1.099742 3.090445 2.466402 0.000000 16 H 2.170371 1.099686 2.507402 3.117998 1.856783 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.289036 -1.389534 -0.573527 2 6 0 1.210727 -0.776308 0.277071 3 1 0 0.146162 -2.471695 -0.481759 4 1 0 -0.019068 -0.949183 -1.535715 5 1 0 1.770267 -1.367653 1.016949 6 6 0 1.277645 0.617817 0.319121 7 6 0 0.478209 1.404890 -0.483434 8 1 0 1.849786 1.090561 1.133077 9 1 0 0.419827 2.495018 -0.349473 10 1 0 0.190205 1.069860 -1.490794 11 6 0 -1.456658 -0.633160 0.323450 12 6 0 -1.434918 0.750401 0.192195 13 1 0 -2.049363 -1.244401 -0.372278 14 1 0 -1.250323 -1.085000 1.305430 15 1 0 -1.291351 1.371486 1.088339 16 1 0 -1.950388 1.246373 -0.643036 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3823856 3.8703808 2.4860180 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3472918754 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\TS_OPT_HESSIAN\opt hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999685 -0.004123 -0.000538 0.024731 Ang= -2.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.113050817973 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015035089 0.000116709 -0.002118486 2 6 -0.015326091 -0.000346210 0.005279409 3 1 -0.002938929 -0.001790805 -0.001348292 4 1 0.002213598 0.000568487 -0.002278648 5 1 -0.000934495 -0.000432031 0.000475047 6 6 0.006552999 0.000194453 -0.000723710 7 6 -0.005482524 -0.001141421 0.002960203 8 1 0.000631647 0.001238460 -0.000874227 9 1 0.001956164 -0.001521386 -0.001774735 10 1 -0.001375809 0.001000121 0.000166022 11 6 -0.001402496 0.006712102 0.004608401 12 6 0.002568051 -0.003113173 -0.004043203 13 1 -0.000040130 -0.000980367 0.000388241 14 1 -0.001416914 -0.000066767 0.000033704 15 1 0.000171451 -0.000202947 0.000782076 16 1 -0.000211611 -0.000235225 -0.001531802 ------------------------------------------------------------------- Cartesian Forces: Max 0.015326091 RMS 0.003885019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011649053 RMS 0.001829513 Search for a saddle point. Step number 38 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 34 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09838 0.00119 0.01013 0.01062 0.01189 Eigenvalues --- 0.01407 0.01901 0.02039 0.02508 0.02776 Eigenvalues --- 0.02806 0.02902 0.03401 0.03785 0.04164 Eigenvalues --- 0.04434 0.04732 0.05058 0.05373 0.05870 Eigenvalues --- 0.06106 0.06619 0.07776 0.08525 0.08622 Eigenvalues --- 0.10063 0.11765 0.14031 0.37213 0.37257 Eigenvalues --- 0.38039 0.38470 0.38647 0.39249 0.39693 Eigenvalues --- 0.40104 0.40425 0.41975 0.46220 0.49950 Eigenvalues --- 0.50807 0.64195 Eigenvectors required to have negative eigenvalues: R11 R4 D43 D39 R1 1 0.61848 0.54956 -0.17472 0.17148 -0.15611 D24 D21 R7 D4 D3 1 0.15411 0.14774 -0.14436 -0.14207 -0.13373 RFO step: Lambda0=3.268966876D-06 Lambda=-2.32537926D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03941509 RMS(Int)= 0.00091476 Iteration 2 RMS(Cart)= 0.00112464 RMS(Int)= 0.00041824 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00041824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63823 -0.01165 0.00000 -0.02857 -0.02840 2.60983 R2 2.07001 0.00287 0.00000 0.00683 0.00683 2.07684 R3 2.08268 -0.00264 0.00000 -0.00240 -0.00240 2.08028 R4 3.97477 -0.00081 0.00000 0.02014 0.01994 3.99471 R5 2.07887 -0.00086 0.00000 0.00288 0.00288 2.08175 R6 2.63874 0.00080 0.00000 0.00219 0.00251 2.64125 R7 2.60664 0.00242 0.00000 0.00454 0.00471 2.61135 R8 2.08158 0.00085 0.00000 0.00049 0.00049 2.08207 R9 2.07847 -0.00131 0.00000 -0.00228 -0.00228 2.07619 R10 2.07867 0.00146 0.00000 0.00126 0.00126 2.07992 R11 4.02866 -0.00085 0.00000 -0.01349 -0.01352 4.01514 R12 2.62661 -0.00539 0.00000 -0.01429 -0.01461 2.61200 R13 2.07780 0.00032 0.00000 0.00152 0.00152 2.07932 R14 2.07957 -0.00102 0.00000 -0.00098 -0.00098 2.07860 R15 2.07821 0.00046 0.00000 0.00010 0.00010 2.07831 R16 2.07811 -0.00092 0.00000 0.00030 0.00030 2.07840 A1 2.05896 0.00236 0.00000 0.04422 0.04436 2.10332 A2 2.14240 -0.00212 0.00000 -0.03348 -0.03340 2.10900 A3 1.70132 0.00016 0.00000 0.02245 0.02083 1.72215 A4 2.01684 -0.00056 0.00000 -0.01623 -0.01634 2.00050 A5 1.78368 0.00016 0.00000 -0.00389 -0.00417 1.77951 A6 1.56740 0.00024 0.00000 -0.01042 -0.00976 1.55764 A7 2.10535 -0.00275 0.00000 -0.01813 -0.01799 2.08736 A8 2.08120 0.00436 0.00000 0.03264 0.03213 2.11332 A9 2.08524 -0.00168 0.00000 -0.01759 -0.01742 2.06783 A10 2.12280 -0.00310 0.00000 -0.00718 -0.00765 2.11515 A11 2.06647 0.00099 0.00000 -0.00060 -0.00045 2.06603 A12 2.07839 0.00204 0.00000 0.00977 0.01001 2.08840 A13 2.12403 -0.00113 0.00000 -0.03351 -0.03329 2.09074 A14 2.10689 0.00048 0.00000 0.01121 0.01088 2.11777 A15 1.73202 -0.00050 0.00000 0.01092 0.01071 1.74274 A16 1.98179 0.00066 0.00000 0.02112 0.02122 2.00301 A17 1.79061 0.00033 0.00000 -0.01332 -0.01324 1.77737 A18 1.53255 0.00041 0.00000 0.01027 0.00999 1.54255 A19 1.88042 0.00185 0.00000 0.03186 0.03005 1.91047 A20 1.54844 0.00045 0.00000 0.01508 0.01557 1.56401 A21 1.64814 -0.00165 0.00000 -0.04020 -0.03966 1.60848 A22 2.09675 0.00010 0.00000 0.00648 0.00611 2.10286 A23 2.08293 -0.00010 0.00000 0.00260 0.00303 2.08596 A24 2.02355 -0.00033 0.00000 -0.01331 -0.01328 2.01027 A25 1.92789 -0.00021 0.00000 -0.00327 -0.00505 1.92285 A26 1.53850 0.00095 0.00000 0.02536 0.02608 1.56458 A27 1.61229 -0.00053 0.00000 -0.02177 -0.02163 1.59066 A28 2.07974 0.00015 0.00000 0.01497 0.01481 2.09455 A29 2.10986 -0.00042 0.00000 -0.01658 -0.01643 2.09343 A30 2.01019 0.00022 0.00000 0.00261 0.00274 2.01292 D1 -0.00370 -0.00015 0.00000 -0.00189 -0.00214 -0.00584 D2 -2.98279 0.00048 0.00000 0.02143 0.02140 -2.96139 D3 -2.74861 0.00089 0.00000 0.01688 0.01648 -2.73213 D4 0.55548 0.00152 0.00000 0.04020 0.04002 0.59550 D5 1.88332 0.00088 0.00000 0.02084 0.02130 1.90462 D6 -1.09577 0.00151 0.00000 0.04417 0.04484 -1.05093 D7 1.09843 -0.00222 0.00000 -0.10568 -0.10615 0.99228 D8 -3.06701 -0.00164 0.00000 -0.08798 -0.08779 3.12838 D9 -1.04381 -0.00196 0.00000 -0.10071 -0.10067 -1.14448 D10 -3.07607 0.00038 0.00000 -0.05244 -0.05293 -3.12901 D11 -0.95833 0.00096 0.00000 -0.03473 -0.03458 -0.99291 D12 1.06488 0.00064 0.00000 -0.04747 -0.04746 1.01742 D13 -1.04897 -0.00012 0.00000 -0.07202 -0.07238 -1.12135 D14 1.06877 0.00046 0.00000 -0.05431 -0.05402 1.01475 D15 3.09198 0.00014 0.00000 -0.06705 -0.06690 3.02508 D16 -0.02835 0.00031 0.00000 0.00841 0.00813 -0.02022 D17 2.92303 0.00010 0.00000 0.02151 0.02117 2.94420 D18 -3.00933 0.00104 0.00000 0.03159 0.03153 -2.97780 D19 -0.05796 0.00084 0.00000 0.04469 0.04458 -0.01338 D20 2.98094 -0.00093 0.00000 -0.02741 -0.02742 2.95352 D21 -0.58061 -0.00077 0.00000 -0.02577 -0.02588 -0.60649 D22 1.04178 -0.00050 0.00000 -0.00490 -0.00523 1.03655 D23 0.03082 -0.00061 0.00000 -0.03949 -0.03949 -0.00867 D24 2.75246 -0.00045 0.00000 -0.03785 -0.03795 2.71451 D25 -1.90833 -0.00018 0.00000 -0.01698 -0.01730 -1.92563 D26 -0.76052 -0.00067 0.00000 -0.05920 -0.05880 -0.81931 D27 1.34347 -0.00015 0.00000 -0.03309 -0.03275 1.31072 D28 -2.93036 0.00011 0.00000 -0.02935 -0.02921 -2.95958 D29 -2.95226 0.00064 0.00000 -0.02229 -0.02214 -2.97441 D30 -0.84828 0.00116 0.00000 0.00382 0.00391 -0.84437 D31 1.16107 0.00142 0.00000 0.00757 0.00744 1.16851 D32 1.34738 -0.00014 0.00000 -0.04555 -0.04531 1.30207 D33 -2.83182 0.00038 0.00000 -0.01944 -0.01926 -2.85108 D34 -0.82246 0.00064 0.00000 -0.01569 -0.01573 -0.83819 D35 -0.19147 0.00205 0.00000 0.08922 0.08968 -0.10179 D36 -1.93179 0.00093 0.00000 0.05276 0.05323 -1.87856 D37 1.65766 0.00098 0.00000 0.04943 0.04963 1.70729 D38 -1.92151 0.00027 0.00000 0.04762 0.04790 -1.87361 D39 2.62135 -0.00085 0.00000 0.01116 0.01145 2.63280 D40 -0.07238 -0.00080 0.00000 0.00783 0.00785 -0.06453 D41 1.65574 0.00119 0.00000 0.06183 0.06179 1.71754 D42 -0.08458 0.00008 0.00000 0.02537 0.02534 -0.05924 D43 -2.77831 0.00012 0.00000 0.02204 0.02174 -2.75657 Item Value Threshold Converged? Maximum Force 0.011649 0.000450 NO RMS Force 0.001830 0.000300 NO Maximum Displacement 0.140566 0.001800 NO RMS Displacement 0.039408 0.001200 NO Predicted change in Energy=-1.282078D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.198567 -1.304693 -1.495741 2 6 0 1.052798 -0.720837 -1.472744 3 1 0 -0.490611 -1.966016 -2.323509 4 1 0 -1.041423 -0.854516 -0.949138 5 1 0 1.763809 -0.925610 -2.288884 6 6 0 1.517873 -0.055478 -0.334964 7 6 0 0.733241 0.061377 0.796519 8 1 0 2.581782 0.227713 -0.292234 9 1 0 1.176472 0.427719 1.732691 10 1 0 -0.358769 0.179667 0.726171 11 6 0 0.060925 -2.677293 0.090846 12 6 0 0.421772 -1.993766 1.236749 13 1 0 -0.973831 -3.024013 -0.049821 14 1 0 0.823297 -3.241234 -0.466506 15 1 0 1.451777 -2.061506 1.616281 16 1 0 -0.340694 -1.739937 1.987665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381061 0.000000 3 H 1.099017 2.157866 0.000000 4 H 1.100836 2.162821 1.851412 0.000000 5 H 2.150279 1.101614 2.483154 3.109550 0.000000 6 C 2.419526 1.397691 3.411521 2.750576 2.153002 7 C 2.826458 2.421472 3.916977 2.652472 3.399400 8 H 3.395149 2.152010 4.286972 3.838015 2.446599 9 H 3.913407 3.407241 4.996188 3.708826 4.283635 10 H 2.676916 2.763811 3.731204 2.083797 3.849354 11 C 2.113912 2.693760 2.576668 2.370497 3.410472 12 C 2.885505 3.059394 3.675411 2.866519 3.920728 13 H 2.376505 3.381797 2.553921 2.349480 4.112343 14 H 2.419447 2.723525 2.607872 3.067008 3.093176 15 H 3.602927 3.390966 4.393624 3.775480 4.078963 16 H 3.513367 3.867145 4.319700 3.146395 4.835383 6 7 8 9 10 6 C 0.000000 7 C 1.381866 0.000000 8 H 1.101783 2.151779 0.000000 9 H 2.150635 1.098671 2.472897 0.000000 10 H 2.168660 1.100649 3.112282 1.852452 0.000000 11 C 3.029509 2.906939 3.865298 3.685268 2.956687 12 C 2.725561 2.124719 3.455200 2.584400 2.365110 13 H 3.886141 3.626295 4.824404 4.440226 3.353211 14 H 3.263248 3.537030 3.893102 4.292135 3.810816 15 H 2.799263 2.386407 3.187454 2.507108 3.015498 16 H 3.418520 2.411825 4.196481 2.658108 2.297079 11 12 13 14 15 11 C 0.000000 12 C 1.382212 0.000000 13 H 1.100328 2.159717 0.000000 14 H 1.099947 2.149064 1.857547 0.000000 15 H 2.154208 1.099793 3.096109 2.474823 0.000000 16 H 2.153567 1.099844 2.490193 3.103502 1.858571 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.374385 -1.403575 -0.531493 2 6 0 1.253647 -0.706410 0.273609 3 1 0 0.262431 -2.491600 -0.424224 4 1 0 0.070180 -1.005676 -1.511788 5 1 0 1.842096 -1.246712 1.032131 6 6 0 1.254509 0.691023 0.300461 7 6 0 0.392759 1.422580 -0.494377 8 1 0 1.833918 1.199239 1.087816 9 1 0 0.284674 2.503672 -0.331170 10 1 0 0.110199 1.077706 -1.500682 11 6 0 -1.440042 -0.693599 0.288516 12 6 0 -1.469716 0.686351 0.215260 13 1 0 -1.998153 -1.303287 -0.437786 14 1 0 -1.242365 -1.180864 1.254631 15 1 0 -1.352037 1.288290 1.128149 16 1 0 -2.004201 1.181010 -0.608934 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3791793 3.8608337 2.4582696 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2347772882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\TS_OPT_HESSIAN\opt hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999683 0.003106 0.000344 -0.024972 Ang= 2.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111842529284 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001267389 0.000148759 0.000137151 2 6 0.001296605 -0.000358860 -0.000325648 3 1 0.000728642 0.000046889 0.000114171 4 1 -0.000627578 -0.000257100 -0.000073794 5 1 0.000192377 0.000199673 -0.000122621 6 6 -0.000389774 -0.000066995 0.000252345 7 6 0.000141540 0.000369668 -0.000296923 8 1 -0.000032301 0.000205011 -0.000072506 9 1 -0.000161040 -0.000179227 0.000375843 10 1 0.000026823 0.000049550 -0.000070164 11 6 -0.000122775 -0.000794780 -0.000504254 12 6 0.000536473 0.000055396 0.000606667 13 1 -0.000082610 0.000689737 0.000193183 14 1 -0.000331483 -0.000362685 -0.000291880 15 1 0.000021519 0.000246351 -0.000123510 16 1 0.000070969 0.000008612 0.000201940 ------------------------------------------------------------------- Cartesian Forces: Max 0.001296605 RMS 0.000406102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001107689 RMS 0.000220310 Search for a saddle point. Step number 39 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 34 35 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09944 -0.00085 0.01014 0.01092 0.01216 Eigenvalues --- 0.01417 0.01903 0.02061 0.02493 0.02792 Eigenvalues --- 0.02904 0.02945 0.03435 0.03843 0.04215 Eigenvalues --- 0.04465 0.04869 0.05129 0.05392 0.05891 Eigenvalues --- 0.06083 0.06675 0.07838 0.08495 0.08657 Eigenvalues --- 0.10082 0.12058 0.14249 0.37233 0.37331 Eigenvalues --- 0.38070 0.38484 0.38650 0.39257 0.39756 Eigenvalues --- 0.40112 0.40434 0.41976 0.46569 0.50051 Eigenvalues --- 0.50960 0.64383 Eigenvectors required to have negative eigenvalues: R11 R4 D43 D39 R1 1 0.61825 0.54960 -0.17753 0.16747 -0.15936 D24 D21 R7 D4 D3 1 0.15245 0.14373 -0.14317 -0.13741 -0.12837 RFO step: Lambda0=8.489132049D-08 Lambda=-1.39037115D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10588139 RMS(Int)= 0.00768570 Iteration 2 RMS(Cart)= 0.00880164 RMS(Int)= 0.00196492 Iteration 3 RMS(Cart)= 0.00005325 RMS(Int)= 0.00196435 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00196435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60983 0.00111 0.00000 0.01269 0.01331 2.62313 R2 2.07684 -0.00031 0.00000 -0.00271 -0.00271 2.07413 R3 2.08028 0.00034 0.00000 0.00173 0.00173 2.08201 R4 3.99471 0.00006 0.00000 0.02248 0.02222 4.01694 R5 2.08175 0.00018 0.00000 0.00065 0.00065 2.08240 R6 2.64125 0.00022 0.00000 -0.00060 0.00061 2.64186 R7 2.61135 0.00000 0.00000 -0.00274 -0.00213 2.60922 R8 2.08207 0.00002 0.00000 0.00027 0.00027 2.08234 R9 2.07619 0.00020 0.00000 0.00242 0.00242 2.07861 R10 2.07992 -0.00002 0.00000 0.00000 0.00000 2.07992 R11 4.01514 0.00010 0.00000 -0.01523 -0.01580 3.99934 R12 2.61200 0.00087 0.00000 0.01032 0.00912 2.62113 R13 2.07932 -0.00016 0.00000 -0.00106 -0.00106 2.07826 R14 2.07860 0.00010 0.00000 -0.00236 -0.00236 2.07624 R15 2.07831 -0.00004 0.00000 -0.00216 -0.00216 2.07615 R16 2.07840 0.00009 0.00000 0.00210 0.00210 2.08050 A1 2.10332 -0.00022 0.00000 -0.02883 -0.02810 2.07522 A2 2.10900 0.00024 0.00000 0.02032 0.02026 2.12926 A3 1.72215 0.00000 0.00000 0.02439 0.02080 1.74295 A4 2.00050 0.00002 0.00000 0.00775 0.00755 2.00805 A5 1.77951 -0.00006 0.00000 -0.01106 -0.00828 1.77123 A6 1.55764 0.00001 0.00000 -0.00925 -0.00948 1.54816 A7 2.08736 0.00040 0.00000 0.01607 0.01657 2.10393 A8 2.11332 -0.00039 0.00000 -0.00983 -0.01094 2.10239 A9 2.06783 0.00001 0.00000 -0.00296 -0.00272 2.06510 A10 2.11515 0.00031 0.00000 0.00029 -0.00089 2.11426 A11 2.06603 -0.00016 0.00000 0.00304 0.00338 2.06941 A12 2.08840 -0.00015 0.00000 -0.00228 -0.00169 2.08671 A13 2.09074 0.00013 0.00000 0.01653 0.01685 2.10759 A14 2.11777 -0.00001 0.00000 -0.00400 -0.00391 2.11386 A15 1.74274 0.00003 0.00000 -0.02694 -0.03131 1.71143 A16 2.00301 -0.00007 0.00000 -0.00370 -0.00389 1.99912 A17 1.77737 -0.00020 0.00000 -0.01500 -0.01177 1.76560 A18 1.54255 0.00001 0.00000 0.01994 0.02022 1.56276 A19 1.91047 -0.00004 0.00000 0.01579 0.00684 1.91731 A20 1.56401 -0.00005 0.00000 0.01358 0.01717 1.58118 A21 1.60848 -0.00007 0.00000 -0.04666 -0.04243 1.56606 A22 2.10286 -0.00011 0.00000 -0.02876 -0.02814 2.07473 A23 2.08596 0.00018 0.00000 0.02649 0.02704 2.11300 A24 2.01027 0.00000 0.00000 0.00946 0.00913 2.01940 A25 1.92285 -0.00003 0.00000 -0.00749 -0.01701 1.90584 A26 1.56458 -0.00006 0.00000 0.04974 0.05328 1.61787 A27 1.59066 -0.00004 0.00000 -0.04851 -0.04459 1.54607 A28 2.09455 0.00013 0.00000 0.00248 0.00307 2.09762 A29 2.09343 -0.00001 0.00000 0.00094 0.00082 2.09426 A30 2.01292 -0.00006 0.00000 -0.00053 -0.00020 2.01272 D1 -0.00584 0.00015 0.00000 0.02971 0.03025 0.02442 D2 -2.96139 0.00001 0.00000 0.00938 0.01120 -2.95019 D3 -2.73213 0.00005 0.00000 0.03010 0.02954 -2.70259 D4 0.59550 -0.00008 0.00000 0.00977 0.01049 0.60599 D5 1.90462 -0.00001 0.00000 0.02212 0.02353 1.92815 D6 -1.05093 -0.00014 0.00000 0.00179 0.00448 -1.04645 D7 0.99228 0.00000 0.00000 -0.17908 -0.17945 0.81282 D8 3.12838 -0.00015 0.00000 -0.20118 -0.20123 2.92715 D9 -1.14448 -0.00015 0.00000 -0.19167 -0.19219 -1.33666 D10 -3.12901 -0.00026 0.00000 -0.20490 -0.20498 2.94920 D11 -0.99291 -0.00041 0.00000 -0.22700 -0.22676 -1.21966 D12 1.01742 -0.00041 0.00000 -0.21749 -0.21771 0.79971 D13 -1.12135 -0.00024 0.00000 -0.19999 -0.19999 -1.32134 D14 1.01475 -0.00039 0.00000 -0.22209 -0.22176 0.79299 D15 3.02508 -0.00039 0.00000 -0.21258 -0.21272 2.81236 D16 -0.02022 0.00012 0.00000 0.04103 0.04103 0.02081 D17 2.94420 0.00015 0.00000 0.04756 0.04618 2.99038 D18 -2.97780 -0.00005 0.00000 0.01893 0.02036 -2.95744 D19 -0.01338 -0.00003 0.00000 0.02546 0.02551 0.01213 D20 2.95352 -0.00018 0.00000 0.00125 -0.00088 2.95264 D21 -0.60649 -0.00004 0.00000 0.02504 0.02445 -0.58203 D22 1.03655 -0.00001 0.00000 0.03113 0.02826 1.06481 D23 -0.00867 -0.00021 0.00000 -0.00590 -0.00659 -0.01525 D24 2.71451 -0.00006 0.00000 0.01789 0.01875 2.73326 D25 -1.92563 -0.00003 0.00000 0.02398 0.02255 -1.90308 D26 -0.81931 -0.00011 0.00000 -0.20347 -0.20271 -1.02202 D27 1.31072 -0.00001 0.00000 -0.18108 -0.18032 1.13040 D28 -2.95958 -0.00007 0.00000 -0.18078 -0.18110 -3.14068 D29 -2.97441 -0.00019 0.00000 -0.20624 -0.20602 3.10276 D30 -0.84437 -0.00009 0.00000 -0.18385 -0.18363 -1.02800 D31 1.16851 -0.00016 0.00000 -0.18355 -0.18441 0.98410 D32 1.30207 -0.00012 0.00000 -0.20581 -0.20552 1.09655 D33 -2.85108 -0.00001 0.00000 -0.18342 -0.18313 -3.03421 D34 -0.83819 -0.00008 0.00000 -0.18312 -0.18392 -1.02211 D35 -0.10179 0.00007 0.00000 0.22674 0.22597 0.12418 D36 -1.87856 0.00010 0.00000 0.16799 0.16877 -1.70980 D37 1.70729 -0.00001 0.00000 0.16074 0.15925 1.86654 D38 -1.87361 0.00022 0.00000 0.21289 0.21368 -1.65993 D39 2.63280 0.00025 0.00000 0.15414 0.15647 2.78927 D40 -0.06453 0.00013 0.00000 0.14689 0.14696 0.08242 D41 1.71754 0.00004 0.00000 0.19221 0.19069 1.90823 D42 -0.05924 0.00008 0.00000 0.13347 0.13349 0.07425 D43 -2.75657 -0.00004 0.00000 0.12622 0.12397 -2.63260 Item Value Threshold Converged? Maximum Force 0.001108 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.399211 0.001800 NO RMS Displacement 0.109090 0.001200 NO Predicted change in Energy=-1.317465D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.160159 -1.315607 -1.520320 2 6 0 1.094921 -0.725908 -1.458199 3 1 0 -0.384103 -2.000434 -2.348300 4 1 0 -1.041356 -0.865370 -1.035924 5 1 0 1.846021 -0.923842 -2.239853 6 6 0 1.497462 -0.035353 -0.311230 7 6 0 0.673075 0.057428 0.792502 8 1 0 2.545921 0.295269 -0.235967 9 1 0 1.054922 0.443974 1.748884 10 1 0 -0.420854 0.109093 0.682610 11 6 0 -0.010127 -2.664428 0.115728 12 6 0 0.515455 -2.009382 1.219613 13 1 0 -1.093045 -2.851899 0.075308 14 1 0 0.612043 -3.330788 -0.497467 15 1 0 1.585083 -2.095175 1.455337 16 1 0 -0.135409 -1.756000 2.070658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388103 0.000000 3 H 1.097584 2.145742 0.000000 4 H 1.101754 2.182073 1.855448 0.000000 5 H 2.167017 1.101958 2.478763 3.128867 0.000000 6 C 2.418399 1.398013 3.398748 2.767617 2.151857 7 C 2.815785 2.420170 3.900905 2.670949 3.396155 8 H 3.401081 2.154542 4.279865 3.854292 2.447784 9 H 3.906436 3.414030 4.983257 3.723428 4.290312 10 H 2.636405 2.752791 3.692949 2.070739 3.840112 11 C 2.125671 2.730611 2.579182 2.371991 3.467518 12 C 2.906030 3.025519 3.679577 2.969827 3.862215 13 H 2.403434 3.414480 2.664858 2.276797 4.208976 14 H 2.388196 2.818080 2.487515 3.016944 3.217452 15 H 3.536683 3.256354 4.284195 3.823216 3.885169 16 H 3.617966 3.876549 4.432695 3.356309 4.816539 6 7 8 9 10 6 C 0.000000 7 C 1.380741 0.000000 8 H 1.101927 2.149854 0.000000 9 H 2.160941 1.099951 2.486931 0.000000 10 H 2.165299 1.100648 3.111302 1.851216 0.000000 11 C 3.060580 2.886743 3.926433 3.669290 2.860501 12 C 2.684141 2.116359 3.398960 2.567121 2.377600 13 H 3.846176 3.478179 4.821165 4.275207 3.096470 14 H 3.417388 3.625983 4.117833 4.414868 3.780507 15 H 2.715015 2.429982 3.081873 2.610463 3.078910 16 H 3.361590 2.361324 4.088735 2.521966 2.342376 11 12 13 14 15 11 C 0.000000 12 C 1.387041 0.000000 13 H 1.099769 2.146285 0.000000 14 H 1.098699 2.168825 1.861379 0.000000 15 H 2.159466 1.098650 3.106361 2.507386 0.000000 16 H 2.159326 1.100956 2.469713 3.103853 1.858427 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.384579 -1.420541 -0.497712 2 6 0 1.251409 -0.697322 0.309994 3 1 0 0.271926 -2.498326 -0.323415 4 1 0 0.106660 -1.079748 -1.507901 5 1 0 1.834305 -1.201013 1.097928 6 6 0 1.253490 0.700234 0.274275 7 6 0 0.382647 1.394903 -0.541515 8 1 0 1.845902 1.245700 1.026443 9 1 0 0.263405 2.483577 -0.439227 10 1 0 0.072291 0.990685 -1.517072 11 6 0 -1.477383 -0.680195 0.211839 12 6 0 -1.430498 0.703067 0.302786 13 1 0 -1.997973 -1.138948 -0.641403 14 1 0 -1.381263 -1.310775 1.106417 15 1 0 -1.225931 1.186582 1.267875 16 1 0 -1.974784 1.321388 -0.427648 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3782344 3.8557473 2.4654089 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2236823491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\TS_OPT_HESSIAN\opt hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001753 0.000225 0.003132 Ang= 0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.112162883030 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007391464 0.001235465 -0.001296626 2 6 -0.006986854 -0.000149131 0.002278378 3 1 -0.001485207 -0.000715689 -0.000544217 4 1 0.001786525 -0.000011437 -0.000541186 5 1 -0.001427618 -0.000721972 0.000189945 6 6 0.001881772 0.000989630 -0.001228094 7 6 -0.000315292 -0.001157395 0.002062936 8 1 0.000068588 -0.000279145 -0.000120518 9 1 0.000524655 0.000328545 -0.001415357 10 1 -0.000257692 0.000300020 0.000331839 11 6 0.000821077 0.004257637 0.003725599 12 6 -0.002645552 -0.001851412 -0.003537751 13 1 -0.000231553 -0.001739935 -0.000398834 14 1 0.000628224 0.000518368 0.000693168 15 1 0.000187417 -0.000426068 0.000086998 16 1 0.000060047 -0.000577479 -0.000286281 ------------------------------------------------------------------- Cartesian Forces: Max 0.007391464 RMS 0.002021189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006686954 RMS 0.001075803 Search for a saddle point. Step number 40 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 30 31 32 33 36 37 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10070 0.00168 0.01044 0.01094 0.01266 Eigenvalues --- 0.01495 0.01891 0.02113 0.02492 0.02781 Eigenvalues --- 0.02799 0.02988 0.03548 0.03839 0.04250 Eigenvalues --- 0.04479 0.04973 0.05231 0.05415 0.05868 Eigenvalues --- 0.06065 0.06740 0.07791 0.08392 0.08648 Eigenvalues --- 0.10140 0.12434 0.14375 0.37233 0.37360 Eigenvalues --- 0.38091 0.38486 0.38667 0.39261 0.39853 Eigenvalues --- 0.40113 0.40456 0.41976 0.47102 0.50171 Eigenvalues --- 0.50941 0.65287 Eigenvectors required to have negative eigenvalues: R11 R4 D43 D39 R1 1 0.61162 0.55604 -0.18389 0.16621 -0.16133 D24 D4 D21 R7 D3 1 0.15499 -0.14959 0.14455 -0.14017 -0.13887 RFO step: Lambda0=2.204488591D-05 Lambda=-8.81861004D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04052539 RMS(Int)= 0.00099085 Iteration 2 RMS(Cart)= 0.00116436 RMS(Int)= 0.00027517 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00027517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62313 -0.00669 0.00000 -0.01308 -0.01311 2.61003 R2 2.07413 0.00116 0.00000 0.00239 0.00239 2.07652 R3 2.08201 -0.00167 0.00000 -0.00202 -0.00202 2.07999 R4 4.01694 0.00008 0.00000 -0.00652 -0.00646 4.01048 R5 2.08240 -0.00098 0.00000 -0.00040 -0.00040 2.08200 R6 2.64186 -0.00027 0.00000 -0.00113 -0.00105 2.64082 R7 2.60922 0.00076 0.00000 0.00249 0.00261 2.61184 R8 2.08234 -0.00003 0.00000 -0.00042 -0.00042 2.08192 R9 2.07861 -0.00093 0.00000 -0.00232 -0.00232 2.07628 R10 2.07992 0.00024 0.00000 0.00040 0.00040 2.08032 R11 3.99934 0.00033 0.00000 0.00064 0.00052 3.99985 R12 2.62113 -0.00460 0.00000 -0.00810 -0.00818 2.61295 R13 2.07826 0.00054 0.00000 0.00072 0.00072 2.07898 R14 2.07624 -0.00035 0.00000 0.00191 0.00191 2.07815 R15 2.07615 0.00023 0.00000 0.00240 0.00240 2.07855 R16 2.08050 -0.00039 0.00000 -0.00121 -0.00121 2.07929 A1 2.07522 0.00077 0.00000 0.01780 0.01790 2.09313 A2 2.12926 -0.00064 0.00000 -0.01166 -0.01171 2.11755 A3 1.74295 -0.00004 0.00000 -0.00404 -0.00441 1.73854 A4 2.00805 -0.00015 0.00000 -0.00563 -0.00563 2.00242 A5 1.77123 0.00020 0.00000 0.00211 0.00240 1.77363 A6 1.54816 -0.00020 0.00000 -0.00146 -0.00156 1.54660 A7 2.10393 -0.00249 0.00000 -0.01808 -0.01798 2.08595 A8 2.10239 0.00242 0.00000 0.01553 0.01530 2.11768 A9 2.06510 0.00001 0.00000 0.00088 0.00094 2.06604 A10 2.11426 -0.00131 0.00000 -0.00115 -0.00123 2.11303 A11 2.06941 0.00040 0.00000 -0.00244 -0.00246 2.06695 A12 2.08671 0.00084 0.00000 0.00262 0.00265 2.08936 A13 2.10759 -0.00032 0.00000 -0.01086 -0.01102 2.09657 A14 2.11386 -0.00003 0.00000 -0.00057 -0.00047 2.11338 A15 1.71143 -0.00030 0.00000 0.02052 0.01977 1.73120 A16 1.99912 0.00015 0.00000 0.00403 0.00396 2.00307 A17 1.76560 0.00091 0.00000 0.00698 0.00762 1.77322 A18 1.56276 -0.00004 0.00000 -0.00817 -0.00811 1.55466 A19 1.91731 0.00067 0.00000 0.00709 0.00603 1.92333 A20 1.58118 0.00021 0.00000 -0.00144 -0.00128 1.57989 A21 1.56606 -0.00030 0.00000 0.01076 0.01143 1.57749 A22 2.07473 0.00065 0.00000 0.01852 0.01858 2.09330 A23 2.11300 -0.00083 0.00000 -0.01860 -0.01861 2.09439 A24 2.01940 -0.00008 0.00000 -0.00727 -0.00734 2.01205 A25 1.90584 0.00028 0.00000 0.00937 0.00805 1.91389 A26 1.61787 0.00015 0.00000 -0.02192 -0.02156 1.59631 A27 1.54607 0.00008 0.00000 0.02470 0.02519 1.57126 A28 2.09762 -0.00068 0.00000 -0.00708 -0.00687 2.09076 A29 2.09426 0.00034 0.00000 0.00506 0.00476 2.09901 A30 2.01272 0.00014 0.00000 -0.00306 -0.00296 2.00977 D1 0.02442 -0.00006 0.00000 -0.00902 -0.00898 0.01543 D2 -2.95019 0.00035 0.00000 0.00258 0.00278 -2.94741 D3 -2.70259 0.00004 0.00000 -0.00939 -0.00943 -2.71202 D4 0.60599 0.00045 0.00000 0.00221 0.00233 0.60832 D5 1.92815 0.00044 0.00000 -0.00242 -0.00219 1.92596 D6 -1.04645 0.00086 0.00000 0.00919 0.00957 -1.03689 D7 0.81282 -0.00088 0.00000 0.05142 0.05137 0.86420 D8 2.92715 0.00007 0.00000 0.07258 0.07250 2.99965 D9 -1.33666 0.00000 0.00000 0.06541 0.06528 -1.27138 D10 2.94920 0.00001 0.00000 0.06983 0.06986 3.01906 D11 -1.21966 0.00096 0.00000 0.09098 0.09099 -1.12867 D12 0.79971 0.00088 0.00000 0.08382 0.08377 0.88348 D13 -1.32134 -0.00018 0.00000 0.06391 0.06394 -1.25740 D14 0.79299 0.00077 0.00000 0.08507 0.08507 0.87805 D15 2.81236 0.00069 0.00000 0.07790 0.07785 2.89020 D16 0.02081 -0.00009 0.00000 -0.01253 -0.01254 0.00827 D17 2.99038 -0.00044 0.00000 -0.01882 -0.01907 2.97131 D18 -2.95744 0.00056 0.00000 0.00065 0.00089 -2.95655 D19 0.01213 0.00020 0.00000 -0.00564 -0.00564 0.00649 D20 2.95264 0.00014 0.00000 0.00060 0.00014 2.95278 D21 -0.58203 -0.00042 0.00000 -0.02081 -0.02092 -0.60296 D22 1.06481 -0.00066 0.00000 -0.01794 -0.01843 1.04638 D23 -0.01525 0.00054 0.00000 0.00744 0.00726 -0.00799 D24 2.73326 -0.00002 0.00000 -0.01397 -0.01381 2.71945 D25 -1.90308 -0.00026 0.00000 -0.01109 -0.01131 -1.91439 D26 -1.02202 0.00072 0.00000 0.07925 0.07925 -0.94277 D27 1.13040 0.00013 0.00000 0.06434 0.06436 1.19476 D28 -3.14068 0.00027 0.00000 0.06239 0.06219 -3.07849 D29 3.10276 0.00088 0.00000 0.08189 0.08185 -3.09858 D30 -1.02800 0.00029 0.00000 0.06698 0.06696 -0.96105 D31 0.98410 0.00043 0.00000 0.06503 0.06479 1.04889 D32 1.09655 0.00066 0.00000 0.07893 0.07894 1.17549 D33 -3.03421 0.00007 0.00000 0.06403 0.06405 -2.97016 D34 -1.02211 0.00021 0.00000 0.06207 0.06188 -0.96023 D35 0.12418 0.00035 0.00000 -0.07852 -0.07877 0.04542 D36 -1.70980 0.00031 0.00000 -0.05360 -0.05355 -1.76335 D37 1.86654 0.00078 0.00000 -0.03954 -0.03976 1.82678 D38 -1.65993 -0.00066 0.00000 -0.09034 -0.09040 -1.75034 D39 2.78927 -0.00069 0.00000 -0.06542 -0.06519 2.72409 D40 0.08242 -0.00023 0.00000 -0.05135 -0.05139 0.03103 D41 1.90823 0.00002 0.00000 -0.06924 -0.06955 1.83868 D42 0.07425 -0.00002 0.00000 -0.04432 -0.04434 0.02991 D43 -2.63260 0.00045 0.00000 -0.03025 -0.03055 -2.66314 Item Value Threshold Converged? Maximum Force 0.006687 0.000450 NO RMS Force 0.001076 0.000300 NO Maximum Displacement 0.148378 0.001800 NO RMS Displacement 0.040465 0.001200 NO Predicted change in Energy=-4.878041D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.169470 -1.313922 -1.518644 2 6 0 1.075801 -0.719140 -1.462464 3 1 0 -0.415031 -1.994736 -2.345481 4 1 0 -1.040679 -0.866194 -1.016609 5 1 0 1.810455 -0.921644 -2.258153 6 6 0 1.504563 -0.037127 -0.320574 7 6 0 0.698732 0.057564 0.798327 8 1 0 2.558838 0.277307 -0.262396 9 1 0 1.110074 0.437726 1.743558 10 1 0 -0.395239 0.138505 0.705759 11 6 0 0.009235 -2.664559 0.108564 12 6 0 0.475444 -2.002631 1.229454 13 1 0 -1.057521 -2.920650 0.026209 14 1 0 0.690562 -3.295598 -0.480451 15 1 0 1.534897 -2.086998 1.512762 16 1 0 -0.210809 -1.756326 2.053519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381166 0.000000 3 H 1.098848 2.151613 0.000000 4 H 1.100684 2.167925 1.852280 0.000000 5 H 2.149619 1.101747 2.472234 3.110221 0.000000 6 C 2.422388 1.397459 3.408419 2.765877 2.151779 7 C 2.828975 2.420046 3.916111 2.678222 3.396593 8 H 3.399092 2.152317 4.283143 3.851357 2.445528 9 H 3.917583 3.408531 4.996303 3.734229 4.283936 10 H 2.666173 2.756937 3.723059 2.095844 3.843667 11 C 2.122254 2.718519 2.578953 2.366950 3.447245 12 C 2.905559 3.042071 3.684178 2.938523 3.887698 13 H 2.399329 3.407910 2.625837 2.304027 4.176078 14 H 2.396777 2.784043 2.528421 3.030952 3.170181 15 H 3.562574 3.306625 4.323975 3.810731 3.956486 16 H 3.599691 3.885004 4.410186 3.302531 4.834534 6 7 8 9 10 6 C 0.000000 7 C 1.382124 0.000000 8 H 1.101702 2.152536 0.000000 9 H 2.154471 1.098721 2.479616 0.000000 10 H 2.166438 1.100860 3.111777 1.852709 0.000000 11 C 3.053451 2.891562 3.910583 3.675489 2.894375 12 C 2.706451 2.116632 3.429907 2.573402 2.369980 13 H 3.872885 3.542647 4.836142 4.350453 3.202941 14 H 3.362409 3.588737 4.037778 4.365766 3.791981 15 H 2.750274 2.410131 3.128830 2.570597 3.054430 16 H 3.396242 2.385995 4.143678 2.579666 2.332564 11 12 13 14 15 11 C 0.000000 12 C 1.382712 0.000000 13 H 1.100151 2.154191 0.000000 14 H 1.099708 2.154488 1.858248 0.000000 15 H 2.152439 1.099919 3.102490 2.479217 0.000000 16 H 2.157812 1.100314 2.486475 3.098844 1.857216 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.403660 -1.415502 -0.502381 2 6 0 1.263114 -0.681679 0.291636 3 1 0 0.303594 -2.498644 -0.346640 4 1 0 0.109936 -1.065187 -1.503636 5 1 0 1.854510 -1.192809 1.068066 6 6 0 1.248239 0.715657 0.280443 7 6 0 0.363890 1.413135 -0.520630 8 1 0 1.833159 1.252510 1.044252 9 1 0 0.239447 2.497051 -0.390912 10 1 0 0.069687 1.030261 -1.509946 11 6 0 -1.454729 -0.704022 0.235282 12 6 0 -1.457923 0.678311 0.267509 13 1 0 -1.988061 -1.235743 -0.566692 14 1 0 -1.313138 -1.275351 1.164202 15 1 0 -1.290368 1.203145 1.219505 16 1 0 -2.016273 1.249368 -0.489348 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3776496 3.8565253 2.4529934 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1935470174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\TS_OPT_HESSIAN\opt hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.000169 -0.000196 -0.008204 Ang= -0.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111694500568 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000702499 -0.000227612 0.000263057 2 6 0.000616301 0.000179315 -0.000138719 3 1 -0.000117430 -0.000051020 -0.000025641 4 1 0.000033593 0.000085872 0.000062391 5 1 0.000217702 0.000068549 -0.000088168 6 6 -0.000188158 -0.000223253 0.000137814 7 6 -0.000026868 -0.000071043 -0.000098515 8 1 0.000015233 0.000006626 0.000031533 9 1 0.000142253 0.000058293 -0.000034497 10 1 -0.000048419 -0.000014551 0.000198458 11 6 -0.000082890 -0.000406912 -0.000078740 12 6 0.000381993 0.000222263 0.000214292 13 1 0.000018294 -0.000094665 -0.000037747 14 1 0.000023599 0.000232619 -0.000159288 15 1 -0.000060177 0.000050610 0.000164967 16 1 -0.000222527 0.000184910 -0.000411197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702499 RMS 0.000210141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000732735 RMS 0.000122800 Search for a saddle point. Step number 41 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 27 28 30 32 33 35 36 37 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.10187 0.00109 0.01066 0.01251 0.01400 Eigenvalues --- 0.01596 0.01913 0.02113 0.02502 0.02769 Eigenvalues --- 0.02830 0.03016 0.03351 0.03874 0.04269 Eigenvalues --- 0.04489 0.04849 0.05254 0.05379 0.05881 Eigenvalues --- 0.06095 0.06785 0.07855 0.08432 0.08665 Eigenvalues --- 0.10191 0.12410 0.14403 0.37236 0.37366 Eigenvalues --- 0.38100 0.38488 0.38666 0.39271 0.39856 Eigenvalues --- 0.40116 0.40462 0.41977 0.47172 0.50185 Eigenvalues --- 0.51008 0.65374 Eigenvectors required to have negative eigenvalues: R11 R4 D43 D39 R1 1 -0.61341 -0.55466 0.18017 -0.16739 0.16102 D24 D21 D4 R7 D3 1 -0.15681 -0.14695 0.14675 0.14076 0.13882 RFO step: Lambda0=6.708285358D-07 Lambda=-1.36389798D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03333028 RMS(Int)= 0.00062099 Iteration 2 RMS(Cart)= 0.00076199 RMS(Int)= 0.00017846 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00017846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61003 0.00073 0.00000 0.00339 0.00346 2.61348 R2 2.07652 0.00008 0.00000 -0.00001 -0.00001 2.07651 R3 2.07999 0.00004 0.00000 0.00012 0.00012 2.08011 R4 4.01048 -0.00012 0.00000 -0.00571 -0.00579 4.00469 R5 2.08200 0.00020 0.00000 0.00053 0.00053 2.08253 R6 2.64082 0.00002 0.00000 -0.00042 -0.00026 2.64055 R7 2.61184 -0.00009 0.00000 -0.00145 -0.00136 2.61048 R8 2.08192 0.00002 0.00000 0.00036 0.00036 2.08227 R9 2.07628 0.00004 0.00000 0.00089 0.00089 2.07717 R10 2.08032 0.00003 0.00000 -0.00029 -0.00029 2.08004 R11 3.99985 -0.00022 0.00000 0.00412 0.00409 4.00394 R12 2.61295 0.00025 0.00000 0.00193 0.00177 2.61472 R13 2.07898 0.00001 0.00000 -0.00001 -0.00001 2.07897 R14 2.07815 -0.00003 0.00000 -0.00073 -0.00073 2.07742 R15 2.07855 -0.00002 0.00000 -0.00116 -0.00116 2.07738 R16 2.07929 -0.00013 0.00000 -0.00039 -0.00039 2.07890 A1 2.09313 0.00004 0.00000 0.00248 0.00259 2.09571 A2 2.11755 -0.00002 0.00000 -0.00342 -0.00346 2.11409 A3 1.73854 -0.00004 0.00000 -0.00821 -0.00862 1.72992 A4 2.00242 0.00000 0.00000 0.00190 0.00187 2.00430 A5 1.77363 -0.00004 0.00000 0.00015 0.00038 1.77401 A6 1.54660 0.00006 0.00000 0.00594 0.00600 1.55260 A7 2.08595 0.00025 0.00000 0.00619 0.00628 2.09223 A8 2.11768 -0.00023 0.00000 -0.00710 -0.00730 2.11039 A9 2.06604 -0.00002 0.00000 0.00016 0.00024 2.06628 A10 2.11303 0.00016 0.00000 0.00405 0.00389 2.11692 A11 2.06695 -0.00004 0.00000 -0.00067 -0.00060 2.06635 A12 2.08936 -0.00010 0.00000 -0.00273 -0.00265 2.08671 A13 2.09657 -0.00006 0.00000 -0.00616 -0.00606 2.09051 A14 2.11338 0.00009 0.00000 0.00629 0.00624 2.11962 A15 1.73120 -0.00009 0.00000 0.00181 0.00153 1.73273 A16 2.00307 -0.00002 0.00000 -0.00053 -0.00054 2.00254 A17 1.77322 0.00008 0.00000 0.00305 0.00323 1.77645 A18 1.55466 0.00000 0.00000 -0.00319 -0.00315 1.55151 A19 1.92333 -0.00015 0.00000 -0.00961 -0.01048 1.91285 A20 1.57989 0.00004 0.00000 -0.00931 -0.00897 1.57093 A21 1.57749 -0.00003 0.00000 0.00968 0.01005 1.58754 A22 2.09330 -0.00001 0.00000 0.00176 0.00178 2.09509 A23 2.09439 0.00010 0.00000 0.00132 0.00135 2.09574 A24 2.01205 -0.00003 0.00000 0.00112 0.00110 2.01315 A25 1.91389 0.00016 0.00000 0.00973 0.00892 1.92281 A26 1.59631 -0.00013 0.00000 -0.01481 -0.01447 1.58184 A27 1.57126 -0.00011 0.00000 -0.00037 0.00000 1.57126 A28 2.09076 0.00012 0.00000 0.00704 0.00708 2.09784 A29 2.09901 -0.00016 0.00000 -0.01039 -0.01027 2.08874 A30 2.00977 0.00007 0.00000 0.00573 0.00566 2.01543 D1 0.01543 0.00000 0.00000 -0.01383 -0.01379 0.00165 D2 -2.94741 -0.00001 0.00000 -0.00896 -0.00883 -2.95624 D3 -2.71202 -0.00002 0.00000 -0.01699 -0.01707 -2.72909 D4 0.60832 -0.00003 0.00000 -0.01212 -0.01211 0.59621 D5 1.92596 -0.00006 0.00000 -0.01820 -0.01812 1.90784 D6 -1.03689 -0.00008 0.00000 -0.01334 -0.01316 -1.05005 D7 0.86420 0.00008 0.00000 0.06389 0.06372 0.92792 D8 2.99965 0.00005 0.00000 0.05937 0.05935 3.05900 D9 -1.27138 0.00002 0.00000 0.06051 0.06042 -1.21096 D10 3.01906 0.00009 0.00000 0.06366 0.06356 3.08262 D11 -1.12867 0.00006 0.00000 0.05914 0.05919 -1.06948 D12 0.88348 0.00003 0.00000 0.06028 0.06026 0.94374 D13 -1.25740 0.00009 0.00000 0.06690 0.06681 -1.19059 D14 0.87805 0.00006 0.00000 0.06237 0.06244 0.94049 D15 2.89020 0.00003 0.00000 0.06351 0.06351 2.95371 D16 0.00827 -0.00004 0.00000 -0.01147 -0.01147 -0.00320 D17 2.97131 0.00001 0.00000 -0.00758 -0.00765 2.96366 D18 -2.95655 -0.00009 0.00000 -0.00727 -0.00720 -2.96376 D19 0.00649 -0.00003 0.00000 -0.00338 -0.00338 0.00311 D20 2.95278 0.00006 0.00000 0.00022 0.00012 2.95290 D21 -0.60296 0.00008 0.00000 -0.00106 -0.00107 -0.60403 D22 1.04638 0.00004 0.00000 -0.00240 -0.00256 1.04383 D23 -0.00799 -0.00001 0.00000 -0.00394 -0.00397 -0.01196 D24 2.71945 0.00002 0.00000 -0.00522 -0.00516 2.71429 D25 -1.91439 -0.00002 0.00000 -0.00656 -0.00665 -1.92104 D26 -0.94277 -0.00008 0.00000 0.05410 0.05423 -0.88854 D27 1.19476 0.00004 0.00000 0.05779 0.05785 1.25261 D28 -3.07849 0.00010 0.00000 0.06332 0.06338 -3.01511 D29 -3.09858 -0.00002 0.00000 0.05906 0.05913 -3.03945 D30 -0.96105 0.00010 0.00000 0.06275 0.06274 -0.89830 D31 1.04889 0.00017 0.00000 0.06829 0.06827 1.11716 D32 1.17549 0.00000 0.00000 0.06006 0.06013 1.23562 D33 -2.97016 0.00012 0.00000 0.06375 0.06374 -2.90642 D34 -0.96023 0.00019 0.00000 0.06928 0.06927 -0.89096 D35 0.04542 -0.00003 0.00000 -0.06734 -0.06731 -0.02190 D36 -1.76335 -0.00004 0.00000 -0.05884 -0.05872 -1.82207 D37 1.82678 -0.00013 0.00000 -0.06635 -0.06644 1.76034 D38 -1.75034 0.00003 0.00000 -0.05001 -0.04990 -1.80023 D39 2.72409 0.00002 0.00000 -0.04151 -0.04131 2.68277 D40 0.03103 -0.00007 0.00000 -0.04902 -0.04902 -0.01799 D41 1.83868 -0.00011 0.00000 -0.06095 -0.06105 1.77763 D42 0.02991 -0.00013 0.00000 -0.05245 -0.05246 -0.02255 D43 -2.66314 -0.00022 0.00000 -0.05996 -0.06018 -2.72332 Item Value Threshold Converged? Maximum Force 0.000733 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.120736 0.001800 NO RMS Displacement 0.033344 0.001200 NO Predicted change in Energy=-7.528366D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.184814 -1.308902 -1.505961 2 6 0 1.066969 -0.722185 -1.467502 3 1 0 -0.453150 -1.980188 -2.333502 4 1 0 -1.040441 -0.859227 -0.979336 5 1 0 1.794506 -0.927893 -2.269275 6 6 0 1.508905 -0.047598 -0.326394 7 6 0 0.712520 0.059558 0.797247 8 1 0 2.567049 0.255237 -0.273611 9 1 0 1.141971 0.434678 1.736968 10 1 0 -0.380940 0.158298 0.718787 11 6 0 0.035291 -2.675235 0.098924 12 6 0 0.454457 -1.998339 1.230557 13 1 0 -1.019222 -2.970225 -0.007405 14 1 0 0.751886 -3.272046 -0.483157 15 1 0 1.499566 -2.071807 1.563450 16 1 0 -0.274699 -1.742549 2.013590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382995 0.000000 3 H 1.098842 2.154829 0.000000 4 H 1.100745 2.167548 1.853438 0.000000 5 H 2.155348 1.102028 2.482621 3.115379 0.000000 6 C 2.418874 1.397320 3.407792 2.753950 2.152040 7 C 2.825360 2.421951 3.914197 2.659565 3.398428 8 H 3.396758 2.151969 4.285076 3.841102 2.445260 9 H 3.913696 3.407725 4.994468 3.716910 4.281633 10 H 2.672198 2.766144 3.727573 2.086604 3.852388 11 C 2.119190 2.707851 2.576502 2.370176 3.428762 12 C 2.893531 3.046845 3.677853 2.901021 3.897488 13 H 2.387865 3.396728 2.590626 2.324094 4.147800 14 H 2.403636 2.751364 2.558278 3.046363 3.126072 15 H 3.583356 3.345936 4.359785 3.793118 4.010649 16 H 3.547304 3.867715 4.357239 3.213133 4.825786 6 7 8 9 10 6 C 0.000000 7 C 1.381406 0.000000 8 H 1.101891 2.150419 0.000000 9 H 2.150510 1.099190 2.470925 0.000000 10 H 2.169403 1.100709 3.112055 1.852657 0.000000 11 C 3.042518 2.902652 3.890533 3.685036 2.930254 12 C 2.709493 2.118795 3.435720 2.578507 2.368729 13 H 3.877490 3.581337 4.830715 4.393968 3.274509 14 H 3.315829 3.569393 3.972462 4.338309 3.807259 15 H 2.769300 2.397754 3.151102 2.537804 3.036960 16 H 3.395531 2.387819 4.159083 2.612239 2.302395 11 12 13 14 15 11 C 0.000000 12 C 1.383648 0.000000 13 H 1.100146 2.156117 0.000000 14 H 1.099322 2.155832 1.858564 0.000000 15 H 2.157096 1.099303 3.101456 2.487609 0.000000 16 H 2.152195 1.100108 2.479097 3.102738 1.859853 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.366237 -1.413781 -0.519773 2 6 0 1.246458 -0.714556 0.285815 3 1 0 0.242581 -2.497800 -0.389136 4 1 0 0.074049 -1.031047 -1.509612 5 1 0 1.824937 -1.246835 1.058153 6 6 0 1.260277 0.682689 0.290447 7 6 0 0.401177 1.411342 -0.509109 8 1 0 1.851430 1.198273 1.064317 9 1 0 0.305174 2.496194 -0.360451 10 1 0 0.105302 1.055322 -1.507743 11 6 0 -1.461032 -0.677660 0.261369 12 6 0 -1.448743 0.705842 0.245450 13 1 0 -2.014713 -1.232415 -0.510645 14 1 0 -1.297612 -1.219265 1.203955 15 1 0 -1.296854 1.268206 1.177729 16 1 0 -1.980537 1.246106 -0.551763 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764774 3.8619168 2.4585563 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2285358805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\TS_OPT_HESSIAN\opt hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.001219 0.000146 0.010647 Ang= -1.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111685311013 A.U. after 14 cycles NFock= 13 Conv=0.17D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001305529 0.000302028 -0.000418115 2 6 -0.001168767 -0.000779634 0.000173854 3 1 0.000068222 0.000050224 0.000063183 4 1 -0.000140249 -0.000059959 -0.000238507 5 1 -0.000484400 0.000103301 -0.000011278 6 6 0.000538302 0.000500103 -0.000400954 7 6 0.000148308 0.000339725 0.000418156 8 1 0.000074945 -0.000049715 -0.000038767 9 1 -0.000249055 -0.000121586 0.000088477 10 1 0.000085041 0.000016073 -0.000128453 11 6 0.000416215 0.001043697 0.000403393 12 6 -0.000901110 -0.000599347 -0.000658056 13 1 0.000017874 0.000009854 0.000047742 14 1 0.000052533 -0.000379080 0.000214694 15 1 0.000036184 -0.000066657 -0.000088081 16 1 0.000200430 -0.000309027 0.000572710 ------------------------------------------------------------------- Cartesian Forces: Max 0.001305529 RMS 0.000436471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001283044 RMS 0.000239180 Search for a saddle point. Step number 42 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 33 34 35 36 37 39 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.10253 0.00151 0.01067 0.01090 0.01308 Eigenvalues --- 0.01687 0.01914 0.02114 0.02478 0.02798 Eigenvalues --- 0.02829 0.02991 0.03470 0.03993 0.04252 Eigenvalues --- 0.04476 0.04937 0.05256 0.05384 0.05918 Eigenvalues --- 0.06049 0.06710 0.07896 0.08437 0.08699 Eigenvalues --- 0.10215 0.12339 0.14440 0.37238 0.37370 Eigenvalues --- 0.38114 0.38489 0.38664 0.39270 0.39869 Eigenvalues --- 0.40124 0.40464 0.41977 0.47235 0.50192 Eigenvalues --- 0.51088 0.65325 Eigenvectors required to have negative eigenvalues: R11 R4 D43 D39 R1 1 0.61737 0.55270 -0.17734 0.16572 -0.16239 D24 D4 R7 D21 D3 1 0.15199 -0.14195 -0.14185 0.14149 -0.13459 RFO step: Lambda0=2.066286631D-06 Lambda=-6.54396852D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01005955 RMS(Int)= 0.00006344 Iteration 2 RMS(Cart)= 0.00007384 RMS(Int)= 0.00001374 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61348 -0.00128 0.00000 -0.00253 -0.00252 2.61096 R2 2.07651 -0.00009 0.00000 0.00012 0.00012 2.07663 R3 2.08011 -0.00003 0.00000 0.00014 0.00014 2.08025 R4 4.00469 0.00017 0.00000 -0.00012 -0.00013 4.00456 R5 2.08253 -0.00033 0.00000 -0.00042 -0.00042 2.08211 R6 2.64055 0.00037 0.00000 0.00047 0.00049 2.64104 R7 2.61048 0.00056 0.00000 0.00122 0.00123 2.61170 R8 2.08227 0.00006 0.00000 -0.00009 -0.00009 2.08218 R9 2.07717 -0.00006 0.00000 -0.00062 -0.00062 2.07655 R10 2.08004 -0.00007 0.00000 0.00004 0.00004 2.08008 R11 4.00394 0.00045 0.00000 0.00175 0.00175 4.00569 R12 2.61472 -0.00072 0.00000 -0.00149 -0.00151 2.61321 R13 2.07897 -0.00002 0.00000 0.00012 0.00012 2.07910 R14 2.07742 0.00013 0.00000 0.00069 0.00069 2.07811 R15 2.07738 0.00001 0.00000 0.00068 0.00068 2.07806 R16 2.07890 0.00020 0.00000 0.00020 0.00020 2.07910 A1 2.09571 -0.00005 0.00000 -0.00149 -0.00147 2.09424 A2 2.11409 0.00010 0.00000 0.00208 0.00207 2.11616 A3 1.72992 -0.00004 0.00000 0.00290 0.00286 1.73278 A4 2.00430 -0.00007 0.00000 -0.00175 -0.00175 2.00255 A5 1.77401 0.00016 0.00000 0.00045 0.00046 1.77448 A6 1.55260 -0.00005 0.00000 -0.00040 -0.00039 1.55222 A7 2.09223 -0.00053 0.00000 -0.00436 -0.00435 2.08788 A8 2.11039 0.00052 0.00000 0.00512 0.00509 2.11548 A9 2.06628 0.00002 0.00000 0.00005 0.00006 2.06634 A10 2.11692 -0.00035 0.00000 -0.00233 -0.00235 2.11457 A11 2.06635 0.00009 0.00000 0.00006 0.00007 2.06642 A12 2.08671 0.00023 0.00000 0.00175 0.00176 2.08847 A13 2.09051 0.00021 0.00000 0.00453 0.00455 2.09505 A14 2.11962 -0.00016 0.00000 -0.00391 -0.00392 2.11570 A15 1.73273 0.00003 0.00000 0.00173 0.00172 1.73445 A16 2.00254 -0.00004 0.00000 0.00016 0.00016 2.00270 A17 1.77645 -0.00007 0.00000 -0.00339 -0.00339 1.77306 A18 1.55151 -0.00003 0.00000 -0.00106 -0.00105 1.55045 A19 1.91285 0.00041 0.00000 0.00590 0.00584 1.91869 A20 1.57093 -0.00013 0.00000 0.00162 0.00165 1.57258 A21 1.58754 0.00001 0.00000 -0.00005 -0.00002 1.58751 A22 2.09509 -0.00001 0.00000 -0.00047 -0.00047 2.09461 A23 2.09574 -0.00015 0.00000 -0.00168 -0.00169 2.09405 A24 2.01315 0.00003 0.00000 -0.00113 -0.00114 2.01201 A25 1.92281 -0.00017 0.00000 -0.00379 -0.00384 1.91897 A26 1.58184 0.00012 0.00000 0.00246 0.00248 1.58432 A27 1.57126 0.00020 0.00000 0.00482 0.00483 1.57609 A28 2.09784 -0.00018 0.00000 -0.00372 -0.00373 2.09411 A29 2.08874 0.00023 0.00000 0.00598 0.00600 2.09474 A30 2.01543 -0.00011 0.00000 -0.00389 -0.00390 2.01153 D1 0.00165 0.00009 0.00000 0.00907 0.00908 0.01073 D2 -2.95624 0.00007 0.00000 0.00392 0.00393 -2.95230 D3 -2.72909 0.00017 0.00000 0.01275 0.01275 -2.71634 D4 0.59621 0.00015 0.00000 0.00760 0.00760 0.60382 D5 1.90784 0.00024 0.00000 0.01100 0.01100 1.91884 D6 -1.05005 0.00022 0.00000 0.00585 0.00586 -1.04419 D7 0.92792 -0.00003 0.00000 -0.01855 -0.01857 0.90935 D8 3.05900 0.00000 0.00000 -0.01705 -0.01706 3.04195 D9 -1.21096 0.00003 0.00000 -0.01816 -0.01817 -1.22913 D10 3.08262 -0.00005 0.00000 -0.01897 -0.01898 3.06363 D11 -1.06948 -0.00002 0.00000 -0.01748 -0.01747 -1.08696 D12 0.94374 0.00001 0.00000 -0.01858 -0.01858 0.92515 D13 -1.19059 -0.00011 0.00000 -0.02082 -0.02083 -1.21142 D14 0.94049 -0.00009 0.00000 -0.01932 -0.01932 0.92118 D15 2.95371 -0.00006 0.00000 -0.02042 -0.02043 2.93329 D16 -0.00320 0.00005 0.00000 0.00316 0.00316 -0.00004 D17 2.96366 -0.00008 0.00000 -0.00001 -0.00001 2.96366 D18 -2.96376 0.00009 0.00000 -0.00145 -0.00146 -2.96521 D19 0.00311 -0.00004 0.00000 -0.00462 -0.00462 -0.00152 D20 2.95290 -0.00016 0.00000 -0.00276 -0.00276 2.95015 D21 -0.60403 -0.00012 0.00000 -0.00049 -0.00049 -0.60452 D22 1.04383 -0.00017 0.00000 -0.00149 -0.00150 1.04233 D23 -0.01196 -0.00001 0.00000 0.00062 0.00062 -0.01134 D24 2.71429 0.00003 0.00000 0.00289 0.00289 2.71718 D25 -1.92104 -0.00003 0.00000 0.00189 0.00189 -1.91915 D26 -0.88854 0.00028 0.00000 -0.01194 -0.01192 -0.90045 D27 1.25261 0.00009 0.00000 -0.01586 -0.01585 1.23676 D28 -3.01511 -0.00002 0.00000 -0.01967 -0.01966 -3.03477 D29 -3.03945 0.00006 0.00000 -0.01629 -0.01628 -3.05573 D30 -0.89830 -0.00013 0.00000 -0.02022 -0.02022 -0.91852 D31 1.11716 -0.00024 0.00000 -0.02403 -0.02402 1.09314 D32 1.23562 0.00011 0.00000 -0.01597 -0.01596 1.21965 D33 -2.90642 -0.00008 0.00000 -0.01989 -0.01990 -2.92632 D34 -0.89096 -0.00019 0.00000 -0.02371 -0.02370 -0.91466 D35 -0.02190 -0.00007 0.00000 0.01661 0.01662 -0.00527 D36 -1.82207 -0.00001 0.00000 0.01800 0.01801 -1.80406 D37 1.76034 0.00018 0.00000 0.02313 0.02313 1.78347 D38 -1.80023 -0.00017 0.00000 0.01088 0.01089 -1.78934 D39 2.68277 -0.00010 0.00000 0.01226 0.01228 2.69505 D40 -0.01799 0.00009 0.00000 0.01739 0.01739 -0.00060 D41 1.77763 0.00014 0.00000 0.01970 0.01970 1.79732 D42 -0.02255 0.00021 0.00000 0.02109 0.02108 -0.00147 D43 -2.72332 0.00040 0.00000 0.02622 0.02620 -2.69712 Item Value Threshold Converged? Maximum Force 0.001283 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.033215 0.001800 NO RMS Displacement 0.010056 0.001200 NO Predicted change in Energy=-3.203221D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.179976 -1.311028 -1.510281 2 6 0 1.068352 -0.720530 -1.465891 3 1 0 -0.439361 -1.985725 -2.337984 4 1 0 -1.042571 -0.862389 -0.994085 5 1 0 1.795267 -0.922445 -2.268885 6 6 0 1.508876 -0.043140 -0.325582 7 6 0 0.710707 0.059757 0.797990 8 1 0 2.566433 0.261582 -0.272914 9 1 0 1.133593 0.433746 1.740753 10 1 0 -0.382853 0.153240 0.714379 11 6 0 0.027510 -2.670529 0.101979 12 6 0 0.458085 -1.999635 1.231927 13 1 0 -1.030388 -2.955213 0.000644 14 1 0 0.735439 -3.279674 -0.478615 15 1 0 1.507861 -2.076654 1.550194 16 1 0 -0.257122 -1.749787 2.029752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381660 0.000000 3 H 1.098904 2.152781 0.000000 4 H 1.100820 2.167653 1.852515 0.000000 5 H 2.151293 1.101805 2.475662 3.111598 0.000000 6 C 2.421420 1.397578 3.408670 2.761873 2.152121 7 C 2.828512 2.421139 3.916757 2.671304 3.398045 8 H 3.398080 2.152205 4.283656 3.848156 2.445510 9 H 3.916493 3.408691 4.996411 3.727598 4.284188 10 H 2.671020 2.760986 3.727638 2.094177 3.847228 11 C 2.119121 2.709993 2.576887 2.369768 3.435368 12 C 2.898449 3.047418 3.681015 2.915549 3.899241 13 H 2.389443 3.398418 2.599692 2.317228 4.155385 14 H 2.403723 2.763107 2.551805 3.044716 3.144014 15 H 3.577916 3.336017 4.349468 3.801644 4.000020 16 H 3.567953 3.877598 4.377898 3.247767 4.834777 6 7 8 9 10 6 C 0.000000 7 C 1.382054 0.000000 8 H 1.101842 2.152042 0.000000 9 H 2.153601 1.098864 2.477403 0.000000 10 H 2.167653 1.100729 3.112036 1.852494 0.000000 11 C 3.046379 2.899250 3.896659 3.680424 2.918407 12 C 2.712539 2.119720 3.438427 2.576152 2.368523 13 H 3.877428 3.571725 4.833190 4.381305 3.254412 14 H 3.331182 3.575211 3.991910 4.344377 3.802461 15 H 2.766535 2.401150 3.148276 2.545290 3.040693 16 H 3.402791 2.393404 4.161771 2.604885 2.316792 11 12 13 14 15 11 C 0.000000 12 C 1.382851 0.000000 13 H 1.100210 2.155166 0.000000 14 H 1.099687 2.154387 1.858255 0.000000 15 H 2.154403 1.099662 3.100916 2.481926 0.000000 16 H 2.155247 1.100213 2.483600 3.101232 1.857952 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.385055 -1.413387 -0.513265 2 6 0 1.255424 -0.697654 0.286214 3 1 0 0.275339 -2.497688 -0.372402 4 1 0 0.090391 -1.045977 -1.508246 5 1 0 1.843885 -1.221884 1.056195 6 6 0 1.254603 0.699923 0.287411 7 6 0 0.382696 1.415124 -0.511550 8 1 0 1.841273 1.223622 1.059172 9 1 0 0.268861 2.498717 -0.368827 10 1 0 0.089583 1.048199 -1.507067 11 6 0 -1.454373 -0.693185 0.253866 12 6 0 -1.457659 0.689657 0.250031 13 1 0 -1.998552 -1.246957 -0.525664 14 1 0 -1.297011 -1.239719 1.195062 15 1 0 -1.304297 1.242187 1.188352 16 1 0 -2.003948 1.236627 -0.532823 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3761568 3.8581429 2.4541496 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1980338360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\TS_OPT_HESSIAN\opt hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000548 -0.000077 -0.006007 Ang= 0.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111655655615 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172237 -0.000027841 -0.000018205 2 6 0.000223015 0.000205441 0.000010074 3 1 -0.000002565 -0.000028748 0.000026022 4 1 0.000023632 -0.000056688 0.000017543 5 1 0.000055570 -0.000007497 -0.000009153 6 6 -0.000172356 -0.000129802 0.000217036 7 6 0.000089970 -0.000059915 -0.000165736 8 1 -0.000036646 0.000025252 -0.000002546 9 1 0.000031208 0.000034179 -0.000043943 10 1 -0.000028622 0.000014093 0.000017233 11 6 -0.000087770 -0.000041501 -0.000010430 12 6 0.000127739 -0.000052859 0.000052564 13 1 -0.000009365 -0.000008545 0.000024351 14 1 -0.000040474 0.000042087 -0.000040726 15 1 0.000016704 0.000007730 0.000009367 16 1 -0.000017804 0.000084614 -0.000083452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223015 RMS 0.000082148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000244733 RMS 0.000047264 Search for a saddle point. Step number 43 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 27 28 30 32 33 34 35 36 37 39 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.10223 0.00035 0.01084 0.01122 0.01235 Eigenvalues --- 0.01745 0.01917 0.02132 0.02493 0.02802 Eigenvalues --- 0.02855 0.03011 0.03476 0.04046 0.04248 Eigenvalues --- 0.04480 0.04889 0.05259 0.05370 0.05932 Eigenvalues --- 0.06067 0.06735 0.07905 0.08437 0.08706 Eigenvalues --- 0.10203 0.12225 0.14518 0.37241 0.37386 Eigenvalues --- 0.38121 0.38495 0.38664 0.39273 0.39881 Eigenvalues --- 0.40128 0.40468 0.41979 0.47299 0.50223 Eigenvalues --- 0.51166 0.65339 Eigenvectors required to have negative eigenvalues: R11 R4 D43 R1 D39 1 0.61449 0.55671 -0.17895 -0.16340 0.16321 D24 D4 D21 D3 R7 1 0.15407 -0.14554 0.14549 -0.14115 -0.14076 RFO step: Lambda0=1.357961098D-09 Lambda=-1.03364298D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01751565 RMS(Int)= 0.00016419 Iteration 2 RMS(Cart)= 0.00020827 RMS(Int)= 0.00006056 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61096 0.00022 0.00000 0.00180 0.00183 2.61278 R2 2.07663 0.00000 0.00000 -0.00031 -0.00031 2.07632 R3 2.08025 -0.00003 0.00000 -0.00044 -0.00044 2.07981 R4 4.00456 -0.00002 0.00000 0.00462 0.00461 4.00917 R5 2.08211 0.00004 0.00000 0.00023 0.00023 2.08234 R6 2.64104 -0.00007 0.00000 -0.00020 -0.00016 2.64088 R7 2.61170 -0.00024 0.00000 -0.00145 -0.00143 2.61027 R8 2.08218 -0.00003 0.00000 -0.00018 -0.00018 2.08200 R9 2.07655 -0.00001 0.00000 0.00010 0.00010 2.07665 R10 2.08008 0.00003 0.00000 0.00040 0.00040 2.08048 R11 4.00569 -0.00003 0.00000 -0.00706 -0.00707 3.99862 R12 2.61321 0.00004 0.00000 0.00077 0.00073 2.61394 R13 2.07910 0.00001 0.00000 -0.00013 -0.00013 2.07896 R14 2.07811 -0.00003 0.00000 -0.00034 -0.00034 2.07776 R15 2.07806 0.00002 0.00000 0.00004 0.00004 2.07810 R16 2.07910 -0.00003 0.00000 -0.00007 -0.00007 2.07903 A1 2.09424 0.00004 0.00000 0.00124 0.00126 2.09549 A2 2.11616 -0.00002 0.00000 0.00014 0.00015 2.11631 A3 1.73278 0.00002 0.00000 0.00527 0.00516 1.73794 A4 2.00255 0.00000 0.00000 -0.00008 -0.00010 2.00245 A5 1.77448 -0.00004 0.00000 -0.00253 -0.00245 1.77203 A6 1.55222 -0.00003 0.00000 -0.00663 -0.00663 1.54558 A7 2.08788 0.00008 0.00000 0.00169 0.00171 2.08958 A8 2.11548 -0.00010 0.00000 -0.00211 -0.00214 2.11335 A9 2.06634 0.00002 0.00000 0.00002 0.00003 2.06636 A10 2.11457 0.00009 0.00000 0.00123 0.00120 2.11577 A11 2.06642 -0.00003 0.00000 0.00004 0.00005 2.06647 A12 2.08847 -0.00006 0.00000 -0.00073 -0.00071 2.08776 A13 2.09505 -0.00005 0.00000 -0.00224 -0.00222 2.09284 A14 2.11570 0.00003 0.00000 0.00155 0.00156 2.11726 A15 1.73445 0.00001 0.00000 -0.00558 -0.00571 1.72874 A16 2.00270 0.00001 0.00000 -0.00042 -0.00044 2.00225 A17 1.77306 0.00003 0.00000 0.00431 0.00439 1.77745 A18 1.55045 0.00000 0.00000 0.00481 0.00482 1.55527 A19 1.91869 -0.00005 0.00000 0.00115 0.00087 1.91955 A20 1.57258 0.00003 0.00000 0.00824 0.00835 1.58092 A21 1.58751 -0.00001 0.00000 -0.01061 -0.01049 1.57702 A22 2.09461 0.00001 0.00000 -0.00070 -0.00069 2.09392 A23 2.09405 0.00001 0.00000 0.00129 0.00130 2.09535 A24 2.01201 -0.00001 0.00000 -0.00012 -0.00011 2.01191 A25 1.91897 0.00001 0.00000 -0.00151 -0.00181 1.91716 A26 1.58432 -0.00001 0.00000 0.01045 0.01057 1.59489 A27 1.57609 -0.00005 0.00000 -0.01070 -0.01059 1.56550 A28 2.09411 0.00002 0.00000 -0.00057 -0.00056 2.09355 A29 2.09474 -0.00002 0.00000 0.00004 0.00003 2.09477 A30 2.01153 0.00001 0.00000 0.00141 0.00143 2.01296 D1 0.01073 0.00001 0.00000 0.00254 0.00255 0.01328 D2 -2.95230 0.00002 0.00000 0.00512 0.00517 -2.94713 D3 -2.71634 -0.00004 0.00000 -0.00111 -0.00113 -2.71747 D4 0.60382 -0.00003 0.00000 0.00147 0.00149 0.60530 D5 1.91884 -0.00001 0.00000 0.00346 0.00351 1.92235 D6 -1.04419 0.00000 0.00000 0.00604 0.00613 -1.03805 D7 0.90935 -0.00004 0.00000 -0.03357 -0.03358 0.87578 D8 3.04195 -0.00004 0.00000 -0.03052 -0.03051 3.01143 D9 -1.22913 -0.00004 0.00000 -0.03059 -0.03061 -1.25974 D10 3.06363 -0.00001 0.00000 -0.03120 -0.03121 3.03242 D11 -1.08696 0.00000 0.00000 -0.02816 -0.02815 -1.11510 D12 0.92515 -0.00001 0.00000 -0.02823 -0.02825 0.89691 D13 -1.21142 -0.00002 0.00000 -0.03293 -0.03292 -1.24434 D14 0.92118 -0.00001 0.00000 -0.02989 -0.02986 0.89132 D15 2.93329 -0.00002 0.00000 -0.02995 -0.02996 2.90333 D16 -0.00004 -0.00002 0.00000 0.00176 0.00176 0.00172 D17 2.96366 0.00001 0.00000 0.00519 0.00515 2.96881 D18 -2.96521 -0.00002 0.00000 0.00414 0.00418 -2.96104 D19 -0.00152 0.00002 0.00000 0.00757 0.00757 0.00605 D20 2.95015 0.00004 0.00000 0.00818 0.00813 2.95827 D21 -0.60452 0.00001 0.00000 0.00495 0.00493 -0.59959 D22 1.04233 0.00002 0.00000 0.00753 0.00744 1.04977 D23 -0.01134 0.00001 0.00000 0.00463 0.00462 -0.00672 D24 2.71718 -0.00003 0.00000 0.00139 0.00142 2.71860 D25 -1.91915 -0.00002 0.00000 0.00398 0.00393 -1.91523 D26 -0.90045 -0.00005 0.00000 -0.03509 -0.03508 -0.93553 D27 1.23676 -0.00002 0.00000 -0.03151 -0.03148 1.20528 D28 -3.03477 -0.00001 0.00000 -0.03015 -0.03017 -3.06494 D29 -3.05573 -0.00001 0.00000 -0.03214 -0.03213 -3.08786 D30 -0.91852 0.00002 0.00000 -0.02856 -0.02853 -0.94705 D31 1.09314 0.00003 0.00000 -0.02720 -0.02722 1.06591 D32 1.21965 -0.00002 0.00000 -0.03307 -0.03307 1.18658 D33 -2.92632 0.00001 0.00000 -0.02949 -0.02948 -2.95580 D34 -0.91466 0.00002 0.00000 -0.02813 -0.02817 -0.94283 D35 -0.00527 0.00003 0.00000 0.04023 0.04022 0.03495 D36 -1.80406 0.00002 0.00000 0.02836 0.02840 -1.77567 D37 1.78347 -0.00003 0.00000 0.02577 0.02573 1.80920 D38 -1.78934 0.00002 0.00000 0.02945 0.02948 -1.75986 D39 2.69505 0.00001 0.00000 0.01759 0.01766 2.71271 D40 -0.00060 -0.00004 0.00000 0.01499 0.01499 0.01439 D41 1.79732 -0.00001 0.00000 0.02828 0.02824 1.82557 D42 -0.00147 -0.00002 0.00000 0.01641 0.01641 0.01495 D43 -2.69712 -0.00007 0.00000 0.01382 0.01375 -2.68337 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.064760 0.001800 NO RMS Displacement 0.017518 0.001200 NO Predicted change in Energy=-5.320528D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.172252 -1.313079 -1.515894 2 6 0 1.075402 -0.719502 -1.464137 3 1 0 -0.424706 -1.992521 -2.341639 4 1 0 -1.039116 -0.865576 -1.006403 5 1 0 1.809782 -0.921012 -2.260577 6 6 0 1.504969 -0.041439 -0.320156 7 6 0 0.700137 0.057660 0.798058 8 1 0 2.559939 0.270653 -0.261140 9 1 0 1.116158 0.440267 1.740479 10 1 0 -0.393985 0.142390 0.709786 11 6 0 0.013838 -2.667817 0.106167 12 6 0 0.472914 -2.001651 1.228135 13 1 0 -1.050525 -2.932891 0.021458 14 1 0 0.701170 -3.290811 -0.484057 15 1 0 1.529478 -2.084146 1.521691 16 1 0 -0.223350 -1.748949 2.041611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382625 0.000000 3 H 1.098740 2.154278 0.000000 4 H 1.100588 2.168420 1.852123 0.000000 5 H 2.153306 1.101925 2.479444 3.113238 0.000000 6 C 2.420729 1.397494 3.408337 2.760888 2.152161 7 C 2.827430 2.421224 3.914871 2.670851 3.397699 8 H 3.398159 2.152082 4.284687 3.847029 2.445516 9 H 3.916400 3.408268 4.995639 3.727706 4.282832 10 H 2.668559 2.761865 3.724243 2.092246 3.848438 11 C 2.121562 2.718217 2.576839 2.365289 3.446480 12 C 2.901735 3.042240 3.680909 2.927466 3.889230 13 H 2.399710 3.409641 2.619193 2.308770 4.175728 14 H 2.395616 2.777092 2.530566 3.030380 3.162435 15 H 3.566140 3.314153 4.330422 3.804451 3.966990 16 H 3.584471 3.877729 4.394628 3.276615 4.829899 6 7 8 9 10 6 C 0.000000 7 C 1.381295 0.000000 8 H 1.101747 2.150844 0.000000 9 H 2.151611 1.098918 2.473813 0.000000 10 H 2.168087 1.100943 3.112044 1.852456 0.000000 11 C 3.050096 2.894468 3.905400 3.680526 2.903091 12 C 2.702734 2.115977 3.425927 2.576669 2.370044 13 H 3.873983 3.551242 4.835081 4.362081 3.219036 14 H 3.351325 3.585537 4.023524 4.363682 3.796248 15 H 2.750574 2.408067 3.128165 2.567365 3.052272 16 H 3.388306 2.379724 4.138617 2.584111 2.319491 11 12 13 14 15 11 C 0.000000 12 C 1.383235 0.000000 13 H 1.100140 2.155028 0.000000 14 H 1.099505 2.155374 1.857979 0.000000 15 H 2.154425 1.099685 3.102819 2.482974 0.000000 16 H 2.155578 1.100175 2.483336 3.100173 1.858784 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.386956 -1.417147 -0.506438 2 6 0 1.256666 -0.696299 0.290830 3 1 0 0.273218 -2.499852 -0.357969 4 1 0 0.094156 -1.055904 -1.503968 5 1 0 1.843653 -1.214260 1.066330 6 6 0 1.252800 0.701167 0.282859 7 6 0 0.379873 1.410246 -0.519126 8 1 0 1.841423 1.231191 1.048656 9 1 0 0.272048 2.495710 -0.385850 10 1 0 0.081889 1.036295 -1.510812 11 6 0 -1.461073 -0.690292 0.240217 12 6 0 -1.449860 0.692680 0.264796 13 1 0 -2.004259 -1.221467 -0.555465 14 1 0 -1.316761 -1.258755 1.170236 15 1 0 -1.282405 1.223610 1.213152 16 1 0 -1.995132 1.261300 -0.503145 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3769853 3.8598172 2.4556419 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2114771656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\TS_OPT_HESSIAN\opt hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000261 -0.000137 0.000636 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111677872830 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000690748 0.000150669 0.000160804 2 6 -0.000820379 -0.000691019 0.000216498 3 1 0.000055458 0.000076039 -0.000130417 4 1 -0.000060457 0.000201446 -0.000068516 5 1 -0.000201364 0.000036916 0.000014395 6 6 0.000388638 0.000297301 -0.000990782 7 6 -0.000239140 0.000187332 0.000520726 8 1 0.000119210 -0.000026754 -0.000015791 9 1 -0.000037971 -0.000141323 0.000148197 10 1 0.000104621 -0.000004114 -0.000000884 11 6 0.000400536 0.000168382 0.000100400 12 6 -0.000393708 -0.000026447 -0.000189737 13 1 0.000031804 0.000052787 -0.000048411 14 1 0.000108694 -0.000075107 0.000047961 15 1 -0.000082543 0.000014845 0.000086934 16 1 -0.000064146 -0.000220954 0.000148624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000990782 RMS 0.000288679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000923760 RMS 0.000170578 Search for a saddle point. Step number 44 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 27 28 30 32 33 35 36 37 39 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.10261 0.00145 0.01044 0.01083 0.01252 Eigenvalues --- 0.01783 0.01929 0.02195 0.02477 0.02818 Eigenvalues --- 0.02863 0.03094 0.03439 0.04221 0.04263 Eigenvalues --- 0.04479 0.04870 0.05266 0.05365 0.06008 Eigenvalues --- 0.06067 0.06766 0.07944 0.08421 0.08715 Eigenvalues --- 0.10245 0.12384 0.14585 0.37246 0.37401 Eigenvalues --- 0.38130 0.38496 0.38664 0.39281 0.39876 Eigenvalues --- 0.40151 0.40466 0.41980 0.47339 0.50348 Eigenvalues --- 0.51312 0.65353 Eigenvectors required to have negative eigenvalues: R11 R4 D43 R1 D39 1 0.61154 0.55777 -0.18202 -0.16280 0.16136 D24 D21 D4 D3 R7 1 0.15397 0.14808 -0.14669 -0.14551 -0.14048 RFO step: Lambda0=6.710878706D-08 Lambda=-4.58563521D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01522946 RMS(Int)= 0.00012395 Iteration 2 RMS(Cart)= 0.00015679 RMS(Int)= 0.00004520 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61278 -0.00092 0.00000 -0.00139 -0.00138 2.61141 R2 2.07632 0.00004 0.00000 0.00027 0.00027 2.07659 R3 2.07981 0.00010 0.00000 0.00030 0.00030 2.08011 R4 4.00917 0.00002 0.00000 -0.00419 -0.00420 4.00497 R5 2.08234 -0.00015 0.00000 -0.00015 -0.00015 2.08219 R6 2.64088 -0.00002 0.00000 -0.00008 -0.00005 2.64083 R7 2.61027 0.00080 0.00000 0.00096 0.00098 2.61125 R8 2.08200 0.00011 0.00000 0.00018 0.00018 2.08218 R9 2.07665 0.00006 0.00000 -0.00005 -0.00005 2.07660 R10 2.08048 -0.00010 0.00000 -0.00032 -0.00032 2.08016 R11 3.99862 0.00015 0.00000 0.00602 0.00601 4.00463 R12 2.61394 -0.00025 0.00000 -0.00054 -0.00056 2.61337 R13 2.07896 -0.00004 0.00000 0.00015 0.00015 2.07912 R14 2.07776 0.00008 0.00000 0.00022 0.00022 2.07799 R15 2.07810 -0.00006 0.00000 -0.00009 -0.00009 2.07802 R16 2.07903 0.00010 0.00000 0.00008 0.00008 2.07911 A1 2.09549 -0.00015 0.00000 -0.00106 -0.00105 2.09444 A2 2.11631 0.00005 0.00000 -0.00018 -0.00018 2.11614 A3 1.73794 -0.00002 0.00000 -0.00396 -0.00404 1.73390 A4 2.00245 0.00004 0.00000 0.00022 0.00021 2.00266 A5 1.77203 0.00012 0.00000 0.00169 0.00174 1.77377 A6 1.54558 0.00010 0.00000 0.00535 0.00535 1.55094 A7 2.08958 -0.00028 0.00000 -0.00137 -0.00136 2.08822 A8 2.11335 0.00036 0.00000 0.00172 0.00170 2.11504 A9 2.06636 -0.00007 0.00000 -0.00006 -0.00006 2.06631 A10 2.11577 -0.00032 0.00000 -0.00054 -0.00056 2.11521 A11 2.06647 0.00011 0.00000 -0.00017 -0.00016 2.06631 A12 2.08776 0.00020 0.00000 0.00036 0.00037 2.08813 A13 2.09284 0.00020 0.00000 0.00135 0.00137 2.09420 A14 2.11726 -0.00014 0.00000 -0.00101 -0.00100 2.11626 A15 1.72874 -0.00001 0.00000 0.00520 0.00510 1.73384 A16 2.00225 -0.00002 0.00000 0.00038 0.00036 2.00262 A17 1.77745 -0.00012 0.00000 -0.00343 -0.00337 1.77409 A18 1.55527 0.00000 0.00000 -0.00416 -0.00415 1.55112 A19 1.91955 0.00017 0.00000 -0.00050 -0.00071 1.91885 A20 1.58092 -0.00011 0.00000 -0.00706 -0.00698 1.57395 A21 1.57702 -0.00001 0.00000 0.00859 0.00868 1.58570 A22 2.09392 -0.00005 0.00000 0.00031 0.00032 2.09423 A23 2.09535 0.00000 0.00000 -0.00079 -0.00079 2.09456 A24 2.01191 0.00003 0.00000 0.00007 0.00008 2.01199 A25 1.91716 -0.00011 0.00000 0.00195 0.00173 1.91890 A26 1.59489 0.00002 0.00000 -0.00899 -0.00890 1.58599 A27 1.56550 0.00019 0.00000 0.00818 0.00827 1.57377 A28 2.09355 -0.00002 0.00000 0.00097 0.00099 2.09454 A29 2.09477 0.00002 0.00000 -0.00060 -0.00061 2.09417 A30 2.01296 -0.00003 0.00000 -0.00096 -0.00095 2.01202 D1 0.01328 -0.00003 0.00000 -0.00202 -0.00201 0.01127 D2 -2.94713 -0.00008 0.00000 -0.00385 -0.00381 -2.95095 D3 -2.71747 0.00016 0.00000 0.00083 0.00082 -2.71666 D4 0.60530 0.00010 0.00000 -0.00101 -0.00099 0.60431 D5 1.92235 0.00004 0.00000 -0.00304 -0.00300 1.91935 D6 -1.03805 -0.00001 0.00000 -0.00487 -0.00481 -1.04286 D7 0.87578 0.00016 0.00000 0.02862 0.02861 0.90439 D8 3.01143 0.00010 0.00000 0.02576 0.02576 3.03720 D9 -1.25974 0.00013 0.00000 0.02587 0.02585 -1.23389 D10 3.03242 0.00003 0.00000 0.02664 0.02663 3.05906 D11 -1.11510 -0.00003 0.00000 0.02377 0.02378 -1.09132 D12 0.89691 0.00000 0.00000 0.02388 0.02387 0.92077 D13 -1.24434 0.00010 0.00000 0.02812 0.02813 -1.21621 D14 0.89132 0.00003 0.00000 0.02526 0.02528 0.91660 D15 2.90333 0.00006 0.00000 0.02537 0.02536 2.92869 D16 0.00172 0.00008 0.00000 -0.00175 -0.00175 -0.00003 D17 2.96881 -0.00002 0.00000 -0.00399 -0.00402 2.96479 D18 -2.96104 0.00005 0.00000 -0.00343 -0.00340 -2.96443 D19 0.00605 -0.00005 0.00000 -0.00567 -0.00567 0.00038 D20 2.95827 -0.00015 0.00000 -0.00684 -0.00689 2.95138 D21 -0.59959 -0.00005 0.00000 -0.00473 -0.00474 -0.60433 D22 1.04977 -0.00008 0.00000 -0.00665 -0.00672 1.04305 D23 -0.00672 -0.00004 0.00000 -0.00453 -0.00454 -0.01126 D24 2.71860 0.00006 0.00000 -0.00241 -0.00239 2.71621 D25 -1.91523 0.00003 0.00000 -0.00433 -0.00437 -1.91959 D26 -0.93553 0.00022 0.00000 0.03068 0.03069 -0.90484 D27 1.20528 0.00018 0.00000 0.02826 0.02827 1.23355 D28 -3.06494 0.00015 0.00000 0.02745 0.02743 -3.03751 D29 -3.08786 0.00004 0.00000 0.02851 0.02852 -3.05934 D30 -0.94705 0.00000 0.00000 0.02609 0.02611 -0.92095 D31 1.06591 -0.00003 0.00000 0.02528 0.02526 1.09118 D32 1.18658 0.00007 0.00000 0.02933 0.02933 1.21591 D33 -2.95580 0.00003 0.00000 0.02691 0.02691 -2.92888 D34 -0.94283 0.00000 0.00000 0.02610 0.02607 -0.91676 D35 0.03495 -0.00011 0.00000 -0.03468 -0.03468 0.00027 D36 -1.77567 -0.00005 0.00000 -0.02515 -0.02512 -1.80079 D37 1.80920 0.00006 0.00000 -0.02341 -0.02344 1.78576 D38 -1.75986 -0.00006 0.00000 -0.02561 -0.02558 -1.78544 D39 2.71271 0.00000 0.00000 -0.01608 -0.01603 2.69668 D40 0.01439 0.00011 0.00000 -0.01434 -0.01434 0.00005 D41 1.82557 -0.00001 0.00000 -0.02458 -0.02461 1.80095 D42 0.01495 0.00005 0.00000 -0.01506 -0.01505 -0.00011 D43 -2.68337 0.00016 0.00000 -0.01332 -0.01337 -2.69674 Item Value Threshold Converged? Maximum Force 0.000924 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.056499 0.001800 NO RMS Displacement 0.015227 0.001200 NO Predicted change in Energy=-2.331296D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178774 -1.311564 -1.511110 2 6 0 1.069323 -0.720091 -1.465803 3 1 0 -0.436929 -1.987252 -2.338361 4 1 0 -1.042030 -0.863434 -0.995731 5 1 0 1.797420 -0.921674 -2.267866 6 6 0 1.508111 -0.042865 -0.324863 7 6 0 0.709533 0.059289 0.798189 8 1 0 2.565120 0.263656 -0.271614 9 1 0 1.132320 0.434591 1.740504 10 1 0 -0.384156 0.151928 0.714746 11 6 0 0.025534 -2.670329 0.102463 12 6 0 0.460083 -2.000068 1.231371 13 1 0 -1.033368 -2.952216 0.003717 14 1 0 0.730371 -3.281359 -0.479791 15 1 0 1.510541 -2.078095 1.547052 16 1 0 -0.253247 -1.748940 2.030477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381896 0.000000 3 H 1.098882 2.153102 0.000000 4 H 1.100749 2.167792 1.852504 0.000000 5 H 2.151752 1.101847 2.476438 3.111944 0.000000 6 C 2.421231 1.397468 3.408519 2.761633 2.152038 7 C 2.828637 2.421268 3.916714 2.671617 3.398011 8 H 3.398032 2.152035 4.283728 3.847883 2.445280 9 H 3.916762 3.408470 4.996500 3.728223 4.283556 10 H 2.671784 2.761849 3.728316 2.095111 3.848100 11 C 2.119339 2.711527 2.576448 2.368668 3.437416 12 C 2.898857 3.047008 3.680730 2.916892 3.898213 13 H 2.390977 3.400468 2.602349 2.315595 4.158913 14 H 2.402135 2.765357 2.547858 3.042032 3.147049 15 H 3.576829 3.334088 4.347105 3.802205 3.996649 16 H 3.569270 3.877073 4.379187 3.250267 4.833773 6 7 8 9 10 6 C 0.000000 7 C 1.381812 0.000000 8 H 1.101843 2.151614 0.000000 9 H 2.152887 1.098890 2.476036 0.000000 10 H 2.167811 1.100772 3.111851 1.852506 0.000000 11 C 3.047000 2.898742 3.898421 3.680854 2.916825 12 C 2.711248 2.119156 3.437235 2.576565 2.368697 13 H 3.877036 3.569041 4.833917 4.379167 3.250038 14 H 3.334176 3.576814 3.997095 4.347363 3.802177 15 H 2.765182 2.402253 3.146979 2.548346 3.042303 16 H 3.400103 2.390643 4.158528 2.602247 2.315509 11 12 13 14 15 11 C 0.000000 12 C 1.382937 0.000000 13 H 1.100221 2.155021 0.000000 14 H 1.099623 2.154724 1.858195 0.000000 15 H 2.154721 1.099639 3.101200 2.482862 0.000000 16 H 2.154975 1.100217 2.482784 3.101171 1.858223 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383825 -1.414349 -0.512182 2 6 0 1.255236 -0.698667 0.286616 3 1 0 0.272238 -2.498255 -0.369925 4 1 0 0.089409 -1.047558 -1.507387 5 1 0 1.843238 -1.222445 1.057315 6 6 0 1.255035 0.698801 0.286537 7 6 0 0.383579 1.414288 -0.512242 8 1 0 1.843179 1.222834 1.056948 9 1 0 0.272287 2.498245 -0.370070 10 1 0 0.089182 1.047553 -1.507499 11 6 0 -1.456060 -0.691514 0.251974 12 6 0 -1.455985 0.691423 0.252148 13 1 0 -2.000819 -1.241344 -0.529953 14 1 0 -1.300895 -1.241612 1.191382 15 1 0 -1.300858 1.241250 1.191739 16 1 0 -2.000744 1.241440 -0.529643 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763455 3.8582754 2.4539972 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1986352263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\TS_OPT_HESSIAN\opt hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000255 0.000091 -0.000068 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111654669027 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036799 0.000000870 0.000017868 2 6 -0.000031659 -0.000043176 0.000011666 3 1 0.000003205 0.000007691 -0.000006862 4 1 -0.000006234 0.000011183 0.000002324 5 1 -0.000009054 0.000005638 -0.000003533 6 6 0.000033880 0.000011531 -0.000064875 7 6 -0.000037374 0.000008543 0.000045069 8 1 0.000008398 -0.000005251 -0.000000346 9 1 -0.000007054 -0.000006754 0.000012212 10 1 0.000004193 -0.000005269 -0.000007951 11 6 0.000007446 0.000019738 0.000004510 12 6 -0.000010107 -0.000008058 -0.000011384 13 1 0.000003151 0.000004423 -0.000000887 14 1 0.000005871 -0.000004333 -0.000002323 15 1 -0.000002006 0.000006573 -0.000003081 16 1 0.000000547 -0.000003350 0.000007593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064875 RMS 0.000017974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062247 RMS 0.000009991 Search for a saddle point. Step number 45 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 27 28 30 32 33 34 35 36 37 39 40 41 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.10177 0.00153 0.01069 0.01089 0.01194 Eigenvalues --- 0.01797 0.01915 0.02196 0.02508 0.02800 Eigenvalues --- 0.02890 0.03067 0.03502 0.04219 0.04277 Eigenvalues --- 0.04475 0.04851 0.05252 0.05366 0.06006 Eigenvalues --- 0.06083 0.06724 0.07937 0.08439 0.08726 Eigenvalues --- 0.10266 0.12332 0.14657 0.37249 0.37410 Eigenvalues --- 0.38134 0.38500 0.38664 0.39280 0.39903 Eigenvalues --- 0.40165 0.40469 0.41980 0.47406 0.50350 Eigenvalues --- 0.51482 0.65447 Eigenvectors required to have negative eigenvalues: R11 R4 D43 R1 D39 1 0.61340 0.55700 -0.18013 -0.16433 0.16100 D24 D21 D3 D4 R7 1 0.15594 0.14773 -0.14665 -0.14652 -0.13925 RFO step: Lambda0=1.261188452D-09 Lambda=-5.77679533D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016332 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61141 -0.00004 0.00000 -0.00010 -0.00010 2.61130 R2 2.07659 0.00000 0.00000 0.00001 0.00001 2.07660 R3 2.08011 0.00001 0.00000 0.00003 0.00003 2.08015 R4 4.00497 -0.00001 0.00000 -0.00017 -0.00017 4.00480 R5 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R6 2.64083 -0.00001 0.00000 0.00001 0.00001 2.64084 R7 2.61125 0.00006 0.00000 0.00012 0.00012 2.61137 R8 2.08218 0.00001 0.00000 0.00000 0.00000 2.08218 R9 2.07660 0.00001 0.00000 0.00000 0.00000 2.07660 R10 2.08016 0.00000 0.00000 -0.00002 -0.00002 2.08014 R11 4.00463 -0.00001 0.00000 0.00022 0.00022 4.00485 R12 2.61337 -0.00002 0.00000 -0.00004 -0.00004 2.61334 R13 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R14 2.07799 0.00001 0.00000 0.00002 0.00002 2.07800 R15 2.07802 0.00000 0.00000 -0.00002 -0.00002 2.07800 R16 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 A1 2.09444 -0.00001 0.00000 -0.00012 -0.00012 2.09432 A2 2.11614 0.00000 0.00000 0.00003 0.00003 2.11617 A3 1.73390 0.00000 0.00000 -0.00010 -0.00010 1.73380 A4 2.00266 0.00000 0.00000 0.00001 0.00001 2.00267 A5 1.77377 0.00001 0.00000 0.00014 0.00014 1.77392 A6 1.55094 0.00000 0.00000 0.00019 0.00019 1.55112 A7 2.08822 -0.00001 0.00000 -0.00006 -0.00006 2.08816 A8 2.11504 0.00001 0.00000 0.00004 0.00004 2.11508 A9 2.06631 0.00000 0.00000 0.00007 0.00007 2.06638 A10 2.11521 -0.00002 0.00000 -0.00017 -0.00017 2.11503 A11 2.06631 0.00001 0.00000 0.00004 0.00004 2.06634 A12 2.08813 0.00001 0.00000 0.00011 0.00011 2.08823 A13 2.09420 0.00001 0.00000 0.00021 0.00021 2.09442 A14 2.11626 -0.00001 0.00000 -0.00018 -0.00018 2.11608 A15 1.73384 0.00000 0.00000 -0.00005 -0.00005 1.73378 A16 2.00262 0.00000 0.00000 0.00005 0.00005 2.00267 A17 1.77409 -0.00001 0.00000 -0.00016 -0.00016 1.77393 A18 1.55112 0.00000 0.00000 -0.00004 -0.00004 1.55108 A19 1.91885 0.00001 0.00000 0.00000 0.00000 1.91884 A20 1.57395 0.00000 0.00000 -0.00012 -0.00012 1.57383 A21 1.58570 0.00000 0.00000 0.00005 0.00005 1.58575 A22 2.09423 -0.00001 0.00000 -0.00002 -0.00002 2.09421 A23 2.09456 0.00000 0.00000 0.00002 0.00002 2.09458 A24 2.01199 0.00000 0.00000 0.00003 0.00003 2.01202 A25 1.91890 0.00000 0.00000 -0.00007 -0.00007 1.91883 A26 1.58599 0.00000 0.00000 -0.00017 -0.00017 1.58581 A27 1.57377 0.00000 0.00000 0.00009 0.00009 1.57386 A28 2.09454 0.00000 0.00000 0.00004 0.00004 2.09458 A29 2.09417 0.00000 0.00000 0.00001 0.00001 2.09417 A30 2.01202 0.00000 0.00000 0.00002 0.00002 2.01203 D1 0.01127 0.00000 0.00000 -0.00003 -0.00003 0.01123 D2 -2.95095 -0.00001 0.00000 -0.00034 -0.00034 -2.95128 D3 -2.71666 0.00001 0.00000 0.00020 0.00020 -2.71646 D4 0.60431 0.00000 0.00000 -0.00011 -0.00011 0.60421 D5 1.91935 0.00000 0.00000 0.00003 0.00003 1.91938 D6 -1.04286 0.00000 0.00000 -0.00028 -0.00028 -1.04314 D7 0.90439 0.00001 0.00000 0.00026 0.00026 0.90465 D8 3.03720 0.00001 0.00000 0.00019 0.00019 3.03738 D9 -1.23389 0.00001 0.00000 0.00022 0.00022 -1.23367 D10 3.05906 0.00000 0.00000 0.00014 0.00014 3.05920 D11 -1.09132 0.00000 0.00000 0.00007 0.00007 -1.09125 D12 0.92077 0.00000 0.00000 0.00010 0.00010 0.92087 D13 -1.21621 0.00001 0.00000 0.00021 0.00021 -1.21601 D14 0.91660 0.00000 0.00000 0.00013 0.00013 0.91672 D15 2.92869 0.00000 0.00000 0.00016 0.00016 2.92885 D16 -0.00003 0.00000 0.00000 0.00011 0.00011 0.00008 D17 2.96479 0.00000 0.00000 -0.00007 -0.00007 2.96471 D18 -2.96443 0.00000 0.00000 -0.00017 -0.00017 -2.96461 D19 0.00038 -0.00001 0.00000 -0.00036 -0.00036 0.00002 D20 2.95138 -0.00001 0.00000 -0.00014 -0.00014 2.95125 D21 -0.60433 0.00000 0.00000 0.00013 0.00013 -0.60420 D22 1.04305 0.00000 0.00000 0.00001 0.00001 1.04306 D23 -0.01126 0.00000 0.00000 0.00006 0.00006 -0.01119 D24 2.71621 0.00001 0.00000 0.00033 0.00033 2.71655 D25 -1.91959 0.00000 0.00000 0.00021 0.00021 -1.91938 D26 -0.90484 0.00000 0.00000 -0.00002 -0.00002 -0.90486 D27 1.23355 0.00000 0.00000 -0.00007 -0.00007 1.23348 D28 -3.03751 0.00000 0.00000 -0.00005 -0.00005 -3.03757 D29 -3.05934 0.00000 0.00000 -0.00018 -0.00018 -3.05952 D30 -0.92095 0.00000 0.00000 -0.00023 -0.00023 -0.92117 D31 1.09118 0.00000 0.00000 -0.00021 -0.00021 1.09097 D32 1.21591 0.00000 0.00000 -0.00021 -0.00021 1.21570 D33 -2.92888 0.00000 0.00000 -0.00026 -0.00026 -2.92914 D34 -0.91676 0.00000 0.00000 -0.00025 -0.00025 -0.91700 D35 0.00027 0.00000 0.00000 -0.00014 -0.00014 0.00013 D36 -1.80079 0.00000 0.00000 0.00010 0.00010 -1.80069 D37 1.78576 0.00000 0.00000 -0.00007 -0.00007 1.78570 D38 -1.78544 0.00000 0.00000 0.00002 0.00002 -1.78542 D39 2.69668 0.00000 0.00000 0.00026 0.00026 2.69695 D40 0.00005 0.00000 0.00000 0.00010 0.00010 0.00014 D41 1.80095 0.00000 0.00000 -0.00007 -0.00007 1.80088 D42 -0.00011 0.00000 0.00000 0.00017 0.00017 0.00007 D43 -2.69674 0.00000 0.00000 0.00001 0.00001 -2.69674 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000632 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-2.825353D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1007 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1193 -DE/DX = 0.0 ! ! R5 R(2,5) 1.1018 -DE/DX = 0.0 ! ! R6 R(2,6) 1.3975 -DE/DX = 0.0 ! ! R7 R(6,7) 1.3818 -DE/DX = 0.0001 ! ! R8 R(6,8) 1.1018 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0989 -DE/DX = 0.0 ! ! R10 R(7,10) 1.1008 -DE/DX = 0.0 ! ! R11 R(7,12) 2.1192 -DE/DX = 0.0 ! ! R12 R(11,12) 1.3829 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1002 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0996 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0996 -DE/DX = 0.0 ! ! R16 R(12,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0028 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.2457 -DE/DX = 0.0 ! ! A3 A(2,1,11) 99.3452 -DE/DX = 0.0 ! ! A4 A(3,1,4) 114.7438 -DE/DX = 0.0 ! ! A5 A(3,1,11) 101.6296 -DE/DX = 0.0 ! ! A6 A(4,1,11) 88.8621 -DE/DX = 0.0 ! ! A7 A(1,2,5) 119.6463 -DE/DX = 0.0 ! ! A8 A(1,2,6) 121.1831 -DE/DX = 0.0 ! ! A9 A(5,2,6) 118.3906 -DE/DX = 0.0 ! ! A10 A(2,6,7) 121.1923 -DE/DX = 0.0 ! ! A11 A(2,6,8) 118.3907 -DE/DX = 0.0 ! ! A12 A(7,6,8) 119.6409 -DE/DX = 0.0 ! ! A13 A(6,7,9) 119.9891 -DE/DX = 0.0 ! ! A14 A(6,7,10) 121.2528 -DE/DX = 0.0 ! ! A15 A(6,7,12) 99.3416 -DE/DX = 0.0 ! ! A16 A(9,7,10) 114.7415 -DE/DX = 0.0 ! ! A17 A(9,7,12) 101.6477 -DE/DX = 0.0 ! ! A18 A(10,7,12) 88.8725 -DE/DX = 0.0 ! ! A19 A(1,11,12) 109.9417 -DE/DX = 0.0 ! ! A20 A(1,11,13) 90.1804 -DE/DX = 0.0 ! ! A21 A(1,11,14) 90.8542 -DE/DX = 0.0 ! ! A22 A(12,11,13) 119.9908 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.0096 -DE/DX = 0.0 ! ! A24 A(13,11,14) 115.2783 -DE/DX = 0.0 ! ! A25 A(7,12,11) 109.9446 -DE/DX = 0.0 ! ! A26 A(7,12,15) 90.8703 -DE/DX = 0.0 ! ! A27 A(7,12,16) 90.1705 -DE/DX = 0.0 ! ! A28 A(11,12,15) 120.0081 -DE/DX = 0.0 ! ! A29 A(11,12,16) 119.9868 -DE/DX = 0.0 ! ! A30 A(15,12,16) 115.2801 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 0.6456 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -169.0768 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -155.653 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 34.6246 -DE/DX = 0.0 ! ! D5 D(11,1,2,5) 109.9709 -DE/DX = 0.0 ! ! D6 D(11,1,2,6) -59.7515 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) 51.8177 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) 174.0186 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) -70.6969 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) 175.2711 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) -62.5279 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) 52.7565 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) -69.6838 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) 52.5171 -DE/DX = 0.0 ! ! D15 D(4,1,11,14) 167.8016 -DE/DX = 0.0 ! ! D16 D(1,2,6,7) -0.0017 -DE/DX = 0.0 ! ! D17 D(1,2,6,8) 169.8698 -DE/DX = 0.0 ! ! D18 D(5,2,6,7) -169.8496 -DE/DX = 0.0 ! ! D19 D(5,2,6,8) 0.0219 -DE/DX = 0.0 ! ! D20 D(2,6,7,9) 169.1019 -DE/DX = 0.0 ! ! D21 D(2,6,7,10) -34.6255 -DE/DX = 0.0 ! ! D22 D(2,6,7,12) 59.7623 -DE/DX = 0.0 ! ! D23 D(8,6,7,9) -0.645 -DE/DX = 0.0 ! ! D24 D(8,6,7,10) 155.6276 -DE/DX = 0.0 ! ! D25 D(8,6,7,12) -109.9846 -DE/DX = 0.0 ! ! D26 D(6,7,12,11) -51.8437 -DE/DX = 0.0 ! ! D27 D(6,7,12,15) 70.6771 -DE/DX = 0.0 ! ! D28 D(6,7,12,16) -174.0367 -DE/DX = 0.0 ! ! D29 D(9,7,12,11) -175.2872 -DE/DX = 0.0 ! ! D30 D(9,7,12,15) -52.7664 -DE/DX = 0.0 ! ! D31 D(9,7,12,16) 62.5199 -DE/DX = 0.0 ! ! D32 D(10,7,12,11) 69.6666 -DE/DX = 0.0 ! ! D33 D(10,7,12,15) -167.8126 -DE/DX = 0.0 ! ! D34 D(10,7,12,16) -52.5264 -DE/DX = 0.0 ! ! D35 D(1,11,12,7) 0.0154 -DE/DX = 0.0 ! ! D36 D(1,11,12,15) -103.1777 -DE/DX = 0.0 ! ! D37 D(1,11,12,16) 102.3166 -DE/DX = 0.0 ! ! D38 D(13,11,12,7) -102.2983 -DE/DX = 0.0 ! ! D39 D(13,11,12,15) 154.5086 -DE/DX = 0.0 ! ! D40 D(13,11,12,16) 0.0028 -DE/DX = 0.0 ! ! D41 D(14,11,12,7) 103.187 -DE/DX = 0.0 ! ! D42 D(14,11,12,15) -0.0061 -DE/DX = 0.0 ! ! D43 D(14,11,12,16) -154.5119 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178774 -1.311564 -1.511110 2 6 0 1.069323 -0.720091 -1.465803 3 1 0 -0.436929 -1.987252 -2.338361 4 1 0 -1.042030 -0.863434 -0.995731 5 1 0 1.797420 -0.921674 -2.267866 6 6 0 1.508111 -0.042865 -0.324863 7 6 0 0.709533 0.059289 0.798189 8 1 0 2.565120 0.263656 -0.271614 9 1 0 1.132320 0.434591 1.740504 10 1 0 -0.384156 0.151928 0.714746 11 6 0 0.025534 -2.670329 0.102463 12 6 0 0.460083 -2.000068 1.231371 13 1 0 -1.033368 -2.952216 0.003717 14 1 0 0.730371 -3.281359 -0.479791 15 1 0 1.510541 -2.078095 1.547052 16 1 0 -0.253247 -1.748940 2.030477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381896 0.000000 3 H 1.098882 2.153102 0.000000 4 H 1.100749 2.167792 1.852504 0.000000 5 H 2.151752 1.101847 2.476438 3.111944 0.000000 6 C 2.421231 1.397468 3.408519 2.761633 2.152038 7 C 2.828637 2.421268 3.916714 2.671617 3.398011 8 H 3.398032 2.152035 4.283728 3.847883 2.445280 9 H 3.916762 3.408470 4.996500 3.728223 4.283556 10 H 2.671784 2.761849 3.728316 2.095111 3.848100 11 C 2.119339 2.711527 2.576448 2.368668 3.437416 12 C 2.898857 3.047008 3.680730 2.916892 3.898213 13 H 2.390977 3.400468 2.602349 2.315595 4.158913 14 H 2.402135 2.765357 2.547858 3.042032 3.147049 15 H 3.576829 3.334088 4.347105 3.802205 3.996649 16 H 3.569270 3.877073 4.379187 3.250267 4.833773 6 7 8 9 10 6 C 0.000000 7 C 1.381812 0.000000 8 H 1.101843 2.151614 0.000000 9 H 2.152887 1.098890 2.476036 0.000000 10 H 2.167811 1.100772 3.111851 1.852506 0.000000 11 C 3.047000 2.898742 3.898421 3.680854 2.916825 12 C 2.711248 2.119156 3.437235 2.576565 2.368697 13 H 3.877036 3.569041 4.833917 4.379167 3.250038 14 H 3.334176 3.576814 3.997095 4.347363 3.802177 15 H 2.765182 2.402253 3.146979 2.548346 3.042303 16 H 3.400103 2.390643 4.158528 2.602247 2.315509 11 12 13 14 15 11 C 0.000000 12 C 1.382937 0.000000 13 H 1.100221 2.155021 0.000000 14 H 1.099623 2.154724 1.858195 0.000000 15 H 2.154721 1.099639 3.101200 2.482862 0.000000 16 H 2.154975 1.100217 2.482784 3.101171 1.858223 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383825 -1.414349 -0.512182 2 6 0 1.255236 -0.698667 0.286616 3 1 0 0.272238 -2.498255 -0.369925 4 1 0 0.089409 -1.047558 -1.507387 5 1 0 1.843238 -1.222445 1.057315 6 6 0 1.255035 0.698801 0.286537 7 6 0 0.383579 1.414288 -0.512242 8 1 0 1.843179 1.222834 1.056948 9 1 0 0.272287 2.498245 -0.370070 10 1 0 0.089182 1.047553 -1.507499 11 6 0 -1.456060 -0.691514 0.251974 12 6 0 -1.455985 0.691423 0.252148 13 1 0 -2.000819 -1.241344 -0.529953 14 1 0 -1.300895 -1.241612 1.191382 15 1 0 -1.300858 1.241250 1.191739 16 1 0 -2.000744 1.241440 -0.529643 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763455 3.8582754 2.4539972 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36474 -1.17080 -1.10553 -0.89140 -0.80927 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43860 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18786 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169134 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165122 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897612 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.890073 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878539 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165113 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169131 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878552 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897631 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890066 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212174 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212097 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.895382 0.000000 0.000000 0.000000 14 H 0.000000 0.891996 0.000000 0.000000 15 H 0.000000 0.000000 0.891995 0.000000 16 H 0.000000 0.000000 0.000000 0.895383 Mulliken charges: 1 1 C -0.169134 2 C -0.165122 3 H 0.102388 4 H 0.109927 5 H 0.121461 6 C -0.165113 7 C -0.169131 8 H 0.121448 9 H 0.102369 10 H 0.109934 11 C -0.212174 12 C -0.212097 13 H 0.104618 14 H 0.108004 15 H 0.108005 16 H 0.104617 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043181 2 C -0.043661 6 C -0.043665 7 C 0.043171 11 C 0.000449 12 C 0.000525 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5461 Y= 0.0002 Z= -0.1265 Tot= 0.5606 N-N= 1.421986352263D+02 E-N=-2.403649528194D+02 KE=-2.140086413490D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RAM1|ZDO|C6H10|PEW11|20-Mar-2014|0| |# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||Hessian_TS_OPTF REQ||0,1|C,-0.1787735566,-1.3115642962,-1.5111101533|C,1.0693225604,-0 .7200908865,-1.4658029347|H,-0.4369293071,-1.9872524931,-2.3383605935| H,-1.042029857,-0.8634339547,-0.9957306182|H,1.7974203633,-0.921674133 3,-2.2678661444|C,1.5081108806,-0.0428647041,-0.3248625657|C,0.7095333 412,0.0592892837,0.7981885123|H,2.5651195569,0.2636557249,-0.271613925 7|H,1.1323201565,0.4345914006,1.7405043697|H,-0.3841556067,0.151927889 3,0.7147462995|C,0.0255344574,-2.6703286165,0.1024625319|C,0.460082734 1,-2.00006775,1.2313705458|H,-1.0333679653,-2.9522161423,0.0037170856| H,0.7303707142,-3.2813588178,-0.4797911645|H,1.510541324,-2.078094962, 1.547051522|H,-0.2532473913,-1.748940063,2.03047725||Version=EM64W-G09 RevD.01|State=1-A|HF=0.1116547|RMSD=5.151e-009|RMSF=1.797e-005|Dipole= -0.1238851,-0.131919,0.1260727|PG=C01 [X(C6H10)]||@ FESTINA LENTE! - IMPERATOR AUGUSTUS Job cpu time: 0 days 0 hours 1 minutes 4.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 21:06:40 2014. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\TS_OPT_HESSIAN\opt hessian.chk" ------------------ Hessian_TS_OPTFREQ ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1787735566,-1.3115642962,-1.5111101533 C,0,1.0693225604,-0.7200908865,-1.4658029347 H,0,-0.4369293071,-1.9872524931,-2.3383605935 H,0,-1.042029857,-0.8634339547,-0.9957306182 H,0,1.7974203633,-0.9216741333,-2.2678661444 C,0,1.5081108806,-0.0428647041,-0.3248625657 C,0,0.7095333412,0.0592892837,0.7981885123 H,0,2.5651195569,0.2636557249,-0.2716139257 H,0,1.1323201565,0.4345914006,1.7405043697 H,0,-0.3841556067,0.1519278893,0.7147462995 C,0,0.0255344574,-2.6703286165,0.1024625319 C,0,0.4600827341,-2.00006775,1.2313705458 H,0,-1.0333679653,-2.9522161423,0.0037170856 H,0,0.7303707142,-3.2813588178,-0.4797911645 H,0,1.510541324,-2.078094962,1.547051522 H,0,-0.2532473913,-1.748940063,2.03047725 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0989 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.1007 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1193 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.1018 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.3975 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.3818 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.1018 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0989 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.1008 calculate D2E/DX2 analytically ! ! R11 R(7,12) 2.1192 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.3829 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1002 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.0996 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.0996 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.1002 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0028 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.2457 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 99.3452 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 114.7438 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 101.6296 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 88.8621 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 119.6463 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 121.1831 calculate D2E/DX2 analytically ! ! A9 A(5,2,6) 118.3906 calculate D2E/DX2 analytically ! ! A10 A(2,6,7) 121.1923 calculate D2E/DX2 analytically ! ! A11 A(2,6,8) 118.3907 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 119.6409 calculate D2E/DX2 analytically ! ! A13 A(6,7,9) 119.9891 calculate D2E/DX2 analytically ! ! A14 A(6,7,10) 121.2528 calculate D2E/DX2 analytically ! ! A15 A(6,7,12) 99.3416 calculate D2E/DX2 analytically ! ! A16 A(9,7,10) 114.7415 calculate D2E/DX2 analytically ! ! A17 A(9,7,12) 101.6477 calculate D2E/DX2 analytically ! ! A18 A(10,7,12) 88.8725 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 109.9417 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 90.1804 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 90.8542 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 119.9908 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.0096 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 115.2783 calculate D2E/DX2 analytically ! ! A25 A(7,12,11) 109.9446 calculate D2E/DX2 analytically ! ! A26 A(7,12,15) 90.8703 calculate D2E/DX2 analytically ! ! A27 A(7,12,16) 90.1705 calculate D2E/DX2 analytically ! ! A28 A(11,12,15) 120.0081 calculate D2E/DX2 analytically ! ! A29 A(11,12,16) 119.9868 calculate D2E/DX2 analytically ! ! A30 A(15,12,16) 115.2801 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 0.6456 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -169.0768 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) -155.653 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 34.6246 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,5) 109.9709 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,6) -59.7515 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,12) 51.8177 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,13) 174.0186 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,14) -70.6969 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,12) 175.2711 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,13) -62.5279 calculate D2E/DX2 analytically ! ! D12 D(3,1,11,14) 52.7565 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,12) -69.6838 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,13) 52.5171 calculate D2E/DX2 analytically ! ! D15 D(4,1,11,14) 167.8016 calculate D2E/DX2 analytically ! ! D16 D(1,2,6,7) -0.0017 calculate D2E/DX2 analytically ! ! D17 D(1,2,6,8) 169.8698 calculate D2E/DX2 analytically ! ! D18 D(5,2,6,7) -169.8496 calculate D2E/DX2 analytically ! ! D19 D(5,2,6,8) 0.0219 calculate D2E/DX2 analytically ! ! D20 D(2,6,7,9) 169.1019 calculate D2E/DX2 analytically ! ! D21 D(2,6,7,10) -34.6255 calculate D2E/DX2 analytically ! ! D22 D(2,6,7,12) 59.7623 calculate D2E/DX2 analytically ! ! D23 D(8,6,7,9) -0.645 calculate D2E/DX2 analytically ! ! D24 D(8,6,7,10) 155.6276 calculate D2E/DX2 analytically ! ! D25 D(8,6,7,12) -109.9846 calculate D2E/DX2 analytically ! ! D26 D(6,7,12,11) -51.8437 calculate D2E/DX2 analytically ! ! D27 D(6,7,12,15) 70.6771 calculate D2E/DX2 analytically ! ! D28 D(6,7,12,16) -174.0367 calculate D2E/DX2 analytically ! ! D29 D(9,7,12,11) -175.2872 calculate D2E/DX2 analytically ! ! D30 D(9,7,12,15) -52.7664 calculate D2E/DX2 analytically ! ! D31 D(9,7,12,16) 62.5199 calculate D2E/DX2 analytically ! ! D32 D(10,7,12,11) 69.6666 calculate D2E/DX2 analytically ! ! D33 D(10,7,12,15) -167.8126 calculate D2E/DX2 analytically ! ! D34 D(10,7,12,16) -52.5264 calculate D2E/DX2 analytically ! ! D35 D(1,11,12,7) 0.0154 calculate D2E/DX2 analytically ! ! D36 D(1,11,12,15) -103.1777 calculate D2E/DX2 analytically ! ! D37 D(1,11,12,16) 102.3166 calculate D2E/DX2 analytically ! ! D38 D(13,11,12,7) -102.2983 calculate D2E/DX2 analytically ! ! D39 D(13,11,12,15) 154.5086 calculate D2E/DX2 analytically ! ! D40 D(13,11,12,16) 0.0028 calculate D2E/DX2 analytically ! ! D41 D(14,11,12,7) 103.187 calculate D2E/DX2 analytically ! ! D42 D(14,11,12,15) -0.0061 calculate D2E/DX2 analytically ! ! D43 D(14,11,12,16) -154.5119 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178774 -1.311564 -1.511110 2 6 0 1.069323 -0.720091 -1.465803 3 1 0 -0.436929 -1.987252 -2.338361 4 1 0 -1.042030 -0.863434 -0.995731 5 1 0 1.797420 -0.921674 -2.267866 6 6 0 1.508111 -0.042865 -0.324863 7 6 0 0.709533 0.059289 0.798189 8 1 0 2.565120 0.263656 -0.271614 9 1 0 1.132320 0.434591 1.740504 10 1 0 -0.384156 0.151928 0.714746 11 6 0 0.025534 -2.670329 0.102463 12 6 0 0.460083 -2.000068 1.231371 13 1 0 -1.033368 -2.952216 0.003717 14 1 0 0.730371 -3.281359 -0.479791 15 1 0 1.510541 -2.078095 1.547052 16 1 0 -0.253247 -1.748940 2.030477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381896 0.000000 3 H 1.098882 2.153102 0.000000 4 H 1.100749 2.167792 1.852504 0.000000 5 H 2.151752 1.101847 2.476438 3.111944 0.000000 6 C 2.421231 1.397468 3.408519 2.761633 2.152038 7 C 2.828637 2.421268 3.916714 2.671617 3.398011 8 H 3.398032 2.152035 4.283728 3.847883 2.445280 9 H 3.916762 3.408470 4.996500 3.728223 4.283556 10 H 2.671784 2.761849 3.728316 2.095111 3.848100 11 C 2.119339 2.711527 2.576448 2.368668 3.437416 12 C 2.898857 3.047008 3.680730 2.916892 3.898213 13 H 2.390977 3.400468 2.602349 2.315595 4.158913 14 H 2.402135 2.765357 2.547858 3.042032 3.147049 15 H 3.576829 3.334088 4.347105 3.802205 3.996649 16 H 3.569270 3.877073 4.379187 3.250267 4.833773 6 7 8 9 10 6 C 0.000000 7 C 1.381812 0.000000 8 H 1.101843 2.151614 0.000000 9 H 2.152887 1.098890 2.476036 0.000000 10 H 2.167811 1.100772 3.111851 1.852506 0.000000 11 C 3.047000 2.898742 3.898421 3.680854 2.916825 12 C 2.711248 2.119156 3.437235 2.576565 2.368697 13 H 3.877036 3.569041 4.833917 4.379167 3.250038 14 H 3.334176 3.576814 3.997095 4.347363 3.802177 15 H 2.765182 2.402253 3.146979 2.548346 3.042303 16 H 3.400103 2.390643 4.158528 2.602247 2.315509 11 12 13 14 15 11 C 0.000000 12 C 1.382937 0.000000 13 H 1.100221 2.155021 0.000000 14 H 1.099623 2.154724 1.858195 0.000000 15 H 2.154721 1.099639 3.101200 2.482862 0.000000 16 H 2.154975 1.100217 2.482784 3.101171 1.858223 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383825 -1.414349 -0.512182 2 6 0 1.255236 -0.698667 0.286616 3 1 0 0.272238 -2.498255 -0.369925 4 1 0 0.089409 -1.047558 -1.507387 5 1 0 1.843238 -1.222445 1.057315 6 6 0 1.255035 0.698801 0.286537 7 6 0 0.383579 1.414288 -0.512242 8 1 0 1.843179 1.222834 1.056948 9 1 0 0.272287 2.498245 -0.370070 10 1 0 0.089182 1.047553 -1.507499 11 6 0 -1.456060 -0.691514 0.251974 12 6 0 -1.455985 0.691423 0.252148 13 1 0 -2.000819 -1.241344 -0.529953 14 1 0 -1.300895 -1.241612 1.191382 15 1 0 -1.300858 1.241250 1.191739 16 1 0 -2.000744 1.241440 -0.529643 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763455 3.8582754 2.4539972 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1986352263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 3\TS_OPT_HESSIAN\opt hessian.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111654669027 A.U. after 2 cycles NFock= 1 Conv=0.40D-09 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.95D-08 Max=2.12D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.42D-09 Max=1.34D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36474 -1.17080 -1.10553 -0.89140 -0.80927 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43860 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18786 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169134 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165122 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897612 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.890073 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878539 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165113 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169131 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878552 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897631 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890066 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212174 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212097 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.895382 0.000000 0.000000 0.000000 14 H 0.000000 0.891996 0.000000 0.000000 15 H 0.000000 0.000000 0.891995 0.000000 16 H 0.000000 0.000000 0.000000 0.895383 Mulliken charges: 1 1 C -0.169134 2 C -0.165122 3 H 0.102388 4 H 0.109927 5 H 0.121461 6 C -0.165113 7 C -0.169131 8 H 0.121448 9 H 0.102369 10 H 0.109934 11 C -0.212174 12 C -0.212097 13 H 0.104618 14 H 0.108004 15 H 0.108005 16 H 0.104617 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043181 2 C -0.043661 6 C -0.043665 7 C 0.043171 11 C 0.000449 12 C 0.000525 APT charges: 1 1 C -0.032811 2 C -0.168961 3 H 0.067332 4 H 0.044896 5 H 0.101532 6 C -0.168891 7 C -0.032835 8 H 0.101511 9 H 0.067310 10 H 0.044907 11 C -0.129115 12 C -0.128997 13 H 0.064613 14 H 0.052438 15 H 0.052424 16 H 0.064609 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.079418 2 C -0.067429 6 C -0.067380 7 C 0.079382 11 C -0.012065 12 C -0.011964 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5461 Y= 0.0002 Z= -0.1265 Tot= 0.5606 N-N= 1.421986352263D+02 E-N=-2.403649528222D+02 KE=-2.140086413430D+01 Exact polarizability: 66.768 0.001 74.364 8.391 0.001 41.024 Approx polarizability: 55.353 0.001 63.272 7.299 0.002 28.360 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -956.3353 -2.4975 -0.0300 -0.0032 0.0254 1.9024 Low frequencies --- 3.4115 147.2645 246.6188 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3282219 1.4051926 1.2375035 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -956.3353 147.2645 246.6188 Red. masses -- 6.2247 1.9526 4.8563 Frc consts -- 3.3542 0.0249 0.1740 IR Inten -- 5.6177 0.2691 0.3400 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.09 -0.08 0.05 -0.04 0.06 0.25 -0.16 -0.09 2 6 -0.03 -0.09 -0.04 0.00 0.02 0.05 0.12 -0.08 -0.05 3 1 0.08 -0.05 -0.05 0.04 -0.03 0.14 0.25 -0.15 -0.06 4 1 -0.27 0.08 0.16 0.11 -0.12 0.02 0.07 -0.14 -0.02 5 1 -0.12 0.05 0.13 -0.02 0.08 0.11 0.22 -0.03 -0.09 6 6 -0.03 0.09 -0.04 0.00 0.02 -0.05 -0.12 -0.08 0.05 7 6 0.31 0.09 -0.08 -0.05 -0.04 -0.06 -0.25 -0.16 0.09 8 1 -0.12 -0.05 0.13 0.02 0.08 -0.11 -0.22 -0.03 0.09 9 1 0.08 0.05 -0.05 -0.04 -0.03 -0.14 -0.25 -0.15 0.06 10 1 -0.27 -0.08 0.16 -0.11 -0.12 -0.02 -0.07 -0.14 0.02 11 6 -0.29 0.13 0.12 -0.06 0.02 -0.17 0.02 0.23 0.03 12 6 -0.29 -0.13 0.12 0.06 0.02 0.17 -0.03 0.23 -0.03 13 1 0.21 -0.06 -0.09 -0.02 0.26 -0.37 0.14 0.15 0.03 14 1 0.22 -0.06 -0.09 -0.21 -0.23 -0.29 0.19 0.27 0.02 15 1 0.22 0.06 -0.09 0.21 -0.23 0.29 -0.20 0.27 -0.02 16 1 0.21 0.06 -0.09 0.02 0.26 0.37 -0.14 0.15 -0.03 4 5 6 A A A Frequencies -- 272.3458 389.4771 422.1067 Red. masses -- 2.8222 2.8252 2.0647 Frc consts -- 0.1233 0.2525 0.2167 IR Inten -- 0.4649 0.0431 2.4969 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.16 -0.01 0.24 -0.05 0.04 0.00 -0.05 2 6 0.17 0.00 -0.08 0.10 0.00 0.06 -0.11 -0.03 0.12 3 1 -0.05 -0.01 0.29 -0.08 0.21 -0.33 -0.09 0.01 -0.07 4 1 -0.12 -0.12 0.14 0.01 0.47 0.02 0.28 0.02 -0.12 5 1 0.38 0.02 -0.23 0.11 -0.12 -0.04 -0.39 0.00 0.35 6 6 0.17 0.00 -0.09 0.10 0.00 0.06 0.11 -0.03 -0.12 7 6 -0.03 0.03 0.16 -0.01 -0.24 -0.05 -0.04 0.00 0.05 8 1 0.38 -0.02 -0.23 0.11 0.12 -0.04 0.39 0.00 -0.35 9 1 -0.05 0.01 0.29 -0.08 -0.21 -0.33 0.09 0.01 0.07 10 1 -0.12 0.12 0.14 0.01 -0.47 0.02 -0.28 0.02 0.12 11 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 0.12 0.02 -0.02 12 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 -0.12 0.02 0.02 13 1 -0.03 0.01 -0.14 -0.07 -0.01 0.01 0.17 -0.04 -0.02 14 1 -0.25 0.00 -0.06 -0.05 -0.01 0.00 0.20 0.05 -0.02 15 1 -0.25 0.00 -0.06 -0.05 0.01 0.00 -0.20 0.05 0.02 16 1 -0.03 -0.01 -0.14 -0.07 0.01 0.01 -0.17 -0.04 0.02 7 8 9 A A A Frequencies -- 505.9859 629.5990 685.4318 Red. masses -- 3.5551 2.0821 1.0990 Frc consts -- 0.5363 0.4863 0.3042 IR Inten -- 0.8482 0.5526 1.2964 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 -0.08 0.01 0.07 0.07 0.00 0.00 0.01 2 6 -0.07 0.02 0.09 0.11 -0.11 0.12 0.01 0.00 0.02 3 1 0.15 -0.01 -0.24 -0.13 0.05 -0.31 0.00 0.00 0.05 4 1 0.02 0.18 0.02 0.08 0.48 0.19 -0.01 -0.03 0.01 5 1 -0.25 0.07 0.25 0.24 -0.03 0.06 0.03 0.00 0.00 6 6 0.07 0.02 -0.09 -0.11 -0.11 -0.12 0.01 0.00 0.02 7 6 -0.13 0.00 0.08 -0.02 0.07 -0.07 0.00 0.00 0.01 8 1 0.25 0.07 -0.25 -0.24 -0.03 -0.06 0.03 0.00 0.00 9 1 -0.15 -0.01 0.24 0.13 0.05 0.31 0.00 0.00 0.05 10 1 -0.02 0.18 -0.02 -0.08 0.48 -0.19 -0.01 0.03 0.01 11 6 -0.26 -0.04 0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 12 6 0.26 -0.04 -0.11 -0.01 0.00 0.01 -0.02 0.00 -0.05 13 1 -0.24 -0.03 0.11 0.03 0.01 -0.03 -0.38 -0.11 0.29 14 1 -0.24 -0.02 0.10 -0.03 -0.01 0.00 0.48 0.11 -0.06 15 1 0.24 -0.02 -0.10 0.03 -0.01 0.00 0.48 -0.11 -0.06 16 1 0.24 -0.03 -0.11 -0.03 0.01 0.03 -0.38 0.11 0.29 10 11 12 A A A Frequencies -- 729.4692 816.7691 876.3416 Red. masses -- 1.1438 1.2526 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2691 0.3664 0.3665 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 -0.02 -0.04 0.03 0.00 0.00 0.00 2 6 -0.05 0.00 0.04 -0.07 0.02 0.02 -0.01 0.00 0.00 3 1 0.35 -0.11 -0.30 0.44 -0.13 -0.30 0.01 0.00 -0.02 4 1 -0.25 0.14 0.15 -0.36 0.12 0.18 0.04 0.01 -0.01 5 1 0.31 -0.03 -0.26 0.04 0.01 -0.07 0.03 0.00 -0.03 6 6 -0.05 0.00 0.04 0.07 0.02 -0.02 -0.01 0.00 0.00 7 6 0.00 0.03 0.02 0.02 -0.04 -0.03 0.00 0.00 0.00 8 1 0.31 0.03 -0.26 -0.04 0.01 0.07 0.03 0.00 -0.03 9 1 0.35 0.11 -0.30 -0.44 -0.13 0.30 0.01 0.00 -0.02 10 1 -0.25 -0.14 0.15 0.36 0.12 -0.18 0.04 -0.01 -0.01 11 6 0.02 0.00 -0.02 0.04 0.01 -0.02 -0.01 0.00 -0.02 12 6 0.02 0.00 -0.02 -0.04 0.01 0.02 -0.01 0.00 -0.02 13 1 0.00 0.02 -0.02 0.04 0.03 -0.04 0.23 -0.42 0.13 14 1 -0.01 -0.01 -0.02 0.04 -0.02 -0.04 -0.09 0.42 0.26 15 1 -0.01 0.01 -0.02 -0.04 -0.02 0.03 -0.09 -0.42 0.26 16 1 0.00 -0.02 -0.02 -0.04 0.03 0.04 0.23 0.42 0.13 13 14 15 A A A Frequencies -- 916.1671 923.2254 938.4382 Red. masses -- 1.2153 1.1521 1.0718 Frc consts -- 0.6010 0.5786 0.5561 IR Inten -- 2.2551 29.2474 0.9483 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.04 -0.02 0.01 0.03 0.00 0.00 -0.01 2 6 0.01 0.03 0.02 0.05 0.01 -0.05 -0.01 0.00 -0.01 3 1 0.32 -0.05 -0.02 0.37 -0.05 -0.13 0.01 -0.01 -0.03 4 1 0.34 -0.20 -0.20 -0.25 0.01 0.09 0.06 0.00 -0.02 5 1 0.08 -0.02 -0.06 -0.38 0.05 0.32 -0.01 -0.02 -0.03 6 6 0.01 -0.03 0.02 0.05 -0.01 -0.05 0.01 0.00 0.01 7 6 0.03 0.01 -0.04 -0.02 -0.01 0.03 0.00 0.00 0.01 8 1 0.08 0.02 -0.06 -0.38 -0.05 0.32 0.01 -0.02 0.03 9 1 0.32 0.05 -0.02 0.37 0.05 -0.13 -0.01 -0.01 0.03 10 1 0.34 0.20 -0.20 -0.25 -0.01 0.09 -0.06 0.00 0.02 11 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 0.02 0.00 0.05 12 6 -0.05 0.04 0.03 0.00 0.01 -0.01 -0.02 0.00 -0.05 13 1 -0.29 0.05 0.13 -0.08 -0.01 0.05 0.42 -0.03 -0.22 14 1 -0.27 0.00 0.09 -0.09 0.04 0.03 -0.49 0.04 0.14 15 1 -0.27 0.00 0.09 -0.09 -0.04 0.03 0.49 0.04 -0.14 16 1 -0.29 -0.05 0.13 -0.08 0.01 0.05 -0.42 -0.03 0.22 16 17 18 A A A Frequencies -- 984.3576 992.4931 1046.4030 Red. masses -- 1.4585 1.2844 1.0831 Frc consts -- 0.8326 0.7454 0.6987 IR Inten -- 4.6423 2.4792 1.3742 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 0.01 0.09 -0.04 -0.03 0.00 0.01 2 6 -0.11 0.02 0.08 -0.03 0.03 0.02 0.01 0.00 0.00 3 1 -0.15 0.02 0.06 0.26 0.11 0.42 0.27 -0.06 -0.16 4 1 0.17 -0.02 -0.07 -0.29 -0.29 -0.06 0.36 -0.10 -0.15 5 1 0.49 -0.05 -0.42 0.02 -0.13 -0.12 0.04 0.02 -0.01 6 6 0.11 0.02 -0.08 -0.03 -0.03 0.02 -0.01 0.00 0.00 7 6 -0.02 -0.01 0.02 0.01 -0.09 -0.04 0.03 0.00 -0.01 8 1 -0.49 -0.05 0.42 0.02 0.13 -0.12 -0.04 0.02 0.01 9 1 0.15 0.02 -0.06 0.26 -0.11 0.42 -0.27 -0.06 0.16 10 1 -0.17 -0.02 0.07 -0.29 0.29 -0.06 -0.36 -0.10 0.15 11 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 -0.03 12 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.03 13 1 0.01 -0.02 0.00 0.12 -0.03 -0.06 -0.32 0.07 0.17 14 1 0.04 0.00 0.00 0.07 -0.01 -0.03 -0.26 0.12 0.11 15 1 -0.04 0.00 0.00 0.07 0.01 -0.03 0.26 0.12 -0.11 16 1 -0.01 -0.02 0.00 0.12 0.03 -0.06 0.32 0.07 -0.17 19 20 21 A A A Frequencies -- 1088.4986 1100.6043 1101.1073 Red. masses -- 1.5752 1.2076 1.3592 Frc consts -- 1.0996 0.8619 0.9710 IR Inten -- 0.1026 35.0840 0.2033 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.09 -0.05 0.06 -0.02 -0.05 0.05 -0.06 -0.02 2 6 0.01 -0.06 0.08 0.00 -0.01 0.02 -0.02 0.04 -0.02 3 1 0.21 0.11 0.36 -0.29 0.04 0.12 -0.36 0.00 -0.02 4 1 -0.37 -0.22 -0.02 -0.35 0.06 0.11 -0.22 0.18 0.14 5 1 0.01 -0.21 -0.02 0.01 -0.04 0.00 0.00 0.14 0.04 6 6 -0.01 -0.06 -0.08 0.00 0.01 0.03 0.02 0.04 0.02 7 6 -0.04 0.09 0.05 0.06 0.01 -0.04 -0.06 -0.06 0.03 8 1 -0.01 -0.21 0.02 0.01 0.06 -0.01 0.00 0.13 -0.04 9 1 -0.21 0.11 -0.36 -0.24 -0.04 0.12 0.40 0.00 0.01 10 1 0.37 -0.22 0.02 -0.32 -0.04 0.09 0.27 0.19 -0.15 11 6 0.04 -0.01 -0.01 0.05 -0.01 -0.02 0.07 -0.01 -0.02 12 6 -0.04 -0.01 0.01 0.04 0.00 -0.02 -0.08 -0.01 0.03 13 1 -0.12 0.04 0.06 -0.33 0.10 0.16 -0.25 0.09 0.12 14 1 -0.20 0.01 0.04 -0.37 0.11 0.12 -0.28 0.03 0.07 15 1 0.19 0.01 -0.04 -0.33 -0.10 0.11 0.33 0.05 -0.08 16 1 0.12 0.04 -0.06 -0.29 -0.08 0.14 0.30 0.11 -0.14 22 23 24 A A A Frequencies -- 1170.6393 1208.3297 1268.0236 Red. masses -- 1.4780 1.1968 1.1692 Frc consts -- 1.1933 1.0295 1.1076 IR Inten -- 0.0805 0.2400 0.4080 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.02 0.05 0.01 -0.05 0.00 -0.06 2 6 0.00 0.00 0.00 -0.05 0.05 -0.03 0.01 -0.04 0.02 3 1 0.01 0.00 -0.02 0.04 0.06 0.11 0.00 -0.01 -0.05 4 1 0.07 -0.03 -0.03 0.01 0.10 0.03 -0.12 -0.18 -0.10 5 1 0.01 0.00 0.00 0.22 0.62 0.16 0.26 0.56 0.22 6 6 0.00 0.00 0.00 -0.05 -0.05 -0.03 -0.01 -0.04 -0.02 7 6 0.01 0.00 0.00 0.02 -0.05 0.01 0.05 0.00 0.06 8 1 -0.01 0.00 0.00 0.22 -0.62 0.16 -0.26 0.56 -0.22 9 1 -0.01 0.00 0.02 0.04 -0.06 0.11 0.00 -0.01 0.05 10 1 -0.07 -0.03 0.03 0.01 -0.10 0.03 0.12 -0.18 0.10 11 6 0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 12 6 -0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 13 1 -0.13 0.47 -0.10 -0.04 0.01 0.02 0.05 -0.02 -0.02 14 1 0.03 -0.45 -0.15 -0.03 0.01 0.01 0.01 0.00 0.00 15 1 -0.03 -0.45 0.15 -0.03 -0.01 0.01 -0.01 0.00 0.00 16 1 0.13 0.47 0.10 -0.04 -0.01 0.02 -0.05 -0.02 0.02 25 26 27 A A A Frequencies -- 1353.6671 1370.8145 1393.0597 Red. masses -- 1.1968 1.2483 1.1026 Frc consts -- 1.2921 1.3820 1.2607 IR Inten -- 0.0220 0.4078 0.7282 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.04 -0.04 0.00 -0.04 -0.02 -0.02 -0.03 2 6 -0.04 0.02 -0.04 0.05 -0.05 0.05 -0.03 -0.03 -0.03 3 1 0.10 0.03 0.11 -0.08 -0.04 -0.22 0.22 0.03 0.40 4 1 0.16 0.19 0.06 -0.15 -0.36 -0.14 0.13 0.40 0.10 5 1 -0.09 -0.13 -0.10 0.14 0.18 0.13 0.03 0.13 0.03 6 6 -0.04 -0.02 -0.04 0.05 0.05 0.05 0.03 -0.03 0.03 7 6 0.02 -0.02 0.04 -0.04 0.00 -0.04 0.02 -0.02 0.03 8 1 -0.09 0.13 -0.10 0.14 -0.18 0.13 -0.03 0.13 -0.03 9 1 0.10 -0.03 0.11 -0.08 0.04 -0.22 -0.22 0.03 -0.40 10 1 0.16 -0.19 0.06 -0.15 0.36 -0.14 -0.13 0.40 -0.10 11 6 0.01 0.06 0.00 -0.01 0.02 0.01 0.00 -0.03 0.00 12 6 0.01 -0.06 0.00 -0.01 -0.02 0.01 0.00 -0.03 0.00 13 1 -0.08 0.39 -0.16 0.02 0.25 -0.17 -0.02 0.17 -0.12 14 1 0.07 0.38 0.17 0.11 0.26 0.12 0.07 0.16 0.09 15 1 0.07 -0.39 0.17 0.11 -0.26 0.12 -0.07 0.16 -0.09 16 1 -0.08 -0.39 -0.16 0.02 -0.25 -0.17 0.02 0.17 0.12 28 29 30 A A A Frequencies -- 1395.5921 1484.0602 1540.5734 Red. masses -- 1.1157 1.8388 3.7953 Frc consts -- 1.2803 2.3861 5.3071 IR Inten -- 0.2958 0.9725 3.6779 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.08 0.08 0.11 -0.06 0.04 0.01 2 6 -0.01 -0.01 -0.02 -0.06 0.07 -0.05 -0.01 -0.20 -0.01 3 1 0.10 0.01 0.17 -0.20 0.03 -0.43 0.21 0.00 0.09 4 1 0.08 0.17 0.04 -0.03 -0.42 -0.07 0.19 -0.02 -0.08 5 1 0.02 0.06 0.02 -0.09 -0.07 -0.12 0.12 0.05 0.06 6 6 0.01 -0.01 0.02 -0.06 -0.07 -0.05 -0.01 0.20 -0.01 7 6 0.01 -0.01 0.01 0.08 -0.08 0.11 -0.06 -0.04 0.01 8 1 -0.02 0.06 -0.02 -0.09 0.07 -0.12 0.12 -0.05 0.06 9 1 -0.10 0.01 -0.17 -0.20 -0.03 -0.43 0.21 0.00 0.09 10 1 -0.08 0.17 -0.04 -0.03 0.42 -0.07 0.19 0.02 -0.08 11 6 0.01 0.06 0.00 0.02 0.05 -0.01 0.06 0.28 -0.02 12 6 -0.01 0.06 0.00 0.02 -0.05 -0.01 0.06 -0.28 -0.02 13 1 0.03 -0.36 0.27 -0.05 -0.04 0.10 -0.08 -0.11 0.33 14 1 -0.16 -0.37 -0.22 -0.08 -0.04 -0.04 -0.28 -0.12 -0.18 15 1 0.16 -0.37 0.22 -0.08 0.04 -0.04 -0.28 0.12 -0.18 16 1 -0.03 -0.36 -0.27 -0.05 0.04 0.10 -0.08 0.11 0.33 31 32 33 A A A Frequencies -- 1689.7449 1720.4604 3144.6745 Red. masses -- 6.6527 8.8682 1.0978 Frc consts -- 11.1915 15.4659 6.3964 IR Inten -- 3.8889 0.0623 0.0032 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.19 -0.20 -0.09 -0.15 -0.12 0.00 -0.01 0.01 2 6 0.23 0.21 0.22 0.13 0.43 0.12 0.00 0.00 0.00 3 1 0.04 -0.16 0.16 -0.08 -0.10 -0.03 0.01 0.08 -0.01 4 1 -0.07 0.21 -0.09 -0.12 0.17 0.01 -0.05 0.06 -0.16 5 1 -0.05 -0.36 0.01 -0.07 0.00 0.01 0.05 -0.04 0.06 6 6 -0.23 0.20 -0.22 0.13 -0.43 0.12 0.00 0.00 0.00 7 6 0.19 -0.19 0.20 -0.09 0.15 -0.12 0.00 -0.01 -0.01 8 1 0.05 -0.36 -0.01 -0.07 0.01 0.01 -0.05 -0.04 -0.06 9 1 -0.04 -0.16 -0.16 -0.08 0.10 -0.03 -0.01 0.09 0.01 10 1 0.06 0.21 0.09 -0.12 -0.18 0.00 0.05 0.06 0.17 11 6 -0.01 0.01 0.01 -0.02 0.31 0.01 -0.02 0.00 -0.06 12 6 0.01 0.01 -0.01 -0.02 -0.31 0.01 0.02 0.00 0.06 13 1 0.05 -0.03 -0.02 0.13 -0.03 0.14 0.25 0.26 0.34 14 1 0.01 -0.01 -0.01 -0.03 -0.03 -0.18 0.06 -0.24 0.38 15 1 -0.01 -0.01 0.01 -0.03 0.03 -0.18 -0.06 -0.24 -0.38 16 1 -0.05 -0.02 0.02 0.13 0.03 0.14 -0.25 0.26 -0.34 34 35 36 A A A Frequencies -- 3149.2090 3150.6756 3174.2068 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3912 6.3833 6.5809 IR Inten -- 3.0258 0.7856 7.6444 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.04 -0.01 0.04 -0.04 0.00 0.00 0.00 2 6 0.01 -0.01 0.01 0.01 -0.01 0.02 0.00 0.00 0.00 3 1 -0.04 -0.30 0.02 -0.04 -0.29 0.02 0.01 0.05 -0.01 4 1 0.15 -0.17 0.51 0.14 -0.16 0.47 0.00 0.00 -0.01 5 1 -0.13 0.12 -0.17 -0.19 0.17 -0.25 0.04 -0.03 0.05 6 6 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 7 6 -0.01 -0.04 -0.05 0.01 0.03 0.04 0.00 0.00 0.00 8 1 -0.14 -0.13 -0.19 0.18 0.16 0.23 0.03 0.03 0.04 9 1 -0.04 0.31 0.02 0.03 -0.27 -0.02 0.01 -0.05 -0.01 10 1 0.16 0.18 0.54 -0.13 -0.15 -0.44 0.00 0.00 -0.02 11 6 0.00 0.00 0.01 -0.01 0.00 -0.02 0.03 0.01 0.06 12 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 -0.01 0.06 13 1 -0.03 -0.03 -0.04 0.08 0.08 0.11 -0.28 -0.30 -0.40 14 1 -0.01 0.02 -0.03 0.02 -0.08 0.12 -0.05 0.22 -0.33 15 1 0.00 -0.01 -0.02 -0.02 -0.08 -0.12 -0.05 -0.22 -0.33 16 1 -0.02 0.02 -0.03 -0.08 0.09 -0.11 -0.28 0.30 -0.40 37 38 39 A A A Frequencies -- 3174.5881 3183.4507 3187.2395 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4430 6.4835 6.2887 IR Inten -- 12.3774 42.1937 18.2882 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.02 0.00 0.02 -0.02 0.00 0.00 0.00 2 6 0.03 -0.02 0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 3 1 0.03 0.21 -0.02 -0.01 -0.09 0.00 0.01 0.07 -0.01 4 1 -0.08 0.08 -0.26 0.07 -0.07 0.22 0.02 -0.03 0.06 5 1 -0.33 0.29 -0.42 0.35 -0.31 0.45 0.04 -0.04 0.06 6 6 -0.03 -0.02 -0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 7 6 -0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 8 1 0.33 0.29 0.42 0.35 0.31 0.45 0.04 0.04 0.06 9 1 -0.03 0.21 0.02 -0.01 0.09 0.00 0.01 -0.07 -0.01 10 1 0.08 0.08 0.25 0.07 0.07 0.22 0.02 0.03 0.06 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.02 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.02 13 1 -0.01 -0.01 -0.01 0.05 0.05 0.07 -0.19 -0.18 -0.29 14 1 0.00 0.02 -0.03 -0.01 0.02 -0.04 0.09 -0.28 0.49 15 1 0.00 0.01 0.02 -0.01 -0.02 -0.04 0.09 0.28 0.49 16 1 0.00 0.00 0.00 0.05 -0.05 0.07 -0.19 0.18 -0.29 40 41 42 A A A Frequencies -- 3195.9112 3197.8704 3198.5680 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3292 6.3560 6.3320 IR Inten -- 2.1510 4.4539 40.7016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.02 -0.01 -0.04 -0.02 -0.01 -0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.05 0.45 -0.07 0.06 0.60 -0.09 0.04 0.39 -0.06 4 1 0.07 -0.10 0.25 0.08 -0.12 0.29 0.07 -0.09 0.22 5 1 0.01 -0.01 0.02 -0.02 0.02 -0.03 0.02 -0.02 0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 -0.03 0.02 -0.01 0.04 -0.02 0.01 -0.02 0.01 8 1 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 -0.02 -0.02 -0.03 9 1 -0.05 0.47 0.07 0.07 -0.61 -0.09 -0.04 0.35 0.05 10 1 -0.07 -0.11 -0.26 0.09 0.13 0.29 -0.06 -0.08 -0.20 11 6 0.01 0.03 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.00 12 6 -0.01 0.03 0.01 0.00 0.01 0.00 0.01 -0.03 0.00 13 1 -0.14 -0.14 -0.21 0.03 0.03 0.05 0.19 0.18 0.27 14 1 0.05 -0.17 0.29 -0.01 0.02 -0.04 -0.06 0.20 -0.35 15 1 -0.05 -0.16 -0.29 -0.01 -0.04 -0.07 0.06 0.19 0.34 16 1 0.14 -0.14 0.21 0.05 -0.05 0.07 -0.18 0.18 -0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.38545 467.75853 735.42920 X 0.99964 0.00006 0.02693 Y -0.00006 1.00000 0.00000 Z -0.02693 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18517 0.11777 Rotational constants (GHZ): 4.37635 3.85828 2.45400 1 imaginary frequencies ignored. Zero-point vibrational energy 371823.7 (Joules/Mol) 88.86799 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.88 354.83 391.84 560.37 607.32 (Kelvin) 728.00 905.85 986.18 1049.54 1175.15 1260.86 1318.16 1328.31 1350.20 1416.27 1427.97 1505.54 1566.10 1583.52 1584.25 1684.29 1738.51 1824.40 1947.62 1972.29 2004.30 2007.94 2135.23 2216.54 2431.16 2475.36 4524.48 4531.00 4533.11 4566.97 4567.52 4580.27 4585.72 4598.20 4601.02 4602.02 Zero-point correction= 0.141620 (Hartree/Particle) Thermal correction to Energy= 0.147797 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112360 Sum of electronic and zero-point Energies= 0.253275 Sum of electronic and thermal Energies= 0.259452 Sum of electronic and thermal Enthalpies= 0.260396 Sum of electronic and thermal Free Energies= 0.224014 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.744 23.886 76.572 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.925 10.990 Vibration 1 0.617 1.906 2.707 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.757 1.493 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.208070D-51 -51.681791 -119.001722 Total V=0 0.287620D+14 13.458819 30.990077 Vib (Bot) 0.527998D-64 -64.277368 -148.004109 Vib (Bot) 1 0.137798D+01 0.139243 0.320619 Vib (Bot) 2 0.792651D+00 -0.100918 -0.232372 Vib (Bot) 3 0.708767D+00 -0.149497 -0.344229 Vib (Bot) 4 0.461127D+00 -0.336180 -0.774082 Vib (Bot) 5 0.415313D+00 -0.381625 -0.878723 Vib (Bot) 6 0.323088D+00 -0.490679 -1.129831 Vib (V=0) 0.729865D+01 0.863243 1.987689 Vib (V=0) 1 0.196589D+01 0.293559 0.675945 Vib (V=0) 2 0.143717D+01 0.157509 0.362679 Vib (V=0) 3 0.136738D+01 0.135890 0.312897 Vib (V=0) 4 0.118017D+01 0.071946 0.165663 Vib (V=0) 5 0.114999D+01 0.060693 0.139752 Vib (V=0) 6 0.109530D+01 0.039534 0.091031 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134828D+06 5.129779 11.811754 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036799 0.000000871 0.000017867 2 6 -0.000031659 -0.000043176 0.000011666 3 1 0.000003205 0.000007691 -0.000006862 4 1 -0.000006234 0.000011182 0.000002325 5 1 -0.000009054 0.000005638 -0.000003533 6 6 0.000033880 0.000011531 -0.000064875 7 6 -0.000037374 0.000008543 0.000045069 8 1 0.000008398 -0.000005252 -0.000000345 9 1 -0.000007054 -0.000006754 0.000012213 10 1 0.000004193 -0.000005268 -0.000007951 11 6 0.000007446 0.000019738 0.000004510 12 6 -0.000010108 -0.000008059 -0.000011385 13 1 0.000003151 0.000004424 -0.000000887 14 1 0.000005871 -0.000004333 -0.000002323 15 1 -0.000002006 0.000006573 -0.000003081 16 1 0.000000547 -0.000003350 0.000007593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064875 RMS 0.000017974 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062247 RMS 0.000009991 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09595 0.00173 0.01117 0.01185 0.01221 Eigenvalues --- 0.01774 0.02022 0.02445 0.02949 0.03090 Eigenvalues --- 0.03322 0.03446 0.03589 0.04541 0.04689 Eigenvalues --- 0.04858 0.05282 0.05369 0.05525 0.06490 Eigenvalues --- 0.06678 0.06759 0.08098 0.10014 0.11567 Eigenvalues --- 0.11661 0.13401 0.15900 0.34582 0.34606 Eigenvalues --- 0.34658 0.34681 0.35458 0.36050 0.36505 Eigenvalues --- 0.36920 0.37148 0.37438 0.46857 0.60908 Eigenvalues --- 0.61219 0.72707 Eigenvectors required to have negative eigenvalues: R11 R4 D43 D39 R12 1 0.57810 0.57789 -0.17506 0.17501 -0.15643 D4 D21 D24 D3 R6 1 -0.15250 0.15249 0.14058 -0.14058 0.13472 Angle between quadratic step and forces= 68.86 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017622 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61141 -0.00004 0.00000 -0.00007 -0.00007 2.61134 R2 2.07659 0.00000 0.00000 0.00001 0.00001 2.07659 R3 2.08011 0.00001 0.00000 0.00003 0.00003 2.08015 R4 4.00497 -0.00001 0.00000 -0.00014 -0.00014 4.00483 R5 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R6 2.64083 -0.00001 0.00000 0.00002 0.00002 2.64085 R7 2.61125 0.00006 0.00000 0.00009 0.00009 2.61134 R8 2.08218 0.00001 0.00000 0.00000 0.00000 2.08218 R9 2.07660 0.00001 0.00000 -0.00001 -0.00001 2.07659 R10 2.08016 0.00000 0.00000 -0.00001 -0.00001 2.08015 R11 4.00463 -0.00001 0.00000 0.00020 0.00020 4.00483 R12 2.61337 -0.00002 0.00000 -0.00004 -0.00004 2.61333 R13 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R14 2.07799 0.00001 0.00000 0.00002 0.00002 2.07801 R15 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07801 R16 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 A1 2.09444 -0.00001 0.00000 -0.00006 -0.00006 2.09438 A2 2.11614 0.00000 0.00000 0.00001 0.00001 2.11615 A3 1.73390 0.00000 0.00000 -0.00011 -0.00011 1.73379 A4 2.00266 0.00000 0.00000 -0.00001 -0.00001 2.00265 A5 1.77377 0.00001 0.00000 0.00015 0.00015 1.77392 A6 1.55094 0.00000 0.00000 0.00014 0.00014 1.55107 A7 2.08822 -0.00001 0.00000 -0.00002 -0.00002 2.08820 A8 2.11504 0.00001 0.00000 0.00002 0.00002 2.11507 A9 2.06631 0.00000 0.00000 0.00004 0.00004 2.06635 A10 2.11521 -0.00002 0.00000 -0.00014 -0.00014 2.11507 A11 2.06631 0.00001 0.00000 0.00004 0.00004 2.06635 A12 2.08813 0.00001 0.00000 0.00007 0.00007 2.08820 A13 2.09420 0.00001 0.00000 0.00018 0.00018 2.09438 A14 2.11626 -0.00001 0.00000 -0.00011 -0.00011 2.11615 A15 1.73384 0.00000 0.00000 -0.00005 -0.00005 1.73379 A16 2.00262 0.00000 0.00000 0.00003 0.00003 2.00265 A17 1.77409 -0.00001 0.00000 -0.00016 -0.00016 1.77392 A18 1.55112 0.00000 0.00000 -0.00004 -0.00004 1.55107 A19 1.91885 0.00001 0.00000 0.00000 0.00000 1.91884 A20 1.57395 0.00000 0.00000 -0.00007 -0.00007 1.57387 A21 1.58570 0.00000 0.00000 0.00007 0.00007 1.58578 A22 2.09423 -0.00001 0.00000 0.00000 0.00000 2.09424 A23 2.09456 0.00000 0.00000 -0.00001 -0.00001 2.09455 A24 2.01199 0.00000 0.00000 0.00001 0.00001 2.01199 A25 1.91890 0.00000 0.00000 -0.00005 -0.00005 1.91884 A26 1.58599 0.00000 0.00000 -0.00021 -0.00021 1.58578 A27 1.57377 0.00000 0.00000 0.00010 0.00010 1.57387 A28 2.09454 0.00000 0.00000 0.00002 0.00002 2.09455 A29 2.09417 0.00000 0.00000 0.00007 0.00007 2.09424 A30 2.01202 0.00000 0.00000 -0.00002 -0.00002 2.01199 D1 0.01127 0.00000 0.00000 -0.00004 -0.00004 0.01123 D2 -2.95095 -0.00001 0.00000 -0.00031 -0.00031 -2.95126 D3 -2.71666 0.00001 0.00000 0.00014 0.00014 -2.71651 D4 0.60431 0.00000 0.00000 -0.00013 -0.00013 0.60419 D5 1.91935 0.00000 0.00000 0.00005 0.00005 1.91940 D6 -1.04286 0.00000 0.00000 -0.00022 -0.00022 -1.04308 D7 0.90439 0.00001 0.00000 0.00036 0.00036 0.90475 D8 3.03720 0.00001 0.00000 0.00033 0.00033 3.03753 D9 -1.23389 0.00001 0.00000 0.00033 0.00033 -1.23356 D10 3.05906 0.00000 0.00000 0.00030 0.00030 3.05936 D11 -1.09132 0.00000 0.00000 0.00027 0.00027 -1.09105 D12 0.92077 0.00000 0.00000 0.00028 0.00028 0.92105 D13 -1.21621 0.00001 0.00000 0.00033 0.00033 -1.21588 D14 0.91660 0.00000 0.00000 0.00030 0.00030 0.91690 D15 2.92869 0.00000 0.00000 0.00031 0.00031 2.92900 D16 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D17 2.96479 0.00000 0.00000 -0.00012 -0.00012 2.96467 D18 -2.96443 0.00000 0.00000 -0.00023 -0.00023 -2.96467 D19 0.00038 -0.00001 0.00000 -0.00038 -0.00038 0.00000 D20 2.95138 -0.00001 0.00000 -0.00013 -0.00013 2.95126 D21 -0.60433 0.00000 0.00000 0.00014 0.00014 -0.60419 D22 1.04305 0.00000 0.00000 0.00004 0.00004 1.04308 D23 -0.01126 0.00000 0.00000 0.00003 0.00003 -0.01123 D24 2.71621 0.00001 0.00000 0.00030 0.00030 2.71651 D25 -1.91959 0.00000 0.00000 0.00019 0.00019 -1.91940 D26 -0.90484 0.00000 0.00000 0.00010 0.00010 -0.90475 D27 1.23355 0.00000 0.00000 0.00001 0.00001 1.23356 D28 -3.03751 0.00000 0.00000 -0.00001 -0.00001 -3.03753 D29 -3.05934 0.00000 0.00000 -0.00002 -0.00002 -3.05936 D30 -0.92095 0.00000 0.00000 -0.00011 -0.00011 -0.92105 D31 1.09118 0.00000 0.00000 -0.00013 -0.00013 1.09105 D32 1.21591 0.00000 0.00000 -0.00003 -0.00003 1.21588 D33 -2.92888 0.00000 0.00000 -0.00011 -0.00011 -2.92900 D34 -0.91676 0.00000 0.00000 -0.00014 -0.00014 -0.91690 D35 0.00027 0.00000 0.00000 -0.00027 -0.00027 0.00000 D36 -1.80079 0.00000 0.00000 0.00002 0.00002 -1.80077 D37 1.78576 0.00000 0.00000 -0.00014 -0.00014 1.78562 D38 -1.78544 0.00000 0.00000 -0.00018 -0.00018 -1.78562 D39 2.69668 0.00000 0.00000 0.00011 0.00011 2.69679 D40 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D41 1.80095 0.00000 0.00000 -0.00018 -0.00018 1.80077 D42 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D43 -2.69674 0.00000 0.00000 -0.00005 -0.00005 -2.69679 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000559 0.001800 YES RMS Displacement 0.000176 0.001200 YES Predicted change in Energy=-2.413888D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1007 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1193 -DE/DX = 0.0 ! ! R5 R(2,5) 1.1018 -DE/DX = 0.0 ! ! R6 R(2,6) 1.3975 -DE/DX = 0.0 ! ! R7 R(6,7) 1.3818 -DE/DX = 0.0001 ! ! R8 R(6,8) 1.1018 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0989 -DE/DX = 0.0 ! ! R10 R(7,10) 1.1008 -DE/DX = 0.0 ! ! R11 R(7,12) 2.1192 -DE/DX = 0.0 ! ! R12 R(11,12) 1.3829 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1002 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0996 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0996 -DE/DX = 0.0 ! ! R16 R(12,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0028 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.2457 -DE/DX = 0.0 ! ! A3 A(2,1,11) 99.3452 -DE/DX = 0.0 ! ! A4 A(3,1,4) 114.7438 -DE/DX = 0.0 ! ! A5 A(3,1,11) 101.6296 -DE/DX = 0.0 ! ! A6 A(4,1,11) 88.8621 -DE/DX = 0.0 ! ! A7 A(1,2,5) 119.6463 -DE/DX = 0.0 ! ! A8 A(1,2,6) 121.1831 -DE/DX = 0.0 ! ! A9 A(5,2,6) 118.3906 -DE/DX = 0.0 ! ! A10 A(2,6,7) 121.1923 -DE/DX = 0.0 ! ! A11 A(2,6,8) 118.3907 -DE/DX = 0.0 ! ! A12 A(7,6,8) 119.6409 -DE/DX = 0.0 ! ! A13 A(6,7,9) 119.9891 -DE/DX = 0.0 ! ! A14 A(6,7,10) 121.2528 -DE/DX = 0.0 ! ! A15 A(6,7,12) 99.3416 -DE/DX = 0.0 ! ! A16 A(9,7,10) 114.7415 -DE/DX = 0.0 ! ! A17 A(9,7,12) 101.6477 -DE/DX = 0.0 ! ! A18 A(10,7,12) 88.8725 -DE/DX = 0.0 ! ! A19 A(1,11,12) 109.9417 -DE/DX = 0.0 ! ! A20 A(1,11,13) 90.1804 -DE/DX = 0.0 ! ! A21 A(1,11,14) 90.8542 -DE/DX = 0.0 ! ! A22 A(12,11,13) 119.9908 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.0096 -DE/DX = 0.0 ! ! A24 A(13,11,14) 115.2783 -DE/DX = 0.0 ! ! A25 A(7,12,11) 109.9446 -DE/DX = 0.0 ! ! A26 A(7,12,15) 90.8703 -DE/DX = 0.0 ! ! A27 A(7,12,16) 90.1705 -DE/DX = 0.0 ! ! A28 A(11,12,15) 120.0081 -DE/DX = 0.0 ! ! A29 A(11,12,16) 119.9868 -DE/DX = 0.0 ! ! A30 A(15,12,16) 115.2801 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 0.6456 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -169.0768 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -155.653 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 34.6246 -DE/DX = 0.0 ! ! D5 D(11,1,2,5) 109.9709 -DE/DX = 0.0 ! ! D6 D(11,1,2,6) -59.7515 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) 51.8177 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) 174.0186 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) -70.6969 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) 175.2711 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) -62.5279 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) 52.7565 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) -69.6838 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) 52.5171 -DE/DX = 0.0 ! ! D15 D(4,1,11,14) 167.8016 -DE/DX = 0.0 ! ! D16 D(1,2,6,7) -0.0017 -DE/DX = 0.0 ! ! D17 D(1,2,6,8) 169.8698 -DE/DX = 0.0 ! ! D18 D(5,2,6,7) -169.8496 -DE/DX = 0.0 ! ! D19 D(5,2,6,8) 0.0219 -DE/DX = 0.0 ! ! D20 D(2,6,7,9) 169.1019 -DE/DX = 0.0 ! ! D21 D(2,6,7,10) -34.6255 -DE/DX = 0.0 ! ! D22 D(2,6,7,12) 59.7623 -DE/DX = 0.0 ! ! D23 D(8,6,7,9) -0.645 -DE/DX = 0.0 ! ! D24 D(8,6,7,10) 155.6276 -DE/DX = 0.0 ! ! D25 D(8,6,7,12) -109.9846 -DE/DX = 0.0 ! ! D26 D(6,7,12,11) -51.8437 -DE/DX = 0.0 ! ! D27 D(6,7,12,15) 70.6771 -DE/DX = 0.0 ! ! D28 D(6,7,12,16) -174.0367 -DE/DX = 0.0 ! ! D29 D(9,7,12,11) -175.2872 -DE/DX = 0.0 ! ! D30 D(9,7,12,15) -52.7664 -DE/DX = 0.0 ! ! D31 D(9,7,12,16) 62.5199 -DE/DX = 0.0 ! ! D32 D(10,7,12,11) 69.6666 -DE/DX = 0.0 ! ! D33 D(10,7,12,15) -167.8126 -DE/DX = 0.0 ! ! D34 D(10,7,12,16) -52.5264 -DE/DX = 0.0 ! ! D35 D(1,11,12,7) 0.0154 -DE/DX = 0.0 ! ! D36 D(1,11,12,15) -103.1777 -DE/DX = 0.0 ! ! D37 D(1,11,12,16) 102.3166 -DE/DX = 0.0 ! ! D38 D(13,11,12,7) -102.2983 -DE/DX = 0.0 ! ! D39 D(13,11,12,15) 154.5086 -DE/DX = 0.0 ! ! D40 D(13,11,12,16) 0.0028 -DE/DX = 0.0 ! ! D41 D(14,11,12,7) 103.187 -DE/DX = 0.0 ! ! D42 D(14,11,12,15) -0.0061 -DE/DX = 0.0 ! ! D43 D(14,11,12,16) -154.5119 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RAM1|ZDO|C6H10|PEW11|20-Mar-2014|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Hessi an_TS_OPTFREQ||0,1|C,-0.1787735566,-1.3115642962,-1.5111101533|C,1.069 3225604,-0.7200908865,-1.4658029347|H,-0.4369293071,-1.9872524931,-2.3 383605935|H,-1.042029857,-0.8634339547,-0.9957306182|H,1.7974203633,-0 .9216741333,-2.2678661444|C,1.5081108806,-0.0428647041,-0.3248625657|C ,0.7095333412,0.0592892837,0.7981885123|H,2.5651195569,0.2636557249,-0 .2716139257|H,1.1323201565,0.4345914006,1.7405043697|H,-0.3841556067,0 .1519278893,0.7147462995|C,0.0255344574,-2.6703286165,0.1024625319|C,0 .4600827341,-2.00006775,1.2313705458|H,-1.0333679653,-2.9522161423,0.0 037170856|H,0.7303707142,-3.2813588178,-0.4797911645|H,1.510541324,-2. 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 21:06:43 2014.