Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5996. 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 17-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_frozencoordinates_s econdstep_optfreq.chk Default route: MaxDisk=10GB ------------------------------------------------------- # opt=(ts,modredundant) freq hf/3-21g geom=connectivity ------------------------------------------------------- 1/5=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------------------------------- Chair TS - Frozen Coordinate Optimisation + Frequency Analysis -------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.4491 -0.00413 -0.31119 H -1.80495 -0.00121 -1.32668 C -1.08449 1.21045 0.2526 H -1.37531 2.12959 -0.22081 H -0.9227 1.27597 1.31134 C -1.10536 -1.207 0.25262 H -0.90754 -1.27358 1.3044 H -1.37466 -2.12989 -0.22539 C 1.44882 -0.00372 0.31119 H 1.80468 -0.00102 1.32668 C 1.1056 -1.20679 -0.25256 H 1.37615 -2.12942 0.2255 H 0.90812 -1.27437 -1.30436 C 1.08431 1.21082 -0.25269 H 0.92305 1.2762 -1.31151 H 1.37444 2.12997 0.22103 Add virtual bond connecting atoms C11 and C6 Dist= 4.29D+00. Add virtual bond connecting atoms C14 and C3 Dist= 4.21D+00. The following ModRedundant input section has been read: B 6 11 D B 3 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.3878 estimate D2E/DX2 ! ! R3 R(1,6) 1.3722 estimate D2E/DX2 ! ! R4 R(3,4) 1.074 estimate D2E/DX2 ! ! R5 R(3,5) 1.073 estimate D2E/DX2 ! ! R6 R(3,14) 2.2269 calc D2E/DXDY, step= 0.0026 ! ! R7 R(6,7) 1.0723 estimate D2E/DX2 ! ! R8 R(6,8) 1.0737 estimate D2E/DX2 ! ! R9 R(6,11) 2.2679 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.076 estimate D2E/DX2 ! ! R11 R(9,11) 1.3722 estimate D2E/DX2 ! ! R12 R(9,14) 1.3878 estimate D2E/DX2 ! ! R13 R(11,12) 1.0738 estimate D2E/DX2 ! ! R14 R(11,13) 1.0723 estimate D2E/DX2 ! ! R15 R(14,15) 1.073 estimate D2E/DX2 ! ! R16 R(14,16) 1.074 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.8978 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.2283 estimate D2E/DX2 ! ! A3 A(3,1,6) 122.3064 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.9183 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.5969 estimate D2E/DX2 ! ! A6 A(1,3,14) 99.4297 estimate D2E/DX2 ! ! A7 A(4,3,5) 115.0548 estimate D2E/DX2 ! ! A8 A(4,3,14) 99.4131 estimate D2E/DX2 ! ! A9 A(5,3,14) 94.4176 estimate D2E/DX2 ! ! A10 A(1,6,7) 120.2429 estimate D2E/DX2 ! ! A11 A(1,6,8) 120.5136 estimate D2E/DX2 ! ! A12 A(1,6,11) 98.7783 estimate D2E/DX2 ! ! A13 A(7,6,8) 115.4417 estimate D2E/DX2 ! ! A14 A(7,6,11) 92.2148 estimate D2E/DX2 ! ! A15 A(8,6,11) 98.3624 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.205 estimate D2E/DX2 ! ! A17 A(10,9,14) 117.9121 estimate D2E/DX2 ! ! A18 A(11,9,14) 122.3215 estimate D2E/DX2 ! ! A19 A(6,11,9) 98.7664 estimate D2E/DX2 ! ! A20 A(6,11,12) 98.4176 estimate D2E/DX2 ! ! A21 A(6,11,13) 92.2319 estimate D2E/DX2 ! ! A22 A(9,11,12) 120.491 estimate D2E/DX2 ! ! A23 A(9,11,13) 120.2839 estimate D2E/DX2 ! ! A24 A(12,11,13) 115.4007 estimate D2E/DX2 ! ! A25 A(3,14,9) 99.408 estimate D2E/DX2 ! ! A26 A(3,14,15) 94.4478 estimate D2E/DX2 ! ! A27 A(3,14,16) 99.3904 estimate D2E/DX2 ! ! A28 A(9,14,15) 119.5861 estimate D2E/DX2 ! ! A29 A(9,14,16) 119.9222 estimate D2E/DX2 ! ! A30 A(15,14,16) 115.0689 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 14.6132 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 167.3329 estimate D2E/DX2 ! ! D3 D(2,1,3,14) -92.0565 estimate D2E/DX2 ! ! D4 D(6,1,3,4) -179.9269 estimate D2E/DX2 ! ! D5 D(6,1,3,5) -27.2072 estimate D2E/DX2 ! ! D6 D(6,1,3,14) 73.4034 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -169.5911 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -12.5449 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 92.6333 estimate D2E/DX2 ! ! D10 D(3,1,6,7) 24.9948 estimate D2E/DX2 ! ! D11 D(3,1,6,8) -177.959 estimate D2E/DX2 ! ! D12 D(3,1,6,11) -72.7808 estimate D2E/DX2 ! ! D13 D(1,3,14,9) -54.9695 estimate D2E/DX2 ! ! D14 D(1,3,14,15) 66.0188 estimate D2E/DX2 ! ! D15 D(1,3,14,16) -177.6459 estimate D2E/DX2 ! ! D16 D(4,3,14,9) -177.6553 estimate D2E/DX2 ! ! D17 D(4,3,14,15) -56.6669 estimate D2E/DX2 ! ! D18 D(4,3,14,16) 59.6683 estimate D2E/DX2 ! ! D19 D(5,3,14,9) 66.0268 estimate D2E/DX2 ! ! D20 D(5,3,14,15) -172.9849 estimate D2E/DX2 ! ! D21 D(5,3,14,16) -56.6496 estimate D2E/DX2 ! ! D22 D(1,6,11,9) 54.992 estimate D2E/DX2 ! ! D23 D(1,6,11,12) 177.7991 estimate D2E/DX2 ! ! D24 D(1,6,11,13) -66.1153 estimate D2E/DX2 ! ! D25 D(7,6,11,9) -66.0716 estimate D2E/DX2 ! ! D26 D(7,6,11,12) 56.7354 estimate D2E/DX2 ! ! D27 D(7,6,11,13) 172.8211 estimate D2E/DX2 ! ! D28 D(8,6,11,9) 177.8106 estimate D2E/DX2 ! ! D29 D(8,6,11,12) -59.3824 estimate D2E/DX2 ! ! D30 D(8,6,11,13) 56.7033 estimate D2E/DX2 ! ! D31 D(10,9,11,6) 92.643 estimate D2E/DX2 ! ! D32 D(10,9,11,12) -12.5868 estimate D2E/DX2 ! ! D33 D(10,9,11,13) -169.5588 estimate D2E/DX2 ! ! D34 D(14,9,11,6) -72.8007 estimate D2E/DX2 ! ! D35 D(14,9,11,12) -178.0304 estimate D2E/DX2 ! ! D36 D(14,9,11,13) 24.9975 estimate D2E/DX2 ! ! D37 D(10,9,14,3) -92.0662 estimate D2E/DX2 ! ! D38 D(10,9,14,15) 167.3038 estimate D2E/DX2 ! ! D39 D(10,9,14,16) 14.5635 estimate D2E/DX2 ! ! D40 D(11,9,14,3) 73.418 estimate D2E/DX2 ! ! D41 D(11,9,14,15) -27.212 estimate D2E/DX2 ! ! D42 D(11,9,14,16) -179.9523 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.449097 -0.004131 -0.311191 2 1 0 -1.804954 -0.001206 -1.326681 3 6 0 -1.084488 1.210446 0.252605 4 1 0 -1.375309 2.129594 -0.220814 5 1 0 -0.922695 1.275971 1.311340 6 6 0 -1.105355 -1.206998 0.252616 7 1 0 -0.907537 -1.273584 1.304402 8 1 0 -1.374657 -2.129885 -0.225388 9 6 0 1.448820 -0.003719 0.311186 10 1 0 1.804682 -0.001017 1.326676 11 6 0 1.105598 -1.206794 -0.252558 12 1 0 1.376148 -2.129422 0.225495 13 1 0 0.908117 -1.274375 -1.304361 14 6 0 1.084308 1.210822 -0.252688 15 1 0 0.923051 1.276201 -1.311511 16 1 0 1.374441 2.129967 0.221032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076040 0.000000 3 C 1.387806 2.116912 0.000000 4 H 2.136913 2.438821 1.074028 0.000000 5 H 2.132690 3.060836 1.073028 1.811360 0.000000 6 C 1.372197 2.106549 2.417534 3.380807 2.705438 7 H 2.124838 3.057270 2.703330 3.758552 2.549609 8 H 2.128787 2.435011 3.386811 4.259482 3.763729 9 C 2.963997 3.642754 2.809853 3.579072 2.874369 10 H 3.642759 4.479930 3.311884 4.128749 3.011564 11 C 2.824235 3.328437 3.300714 4.157811 3.567054 12 H 3.575878 4.130129 4.148516 5.090081 4.249757 13 H 2.855934 2.997034 3.545271 4.239707 4.086321 14 C 2.810281 3.312146 2.226880 2.625809 2.545288 15 H 2.875235 3.012309 2.545779 2.683348 3.207199 16 H 3.579107 4.128664 2.625423 2.785023 2.682334 6 7 8 9 10 6 C 0.000000 7 H 1.072296 0.000000 8 H 1.073654 1.814307 0.000000 9 C 2.824025 2.855075 3.574985 0.000000 10 H 3.328109 2.996006 4.129065 1.076041 0.000000 11 C 2.267931 2.545839 2.646602 1.372224 2.106323 12 H 2.647538 2.666780 2.787513 2.128670 2.434409 13 H 2.546131 3.178402 2.665922 2.125303 3.057388 14 C 3.300880 3.544609 4.148203 1.387780 2.117046 15 H 3.567519 4.086007 4.249770 2.132551 3.060815 16 H 4.157610 4.238546 5.089516 2.136885 2.438985 11 12 13 14 15 11 C 0.000000 12 H 1.073767 0.000000 13 H 1.072312 1.814006 0.000000 14 C 2.417710 3.386896 2.704304 0.000000 15 H 2.705544 3.763768 2.550629 1.073026 0.000000 16 H 3.380908 4.259391 3.759497 1.073971 1.811452 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 1.449097 -0.004131 0.311191 2 1 0 1.804954 -0.001206 1.326681 3 6 0 1.084488 1.210446 -0.252605 4 1 0 1.375309 2.129594 0.220814 5 1 0 0.922695 1.275971 -1.311340 6 6 0 1.105355 -1.206998 -0.252616 7 1 0 0.907537 -1.273584 -1.304402 8 1 0 1.374657 -2.129885 0.225388 9 6 0 -1.448820 -0.003719 -0.311186 10 1 0 -1.804682 -0.001017 -1.326676 11 6 0 -1.105598 -1.206794 0.252558 12 1 0 -1.376148 -2.129422 -0.225495 13 1 0 -0.908117 -1.274375 1.304361 14 6 0 -1.084308 1.210822 0.252688 15 1 0 -0.923051 1.276201 1.311511 16 1 0 -1.374441 2.129967 -0.221032 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5533460 3.5706214 2.2920484 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6515228876 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724491. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.613175804 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0023 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17191 -11.17116 -11.16853 -11.16778 -11.15372 Alpha occ. eigenvalues -- -11.15369 -1.08721 -1.04110 -0.93695 -0.88120 Alpha occ. eigenvalues -- -0.75684 -0.74718 -0.65280 -0.63822 -0.60267 Alpha occ. eigenvalues -- -0.58037 -0.52982 -0.51461 -0.50319 -0.49469 Alpha occ. eigenvalues -- -0.47849 -0.30809 -0.29270 Alpha virt. eigenvalues -- 0.14738 0.17463 0.28218 0.28792 0.31419 Alpha virt. eigenvalues -- 0.31514 0.32680 0.32956 0.37647 0.38222 Alpha virt. eigenvalues -- 0.38718 0.38799 0.41703 0.53985 0.54093 Alpha virt. eigenvalues -- 0.58441 0.58899 0.87232 0.87939 0.88610 Alpha virt. eigenvalues -- 0.93137 0.98439 1.00170 1.05597 1.07024 Alpha virt. eigenvalues -- 1.07171 1.08014 1.11138 1.13492 1.17600 Alpha virt. eigenvalues -- 1.23678 1.30132 1.30501 1.31656 1.34056 Alpha virt. eigenvalues -- 1.34830 1.38040 1.40314 1.40813 1.43279 Alpha virt. eigenvalues -- 1.46191 1.51605 1.60588 1.63991 1.66319 Alpha virt. eigenvalues -- 1.75513 1.84573 1.96488 2.21687 2.25472 Alpha virt. eigenvalues -- 2.63136 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266736 0.405441 0.428471 -0.046082 -0.051807 0.454137 2 H 0.405441 0.463191 -0.040286 -0.002085 0.002165 -0.040903 3 C 0.428471 -0.040286 5.290740 0.389466 0.396090 -0.104381 4 H -0.046082 -0.002085 0.389466 0.471855 -0.023632 0.003020 5 H -0.051807 0.002165 0.396090 -0.023632 0.470342 0.000689 6 C 0.454137 -0.040903 -0.104381 0.003020 0.000689 5.290701 7 H -0.052178 0.002189 0.000490 -0.000010 0.001806 0.398061 8 H -0.046813 -0.002088 0.002958 -0.000057 -0.000012 0.390764 9 C -0.035088 0.000026 -0.033454 0.000441 -0.003031 -0.030973 10 H 0.000027 0.000003 0.000173 -0.000006 0.000232 0.000069 11 C -0.030949 0.000070 -0.016101 0.000113 0.000289 0.078730 12 H 0.000396 -0.000005 0.000101 0.000000 -0.000004 -0.004852 13 H -0.003311 0.000244 0.000277 -0.000004 0.000003 -0.009475 14 C -0.033424 0.000171 0.113758 -0.006584 -0.010574 -0.016103 15 H -0.003023 0.000232 -0.010550 -0.000170 0.000445 0.000289 16 H 0.000441 -0.000006 -0.006586 0.000002 -0.000170 0.000113 7 8 9 10 11 12 1 C -0.052178 -0.046813 -0.035088 0.000027 -0.030949 0.000396 2 H 0.002189 -0.002088 0.000026 0.000003 0.000070 -0.000005 3 C 0.000490 0.002958 -0.033454 0.000173 -0.016101 0.000101 4 H -0.000010 -0.000057 0.000441 -0.000006 0.000113 0.000000 5 H 0.001806 -0.000012 -0.003031 0.000232 0.000289 -0.000004 6 C 0.398061 0.390764 -0.030973 0.000069 0.078730 -0.004852 7 H 0.467188 -0.023339 -0.003318 0.000245 -0.009478 -0.000199 8 H -0.023339 0.469484 0.000396 -0.000005 -0.004865 -0.000034 9 C -0.003318 0.000396 5.266692 0.405450 0.454185 -0.046843 10 H 0.000245 -0.000005 0.405450 0.463194 -0.040945 -0.002095 11 C -0.009478 -0.004865 0.454185 -0.040945 5.290694 0.390750 12 H -0.000199 -0.000034 -0.046843 -0.002095 0.390750 0.469676 13 H 0.000436 -0.000199 -0.052093 0.002189 0.398023 -0.023392 14 C 0.000277 0.000100 0.428434 -0.040265 -0.104330 0.002959 15 H 0.000003 -0.000004 -0.051825 0.002165 0.000685 -0.000012 16 H -0.000004 0.000000 -0.046088 -0.002083 0.003018 -0.000057 13 14 15 16 1 C -0.003311 -0.033424 -0.003023 0.000441 2 H 0.000244 0.000171 0.000232 -0.000006 3 C 0.000277 0.113758 -0.010550 -0.006586 4 H -0.000004 -0.006584 -0.000170 0.000002 5 H 0.000003 -0.010574 0.000445 -0.000170 6 C -0.009475 -0.016103 0.000289 0.000113 7 H 0.000436 0.000277 0.000003 -0.000004 8 H -0.000199 0.000100 -0.000004 0.000000 9 C -0.052093 0.428434 -0.051825 -0.046088 10 H 0.002189 -0.040265 0.002165 -0.002083 11 C 0.398023 -0.104330 0.000685 0.003018 12 H -0.023392 0.002959 -0.000012 -0.000057 13 H 0.467231 0.000490 0.001802 -0.000010 14 C 0.000490 5.290778 0.396107 0.389467 15 H 0.001802 0.396107 0.470291 -0.023617 16 H -0.000010 0.389467 -0.023617 0.471816 Mulliken charges: 1 1 C -0.252975 2 H 0.211639 3 C -0.411165 4 H 0.213733 5 H 0.217168 6 C -0.409885 7 H 0.217833 8 H 0.213714 9 C -0.252912 10 H 0.211653 11 C -0.409889 12 H 0.213613 13 H 0.217790 14 C -0.411263 15 H 0.217183 16 H 0.213763 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041335 3 C 0.019736 6 C 0.021662 9 C -0.041258 11 C 0.021513 14 C 0.019683 Electronic spatial extent (au): = 601.8216 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0008 Y= 0.0003 Z= -0.0001 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8664 YY= -35.6254 ZZ= -36.5484 XY= 0.0025 XZ= 1.8807 YZ= -0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1863 YY= 3.0547 ZZ= 2.1317 XY= 0.0025 XZ= 1.8807 YZ= -0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0050 YYY= -0.3346 ZZZ= 0.0007 XYY= -0.0017 XXY= 0.3788 XXZ= 0.0019 XZZ= -0.0021 YZZ= -0.0221 YYZ= 0.0030 XYZ= -0.0879 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -452.6750 YYYY= -307.8363 ZZZZ= -87.2229 XXXY= 0.0228 XXXZ= 13.6830 YYYX= 0.0073 YYYZ= -0.0150 ZZZX= 2.5820 ZZZY= -0.0023 XXYY= -117.8240 XXZZ= -80.2725 YYZZ= -68.7659 XXYZ= 0.0004 YYXZ= 4.1640 ZZXY= 0.0008 N-N= 2.266515228876D+02 E-N=-9.915553420117D+02 KE= 2.310918021656D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034525 0.000100960 -0.000110994 2 1 -0.000054012 -0.000023263 0.000031356 3 6 0.018489181 0.000002183 -0.004324895 4 1 0.000022079 0.000012886 -0.000009459 5 1 0.000006409 -0.000013547 0.000002729 6 6 0.007961430 0.000044991 -0.001749636 7 1 -0.000055870 -0.000065455 0.000015016 8 1 -0.000061700 -0.000069031 0.000009041 9 6 0.000029138 0.000050803 0.000062186 10 1 0.000039913 0.000013117 -0.000025006 11 6 -0.007853018 -0.000051238 0.001768713 12 1 -0.000021604 -0.000011151 0.000007825 13 1 0.000034259 0.000030245 -0.000010608 14 6 -0.018553788 -0.000076475 0.004323094 15 1 -0.000031589 0.000010879 0.000001807 16 1 0.000014647 0.000044096 0.000008830 ------------------------------------------------------------------- Cartesian Forces: Max 0.018553788 RMS 0.004219998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018277253 RMS 0.002180196 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071818 RMS(Int)= 0.00014024 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.448470 -0.004102 -0.311276 2 1 0 -1.804371 -0.001132 -1.326751 3 6 0 -1.083290 1.210406 0.252321 4 1 0 -1.373832 2.129598 -0.221185 5 1 0 -0.921450 1.275952 1.311047 6 6 0 -1.105243 -1.207031 0.252696 7 1 0 -0.907381 -1.273602 1.304475 8 1 0 -1.374871 -2.129880 -0.225198 9 6 0 1.448193 -0.003690 0.311271 10 1 0 1.804099 -0.000943 1.326745 11 6 0 1.105486 -1.206827 -0.252638 12 1 0 1.376361 -2.129417 0.225305 13 1 0 0.907962 -1.274394 -1.304433 14 6 0 1.083110 1.210782 -0.252404 15 1 0 0.921805 1.276181 -1.311218 16 1 0 1.372964 2.129970 0.221402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076040 0.000000 3 C 1.387815 2.116897 0.000000 4 H 2.136905 2.438780 1.074028 0.000000 5 H 2.132656 3.060796 1.073028 1.811380 0.000000 6 C 1.372190 2.106567 2.417537 3.380798 2.705381 7 H 2.124867 3.057306 2.703381 3.758588 2.549601 8 H 2.128793 2.435048 3.386821 4.259480 3.763685 9 C 2.962807 3.641743 2.808186 3.577465 2.872672 10 H 3.641748 4.479073 3.310403 4.127292 3.009871 11 C 2.823593 3.327865 3.299809 4.156891 3.566198 12 H 3.575550 4.129834 4.147895 5.089413 4.249153 13 H 2.855306 2.996405 3.544403 4.238770 4.085553 14 C 2.808613 3.310665 2.224418 2.623311 2.543007 15 H 2.873537 3.010616 2.543499 2.680755 3.205287 16 H 3.577500 4.127207 2.622925 2.782225 2.679741 6 7 8 9 10 6 C 0.000000 7 H 1.072296 0.000000 8 H 1.073654 1.814292 0.000000 9 C 2.823383 2.854446 3.574657 0.000000 10 H 3.327536 2.995377 4.128771 1.076041 0.000000 11 C 2.267748 2.545721 2.646686 1.372217 2.106340 12 H 2.647622 2.666928 2.787872 2.128676 2.434446 13 H 2.546013 3.178344 2.666070 2.125332 3.057424 14 C 3.299975 3.543740 4.147582 1.387789 2.117030 15 H 3.566664 4.085238 4.249166 2.132516 3.060775 16 H 4.156689 4.237609 5.088848 2.136877 2.438945 11 12 13 14 15 11 C 0.000000 12 H 1.073767 0.000000 13 H 1.072312 1.813991 0.000000 14 C 2.417713 3.386906 2.704356 0.000000 15 H 2.705487 3.763724 2.550621 1.073026 0.000000 16 H 3.380899 4.259390 3.759534 1.073971 1.811471 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 1.448470 -0.004094 0.311276 2 1 0 1.804371 -0.001125 1.326751 3 6 0 1.083291 1.210415 -0.252321 4 1 0 1.373835 2.129606 0.221185 5 1 0 0.921451 1.275960 -1.311047 6 6 0 1.105241 -1.207022 -0.252696 7 1 0 0.907380 -1.273594 -1.304475 8 1 0 1.374868 -2.129872 0.225198 9 6 0 -1.448193 -0.003679 -0.311271 10 1 0 -1.804099 -0.000932 -1.326745 11 6 0 -1.105487 -1.206817 0.252638 12 1 0 -1.376364 -2.129405 -0.225305 13 1 0 -0.907963 -1.274383 1.304433 14 6 0 -1.083108 1.210793 0.252404 15 1 0 -0.921804 1.276192 1.311219 16 1 0 -1.372962 2.129981 -0.221402 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5534264 3.5739075 2.2933904 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6901147718 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_frozencoordinates_secondstep_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000012 0.000001 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724491. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.613267064 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0023 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 -0.000086881 -0.000171557 -0.000105796 2 1 -0.000051985 -0.000030972 0.000029791 3 6 0.018690020 0.000127644 -0.004269411 4 1 -0.000020085 0.000014403 0.000009591 5 1 -0.000070848 -0.000002056 0.000019621 6 6 0.007776195 0.000183737 -0.001793576 7 1 -0.000042373 -0.000062088 0.000009342 8 1 -0.000047162 -0.000069375 -0.000001941 9 6 0.000150696 -0.000221761 0.000057044 10 1 0.000037911 0.000005403 -0.000023461 11 6 -0.007667823 0.000087568 0.001812621 12 1 -0.000036132 -0.000011514 0.000018835 13 1 0.000020702 0.000033606 -0.000004934 14 6 -0.018754660 0.000048940 0.004267488 15 1 0.000045577 0.000022391 -0.000015018 16 1 0.000056848 0.000045632 -0.000010198 ------------------------------------------------------------------- Cartesian Forces: Max 0.018754660 RMS 0.004241367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018226651 RMS 0.002169255 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00072039 RMS(Int)= 0.00014009 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.448462 -0.004161 -0.311276 2 1 0 -1.804365 -0.001280 -1.326750 3 6 0 -1.084375 1.210486 0.252686 4 1 0 -1.375517 2.129591 -0.220621 5 1 0 -0.922536 1.275991 1.311415 6 6 0 -1.104156 -1.206964 0.252336 7 1 0 -0.906289 -1.273564 1.304112 8 1 0 -1.373174 -2.129890 -0.225753 9 6 0 1.448185 -0.003749 0.311271 10 1 0 1.804092 -0.001092 1.326745 11 6 0 1.104398 -1.206761 -0.252279 12 1 0 1.374665 -2.129427 0.225861 13 1 0 0.906869 -1.274356 -1.304071 14 6 0 1.084195 1.210862 -0.252769 15 1 0 0.922892 1.276220 -1.311586 16 1 0 1.374649 2.129963 0.220839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076040 0.000000 3 C 1.387797 2.116928 0.000000 4 H 2.136921 2.438861 1.074028 0.000000 5 H 2.132724 3.060875 1.073028 1.811341 0.000000 6 C 1.372203 2.106533 2.417531 3.380817 2.705494 7 H 2.124810 3.057235 2.703279 3.758517 2.549617 8 H 2.128781 2.434974 3.386801 4.259484 3.763772 9 C 2.962791 3.641730 2.809209 3.578734 2.873732 10 H 3.641735 4.479063 3.311309 4.128445 3.010926 11 C 2.822556 3.326947 3.299818 4.157189 3.566182 12 H 3.574258 4.128661 4.147604 5.089408 4.248815 13 H 2.854229 2.995333 3.544430 4.239103 4.085554 14 C 2.809637 3.311572 2.226697 2.625886 2.545169 15 H 2.874598 3.011672 2.545660 2.683491 3.207138 16 H 3.578769 4.128360 2.625500 2.785372 2.682477 6 7 8 9 10 6 C 0.000000 7 H 1.072296 0.000000 8 H 1.073654 1.814322 0.000000 9 C 2.822347 2.853369 3.573365 0.000000 10 H 3.326618 2.994306 4.127597 1.076041 0.000000 11 C 2.265468 2.543557 2.644095 1.372230 2.106306 12 H 2.645031 2.664184 2.784704 2.128664 2.434371 13 H 2.543848 3.176502 2.663326 2.125275 3.057353 14 C 3.299984 3.543767 4.147291 1.387771 2.117061 15 H 3.566648 4.085240 4.248828 2.132585 3.060855 16 H 4.156988 4.237943 5.088843 2.136893 2.439026 11 12 13 14 15 11 C 0.000000 12 H 1.073767 0.000000 13 H 1.072312 1.814021 0.000000 14 C 2.417708 3.386885 2.704254 0.000000 15 H 2.705600 3.763811 2.550637 1.073026 0.000000 16 H 3.380918 4.259393 3.759462 1.073971 1.811432 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 1.448462 -0.004171 0.311276 2 1 0 1.804365 -0.001291 1.326750 3 6 0 1.084375 1.210476 -0.252686 4 1 0 1.375517 2.129581 0.220621 5 1 0 0.922536 1.275981 -1.311415 6 6 0 1.104155 -1.206974 -0.252336 7 1 0 0.906289 -1.273574 -1.304112 8 1 0 1.373174 -2.129900 0.225753 9 6 0 -1.448185 -0.003758 -0.311271 10 1 0 -1.804092 -0.001101 -1.326745 11 6 0 -1.104399 -1.206770 0.252279 12 1 0 -1.374666 -2.129436 -0.225861 13 1 0 -0.906869 -1.274365 1.304071 14 6 0 -1.084195 1.210853 0.252769 15 1 0 -0.922891 1.276211 1.311586 16 1 0 -1.374648 2.129954 -0.220839 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5533878 3.5739513 2.2934009 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6899465518 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_frozencoordinates_secondstep_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724491. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.613219470 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0023 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 -0.000089153 0.000362417 -0.000102974 2 1 -0.000050704 -0.000015852 0.000029556 3 6 0.018306869 -0.000131860 -0.004367251 4 1 0.000037606 0.000012831 -0.000021581 5 1 0.000020087 -0.000018247 -0.000002512 6 6 0.008129559 -0.000073094 -0.001690181 7 1 -0.000131874 -0.000076137 0.000031357 8 1 -0.000097240 -0.000070469 0.000025633 9 6 0.000152839 0.000312359 0.000054085 10 1 0.000036597 0.000020524 -0.000023199 11 6 -0.008021004 -0.000169259 0.001709253 12 1 0.000013790 -0.000012534 -0.000008750 13 1 0.000110253 0.000019623 -0.000026922 14 6 -0.018371461 -0.000210491 0.004365510 15 1 -0.000045278 0.000006162 0.000007042 16 1 -0.000000885 0.000044026 0.000020934 ------------------------------------------------------------------- Cartesian Forces: Max 0.018371461 RMS 0.004201743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018129744 RMS 0.002163066 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.04737 0.00782 0.01480 0.01761 0.02388 Eigenvalues --- 0.02420 0.03582 0.04717 0.05996 0.06035 Eigenvalues --- 0.06116 0.06360 0.06653 0.07039 0.07365 Eigenvalues --- 0.07949 0.07949 0.08045 0.08185 0.08248 Eigenvalues --- 0.08891 0.09363 0.11100 0.13778 0.15269 Eigenvalues --- 0.15548 0.16897 0.22050 0.36477 0.36477 Eigenvalues --- 0.36726 0.36733 0.36758 0.36772 0.36850 Eigenvalues --- 0.36851 0.36940 0.36942 0.44463 0.47326 Eigenvalues --- 0.49496 0.50101 Eigenvectors required to have negative eigenvalues: R6 R9 A25 A6 A19 1 0.63779 -0.60120 -0.11496 -0.11485 0.11199 A12 R12 R2 D39 D1 1 0.11190 -0.09027 -0.09026 -0.08846 -0.08845 RFO step: Lambda0=1.099325409D-03 Lambda=-9.74565790D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.557 Iteration 1 RMS(Cart)= 0.02911824 RMS(Int)= 0.00565158 Iteration 2 RMS(Cart)= 0.00786082 RMS(Int)= 0.00018567 Iteration 3 RMS(Cart)= 0.00001260 RMS(Int)= 0.00018553 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03342 -0.00001 0.00000 0.00013 0.00013 2.03355 R2 2.62257 0.00003 0.00000 -0.00711 -0.00710 2.61548 R3 2.59308 0.00007 0.00000 0.01028 0.01027 2.60334 R4 2.02962 0.00001 0.00000 0.00048 0.00048 2.03010 R5 2.02773 0.00000 0.00000 -0.00008 -0.00008 2.02765 R6 4.20819 -0.01828 0.00000 -0.14542 -0.14541 4.06279 R7 2.02635 0.00001 0.00000 0.00017 0.00017 2.02651 R8 2.02891 0.00007 0.00000 0.00061 0.00061 2.02953 R9 4.28577 -0.00877 0.00000 -0.25485 -0.25486 4.03091 R10 2.03342 -0.00001 0.00000 0.00013 0.00013 2.03356 R11 2.59313 0.00004 0.00000 0.01024 0.01023 2.60336 R12 2.62252 0.00004 0.00000 -0.00710 -0.00709 2.61544 R13 2.02912 0.00001 0.00000 0.00052 0.00052 2.02964 R14 2.02638 0.00000 0.00000 0.00016 0.00016 2.02654 R15 2.02772 0.00000 0.00000 -0.00008 -0.00008 2.02764 R16 2.02951 0.00005 0.00000 0.00053 0.00053 2.03004 A1 2.05770 -0.00006 0.00000 0.00253 0.00249 2.06019 A2 2.06347 0.00006 0.00000 0.00300 0.00295 2.06642 A3 2.13465 0.00001 0.00000 -0.01273 -0.01314 2.12151 A4 2.09297 -0.00005 0.00000 -0.00419 -0.00422 2.08875 A5 2.08736 -0.00015 0.00000 -0.00142 -0.00156 2.08580 A6 1.73538 0.00097 0.00000 0.00590 0.00608 1.74146 A7 2.00809 0.00008 0.00000 -0.00273 -0.00278 2.00530 A8 1.73509 -0.00061 0.00000 0.00779 0.00771 1.74280 A9 1.64790 -0.00012 0.00000 0.00458 0.00454 1.65244 A10 2.09863 0.00016 0.00000 -0.00675 -0.00763 2.09101 A11 2.10336 0.00003 0.00000 -0.00718 -0.00756 2.09580 A12 1.72401 -0.00098 0.00000 0.02630 0.02644 1.75045 A13 2.01484 -0.00009 0.00000 -0.00703 -0.00745 2.00738 A14 1.60945 0.00014 0.00000 0.02269 0.02274 1.63220 A15 1.71675 0.00065 0.00000 0.00494 0.00494 1.72169 A16 2.06307 0.00011 0.00000 0.00315 0.00310 2.06617 A17 2.05795 -0.00008 0.00000 0.00243 0.00239 2.06034 A18 2.13491 -0.00003 0.00000 -0.01282 -0.01322 2.12169 A19 1.72380 -0.00095 0.00000 0.02638 0.02653 1.75033 A20 1.71771 0.00060 0.00000 0.00458 0.00458 1.72229 A21 1.60975 0.00012 0.00000 0.02253 0.02259 1.63234 A22 2.10296 0.00005 0.00000 -0.00702 -0.00740 2.09556 A23 2.09935 0.00010 0.00000 -0.00709 -0.00796 2.09139 A24 2.01412 -0.00005 0.00000 -0.00674 -0.00716 2.00696 A25 1.73500 0.00100 0.00000 0.00605 0.00623 1.74123 A26 1.64842 -0.00015 0.00000 0.00440 0.00436 1.65279 A27 1.73469 -0.00059 0.00000 0.00790 0.00782 1.74251 A28 2.08717 -0.00014 0.00000 -0.00134 -0.00148 2.08569 A29 2.09304 -0.00007 0.00000 -0.00423 -0.00426 2.08877 A30 2.00833 0.00007 0.00000 -0.00281 -0.00285 2.00548 D1 0.25505 0.00024 0.00000 0.01190 0.01189 0.26694 D2 2.92051 -0.00005 0.00000 -0.00849 -0.00852 2.91199 D3 -1.60669 0.00036 0.00000 0.00012 0.00013 -1.60656 D4 -3.14032 0.00026 0.00000 -0.02035 -0.02029 3.12258 D5 -0.47486 -0.00003 0.00000 -0.04074 -0.04070 -0.51556 D6 1.28113 0.00038 0.00000 -0.03212 -0.03205 1.24908 D7 -2.95992 0.00000 0.00000 0.03029 0.03017 -2.92976 D8 -0.21895 0.00025 0.00000 -0.03176 -0.03166 -0.25061 D9 1.61676 0.00040 0.00000 -0.01095 -0.01095 1.60581 D10 0.43624 -0.00001 0.00000 0.06272 0.06253 0.49877 D11 -3.10597 0.00024 0.00000 0.00066 0.00071 -3.10526 D12 -1.27026 0.00040 0.00000 0.02148 0.02141 -1.24885 D13 -0.95940 0.00007 0.00000 -0.00525 -0.00511 -0.96451 D14 1.15224 0.00009 0.00000 -0.00443 -0.00435 1.14789 D15 -3.10051 0.00002 0.00000 -0.00500 -0.00494 -3.10544 D16 -3.10067 0.00002 0.00000 -0.00498 -0.00491 -3.10558 D17 -0.98902 0.00004 0.00000 -0.00415 -0.00416 -0.99318 D18 1.04141 -0.00003 0.00000 -0.00472 -0.00474 1.03667 D19 1.15238 0.00007 0.00000 -0.00450 -0.00442 1.14796 D20 -3.01916 0.00008 0.00000 -0.00368 -0.00366 -3.02282 D21 -0.98872 0.00002 0.00000 -0.00425 -0.00425 -0.99297 D22 0.95979 0.00011 0.00000 0.00168 0.00174 0.96153 D23 3.10318 0.00007 0.00000 0.00286 0.00292 3.10610 D24 -1.15393 0.00011 0.00000 0.00067 0.00055 -1.15338 D25 -1.15317 0.00005 0.00000 0.00031 0.00019 -1.15297 D26 0.99022 0.00001 0.00000 0.00149 0.00137 0.99159 D27 3.01630 0.00005 0.00000 -0.00071 -0.00100 3.01530 D28 3.10338 0.00004 0.00000 0.00275 0.00281 3.10619 D29 -1.03642 0.00000 0.00000 0.00393 0.00399 -1.03243 D30 0.98966 0.00005 0.00000 0.00174 0.00162 0.99128 D31 1.61693 0.00040 0.00000 -0.01100 -0.01101 1.60592 D32 -0.21968 0.00028 0.00000 -0.03148 -0.03138 -0.25106 D33 -2.95936 -0.00002 0.00000 0.03006 0.02993 -2.92943 D34 -1.27061 0.00041 0.00000 0.02163 0.02157 -1.24904 D35 -3.10722 0.00029 0.00000 0.00116 0.00120 -3.10602 D36 0.43629 -0.00001 0.00000 0.06269 0.06251 0.49880 D37 -1.60686 0.00035 0.00000 0.00019 0.00019 -1.60667 D38 2.92000 -0.00004 0.00000 -0.00833 -0.00836 2.91164 D39 0.25418 0.00026 0.00000 0.01218 0.01217 0.26635 D40 1.28139 0.00037 0.00000 -0.03225 -0.03218 1.24921 D41 -0.47494 -0.00002 0.00000 -0.04077 -0.04073 -0.51567 D42 -3.14076 0.00028 0.00000 -0.02026 -0.02020 3.12223 Item Value Threshold Converged? Maximum Force 0.018277 0.000450 NO RMS Force 0.002180 0.000300 NO Maximum Displacement 0.125019 0.001800 NO RMS Displacement 0.035565 0.001200 NO Predicted change in Energy=-3.963101D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.419822 -0.001995 -0.316509 2 1 0 -1.780441 0.001603 -1.330389 3 6 0 -1.046615 1.206449 0.245606 4 1 0 -1.345578 2.125841 -0.222815 5 1 0 -0.887866 1.269978 1.304878 6 6 0 -1.039198 -1.203720 0.239233 7 1 0 -0.863741 -1.270961 1.295028 8 1 0 -1.313941 -2.127227 -0.235193 9 6 0 1.419712 -0.001582 0.316498 10 1 0 1.780338 0.001955 1.330379 11 6 0 1.039530 -1.203500 -0.239147 12 1 0 1.315140 -2.126802 0.235316 13 1 0 0.864250 -1.271351 -1.294944 14 6 0 1.046432 1.206780 -0.245696 15 1 0 0.888030 1.270192 -1.305025 16 1 0 1.344841 2.126210 0.222939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076110 0.000000 3 C 1.384050 2.115164 0.000000 4 H 2.131192 2.434792 1.074281 0.000000 5 H 2.128330 3.057793 1.072984 1.809931 0.000000 6 C 1.377630 2.113281 2.410188 3.375401 2.697718 7 H 2.125217 3.058197 2.696718 3.751569 2.541072 8 H 2.129421 2.439056 3.378762 4.253204 3.754246 9 C 2.909235 3.599059 2.747204 3.530385 2.814014 10 H 3.599066 4.445091 3.258711 4.085909 2.954293 11 C 2.738249 3.255045 3.224103 4.095549 3.495277 12 H 3.507040 4.069910 4.085163 5.037289 4.187519 13 H 2.790266 2.935312 3.487720 4.192101 4.035758 14 C 2.747464 3.258868 2.149935 2.562597 2.479876 15 H 2.814570 2.954775 2.480196 2.625323 3.156803 16 H 3.530386 4.085850 2.562330 2.727096 2.624635 6 7 8 9 10 6 C 0.000000 7 H 1.072385 0.000000 8 H 1.073979 1.810372 0.000000 9 C 2.738128 2.789803 3.506507 0.000000 10 H 3.254847 2.934743 4.069274 1.076112 0.000000 11 C 2.133064 2.445544 2.528263 1.377638 2.113132 12 H 2.528835 2.569626 2.670851 2.129339 2.438683 13 H 2.445688 3.113504 2.569069 2.125464 3.058242 14 C 3.224208 3.487376 4.084982 1.384030 2.115239 15 H 3.495594 4.035645 4.187562 2.128246 3.057775 16 H 4.095405 4.191417 5.036937 2.131163 2.434859 11 12 13 14 15 11 C 0.000000 12 H 1.074041 0.000000 13 H 1.072396 1.810192 0.000000 14 C 2.410299 3.378809 2.697266 0.000000 15 H 2.697813 3.754283 2.541674 1.072982 0.000000 16 H 3.375456 4.253134 3.752113 1.074252 1.810005 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 1.423991 -0.002254 0.297322 2 1 0 1.798259 0.001371 1.306244 3 6 0 1.043197 1.206171 -0.259724 4 1 0 1.348427 2.125579 0.204606 5 1 0 0.870167 1.269678 -1.316759 6 6 0 1.035938 -1.203998 -0.253215 7 1 0 0.846252 -1.271261 -1.306545 8 1 0 1.317086 -2.127490 0.217475 9 6 0 -1.423826 -0.001934 -0.297310 10 1 0 -1.798101 0.001577 -1.306231 11 6 0 -1.036145 -1.203832 0.253173 12 1 0 -1.318106 -2.127149 -0.217514 13 1 0 -0.846632 -1.271661 1.306510 14 6 0 -1.043029 1.206448 0.259778 15 1 0 -0.870349 1.269881 1.316872 16 1 0 -1.347762 2.125862 -0.204802 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5832675 3.7992555 2.3877849 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4409321983 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_frozencoordinates_secondstep_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000006 -0.005975 -0.000012 Ang= 0.68 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.617113430 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0019 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 -0.003301108 0.004067882 -0.000476169 2 1 0.000102285 -0.000282791 0.000107454 3 6 0.009101501 -0.000692242 -0.003046714 4 1 0.000218706 0.000423753 0.000086218 5 1 -0.000196675 0.000277769 0.000116158 6 6 0.010045501 -0.003209827 -0.000682608 7 1 -0.001936409 -0.000255429 0.000713795 8 1 -0.001164893 -0.000340520 0.000396696 9 6 0.003346184 0.004039662 0.000456652 10 1 -0.000111327 -0.000260038 -0.000103686 11 6 -0.009978884 -0.003259220 0.000681175 12 1 0.001109804 -0.000308598 -0.000382568 13 1 0.001923245 -0.000200820 -0.000710485 14 6 -0.009141323 -0.000732773 0.003050218 15 1 0.000177820 0.000293590 -0.000113089 16 1 -0.000194425 0.000439601 -0.000093048 ------------------------------------------------------------------- Cartesian Forces: Max 0.010045501 RMS 0.003150213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008475636 RMS 0.001297444 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05036 0.00808 0.01474 0.01820 0.02397 Eigenvalues --- 0.02437 0.03579 0.04666 0.06028 0.06126 Eigenvalues --- 0.06143 0.06320 0.06792 0.07214 0.07252 Eigenvalues --- 0.07895 0.07938 0.08069 0.08194 0.08420 Eigenvalues --- 0.09004 0.09311 0.11223 0.13986 0.15101 Eigenvalues --- 0.15421 0.16907 0.22060 0.36477 0.36477 Eigenvalues --- 0.36726 0.36733 0.36759 0.36773 0.36850 Eigenvalues --- 0.36851 0.36940 0.36942 0.44326 0.47221 Eigenvalues --- 0.49486 0.50165 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A12 A25 1 0.63438 -0.59738 -0.11550 -0.11537 0.10823 A6 D42 D4 D8 D32 1 0.10817 0.09103 0.09102 0.09055 0.09045 RFO step: Lambda0=1.636824801D-05 Lambda=-4.22369412D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.848 Iteration 1 RMS(Cart)= 0.02897864 RMS(Int)= 0.00143802 Iteration 2 RMS(Cart)= 0.00185942 RMS(Int)= 0.00040699 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00040699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03355 -0.00014 0.00000 -0.00052 -0.00052 2.03303 R2 2.61548 0.00007 0.00000 0.00363 0.00367 2.61915 R3 2.60334 0.00427 0.00000 0.01630 0.01626 2.61961 R4 2.03010 0.00026 0.00000 0.00193 0.00193 2.03202 R5 2.02765 0.00010 0.00000 0.00079 0.00079 2.02844 R6 4.06279 -0.00848 0.00000 -0.21291 -0.21284 3.84995 R7 2.02651 0.00040 0.00000 0.00193 0.00193 2.02844 R8 2.02953 0.00042 0.00000 0.00248 0.00248 2.03200 R9 4.03091 -0.00469 0.00000 -0.18753 -0.18760 3.84330 R10 2.03356 -0.00014 0.00000 -0.00052 -0.00052 2.03303 R11 2.60336 0.00425 0.00000 0.01629 0.01625 2.61961 R12 2.61544 0.00007 0.00000 0.00366 0.00370 2.61914 R13 2.02964 0.00038 0.00000 0.00238 0.00238 2.03202 R14 2.02654 0.00040 0.00000 0.00191 0.00191 2.02845 R15 2.02764 0.00010 0.00000 0.00080 0.00080 2.02844 R16 2.03004 0.00028 0.00000 0.00197 0.00197 2.03201 A1 2.06019 0.00021 0.00000 0.00336 0.00324 2.06344 A2 2.06642 -0.00035 0.00000 -0.00318 -0.00326 2.06316 A3 2.12151 0.00006 0.00000 -0.01243 -0.01337 2.10814 A4 2.08875 0.00007 0.00000 -0.00414 -0.00438 2.08437 A5 2.08580 -0.00004 0.00000 -0.00620 -0.00690 2.07890 A6 1.74146 0.00082 0.00000 0.02697 0.02727 1.76873 A7 2.00530 -0.00013 0.00000 -0.01110 -0.01131 1.99399 A8 1.74280 -0.00038 0.00000 0.00317 0.00302 1.74581 A9 1.65244 -0.00029 0.00000 0.01395 0.01392 1.66636 A10 2.09101 -0.00034 0.00000 -0.01263 -0.01412 2.07689 A11 2.09580 -0.00006 0.00000 -0.01041 -0.01123 2.08457 A12 1.75045 -0.00061 0.00000 0.01968 0.01985 1.77030 A13 2.00738 -0.00031 0.00000 -0.01355 -0.01498 1.99240 A14 1.63220 0.00140 0.00000 0.03932 0.03948 1.67167 A15 1.72169 0.00087 0.00000 0.02369 0.02371 1.74539 A16 2.06617 -0.00032 0.00000 -0.00297 -0.00305 2.06311 A17 2.06034 0.00020 0.00000 0.00325 0.00312 2.06347 A18 2.12169 0.00003 0.00000 -0.01258 -0.01351 2.10818 A19 1.75033 -0.00058 0.00000 0.01981 0.01998 1.77031 A20 1.72229 0.00083 0.00000 0.02319 0.02320 1.74549 A21 1.63234 0.00138 0.00000 0.03914 0.03931 1.67165 A22 2.09556 -0.00004 0.00000 -0.01022 -0.01103 2.08453 A23 2.09139 -0.00038 0.00000 -0.01295 -0.01443 2.07696 A24 2.00696 -0.00028 0.00000 -0.01323 -0.01463 1.99233 A25 1.74123 0.00084 0.00000 0.02716 0.02746 1.76869 A26 1.65279 -0.00031 0.00000 0.01366 0.01363 1.66642 A27 1.74251 -0.00037 0.00000 0.00338 0.00322 1.74574 A28 2.08569 -0.00003 0.00000 -0.00610 -0.00680 2.07890 A29 2.08877 0.00006 0.00000 -0.00416 -0.00442 2.08435 A30 2.00548 -0.00013 0.00000 -0.01122 -0.01143 1.99405 D1 0.26694 0.00015 0.00000 0.02855 0.02855 0.29549 D2 2.91199 -0.00011 0.00000 -0.02255 -0.02247 2.88952 D3 -1.60656 0.00005 0.00000 0.00866 0.00867 -1.59789 D4 3.12258 -0.00025 0.00000 -0.02069 -0.02066 3.10192 D5 -0.51556 -0.00050 0.00000 -0.07179 -0.07168 -0.58723 D6 1.24908 -0.00035 0.00000 -0.04058 -0.04054 1.20854 D7 -2.92976 0.00100 0.00000 0.04722 0.04691 -2.88285 D8 -0.25061 -0.00081 0.00000 -0.04580 -0.04544 -0.29605 D9 1.60581 -0.00019 0.00000 -0.00794 -0.00786 1.59795 D10 0.49877 0.00130 0.00000 0.09560 0.09508 0.59386 D11 -3.10526 -0.00051 0.00000 0.00258 0.00273 -3.10253 D12 -1.24885 0.00012 0.00000 0.04044 0.04031 -1.20854 D13 -0.96451 0.00009 0.00000 0.00322 0.00339 -0.96112 D14 1.14789 0.00016 0.00000 0.00575 0.00596 1.15385 D15 -3.10544 -0.00012 0.00000 -0.00201 -0.00199 -3.10743 D16 -3.10558 -0.00012 0.00000 -0.00193 -0.00190 -3.10749 D17 -0.99318 -0.00005 0.00000 0.00060 0.00067 -0.99251 D18 1.03667 -0.00033 0.00000 -0.00716 -0.00728 1.02939 D19 1.14796 0.00015 0.00000 0.00568 0.00589 1.15385 D20 -3.02282 0.00021 0.00000 0.00821 0.00846 -3.01436 D21 -0.99297 -0.00006 0.00000 0.00045 0.00051 -0.99246 D22 0.96153 -0.00014 0.00000 -0.00166 -0.00182 0.95971 D23 3.10610 -0.00010 0.00000 0.00073 0.00058 3.10668 D24 -1.15338 0.00001 0.00000 -0.00165 -0.00177 -1.15516 D25 -1.15297 -0.00002 0.00000 -0.00200 -0.00212 -1.15509 D26 0.99159 0.00002 0.00000 0.00039 0.00028 0.99187 D27 3.01530 0.00013 0.00000 -0.00199 -0.00207 3.01322 D28 3.10619 -0.00011 0.00000 0.00064 0.00049 3.10668 D29 -1.03243 -0.00007 0.00000 0.00303 0.00288 -1.02954 D30 0.99128 0.00004 0.00000 0.00065 0.00053 0.99181 D31 1.60592 -0.00019 0.00000 -0.00801 -0.00793 1.59799 D32 -0.25106 -0.00079 0.00000 -0.04541 -0.04505 -0.29611 D33 -2.92943 0.00098 0.00000 0.04695 0.04663 -2.88280 D34 -1.24904 0.00012 0.00000 0.04062 0.04050 -1.20854 D35 -3.10602 -0.00048 0.00000 0.00323 0.00338 -3.10264 D36 0.49880 0.00130 0.00000 0.09558 0.09506 0.59386 D37 -1.60667 0.00004 0.00000 0.00871 0.00872 -1.59794 D38 2.91164 -0.00010 0.00000 -0.02229 -0.02221 2.88943 D39 0.26635 0.00016 0.00000 0.02897 0.02896 0.29531 D40 1.24921 -0.00036 0.00000 -0.04074 -0.04069 1.20852 D41 -0.51567 -0.00050 0.00000 -0.07174 -0.07163 -0.58729 D42 3.12223 -0.00024 0.00000 -0.02048 -0.02045 3.10178 Item Value Threshold Converged? Maximum Force 0.008476 0.000450 NO RMS Force 0.001297 0.000300 NO Maximum Displacement 0.103274 0.001800 NO RMS Displacement 0.030486 0.001200 NO Predicted change in Energy=-2.335264D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.400261 0.000063 -0.317604 2 1 0 -1.765579 0.000116 -1.329512 3 6 0 -0.991975 1.205151 0.231982 4 1 0 -1.293146 2.126799 -0.232917 5 1 0 -0.848840 1.273124 1.293627 6 6 0 -0.990111 -1.205142 0.230945 7 1 0 -0.853385 -1.273544 1.293406 8 1 0 -1.290271 -2.126912 -0.234342 9 6 0 1.400377 0.000489 0.317603 10 1 0 1.765729 0.000669 1.329501 11 6 0 0.990556 -1.204878 -0.230847 12 1 0 1.291074 -2.126518 0.234490 13 1 0 0.853829 -1.273472 -1.293301 14 6 0 0.991781 1.205435 -0.232050 15 1 0 0.848684 1.273319 -1.293704 16 1 0 1.292608 2.127172 0.232881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075832 0.000000 3 C 1.385994 2.118687 0.000000 4 H 2.131115 2.438953 1.075300 0.000000 5 H 2.126220 3.056438 1.073404 1.804579 0.000000 6 C 1.386236 2.118732 2.410294 3.377696 2.700195 7 H 2.125206 3.055161 2.699955 3.753050 2.546672 8 H 2.131444 2.439173 3.377733 4.253713 3.753638 9 C 2.871770 3.568791 2.679904 3.475534 2.762463 10 H 3.568816 4.420462 3.203163 4.039591 2.907989 11 C 2.678697 3.202399 3.154818 4.039229 3.442076 12 H 3.474255 4.038788 4.038854 4.998737 4.154344 13 H 2.766731 2.912840 3.446310 4.158818 4.009542 14 C 2.679946 3.203162 2.037305 2.463697 2.391686 15 H 2.762554 2.908040 2.391734 2.537939 3.094490 16 H 3.475511 4.039548 2.463624 2.627374 2.537791 6 7 8 9 10 6 C 0.000000 7 H 1.073404 0.000000 8 H 1.075290 1.803641 0.000000 9 C 2.678710 2.766730 3.474200 0.000000 10 H 3.202415 2.912848 4.038730 1.075834 0.000000 11 C 2.033788 2.393362 2.460148 1.386239 2.118708 12 H 2.460234 2.539207 2.623575 2.131435 2.439113 13 H 2.393347 3.099295 2.539078 2.125254 3.055174 14 C 3.154860 3.446302 4.038849 1.385989 2.118703 15 H 3.442163 4.009575 4.154389 2.126211 3.056438 16 H 4.039199 4.158711 4.998680 2.131097 2.438942 11 12 13 14 15 11 C 0.000000 12 H 1.075300 0.000000 13 H 1.073410 1.803612 0.000000 14 C 2.410314 3.377744 2.700049 0.000000 15 H 2.700232 3.753662 2.546796 1.073403 0.000000 16 H 3.377697 4.253691 3.753151 1.075294 1.804604 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 1.408271 0.000215 0.280280 2 1 0 1.800355 0.000380 1.282120 3 6 0 0.985260 1.205196 -0.258293 4 1 0 1.298481 2.126925 0.198413 5 1 0 0.813944 1.273104 -1.315759 6 6 0 0.983948 -1.205097 -0.257142 7 1 0 0.819047 -1.273563 -1.315592 8 1 0 1.296569 -2.126787 0.200027 9 6 0 -1.408260 0.000013 -0.280266 10 1 0 -1.800378 0.000081 -1.282096 11 6 0 -0.983745 -1.205247 0.257130 12 1 0 -1.296325 -2.126968 -0.200031 13 1 0 -0.818813 -1.273778 1.315576 14 6 0 -0.985462 1.205066 0.258302 15 1 0 -0.814213 1.273014 1.315775 16 1 0 -1.298741 2.126723 -0.198494 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5946593 4.0216891 2.4695471 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7770843881 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_frozencoordinates_secondstep_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000007 -0.006193 -0.000090 Ang= 0.71 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619172272 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003522924 0.000670714 -0.000769470 2 1 0.000107574 0.000049671 -0.000098894 3 6 0.002339935 0.000228338 0.000024078 4 1 -0.000644747 0.000057027 0.000164674 5 1 -0.001222968 0.000311291 0.000478906 6 6 0.003279089 -0.000947863 0.000164951 7 1 -0.000896071 -0.000348847 0.000535812 8 1 -0.000801643 -0.000022004 0.000088142 9 6 0.003528383 0.000661708 0.000767907 10 1 -0.000110459 0.000053890 0.000098370 11 6 -0.003267615 -0.000957182 -0.000168457 12 1 0.000792971 -0.000016256 -0.000085811 13 1 0.000896723 -0.000339531 -0.000532822 14 6 -0.002349796 0.000221860 -0.000019752 15 1 0.001219647 0.000315179 -0.000478325 16 1 0.000651901 0.000062004 -0.000169309 ------------------------------------------------------------------- Cartesian Forces: Max 0.003528383 RMS 0.001204343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001914094 RMS 0.000502182 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05027 0.00831 0.01466 0.01949 0.02411 Eigenvalues --- 0.02479 0.03569 0.04575 0.06020 0.06195 Eigenvalues --- 0.06212 0.06336 0.07022 0.07101 0.07277 Eigenvalues --- 0.07788 0.08002 0.08017 0.08430 0.08441 Eigenvalues --- 0.09179 0.09422 0.11430 0.14336 0.14854 Eigenvalues --- 0.15206 0.16958 0.22071 0.36477 0.36477 Eigenvalues --- 0.36726 0.36733 0.36759 0.36773 0.36850 Eigenvalues --- 0.36853 0.36940 0.36945 0.44228 0.47171 Eigenvalues --- 0.49476 0.50138 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A12 A25 1 0.64925 -0.58149 -0.11708 -0.11694 0.10447 A6 D8 D32 D4 D42 1 0.10444 0.09215 0.09205 0.09105 0.09103 RFO step: Lambda0=1.000501530D-05 Lambda=-2.98093825D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00600591 RMS(Int)= 0.00010613 Iteration 2 RMS(Cart)= 0.00007902 RMS(Int)= 0.00007673 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03303 0.00006 0.00000 0.00015 0.00015 2.03318 R2 2.61915 0.00110 0.00000 0.00505 0.00504 2.62419 R3 2.61961 0.00191 0.00000 0.00449 0.00450 2.62410 R4 2.03202 0.00016 0.00000 0.00075 0.00075 2.03277 R5 2.02844 0.00033 0.00000 0.00124 0.00124 2.02968 R6 3.84995 0.00109 0.00000 -0.03836 -0.03836 3.81159 R7 2.02844 0.00044 0.00000 0.00158 0.00158 2.03002 R8 2.03200 0.00020 0.00000 0.00090 0.00090 2.03291 R9 3.84330 0.00037 0.00000 -0.01128 -0.01128 3.83202 R10 2.03303 0.00006 0.00000 0.00015 0.00015 2.03318 R11 2.61961 0.00191 0.00000 0.00448 0.00449 2.62410 R12 2.61914 0.00111 0.00000 0.00506 0.00506 2.62420 R13 2.03202 0.00020 0.00000 0.00088 0.00088 2.03291 R14 2.02845 0.00043 0.00000 0.00156 0.00156 2.03001 R15 2.02844 0.00033 0.00000 0.00124 0.00124 2.02968 R16 2.03201 0.00016 0.00000 0.00076 0.00076 2.03277 A1 2.06344 0.00014 0.00000 -0.00021 -0.00024 2.06320 A2 2.06316 0.00014 0.00000 -0.00049 -0.00051 2.06265 A3 2.10814 -0.00039 0.00000 -0.00545 -0.00560 2.10254 A4 2.08437 -0.00037 0.00000 -0.00635 -0.00649 2.07788 A5 2.07890 -0.00005 0.00000 -0.00428 -0.00457 2.07433 A6 1.76873 0.00019 0.00000 0.01214 0.01217 1.78090 A7 1.99399 -0.00018 0.00000 -0.00716 -0.00735 1.98664 A8 1.74581 0.00040 0.00000 0.00617 0.00619 1.75200 A9 1.66636 0.00056 0.00000 0.01561 0.01563 1.68199 A10 2.07689 -0.00002 0.00000 -0.00193 -0.00209 2.07480 A11 2.08457 -0.00039 0.00000 -0.00718 -0.00727 2.07729 A12 1.77030 0.00021 0.00000 0.00625 0.00628 1.77658 A13 1.99240 -0.00014 0.00000 -0.00539 -0.00555 1.98685 A14 1.67167 0.00047 0.00000 0.01134 0.01133 1.68301 A15 1.74539 0.00038 0.00000 0.01001 0.01003 1.75542 A16 2.06311 0.00015 0.00000 -0.00044 -0.00047 2.06265 A17 2.06347 0.00013 0.00000 -0.00024 -0.00027 2.06320 A18 2.10818 -0.00039 0.00000 -0.00548 -0.00563 2.10254 A19 1.77031 0.00021 0.00000 0.00624 0.00628 1.77659 A20 1.74549 0.00038 0.00000 0.00991 0.00993 1.75541 A21 1.67165 0.00047 0.00000 0.01135 0.01134 1.68299 A22 2.08453 -0.00039 0.00000 -0.00714 -0.00723 2.07730 A23 2.07696 -0.00003 0.00000 -0.00200 -0.00216 2.07480 A24 1.99233 -0.00013 0.00000 -0.00531 -0.00547 1.98686 A25 1.76869 0.00020 0.00000 0.01219 0.01222 1.78091 A26 1.66642 0.00056 0.00000 0.01555 0.01556 1.68198 A27 1.74574 0.00041 0.00000 0.00625 0.00627 1.75200 A28 2.07890 -0.00005 0.00000 -0.00427 -0.00456 2.07434 A29 2.08435 -0.00037 0.00000 -0.00634 -0.00648 2.07787 A30 1.99405 -0.00018 0.00000 -0.00721 -0.00741 1.98664 D1 0.29549 0.00053 0.00000 0.01874 0.01868 0.31418 D2 2.88952 -0.00071 0.00000 -0.01894 -0.01888 2.87065 D3 -1.59789 0.00006 0.00000 0.00575 0.00575 -1.59214 D4 3.10192 0.00017 0.00000 -0.00191 -0.00195 3.09998 D5 -0.58723 -0.00107 0.00000 -0.03958 -0.03951 -0.62674 D6 1.20854 -0.00030 0.00000 -0.01490 -0.01488 1.19366 D7 -2.88285 0.00047 0.00000 0.01245 0.01242 -2.87043 D8 -0.29605 -0.00066 0.00000 -0.01771 -0.01766 -0.31371 D9 1.59795 -0.00022 0.00000 -0.00428 -0.00428 1.59366 D10 0.59386 0.00083 0.00000 0.03304 0.03299 0.62685 D11 -3.10253 -0.00030 0.00000 0.00288 0.00291 -3.09963 D12 -1.20854 0.00015 0.00000 0.01631 0.01629 -1.19225 D13 -0.96112 -0.00029 0.00000 0.00225 0.00224 -0.95888 D14 1.15385 -0.00014 0.00000 0.00518 0.00521 1.15906 D15 -3.10743 -0.00011 0.00000 0.00270 0.00269 -3.10474 D16 -3.10749 -0.00011 0.00000 0.00276 0.00275 -3.10474 D17 -0.99251 0.00005 0.00000 0.00568 0.00572 -0.98679 D18 1.02939 0.00007 0.00000 0.00321 0.00320 1.03259 D19 1.15385 -0.00014 0.00000 0.00518 0.00521 1.15906 D20 -3.01436 0.00001 0.00000 0.00810 0.00818 -3.00618 D21 -0.99246 0.00004 0.00000 0.00563 0.00566 -0.98680 D22 0.95971 0.00025 0.00000 -0.00005 -0.00009 0.95962 D23 3.10668 0.00004 0.00000 -0.00207 -0.00210 3.10458 D24 -1.15516 0.00009 0.00000 -0.00283 -0.00285 -1.15801 D25 -1.15509 0.00008 0.00000 -0.00290 -0.00292 -1.15801 D26 0.99187 -0.00013 0.00000 -0.00493 -0.00493 0.98694 D27 3.01322 -0.00008 0.00000 -0.00568 -0.00568 3.00754 D28 3.10668 0.00003 0.00000 -0.00208 -0.00211 3.10457 D29 -1.02954 -0.00018 0.00000 -0.00411 -0.00412 -1.03366 D30 0.99181 -0.00013 0.00000 -0.00486 -0.00487 0.98694 D31 1.59799 -0.00022 0.00000 -0.00430 -0.00431 1.59368 D32 -0.29611 -0.00066 0.00000 -0.01763 -0.01758 -0.31369 D33 -2.88280 0.00047 0.00000 0.01240 0.01237 -2.87043 D34 -1.20854 0.00015 0.00000 0.01634 0.01631 -1.19223 D35 -3.10264 -0.00029 0.00000 0.00301 0.00304 -3.09960 D36 0.59386 0.00083 0.00000 0.03304 0.03299 0.62685 D37 -1.59794 0.00006 0.00000 0.00578 0.00579 -1.59216 D38 2.88943 -0.00071 0.00000 -0.01885 -0.01879 2.87064 D39 0.29531 0.00054 0.00000 0.01891 0.01885 0.31417 D40 1.20852 -0.00030 0.00000 -0.01490 -0.01487 1.19364 D41 -0.58729 -0.00107 0.00000 -0.03953 -0.03946 -0.62675 D42 3.10178 0.00017 0.00000 -0.00177 -0.00181 3.09997 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000502 0.000300 NO Maximum Displacement 0.018440 0.001800 NO RMS Displacement 0.006019 0.001200 NO Predicted change in Energy=-1.445973D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406454 0.000074 -0.315147 2 1 0 -1.771808 -0.000384 -1.327127 3 6 0 -0.982235 1.205150 0.229111 4 1 0 -1.289828 2.125260 -0.235543 5 1 0 -0.856343 1.277411 1.293319 6 6 0 -0.986974 -1.205673 0.231168 7 1 0 -0.861297 -1.277120 1.295634 8 1 0 -1.298245 -2.125097 -0.232562 9 6 0 1.406598 0.000491 0.315160 10 1 0 1.771969 0.000198 1.327133 11 6 0 0.987454 -1.205408 -0.231076 12 1 0 1.298976 -2.124719 0.232709 13 1 0 0.861780 -1.276951 -1.295536 14 6 0 0.982023 1.205415 -0.229161 15 1 0 0.856098 1.277586 -1.293370 16 1 0 1.289356 2.125637 0.235444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075912 0.000000 3 C 1.388663 2.120994 0.000000 4 H 2.129872 2.437668 1.075695 0.000000 5 H 2.126352 3.055744 1.074062 1.801161 0.000000 6 C 1.388614 2.120605 2.410829 3.377078 2.703874 7 H 2.126743 3.055807 2.704396 3.755573 2.554536 8 H 2.129527 2.436542 3.376915 4.250367 3.755083 9 C 2.882802 3.577621 2.676776 3.476871 2.776368 10 H 3.577633 4.427578 3.200501 4.041343 2.922403 11 C 2.681614 3.204206 3.146783 4.034772 3.447863 12 H 3.483424 4.046678 4.036331 4.998349 4.164706 13 H 2.781517 2.926842 3.447574 4.162697 4.022298 14 C 2.676763 3.200479 2.017009 2.451013 2.388036 15 H 2.776346 2.922368 2.388025 2.538218 3.102163 16 H 3.476860 4.041326 2.451013 2.621836 2.538230 6 7 8 9 10 6 C 0.000000 7 H 1.074238 0.000000 8 H 1.075768 1.801492 0.000000 9 C 2.681618 2.781540 3.483432 0.000000 10 H 3.204221 2.926879 4.046695 1.075912 0.000000 11 C 2.027816 2.398722 2.463788 1.388614 2.120605 12 H 2.463781 2.552453 2.638567 2.129530 2.436546 13 H 2.398707 3.111776 2.552444 2.126741 3.055805 14 C 3.146776 3.447580 4.036328 1.388665 2.120994 15 H 3.447855 4.022301 4.164704 2.126356 3.055745 16 H 4.034765 4.162699 4.998345 2.129870 2.437662 11 12 13 14 15 11 C 0.000000 12 H 1.075767 0.000000 13 H 1.074237 1.801495 0.000000 14 C 2.410830 3.376918 2.704396 0.000000 15 H 2.703882 3.755095 2.554544 1.074061 0.000000 16 H 3.377077 4.250368 3.755573 1.075695 1.801160 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 1.414496 0.000207 0.277181 2 1 0 1.806958 -0.000179 1.278959 3 6 0 0.975634 1.205216 -0.255491 4 1 0 1.295512 2.125377 0.200691 5 1 0 0.821131 1.277431 -1.315927 6 6 0 0.980609 -1.205607 -0.257614 7 1 0 0.826332 -1.277099 -1.318309 8 1 0 1.304361 -2.124980 0.197593 9 6 0 -1.414504 0.000266 -0.277175 10 1 0 -1.806983 -0.000100 -1.278946 11 6 0 -0.980662 -1.205567 0.257612 12 1 0 -1.304444 -2.124928 -0.197597 13 1 0 -0.826370 -1.277064 1.318304 14 6 0 -0.975577 1.205257 0.255489 15 1 0 -0.821059 1.277473 1.315921 16 1 0 -1.295416 2.125429 -0.200698 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5958597 4.0261268 2.4698691 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7434177121 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_frozencoordinates_secondstep_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000549 0.000049 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619316223 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000311587 -0.001407828 -0.000601188 2 1 0.000039207 0.000027842 0.000013865 3 6 0.001182640 0.001135999 0.000547923 4 1 -0.000372629 0.000150110 0.000024685 5 1 -0.000225386 0.000055007 0.000206153 6 6 -0.000746636 0.000218663 0.000036181 7 1 0.000380866 -0.000017770 -0.000074319 8 1 0.000096292 -0.000162210 -0.000085873 9 6 -0.000312672 -0.001406974 0.000601739 10 1 -0.000039427 0.000027807 -0.000013442 11 6 0.000744433 0.000218811 -0.000036484 12 1 -0.000095070 -0.000161980 0.000085408 13 1 -0.000379915 -0.000018593 0.000074016 14 6 -0.001181889 0.001135920 -0.000546482 15 1 0.000225827 0.000054835 -0.000207098 16 1 0.000372772 0.000150361 -0.000025084 ------------------------------------------------------------------- Cartesian Forces: Max 0.001407828 RMS 0.000519897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001414998 RMS 0.000260830 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05142 0.00830 0.01424 0.01949 0.02417 Eigenvalues --- 0.02502 0.03572 0.04540 0.06032 0.06152 Eigenvalues --- 0.06240 0.06376 0.07051 0.07117 0.07254 Eigenvalues --- 0.07732 0.08001 0.08015 0.08419 0.08507 Eigenvalues --- 0.09254 0.09534 0.11526 0.14509 0.14745 Eigenvalues --- 0.15107 0.16977 0.22076 0.36477 0.36477 Eigenvalues --- 0.36726 0.36733 0.36758 0.36772 0.36850 Eigenvalues --- 0.36851 0.36940 0.36945 0.44265 0.47201 Eigenvalues --- 0.49478 0.50123 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A12 A25 1 -0.62155 0.61117 0.11173 0.11158 -0.10927 A6 R12 R2 D42 D4 1 -0.10923 -0.09346 -0.09346 -0.08885 -0.08879 RFO step: Lambda0=6.516780133D-06 Lambda=-2.44658921D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00306327 RMS(Int)= 0.00000329 Iteration 2 RMS(Cart)= 0.00000370 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03318 -0.00003 0.00000 -0.00008 -0.00008 2.03310 R2 2.62419 0.00141 0.00000 0.00179 0.00179 2.62598 R3 2.62410 -0.00016 0.00000 0.00134 0.00134 2.62544 R4 2.03277 0.00022 0.00000 0.00066 0.00066 2.03343 R5 2.02968 0.00018 0.00000 0.00049 0.00049 2.03018 R6 3.81159 -0.00034 0.00000 0.00221 0.00221 3.81380 R7 2.03002 -0.00003 0.00000 0.00001 0.00001 2.03003 R8 2.03291 0.00015 0.00000 0.00048 0.00048 2.03339 R9 3.83202 -0.00029 0.00000 -0.01579 -0.01579 3.81623 R10 2.03318 -0.00003 0.00000 -0.00008 -0.00008 2.03310 R11 2.62410 -0.00016 0.00000 0.00134 0.00134 2.62544 R12 2.62420 0.00141 0.00000 0.00178 0.00178 2.62598 R13 2.03291 0.00015 0.00000 0.00048 0.00048 2.03339 R14 2.03001 -0.00003 0.00000 0.00001 0.00001 2.03003 R15 2.02968 0.00018 0.00000 0.00050 0.00050 2.03018 R16 2.03277 0.00022 0.00000 0.00066 0.00066 2.03343 A1 2.06320 -0.00011 0.00000 -0.00069 -0.00069 2.06251 A2 2.06265 -0.00001 0.00000 -0.00029 -0.00029 2.06236 A3 2.10254 0.00017 0.00000 0.00115 0.00115 2.10369 A4 2.07788 0.00003 0.00000 -0.00091 -0.00090 2.07698 A5 2.07433 -0.00010 0.00000 0.00015 0.00015 2.07448 A6 1.78090 -0.00025 0.00000 -0.00266 -0.00265 1.77825 A7 1.98664 -0.00007 0.00000 -0.00082 -0.00083 1.98581 A8 1.75200 0.00017 0.00000 0.00334 0.00333 1.75534 A9 1.68199 0.00035 0.00000 0.00238 0.00238 1.68437 A10 2.07480 0.00007 0.00000 0.00039 0.00039 2.07519 A11 2.07729 0.00009 0.00000 0.00004 0.00004 2.07733 A12 1.77658 0.00001 0.00000 0.00111 0.00110 1.77769 A13 1.98685 0.00002 0.00000 -0.00059 -0.00059 1.98627 A14 1.68301 -0.00024 0.00000 -0.00014 -0.00014 1.68287 A15 1.75542 -0.00008 0.00000 -0.00076 -0.00076 1.75466 A16 2.06265 -0.00001 0.00000 -0.00028 -0.00028 2.06237 A17 2.06320 -0.00011 0.00000 -0.00069 -0.00069 2.06251 A18 2.10254 0.00017 0.00000 0.00114 0.00114 2.10368 A19 1.77659 0.00001 0.00000 0.00111 0.00111 1.77769 A20 1.75541 -0.00008 0.00000 -0.00076 -0.00076 1.75465 A21 1.68299 -0.00024 0.00000 -0.00013 -0.00013 1.68286 A22 2.07730 0.00009 0.00000 0.00003 0.00003 2.07733 A23 2.07480 0.00007 0.00000 0.00039 0.00039 2.07519 A24 1.98686 0.00002 0.00000 -0.00059 -0.00059 1.98627 A25 1.78091 -0.00025 0.00000 -0.00267 -0.00266 1.77825 A26 1.68198 0.00035 0.00000 0.00238 0.00238 1.68436 A27 1.75200 0.00017 0.00000 0.00334 0.00334 1.75534 A28 2.07434 -0.00010 0.00000 0.00015 0.00015 2.07448 A29 2.07787 0.00003 0.00000 -0.00090 -0.00090 2.07698 A30 1.98664 -0.00007 0.00000 -0.00083 -0.00083 1.98581 D1 0.31418 0.00015 0.00000 0.00173 0.00173 0.31591 D2 2.87065 -0.00013 0.00000 -0.00144 -0.00144 2.86921 D3 -1.59214 0.00009 0.00000 -0.00019 -0.00019 -1.59233 D4 3.09998 0.00032 0.00000 0.00220 0.00220 3.10218 D5 -0.62674 0.00003 0.00000 -0.00097 -0.00097 -0.62771 D6 1.19366 0.00026 0.00000 0.00027 0.00028 1.19393 D7 -2.87043 -0.00017 0.00000 -0.00067 -0.00067 -2.87109 D8 -0.31371 0.00015 0.00000 -0.00115 -0.00115 -0.31487 D9 1.59366 0.00009 0.00000 -0.00133 -0.00133 1.59234 D10 0.62685 -0.00031 0.00000 -0.00105 -0.00105 0.62580 D11 -3.09963 0.00001 0.00000 -0.00154 -0.00154 -3.10116 D12 -1.19225 -0.00005 0.00000 -0.00171 -0.00171 -1.19396 D13 -0.95888 0.00011 0.00000 0.00060 0.00060 -0.95828 D14 1.15906 0.00005 0.00000 0.00082 0.00082 1.15988 D15 -3.10474 0.00010 0.00000 0.00128 0.00129 -3.10345 D16 -3.10474 0.00010 0.00000 0.00129 0.00129 -3.10345 D17 -0.98679 0.00004 0.00000 0.00151 0.00151 -0.98529 D18 1.03259 0.00009 0.00000 0.00197 0.00197 1.03456 D19 1.15906 0.00005 0.00000 0.00083 0.00082 1.15988 D20 -3.00618 -0.00001 0.00000 0.00104 0.00104 -3.00514 D21 -0.98680 0.00004 0.00000 0.00151 0.00151 -0.98529 D22 0.95962 -0.00007 0.00000 -0.00065 -0.00065 0.95897 D23 3.10458 -0.00001 0.00000 -0.00050 -0.00050 3.10407 D24 -1.15801 -0.00007 0.00000 -0.00131 -0.00131 -1.15932 D25 -1.15801 -0.00007 0.00000 -0.00131 -0.00131 -1.15932 D26 0.98694 0.00000 0.00000 -0.00116 -0.00116 0.98578 D27 3.00754 -0.00007 0.00000 -0.00196 -0.00196 3.00558 D28 3.10457 -0.00001 0.00000 -0.00050 -0.00050 3.10407 D29 -1.03366 0.00006 0.00000 -0.00035 -0.00035 -1.03401 D30 0.98694 0.00000 0.00000 -0.00116 -0.00116 0.98579 D31 1.59368 0.00009 0.00000 -0.00135 -0.00134 1.59234 D32 -0.31369 0.00015 0.00000 -0.00116 -0.00116 -0.31486 D33 -2.87043 -0.00017 0.00000 -0.00067 -0.00067 -2.87110 D34 -1.19223 -0.00005 0.00000 -0.00173 -0.00173 -1.19396 D35 -3.09960 0.00001 0.00000 -0.00155 -0.00155 -3.10115 D36 0.62685 -0.00031 0.00000 -0.00106 -0.00106 0.62579 D37 -1.59216 0.00010 0.00000 -0.00018 -0.00018 -1.59234 D38 2.87064 -0.00013 0.00000 -0.00143 -0.00142 2.86921 D39 0.31417 0.00015 0.00000 0.00175 0.00175 0.31592 D40 1.19364 0.00026 0.00000 0.00029 0.00029 1.19393 D41 -0.62675 0.00003 0.00000 -0.00096 -0.00096 -0.62771 D42 3.09997 0.00032 0.00000 0.00221 0.00222 3.10218 Item Value Threshold Converged? Maximum Force 0.001415 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.008804 0.001800 NO RMS Displacement 0.003063 0.001200 NO Predicted change in Energy=-8.977158D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.404031 -0.000182 -0.315123 2 1 0 -1.768947 -0.000497 -1.327217 3 6 0 -0.982628 1.206582 0.229992 4 1 0 -1.294244 2.125907 -0.234349 5 1 0 -0.858438 1.279398 1.294626 6 6 0 -0.982845 -1.206474 0.230484 7 1 0 -0.856744 -1.278969 1.294835 8 1 0 -1.293588 -2.126155 -0.233682 9 6 0 1.404170 0.000237 0.315144 10 1 0 1.769090 0.000086 1.327235 11 6 0 0.983323 -1.206204 -0.230395 12 1 0 1.294318 -2.125772 0.233825 13 1 0 0.857236 -1.278793 -1.294741 14 6 0 0.982419 1.206848 -0.230040 15 1 0 0.858202 1.279568 -1.294678 16 1 0 1.293780 2.126289 0.234243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075870 0.000000 3 C 1.389608 2.121376 0.000000 4 H 2.130454 2.437477 1.076046 0.000000 5 H 2.127508 3.056341 1.074323 1.801186 0.000000 6 C 1.389325 2.121030 2.413056 3.379023 2.706923 7 H 2.127624 3.056429 2.706973 3.758057 2.558367 8 H 2.130396 2.437253 3.379175 4.252061 3.758040 9 C 2.878059 3.572956 2.675691 3.478772 2.777595 10 H 3.572959 4.423101 3.198676 4.042484 2.922603 11 C 2.676028 3.198708 3.146181 4.036123 3.449056 12 H 3.478586 4.041934 4.035973 4.999661 4.165913 13 H 2.776296 2.920946 3.447752 4.164766 4.024015 14 C 2.675688 3.198671 2.018177 2.455175 2.391365 15 H 2.777586 2.922590 2.391359 2.544329 3.106662 16 H 3.478774 4.042483 2.455180 2.630104 2.544343 6 7 8 9 10 6 C 0.000000 7 H 1.074244 0.000000 8 H 1.076022 1.801366 0.000000 9 C 2.676033 2.776309 3.478598 0.000000 10 H 3.198718 2.920965 4.041950 1.075870 0.000000 11 C 2.019462 2.391122 2.455737 1.389325 2.121033 12 H 2.455726 2.543596 2.629794 2.130397 2.437258 13 H 2.391116 3.105419 2.543602 2.127623 3.056431 14 C 3.146183 3.447760 4.035979 1.389608 2.121375 15 H 3.449054 4.024018 4.165916 2.127509 3.056341 16 H 4.036130 4.164780 4.999670 2.130453 2.437477 11 12 13 14 15 11 C 0.000000 12 H 1.076022 0.000000 13 H 1.074243 1.801368 0.000000 14 C 2.413053 3.379173 2.706967 0.000000 15 H 2.706920 3.758039 2.558361 1.074323 0.000000 16 H 3.379021 4.252061 3.758051 1.076047 1.801184 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 1.412083 -0.000069 0.277168 2 1 0 1.804150 -0.000293 1.279057 3 6 0 0.975938 1.206610 -0.256419 4 1 0 1.299805 2.126000 0.199330 5 1 0 0.823081 1.279373 -1.317321 6 6 0 0.976543 -1.206446 -0.256857 7 1 0 0.821808 -1.278993 -1.317419 8 1 0 1.299839 -2.126061 0.198787 9 6 0 -1.412087 -0.000134 -0.277168 10 1 0 -1.804158 -0.000375 -1.279055 11 6 0 -0.976486 -1.206489 0.256858 12 1 0 -1.299729 -2.126121 -0.198788 13 1 0 -0.821740 -1.279025 1.317419 14 6 0 -0.975994 1.206564 0.256418 15 1 0 -0.823134 1.279335 1.317318 16 1 0 -1.299910 2.125940 -0.199326 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5888297 4.0378914 2.4723731 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7795916957 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_frozencoordinates_secondstep_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000041 -0.000023 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321721 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060446 -0.000189760 -0.000062992 2 1 0.000010872 0.000010262 -0.000002598 3 6 0.000098880 -0.000041717 0.000086587 4 1 -0.000050745 -0.000055108 -0.000016064 5 1 0.000033963 -0.000030926 -0.000028219 6 6 -0.000259569 0.000217857 0.000048913 7 1 -0.000019744 0.000039438 0.000003544 8 1 -0.000057778 0.000050552 -0.000006952 9 6 0.000059730 -0.000189966 0.000062832 10 1 -0.000010928 0.000009883 0.000002533 11 6 0.000258453 0.000217354 -0.000048060 12 1 0.000058779 0.000050247 0.000006465 13 1 0.000020309 0.000039028 -0.000003604 14 6 -0.000098451 -0.000040806 -0.000086828 15 1 -0.000033623 -0.000031208 0.000028146 16 1 0.000050299 -0.000055129 0.000016295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259569 RMS 0.000090434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000314035 RMS 0.000064433 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04471 0.00834 0.01525 0.01892 0.02417 Eigenvalues --- 0.02493 0.03570 0.04542 0.06022 0.06038 Eigenvalues --- 0.06176 0.06244 0.07052 0.07154 0.07251 Eigenvalues --- 0.07744 0.07988 0.08011 0.08219 0.08614 Eigenvalues --- 0.09254 0.09992 0.11524 0.14751 0.15087 Eigenvalues --- 0.15251 0.16981 0.22075 0.36477 0.36477 Eigenvalues --- 0.36728 0.36738 0.36761 0.36777 0.36850 Eigenvalues --- 0.36860 0.36940 0.36946 0.44249 0.47080 Eigenvalues --- 0.49478 0.50446 Eigenvectors required to have negative eigenvalues: R6 R9 A19 A12 A25 1 -0.63342 0.57686 -0.11240 -0.11233 0.10624 A6 R2 R12 D39 D1 1 0.10618 0.09909 0.09905 0.09327 0.09317 RFO step: Lambda0=1.015164865D-06 Lambda=-2.26364720D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00087530 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03310 0.00000 0.00000 0.00000 0.00000 2.03310 R2 2.62598 -0.00007 0.00000 -0.00070 -0.00070 2.62528 R3 2.62544 -0.00027 0.00000 -0.00031 -0.00031 2.62513 R4 2.03343 -0.00003 0.00000 -0.00012 -0.00012 2.03331 R5 2.03018 -0.00003 0.00000 -0.00012 -0.00012 2.03006 R6 3.81380 -0.00001 0.00000 0.00554 0.00554 3.81934 R7 2.03003 0.00000 0.00000 -0.00002 -0.00002 2.03000 R8 2.03339 -0.00002 0.00000 -0.00010 -0.00010 2.03328 R9 3.81623 0.00031 0.00000 0.00108 0.00108 3.81731 R10 2.03310 0.00000 0.00000 0.00000 0.00000 2.03310 R11 2.62544 -0.00027 0.00000 -0.00031 -0.00031 2.62513 R12 2.62598 -0.00007 0.00000 -0.00070 -0.00070 2.62528 R13 2.03339 -0.00002 0.00000 -0.00010 -0.00010 2.03328 R14 2.03003 0.00000 0.00000 -0.00002 -0.00002 2.03000 R15 2.03018 -0.00003 0.00000 -0.00012 -0.00012 2.03005 R16 2.03343 -0.00003 0.00000 -0.00012 -0.00012 2.03331 A1 2.06251 0.00002 0.00000 0.00033 0.00033 2.06284 A2 2.06236 0.00006 0.00000 0.00052 0.00052 2.06288 A3 2.10369 -0.00009 0.00000 -0.00063 -0.00063 2.10306 A4 2.07698 -0.00007 0.00000 0.00000 0.00000 2.07698 A5 2.07448 0.00002 0.00000 0.00035 0.00035 2.07483 A6 1.77825 0.00005 0.00000 -0.00072 -0.00072 1.77753 A7 1.98581 0.00003 0.00000 0.00071 0.00071 1.98652 A8 1.75534 0.00002 0.00000 0.00000 0.00000 1.75533 A9 1.68437 -0.00003 0.00000 -0.00116 -0.00116 1.68321 A10 2.07519 0.00002 0.00000 -0.00028 -0.00028 2.07491 A11 2.07733 -0.00008 0.00000 -0.00024 -0.00024 2.07709 A12 1.77769 0.00001 0.00000 0.00025 0.00025 1.77794 A13 1.98627 0.00002 0.00000 0.00027 0.00027 1.98654 A14 1.68287 -0.00002 0.00000 0.00011 0.00011 1.68298 A15 1.75466 0.00006 0.00000 0.00009 0.00009 1.75475 A16 2.06237 0.00006 0.00000 0.00052 0.00052 2.06288 A17 2.06251 0.00002 0.00000 0.00033 0.00033 2.06284 A18 2.10368 -0.00009 0.00000 -0.00062 -0.00062 2.10306 A19 1.77769 0.00001 0.00000 0.00024 0.00024 1.77794 A20 1.75465 0.00006 0.00000 0.00010 0.00010 1.75475 A21 1.68286 -0.00001 0.00000 0.00012 0.00012 1.68298 A22 2.07733 -0.00008 0.00000 -0.00024 -0.00024 2.07709 A23 2.07519 0.00002 0.00000 -0.00028 -0.00028 2.07491 A24 1.98627 0.00002 0.00000 0.00027 0.00027 1.98654 A25 1.77825 0.00005 0.00000 -0.00072 -0.00072 1.77753 A26 1.68436 -0.00003 0.00000 -0.00115 -0.00115 1.68321 A27 1.75534 0.00002 0.00000 -0.00001 -0.00001 1.75533 A28 2.07448 0.00002 0.00000 0.00035 0.00035 2.07483 A29 2.07698 -0.00007 0.00000 0.00000 0.00000 2.07698 A30 1.98581 0.00003 0.00000 0.00072 0.00072 1.98652 D1 0.31591 0.00003 0.00000 -0.00063 -0.00063 0.31528 D2 2.86921 0.00001 0.00000 0.00155 0.00155 2.87076 D3 -1.59233 0.00001 0.00000 -0.00015 -0.00015 -1.59249 D4 3.10218 0.00003 0.00000 0.00018 0.00018 3.10235 D5 -0.62771 0.00001 0.00000 0.00236 0.00236 -0.62535 D6 1.19393 0.00001 0.00000 0.00065 0.00065 1.19459 D7 -2.87109 0.00003 0.00000 0.00011 0.00011 -2.87098 D8 -0.31487 -0.00002 0.00000 -0.00025 -0.00025 -0.31512 D9 1.59234 0.00003 0.00000 -0.00008 -0.00008 1.59226 D10 0.62580 0.00004 0.00000 -0.00066 -0.00066 0.62514 D11 -3.10116 -0.00001 0.00000 -0.00102 -0.00102 -3.10218 D12 -1.19396 0.00004 0.00000 -0.00084 -0.00085 -1.19481 D13 -0.95828 -0.00007 0.00000 -0.00115 -0.00115 -0.95943 D14 1.15988 -0.00004 0.00000 -0.00133 -0.00133 1.15855 D15 -3.10345 -0.00002 0.00000 -0.00089 -0.00089 -3.10434 D16 -3.10345 -0.00002 0.00000 -0.00089 -0.00089 -3.10434 D17 -0.98529 0.00001 0.00000 -0.00108 -0.00108 -0.98636 D18 1.03456 0.00004 0.00000 -0.00064 -0.00064 1.03393 D19 1.15988 -0.00004 0.00000 -0.00133 -0.00133 1.15855 D20 -3.00514 -0.00001 0.00000 -0.00152 -0.00152 -3.00666 D21 -0.98529 0.00001 0.00000 -0.00107 -0.00107 -0.98636 D22 0.95897 0.00008 0.00000 0.00061 0.00061 0.95958 D23 3.10407 0.00002 0.00000 0.00047 0.00047 3.10455 D24 -1.15932 0.00006 0.00000 0.00080 0.00080 -1.15851 D25 -1.15932 0.00006 0.00000 0.00080 0.00080 -1.15851 D26 0.98578 0.00000 0.00000 0.00067 0.00067 0.98646 D27 3.00558 0.00004 0.00000 0.00100 0.00100 3.00658 D28 3.10407 0.00002 0.00000 0.00047 0.00047 3.10455 D29 -1.03401 -0.00003 0.00000 0.00034 0.00034 -1.03367 D30 0.98579 0.00000 0.00000 0.00067 0.00067 0.98646 D31 1.59234 0.00003 0.00000 -0.00008 -0.00008 1.59226 D32 -0.31486 -0.00002 0.00000 -0.00026 -0.00026 -0.31512 D33 -2.87110 0.00003 0.00000 0.00012 0.00012 -2.87098 D34 -1.19396 0.00004 0.00000 -0.00085 -0.00085 -1.19480 D35 -3.10115 -0.00001 0.00000 -0.00103 -0.00103 -3.10218 D36 0.62579 0.00004 0.00000 -0.00065 -0.00065 0.62514 D37 -1.59234 0.00002 0.00000 -0.00015 -0.00015 -1.59249 D38 2.86921 0.00001 0.00000 0.00155 0.00155 2.87076 D39 0.31592 0.00003 0.00000 -0.00064 -0.00064 0.31528 D40 1.19393 0.00001 0.00000 0.00066 0.00066 1.19459 D41 -0.62771 0.00001 0.00000 0.00236 0.00236 -0.62535 D42 3.10218 0.00003 0.00000 0.00017 0.00017 3.10235 Item Value Threshold Converged? Maximum Force 0.000314 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.002660 0.001800 NO RMS Displacement 0.000875 0.001200 YES Predicted change in Energy=-6.240977D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.404601 -0.000147 -0.315521 2 1 0 -1.769455 -0.000247 -1.327636 3 6 0 -0.984035 1.206117 0.230405 4 1 0 -1.295600 2.125555 -0.233599 5 1 0 -0.858521 1.278131 1.294873 6 6 0 -0.983170 -1.206042 0.230354 7 1 0 -0.857395 -1.278000 1.294768 8 1 0 -1.293860 -2.125749 -0.233668 9 6 0 1.404737 0.000271 0.315540 10 1 0 1.769593 0.000333 1.327654 11 6 0 0.983647 -1.205775 -0.230265 12 1 0 1.294596 -2.125368 0.233811 13 1 0 0.857890 -1.277830 -1.294674 14 6 0 0.983827 1.206384 -0.230455 15 1 0 0.858291 1.278301 -1.294927 16 1 0 1.295131 2.125937 0.233496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075870 0.000000 3 C 1.389239 2.121248 0.000000 4 H 2.130071 2.437312 1.075982 0.000000 5 H 2.127338 3.056404 1.074259 1.801497 0.000000 6 C 1.389160 2.121207 2.412159 3.378224 2.705522 7 H 2.127293 3.056389 2.705503 3.756610 2.556132 8 H 2.130058 2.437359 3.378267 4.251305 3.756642 9 C 2.879343 3.574286 2.677227 3.479972 2.777473 10 H 3.574288 4.424413 3.200053 4.043450 2.922469 11 C 2.676665 3.199546 3.146619 4.036426 3.448103 12 H 3.479079 4.042606 4.036207 4.999793 4.164802 13 H 2.776703 2.921685 3.447977 4.164904 4.023028 14 C 2.677226 3.200051 2.021107 2.457778 2.392910 15 H 2.777471 2.922466 2.392909 2.546272 3.107170 16 H 3.479972 4.043449 2.457779 2.632502 2.546274 6 7 8 9 10 6 C 0.000000 7 H 1.074232 0.000000 8 H 1.075968 1.801471 0.000000 9 C 2.676667 2.776707 3.479082 0.000000 10 H 3.199549 2.921692 4.042610 1.075870 0.000000 11 C 2.020035 2.391731 2.456299 1.389160 2.121207 12 H 2.456296 2.544548 2.630331 2.130059 2.437359 13 H 2.391729 3.106028 2.544549 2.127292 3.056388 14 C 3.146620 3.447980 4.036209 1.389239 2.121248 15 H 3.448104 4.023031 4.164803 2.127338 3.056404 16 H 4.036427 4.164908 4.999795 2.130071 2.437312 11 12 13 14 15 11 C 0.000000 12 H 1.075968 0.000000 13 H 1.074232 1.801471 0.000000 14 C 2.412159 3.378267 2.705502 0.000000 15 H 2.705523 3.756643 2.556131 1.074259 0.000000 16 H 3.378224 4.251305 3.756609 1.075982 1.801497 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 1.412654 -0.000059 0.277599 2 1 0 1.804625 -0.000076 1.279524 3 6 0 0.977364 1.206127 -0.256837 4 1 0 1.301172 2.125624 0.198587 5 1 0 0.823226 1.278091 -1.317541 6 6 0 0.976858 -1.206032 -0.256702 7 1 0 0.822482 -1.278040 -1.317342 8 1 0 1.300065 -2.125680 0.198810 9 6 0 -1.412655 -0.000074 -0.277598 10 1 0 -1.804628 -0.000096 -1.279523 11 6 0 -0.976845 -1.206042 0.256702 12 1 0 -1.300039 -2.125694 -0.198810 13 1 0 -0.822465 -1.278047 1.317342 14 6 0 -0.977377 1.206117 0.256836 15 1 0 -0.823239 1.278084 1.317541 16 1 0 -1.301195 2.125611 -0.198588 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912565 4.0331754 2.4715881 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7605409832 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_frozencoordinates_secondstep_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000050 0.000009 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322325 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022421 0.000163530 -0.000037922 2 1 0.000013767 -0.000000870 0.000011389 3 6 -0.000062718 -0.000008046 -0.000016072 4 1 0.000013383 0.000014978 0.000000634 5 1 0.000035750 -0.000007935 -0.000021702 6 6 0.000101463 -0.000153309 0.000043643 7 1 -0.000031959 0.000007945 0.000010498 8 1 -0.000046109 -0.000016146 0.000014556 9 6 -0.000022671 0.000163794 0.000037927 10 1 -0.000013792 -0.000000879 -0.000011309 11 6 -0.000101751 -0.000153620 -0.000043565 12 1 0.000046364 -0.000016113 -0.000014683 13 1 0.000032104 0.000007802 -0.000010609 14 6 0.000062866 -0.000008022 0.000016183 15 1 -0.000035706 -0.000008020 0.000021664 16 1 -0.000013413 0.000014911 -0.000000630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163794 RMS 0.000055946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000160511 RMS 0.000030189 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05352 0.00812 0.01390 0.01986 0.02417 Eigenvalues --- 0.02439 0.03572 0.04542 0.05822 0.06037 Eigenvalues --- 0.06181 0.06246 0.07055 0.07151 0.07259 Eigenvalues --- 0.07748 0.07986 0.08011 0.08282 0.08757 Eigenvalues --- 0.09251 0.10014 0.11523 0.14752 0.15098 Eigenvalues --- 0.15637 0.16975 0.22075 0.36477 0.36478 Eigenvalues --- 0.36728 0.36737 0.36761 0.36778 0.36850 Eigenvalues --- 0.36863 0.36940 0.36946 0.44253 0.47187 Eigenvalues --- 0.49478 0.50982 Eigenvectors required to have negative eigenvalues: R6 R9 D5 D41 D35 1 0.59177 -0.56368 0.12659 0.12647 -0.11523 D11 D2 D38 A25 A6 1 -0.11519 0.10956 0.10953 -0.10906 -0.10900 RFO step: Lambda0=4.395738629D-08 Lambda=-3.84051850D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040200 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03310 -0.00002 0.00000 -0.00004 -0.00004 2.03306 R2 2.62528 -0.00002 0.00000 0.00009 0.00009 2.62537 R3 2.62513 0.00016 0.00000 0.00018 0.00018 2.62532 R4 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R5 2.03006 -0.00002 0.00000 -0.00005 -0.00005 2.03001 R6 3.81934 -0.00005 0.00000 -0.00107 -0.00107 3.81826 R7 2.03000 0.00001 0.00000 0.00001 0.00001 2.03001 R8 2.03328 0.00002 0.00000 0.00005 0.00005 2.03334 R9 3.81731 0.00000 0.00000 0.00117 0.00117 3.81848 R10 2.03310 -0.00002 0.00000 -0.00004 -0.00004 2.03306 R11 2.62513 0.00016 0.00000 0.00018 0.00018 2.62532 R12 2.62528 -0.00002 0.00000 0.00009 0.00009 2.62537 R13 2.03328 0.00002 0.00000 0.00005 0.00005 2.03334 R14 2.03000 0.00001 0.00000 0.00001 0.00001 2.03001 R15 2.03005 -0.00002 0.00000 -0.00005 -0.00005 2.03001 R16 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 A1 2.06284 -0.00001 0.00000 -0.00003 -0.00003 2.06280 A2 2.06288 -0.00001 0.00000 -0.00005 -0.00005 2.06284 A3 2.10306 0.00003 0.00000 0.00018 0.00018 2.10324 A4 2.07698 0.00001 0.00000 0.00024 0.00024 2.07722 A5 2.07483 0.00000 0.00000 -0.00009 -0.00009 2.07475 A6 1.77753 0.00001 0.00000 -0.00002 -0.00002 1.77751 A7 1.98652 0.00000 0.00000 0.00004 0.00004 1.98656 A8 1.75533 -0.00001 0.00000 -0.00016 -0.00016 1.75517 A9 1.68321 -0.00002 0.00000 -0.00017 -0.00017 1.68304 A10 2.07491 -0.00002 0.00000 -0.00016 -0.00016 2.07475 A11 2.07709 0.00001 0.00000 0.00011 0.00011 2.07720 A12 1.77794 -0.00003 0.00000 -0.00041 -0.00041 1.77752 A13 1.98654 -0.00001 0.00000 -0.00002 -0.00002 1.98652 A14 1.68298 0.00004 0.00000 0.00012 0.00012 1.68310 A15 1.75475 0.00003 0.00000 0.00044 0.00044 1.75519 A16 2.06288 -0.00001 0.00000 -0.00005 -0.00005 2.06284 A17 2.06284 -0.00001 0.00000 -0.00003 -0.00003 2.06280 A18 2.10306 0.00003 0.00000 0.00018 0.00018 2.10324 A19 1.77794 -0.00003 0.00000 -0.00041 -0.00041 1.77752 A20 1.75475 0.00003 0.00000 0.00044 0.00044 1.75519 A21 1.68298 0.00004 0.00000 0.00012 0.00012 1.68310 A22 2.07709 0.00001 0.00000 0.00011 0.00011 2.07720 A23 2.07491 -0.00002 0.00000 -0.00016 -0.00016 2.07475 A24 1.98654 -0.00001 0.00000 -0.00002 -0.00002 1.98652 A25 1.77753 0.00001 0.00000 -0.00002 -0.00002 1.77751 A26 1.68321 -0.00002 0.00000 -0.00017 -0.00017 1.68304 A27 1.75533 -0.00001 0.00000 -0.00016 -0.00016 1.75517 A28 2.07483 0.00000 0.00000 -0.00009 -0.00009 2.07475 A29 2.07698 0.00001 0.00000 0.00024 0.00024 2.07722 A30 1.98652 0.00000 0.00000 0.00004 0.00004 1.98656 D1 0.31528 -0.00001 0.00000 0.00011 0.00011 0.31539 D2 2.87076 0.00002 0.00000 0.00047 0.00047 2.87123 D3 -1.59249 -0.00001 0.00000 0.00022 0.00022 -1.59227 D4 3.10235 0.00000 0.00000 0.00041 0.00041 3.10276 D5 -0.62535 0.00003 0.00000 0.00077 0.00077 -0.62458 D6 1.19459 0.00000 0.00000 0.00052 0.00052 1.19510 D7 -2.87098 0.00001 0.00000 -0.00004 -0.00004 -2.87102 D8 -0.31512 -0.00002 0.00000 -0.00018 -0.00018 -0.31530 D9 1.59226 -0.00001 0.00000 0.00013 0.00013 1.59239 D10 0.62514 0.00000 0.00000 -0.00034 -0.00034 0.62480 D11 -3.10218 -0.00004 0.00000 -0.00048 -0.00048 -3.10266 D12 -1.19481 -0.00002 0.00000 -0.00017 -0.00017 -1.19498 D13 -0.95943 0.00002 0.00000 -0.00017 -0.00017 -0.95959 D14 1.15855 0.00001 0.00000 -0.00032 -0.00032 1.15823 D15 -3.10434 0.00000 0.00000 -0.00036 -0.00036 -3.10470 D16 -3.10434 0.00000 0.00000 -0.00036 -0.00036 -3.10470 D17 -0.98636 -0.00001 0.00000 -0.00051 -0.00051 -0.98687 D18 1.03393 -0.00001 0.00000 -0.00055 -0.00055 1.03338 D19 1.15855 0.00001 0.00000 -0.00032 -0.00032 1.15823 D20 -3.00666 0.00000 0.00000 -0.00047 -0.00047 -3.00712 D21 -0.98636 -0.00001 0.00000 -0.00051 -0.00051 -0.98687 D22 0.95958 -0.00003 0.00000 -0.00021 -0.00021 0.95937 D23 3.10455 -0.00002 0.00000 -0.00008 -0.00008 3.10447 D24 -1.15851 -0.00001 0.00000 0.00003 0.00003 -1.15849 D25 -1.15851 -0.00001 0.00000 0.00003 0.00003 -1.15849 D26 0.98646 0.00000 0.00000 0.00016 0.00016 0.98661 D27 3.00658 0.00001 0.00000 0.00026 0.00026 3.00684 D28 3.10455 -0.00002 0.00000 -0.00008 -0.00008 3.10447 D29 -1.03367 -0.00001 0.00000 0.00006 0.00006 -1.03361 D30 0.98646 0.00000 0.00000 0.00016 0.00016 0.98661 D31 1.59226 -0.00001 0.00000 0.00013 0.00013 1.59239 D32 -0.31512 -0.00002 0.00000 -0.00018 -0.00018 -0.31530 D33 -2.87098 0.00001 0.00000 -0.00004 -0.00004 -2.87102 D34 -1.19480 -0.00002 0.00000 -0.00017 -0.00017 -1.19498 D35 -3.10218 -0.00004 0.00000 -0.00048 -0.00048 -3.10266 D36 0.62514 0.00000 0.00000 -0.00034 -0.00034 0.62480 D37 -1.59249 -0.00001 0.00000 0.00022 0.00022 -1.59227 D38 2.87076 0.00002 0.00000 0.00047 0.00047 2.87123 D39 0.31528 -0.00001 0.00000 0.00011 0.00011 0.31539 D40 1.19459 0.00000 0.00000 0.00052 0.00052 1.19510 D41 -0.62535 0.00003 0.00000 0.00077 0.00077 -0.62458 D42 3.10235 0.00000 0.00000 0.00041 0.00041 3.10276 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001401 0.001800 YES RMS Displacement 0.000402 0.001200 YES Predicted change in Energy=-1.700501D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0002 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0211 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,11) 2.02 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3892 -DE/DX = 0.0002 ! ! R12 R(9,14) 1.3892 -DE/DX = 0.0 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1918 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1946 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4964 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0021 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8791 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.845 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8195 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.5731 -DE/DX = 0.0 ! ! A9 A(5,3,14) 96.4408 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8835 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0086 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8682 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8203 -DE/DX = 0.0 ! ! A14 A(7,6,11) 96.4278 -DE/DX = 0.0 ! ! A15 A(8,6,11) 100.54 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1946 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1918 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.4964 -DE/DX = 0.0 ! ! A19 A(6,11,9) 101.8683 -DE/DX = 0.0 ! ! A20 A(6,11,12) 100.5398 -DE/DX = 0.0 ! ! A21 A(6,11,13) 96.4276 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0087 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8835 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8203 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.845 -DE/DX = 0.0 ! ! A26 A(3,14,15) 96.4407 -DE/DX = 0.0 ! ! A27 A(3,14,16) 100.5732 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.8791 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.0021 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8194 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0642 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4825 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -91.2427 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7518 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.83 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 68.4448 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -164.4951 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -18.055 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 91.2297 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 35.8179 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -177.742 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) -68.4573 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) -54.9711 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) 66.3801 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) -177.8657 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) -177.8656 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) -56.5145 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) 59.2398 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) 66.3801 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) -172.2688 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) -56.5145 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) 54.9798 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) 177.8775 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) -66.3779 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) -66.378 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 56.5197 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) 172.2643 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) 177.8774 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -59.2249 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) 56.5197 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) 91.2298 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -18.0548 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -164.4951 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) -68.4572 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -177.7418 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 35.8179 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) -91.2428 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 164.4824 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 18.0642 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) 68.4447 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -35.83 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 177.7517 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.404601 -0.000147 -0.315521 2 1 0 -1.769455 -0.000247 -1.327636 3 6 0 -0.984035 1.206117 0.230405 4 1 0 -1.295600 2.125555 -0.233599 5 1 0 -0.858521 1.278131 1.294873 6 6 0 -0.983170 -1.206042 0.230354 7 1 0 -0.857395 -1.278000 1.294768 8 1 0 -1.293860 -2.125749 -0.233668 9 6 0 1.404737 0.000271 0.315540 10 1 0 1.769593 0.000333 1.327654 11 6 0 0.983647 -1.205775 -0.230265 12 1 0 1.294596 -2.125368 0.233811 13 1 0 0.857890 -1.277830 -1.294674 14 6 0 0.983827 1.206384 -0.230455 15 1 0 0.858291 1.278301 -1.294927 16 1 0 1.295131 2.125937 0.233496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075870 0.000000 3 C 1.389239 2.121248 0.000000 4 H 2.130071 2.437312 1.075982 0.000000 5 H 2.127338 3.056404 1.074259 1.801497 0.000000 6 C 1.389160 2.121207 2.412159 3.378224 2.705522 7 H 2.127293 3.056389 2.705503 3.756610 2.556132 8 H 2.130058 2.437359 3.378267 4.251305 3.756642 9 C 2.879343 3.574286 2.677227 3.479972 2.777473 10 H 3.574288 4.424413 3.200053 4.043450 2.922469 11 C 2.676665 3.199546 3.146619 4.036426 3.448103 12 H 3.479079 4.042606 4.036207 4.999793 4.164802 13 H 2.776703 2.921685 3.447977 4.164904 4.023028 14 C 2.677226 3.200051 2.021107 2.457778 2.392910 15 H 2.777471 2.922466 2.392909 2.546272 3.107170 16 H 3.479972 4.043449 2.457779 2.632502 2.546274 6 7 8 9 10 6 C 0.000000 7 H 1.074232 0.000000 8 H 1.075968 1.801471 0.000000 9 C 2.676667 2.776707 3.479082 0.000000 10 H 3.199549 2.921692 4.042610 1.075870 0.000000 11 C 2.020035 2.391731 2.456299 1.389160 2.121207 12 H 2.456296 2.544548 2.630331 2.130059 2.437359 13 H 2.391729 3.106028 2.544549 2.127292 3.056388 14 C 3.146620 3.447980 4.036209 1.389239 2.121248 15 H 3.448104 4.023031 4.164803 2.127338 3.056404 16 H 4.036427 4.164908 4.999795 2.130071 2.437312 11 12 13 14 15 11 C 0.000000 12 H 1.075968 0.000000 13 H 1.074232 1.801471 0.000000 14 C 2.412159 3.378267 2.705502 0.000000 15 H 2.705523 3.756643 2.556131 1.074259 0.000000 16 H 3.378224 4.251305 3.756609 1.075982 1.801497 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 1.412654 -0.000059 0.277599 2 1 0 1.804625 -0.000076 1.279524 3 6 0 0.977364 1.206127 -0.256837 4 1 0 1.301172 2.125624 0.198587 5 1 0 0.823226 1.278091 -1.317541 6 6 0 0.976858 -1.206032 -0.256702 7 1 0 0.822482 -1.278040 -1.317342 8 1 0 1.300065 -2.125680 0.198810 9 6 0 -1.412655 -0.000074 -0.277598 10 1 0 -1.804628 -0.000096 -1.279523 11 6 0 -0.976845 -1.206042 0.256702 12 1 0 -1.300039 -2.125694 -0.198810 13 1 0 -0.822465 -1.278047 1.317342 14 6 0 -0.977377 1.206117 0.256836 15 1 0 -0.823239 1.278084 1.317541 16 1 0 -1.301195 2.125611 -0.198588 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912565 4.0331754 2.4715881 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10055 -1.03229 -0.95522 -0.87204 Alpha occ. eigenvalues -- -0.76460 -0.74764 -0.65471 -0.63084 -0.60684 Alpha occ. eigenvalues -- -0.57225 -0.52885 -0.50795 -0.50755 -0.50298 Alpha occ. eigenvalues -- -0.47900 -0.33707 -0.28110 Alpha virt. eigenvalues -- 0.14417 0.20674 0.28000 0.28798 0.30970 Alpha virt. eigenvalues -- 0.32786 0.33096 0.34110 0.37756 0.38025 Alpha virt. eigenvalues -- 0.38458 0.38823 0.41871 0.53031 0.53985 Alpha virt. eigenvalues -- 0.57311 0.57358 0.88004 0.88844 0.89370 Alpha virt. eigenvalues -- 0.93596 0.97945 0.98264 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07497 1.09166 1.12131 1.14690 1.20029 Alpha virt. eigenvalues -- 1.26120 1.28957 1.29577 1.31545 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40627 1.41959 1.43379 Alpha virt. eigenvalues -- 1.45973 1.48847 1.61269 1.62737 1.67695 Alpha virt. eigenvalues -- 1.77726 1.95837 2.00046 2.28255 2.30796 Alpha virt. eigenvalues -- 2.75419 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303701 0.407700 0.438592 -0.044503 -0.049736 0.438285 2 H 0.407700 0.468710 -0.042364 -0.002380 0.002274 -0.042383 3 C 0.438592 -0.042364 5.372813 0.387642 0.397084 -0.112903 4 H -0.044503 -0.002380 0.387642 0.471801 -0.024084 0.003389 5 H -0.049736 0.002274 0.397084 -0.024084 0.474389 0.000555 6 C 0.438285 -0.042383 -0.112903 0.003389 0.000555 5.373427 7 H -0.049713 0.002274 0.000556 -0.000042 0.001854 0.397093 8 H -0.044488 -0.002378 0.003388 -0.000062 -0.000042 0.387646 9 C -0.052602 0.000009 -0.055713 0.001080 -0.006380 -0.055838 10 H 0.000009 0.000004 0.000216 -0.000016 0.000396 0.000217 11 C -0.055838 0.000217 -0.018471 0.000187 0.000460 0.093430 12 H 0.001086 -0.000016 0.000187 0.000000 -0.000011 -0.010594 13 H -0.006390 0.000398 0.000461 -0.000011 -0.000005 -0.021038 14 C -0.055713 0.000216 0.093259 -0.010523 -0.020954 -0.018471 15 H -0.006380 0.000396 -0.020954 -0.000560 0.000955 0.000460 16 H 0.001080 -0.000016 -0.010523 -0.000290 -0.000560 0.000187 7 8 9 10 11 12 1 C -0.049713 -0.044488 -0.052602 0.000009 -0.055838 0.001086 2 H 0.002274 -0.002378 0.000009 0.000004 0.000217 -0.000016 3 C 0.000556 0.003388 -0.055713 0.000216 -0.018471 0.000187 4 H -0.000042 -0.000062 0.001080 -0.000016 0.000187 0.000000 5 H 0.001854 -0.000042 -0.006380 0.000396 0.000460 -0.000011 6 C 0.397093 0.387646 -0.055838 0.000217 0.093430 -0.010594 7 H 0.474357 -0.024066 -0.006390 0.000398 -0.021037 -0.000565 8 H -0.024066 0.471772 0.001086 -0.000016 -0.010594 -0.000293 9 C -0.006390 0.001086 5.303701 0.407700 0.438285 -0.044488 10 H 0.000398 -0.000016 0.407700 0.468710 -0.042383 -0.002378 11 C -0.021037 -0.010594 0.438285 -0.042383 5.373426 0.387646 12 H -0.000565 -0.000293 -0.044488 -0.002378 0.387646 0.471772 13 H 0.000961 -0.000565 -0.049713 0.002274 0.397093 -0.024065 14 C 0.000461 0.000187 0.438593 -0.042364 -0.112903 0.003388 15 H -0.000005 -0.000011 -0.049736 0.002274 0.000555 -0.000042 16 H -0.000011 0.000000 -0.044503 -0.002380 0.003389 -0.000062 13 14 15 16 1 C -0.006390 -0.055713 -0.006380 0.001080 2 H 0.000398 0.000216 0.000396 -0.000016 3 C 0.000461 0.093259 -0.020954 -0.010523 4 H -0.000011 -0.010523 -0.000560 -0.000290 5 H -0.000005 -0.020954 0.000955 -0.000560 6 C -0.021038 -0.018471 0.000460 0.000187 7 H 0.000961 0.000461 -0.000005 -0.000011 8 H -0.000565 0.000187 -0.000011 0.000000 9 C -0.049713 0.438593 -0.049736 -0.044503 10 H 0.002274 -0.042364 0.002274 -0.002380 11 C 0.397093 -0.112903 0.000555 0.003389 12 H -0.024065 0.003388 -0.000042 -0.000062 13 H 0.474357 0.000556 0.001854 -0.000042 14 C 0.000556 5.372812 0.397084 0.387642 15 H 0.001854 0.397084 0.474389 -0.024084 16 H -0.000042 0.387642 -0.024084 0.471801 Mulliken charges: 1 1 C -0.225093 2 H 0.207340 3 C -0.433271 4 H 0.218373 5 H 0.223804 6 C -0.433462 7 H 0.223874 8 H 0.218435 9 C -0.225093 10 H 0.207340 11 C -0.433462 12 H 0.218435 13 H 0.223874 14 C -0.433271 15 H 0.223804 16 H 0.218373 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017753 3 C 0.008906 6 C 0.008847 9 C -0.017754 11 C 0.008848 14 C 0.008906 Electronic spatial extent (au): = 569.8925 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0007 Z= 0.0000 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3747 YY= -35.6432 ZZ= -36.8757 XY= -0.0001 XZ= 2.0264 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4102 YY= 3.3213 ZZ= 2.0888 XY= -0.0001 XZ= 2.0264 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0034 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0082 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0002 YYZ= 0.0000 XYZ= -0.0030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6895 YYYY= -308.1971 ZZZZ= -86.4923 XXXY= -0.0004 XXXZ= 13.2457 YYYX= -0.0001 YYYZ= 0.0001 ZZZX= 2.6552 ZZZY= 0.0000 XXYY= -111.4966 XXZZ= -73.4674 YYZZ= -68.8149 XXYZ= 0.0000 YYXZ= 4.0267 ZZXY= 0.0000 N-N= 2.317605409832D+02 E-N=-1.001862354946D+03 KE= 2.312273052677D+02 1|1| IMPERIAL COLLEGE-CHWS-274|FTS|RHF|3-21G|C6H10|FV611|17-Mar-2014|0 ||# opt=(ts,modredundant) freq hf/3-21g geom=connectivity||Chair TS - Frozen Coordinate Optimisation + Frequency Analysis||0,1|C,-1.40460116 11,-0.0001470175,-0.3155207663|H,-1.7694553839,-0.0002473347,-1.327636 0769|C,-0.9840353354,1.2061173209,0.2304046987|H,-1.2956002661,2.12555 49028,-0.2335989559|H,-0.8585213227,1.2781310066,1.2948728159|C,-0.983 1701535,-1.2060415909,0.2303543966|H,-0.8573948112,-1.278000434,1.2947 682715|H,-1.2938600608,-2.1257493532,-0.2336676369|C,1.4047365757,0.00 02706028,0.3155400564|H,1.7695929007,0.0003326898,1.3276544933|C,0.983 6469181,-1.2057748437,-0.2302646971|H,1.2945958284,-2.1253680714,0.233 8107372|H,0.8578895868,-1.2778300973,-1.2946740002|C,0.9838266469,1.20 6383924,-0.2304545639|H,0.8582909115,1.2783012086,-1.2949265957|H,1.29 51306765,2.1259369371,0.2334956933||Version=EM64W-G09RevD.01|State=1-A |HF=-231.6193223|RMSD=7.966e-009|RMSF=5.595e-005|Dipole=-0.0000014,-0. 0002587,0.|Quadrupole=-4.0993812,2.4693189,1.6300623,-0.0008903,1.3543 718,0.0001648|PG=C01 [X(C6H10)]||@ THAT'S WHAT MAKES US A GREAT COUNTRY. THE LITTLE THINGS ARE SERIOUS AND THE BIG ONES ARE NOT. WILL ROGERS Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 17 14:10:50 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_frozencoordinates_secondstep_optfreq.chk" -------------------------------------------------------------- Chair TS - Frozen Coordinate Optimisation + Frequency Analysis -------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4046011611,-0.0001470175,-0.3155207663 H,0,-1.7694553839,-0.0002473347,-1.3276360769 C,0,-0.9840353354,1.2061173209,0.2304046987 H,0,-1.2956002661,2.1255549028,-0.2335989559 H,0,-0.8585213227,1.2781310066,1.2948728159 C,0,-0.9831701535,-1.2060415909,0.2303543966 H,0,-0.8573948112,-1.278000434,1.2947682715 H,0,-1.2938600608,-2.1257493532,-0.2336676369 C,0,1.4047365757,0.0002706028,0.3155400564 H,0,1.7695929007,0.0003326898,1.3276544933 C,0,0.9836469181,-1.2057748437,-0.2302646971 H,0,1.2945958284,-2.1253680714,0.2338107372 H,0,0.8578895868,-1.2778300973,-1.2946740002 C,0,0.9838266469,1.206383924,-0.2304545639 H,0,0.8582909115,1.2783012086,-1.2949265957 H,0,1.2951306765,2.1259369371,0.2334956933 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.0211 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.02 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3892 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3892 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1918 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1946 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.4964 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0021 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8791 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 101.845 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8195 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 100.5731 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 96.4408 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.8835 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 119.0086 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 101.8682 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8203 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 96.4278 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 100.54 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1946 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1918 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.4964 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 101.8683 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 100.5398 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 96.4276 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 119.0087 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.8835 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8203 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 101.845 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 96.4407 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 100.5732 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.8791 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 119.0021 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8194 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0642 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.4825 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -91.2427 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.7518 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -35.83 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) 68.4448 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -164.4951 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -18.055 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 91.2297 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 35.8179 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -177.742 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) -68.4573 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) -54.9711 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) 66.3801 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) -177.8657 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) -177.8656 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) -56.5145 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) 59.2398 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) 66.3801 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) -172.2688 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) -56.5145 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) 54.9798 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) 177.8775 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) -66.3779 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) -66.378 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) 56.5197 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) 172.2643 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) 177.8774 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) -59.2249 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) 56.5197 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) 91.2298 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) -18.0548 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) -164.4951 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) -68.4572 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) -177.7418 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) 35.8179 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) -91.2428 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) 164.4824 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 18.0642 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) 68.4447 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -35.83 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 177.7517 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.404601 -0.000147 -0.315521 2 1 0 -1.769455 -0.000247 -1.327636 3 6 0 -0.984035 1.206117 0.230405 4 1 0 -1.295600 2.125555 -0.233599 5 1 0 -0.858521 1.278131 1.294873 6 6 0 -0.983170 -1.206042 0.230354 7 1 0 -0.857395 -1.278000 1.294768 8 1 0 -1.293860 -2.125749 -0.233668 9 6 0 1.404737 0.000271 0.315540 10 1 0 1.769593 0.000333 1.327654 11 6 0 0.983647 -1.205775 -0.230265 12 1 0 1.294596 -2.125368 0.233811 13 1 0 0.857890 -1.277830 -1.294674 14 6 0 0.983827 1.206384 -0.230455 15 1 0 0.858291 1.278301 -1.294927 16 1 0 1.295131 2.125937 0.233496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075870 0.000000 3 C 1.389239 2.121248 0.000000 4 H 2.130071 2.437312 1.075982 0.000000 5 H 2.127338 3.056404 1.074259 1.801497 0.000000 6 C 1.389160 2.121207 2.412159 3.378224 2.705522 7 H 2.127293 3.056389 2.705503 3.756610 2.556132 8 H 2.130058 2.437359 3.378267 4.251305 3.756642 9 C 2.879343 3.574286 2.677227 3.479972 2.777473 10 H 3.574288 4.424413 3.200053 4.043450 2.922469 11 C 2.676665 3.199546 3.146619 4.036426 3.448103 12 H 3.479079 4.042606 4.036207 4.999793 4.164802 13 H 2.776703 2.921685 3.447977 4.164904 4.023028 14 C 2.677226 3.200051 2.021107 2.457778 2.392910 15 H 2.777471 2.922466 2.392909 2.546272 3.107170 16 H 3.479972 4.043449 2.457779 2.632502 2.546274 6 7 8 9 10 6 C 0.000000 7 H 1.074232 0.000000 8 H 1.075968 1.801471 0.000000 9 C 2.676667 2.776707 3.479082 0.000000 10 H 3.199549 2.921692 4.042610 1.075870 0.000000 11 C 2.020035 2.391731 2.456299 1.389160 2.121207 12 H 2.456296 2.544548 2.630331 2.130059 2.437359 13 H 2.391729 3.106028 2.544549 2.127292 3.056388 14 C 3.146620 3.447980 4.036209 1.389239 2.121248 15 H 3.448104 4.023031 4.164803 2.127338 3.056404 16 H 4.036427 4.164908 4.999795 2.130071 2.437312 11 12 13 14 15 11 C 0.000000 12 H 1.075968 0.000000 13 H 1.074232 1.801471 0.000000 14 C 2.412159 3.378267 2.705502 0.000000 15 H 2.705523 3.756643 2.556131 1.074259 0.000000 16 H 3.378224 4.251305 3.756609 1.075982 1.801497 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 1.412654 -0.000059 0.277599 2 1 0 1.804625 -0.000076 1.279524 3 6 0 0.977364 1.206127 -0.256837 4 1 0 1.301172 2.125624 0.198587 5 1 0 0.823226 1.278091 -1.317541 6 6 0 0.976858 -1.206032 -0.256702 7 1 0 0.822482 -1.278040 -1.317342 8 1 0 1.300065 -2.125680 0.198810 9 6 0 -1.412655 -0.000074 -0.277598 10 1 0 -1.804628 -0.000096 -1.279523 11 6 0 -0.976845 -1.206042 0.256702 12 1 0 -1.300039 -2.125694 -0.198810 13 1 0 -0.822465 -1.278047 1.317342 14 6 0 -0.977377 1.206117 0.256836 15 1 0 -0.823239 1.278084 1.317541 16 1 0 -1.301195 2.125611 -0.198588 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912565 4.0331754 2.4715881 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7605409832 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_frozencoordinates_secondstep_optfreq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322325 A.U. after 1 cycles NFock= 1 Conv=0.77D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.14D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.75D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.93D-08 6.79D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 1.73D-09 1.40D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.84D-10 3.54D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 3.00D-12 5.51D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.95D-13 1.24D-07. 1 vectors produced by pass 11 Test12= 3.91D-14 3.33D-08 XBig12= 1.65D-14 3.79D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 302 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10055 -1.03229 -0.95522 -0.87204 Alpha occ. eigenvalues -- -0.76460 -0.74764 -0.65471 -0.63084 -0.60684 Alpha occ. eigenvalues -- -0.57225 -0.52885 -0.50795 -0.50755 -0.50298 Alpha occ. eigenvalues -- -0.47900 -0.33707 -0.28110 Alpha virt. eigenvalues -- 0.14417 0.20674 0.28000 0.28798 0.30970 Alpha virt. eigenvalues -- 0.32786 0.33096 0.34110 0.37756 0.38025 Alpha virt. eigenvalues -- 0.38458 0.38823 0.41871 0.53031 0.53985 Alpha virt. eigenvalues -- 0.57311 0.57358 0.88004 0.88844 0.89370 Alpha virt. eigenvalues -- 0.93596 0.97945 0.98264 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07497 1.09166 1.12131 1.14690 1.20029 Alpha virt. eigenvalues -- 1.26120 1.28957 1.29577 1.31545 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40627 1.41959 1.43379 Alpha virt. eigenvalues -- 1.45973 1.48847 1.61269 1.62737 1.67695 Alpha virt. eigenvalues -- 1.77726 1.95837 2.00046 2.28255 2.30796 Alpha virt. eigenvalues -- 2.75419 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303701 0.407700 0.438592 -0.044503 -0.049736 0.438285 2 H 0.407700 0.468710 -0.042364 -0.002380 0.002274 -0.042383 3 C 0.438592 -0.042364 5.372813 0.387642 0.397084 -0.112903 4 H -0.044503 -0.002380 0.387642 0.471801 -0.024084 0.003389 5 H -0.049736 0.002274 0.397084 -0.024084 0.474389 0.000555 6 C 0.438285 -0.042383 -0.112903 0.003389 0.000555 5.373427 7 H -0.049713 0.002274 0.000556 -0.000042 0.001854 0.397093 8 H -0.044488 -0.002378 0.003388 -0.000062 -0.000042 0.387646 9 C -0.052602 0.000009 -0.055713 0.001080 -0.006380 -0.055838 10 H 0.000009 0.000004 0.000216 -0.000016 0.000396 0.000217 11 C -0.055838 0.000217 -0.018471 0.000187 0.000460 0.093430 12 H 0.001086 -0.000016 0.000187 0.000000 -0.000011 -0.010594 13 H -0.006390 0.000398 0.000461 -0.000011 -0.000005 -0.021038 14 C -0.055713 0.000216 0.093259 -0.010523 -0.020954 -0.018471 15 H -0.006380 0.000396 -0.020954 -0.000560 0.000955 0.000460 16 H 0.001080 -0.000016 -0.010523 -0.000290 -0.000560 0.000187 7 8 9 10 11 12 1 C -0.049713 -0.044488 -0.052602 0.000009 -0.055838 0.001086 2 H 0.002274 -0.002378 0.000009 0.000004 0.000217 -0.000016 3 C 0.000556 0.003388 -0.055713 0.000216 -0.018471 0.000187 4 H -0.000042 -0.000062 0.001080 -0.000016 0.000187 0.000000 5 H 0.001854 -0.000042 -0.006380 0.000396 0.000460 -0.000011 6 C 0.397093 0.387646 -0.055838 0.000217 0.093430 -0.010594 7 H 0.474357 -0.024066 -0.006390 0.000398 -0.021037 -0.000565 8 H -0.024066 0.471772 0.001086 -0.000016 -0.010594 -0.000293 9 C -0.006390 0.001086 5.303701 0.407700 0.438285 -0.044488 10 H 0.000398 -0.000016 0.407700 0.468710 -0.042383 -0.002378 11 C -0.021037 -0.010594 0.438285 -0.042383 5.373426 0.387646 12 H -0.000565 -0.000293 -0.044488 -0.002378 0.387646 0.471772 13 H 0.000961 -0.000565 -0.049713 0.002274 0.397093 -0.024065 14 C 0.000461 0.000187 0.438593 -0.042364 -0.112903 0.003388 15 H -0.000005 -0.000011 -0.049736 0.002274 0.000555 -0.000042 16 H -0.000011 0.000000 -0.044503 -0.002380 0.003389 -0.000062 13 14 15 16 1 C -0.006390 -0.055713 -0.006380 0.001080 2 H 0.000398 0.000216 0.000396 -0.000016 3 C 0.000461 0.093259 -0.020954 -0.010523 4 H -0.000011 -0.010523 -0.000560 -0.000290 5 H -0.000005 -0.020954 0.000955 -0.000560 6 C -0.021038 -0.018471 0.000460 0.000187 7 H 0.000961 0.000461 -0.000005 -0.000011 8 H -0.000565 0.000187 -0.000011 0.000000 9 C -0.049713 0.438593 -0.049736 -0.044503 10 H 0.002274 -0.042364 0.002274 -0.002380 11 C 0.397093 -0.112903 0.000555 0.003389 12 H -0.024065 0.003388 -0.000042 -0.000062 13 H 0.474357 0.000556 0.001854 -0.000042 14 C 0.000556 5.372812 0.397084 0.387642 15 H 0.001854 0.397084 0.474389 -0.024084 16 H -0.000042 0.387642 -0.024084 0.471801 Mulliken charges: 1 1 C -0.225093 2 H 0.207340 3 C -0.433271 4 H 0.218373 5 H 0.223804 6 C -0.433462 7 H 0.223874 8 H 0.218435 9 C -0.225093 10 H 0.207340 11 C -0.433462 12 H 0.218435 13 H 0.223874 14 C -0.433271 15 H 0.223804 16 H 0.218373 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017753 3 C 0.008906 6 C 0.008847 9 C -0.017754 11 C 0.008848 14 C 0.008906 APT charges: 1 1 C -0.212347 2 H 0.027455 3 C 0.084212 4 H 0.017982 5 H -0.009715 6 C 0.084135 7 H -0.009684 8 H 0.017963 9 C -0.212348 10 H 0.027455 11 C 0.084135 12 H 0.017963 13 H -0.009684 14 C 0.084213 15 H -0.009716 16 H 0.017981 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.184892 3 C 0.092478 6 C 0.092414 9 C -0.184893 11 C 0.092414 14 C 0.092479 Electronic spatial extent (au): = 569.8925 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0007 Z= 0.0000 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3747 YY= -35.6432 ZZ= -36.8757 XY= -0.0001 XZ= 2.0264 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4102 YY= 3.3213 ZZ= 2.0888 XY= -0.0001 XZ= 2.0264 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0034 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0082 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0002 YYZ= 0.0000 XYZ= -0.0030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6895 YYYY= -308.1972 ZZZZ= -86.4923 XXXY= -0.0004 XXXZ= 13.2457 YYYX= -0.0001 YYYZ= 0.0001 ZZZX= 2.6552 ZZZY= 0.0000 XXYY= -111.4966 XXZZ= -73.4674 YYZZ= -68.8149 XXYZ= 0.0000 YYXZ= 4.0267 ZZXY= 0.0000 N-N= 2.317605409832D+02 E-N=-1.001862354916D+03 KE= 2.312273052546D+02 Exact polarizability: 64.162 0.000 70.936 5.800 0.000 49.762 Approx polarizability: 63.868 0.000 69.187 7.397 0.000 45.875 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.8026 -7.2481 -4.7687 -0.0004 -0.0003 -0.0002 Low frequencies --- 3.9405 209.3830 395.9328 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0406884 2.5560952 0.4524582 Diagonal vibrational hyperpolarizability: -0.0000015 -0.0602413 0.0000173 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.8026 209.3830 395.9328 Red. masses -- 9.8837 2.2190 6.7658 Frc consts -- 3.8946 0.0573 0.6249 IR Inten -- 5.8495 1.5742 0.0000 Raman Activ -- 0.0006 0.0000 16.9147 Depolar (P) -- 0.3409 0.6949 0.3831 Depolar (U) -- 0.5085 0.8200 0.5540 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 2 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 3 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 4 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 5 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 6 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 7 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 8 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.24 -0.01 -0.02 9 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 10 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 11 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 12 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.24 -0.01 0.02 13 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 14 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 15 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 16 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 4 5 6 A A A Frequencies -- 419.1888 422.0411 497.0452 Red. masses -- 4.3747 1.9986 1.8038 Frc consts -- 0.4529 0.2097 0.2626 IR Inten -- 0.0020 6.3660 0.0000 Raman Activ -- 17.2214 0.0043 3.8792 Depolar (P) -- 0.7500 0.7500 0.5425 Depolar (U) -- 0.8571 0.8571 0.7034 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 2 1 -0.01 0.11 0.01 -0.37 0.00 0.25 -0.10 0.00 0.15 3 6 0.20 0.17 -0.04 0.04 -0.06 -0.06 0.00 -0.09 -0.06 4 1 0.16 0.14 0.04 -0.02 0.02 -0.16 -0.05 0.04 -0.28 5 1 0.26 0.22 -0.05 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 6 6 -0.19 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 7 1 -0.25 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 8 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 9 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 10 1 -0.01 -0.11 0.01 -0.37 0.00 0.25 0.10 0.00 -0.15 11 6 -0.19 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 12 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 13 1 -0.25 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 14 6 0.20 -0.17 -0.04 0.04 0.06 -0.06 0.00 -0.09 0.06 15 1 0.26 -0.22 -0.05 0.18 0.24 -0.09 0.02 -0.36 0.08 16 1 0.16 -0.14 0.04 -0.02 -0.02 -0.16 0.05 0.04 0.28 7 8 9 A A A Frequencies -- 528.0531 574.7060 876.2398 Red. masses -- 1.5776 2.6383 1.6027 Frc consts -- 0.2592 0.5134 0.7250 IR Inten -- 1.2902 0.0000 171.5628 Raman Activ -- 0.0000 36.2015 0.0001 Depolar (P) -- 0.7500 0.7495 0.7498 Depolar (U) -- 0.8571 0.8568 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.05 0.22 0.00 0.02 0.15 0.00 -0.02 2 1 -0.36 0.00 0.06 0.58 0.00 -0.13 -0.33 0.00 0.18 3 6 0.05 0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 4 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 -0.36 0.03 0.12 5 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 6 6 0.05 -0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 7 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 8 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 -0.36 -0.03 0.11 9 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 10 1 -0.36 0.00 0.06 -0.58 0.00 0.13 -0.33 0.00 0.18 11 6 0.05 0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 12 1 0.00 -0.03 0.24 0.06 -0.01 0.02 -0.36 0.03 0.11 13 1 0.19 0.27 -0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 14 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 15 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 16 1 0.00 0.03 0.24 0.06 0.01 0.02 -0.36 -0.03 0.12 10 11 12 A A A Frequencies -- 876.6951 905.2963 909.6288 Red. masses -- 1.3910 1.1814 1.1447 Frc consts -- 0.6299 0.5705 0.5581 IR Inten -- 0.0005 30.1585 0.0050 Raman Activ -- 9.7647 0.0003 0.7393 Depolar (P) -- 0.7223 0.4122 0.7500 Depolar (U) -- 0.8387 0.5837 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 2 1 0.42 0.00 -0.16 0.00 0.11 0.00 0.00 0.06 0.00 3 6 0.01 0.04 0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 4 1 0.31 0.02 -0.16 -0.42 0.02 0.17 -0.21 -0.11 0.25 5 1 -0.14 -0.06 0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 6 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 7 1 -0.14 0.06 0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 8 1 0.31 -0.02 -0.16 0.42 0.02 -0.17 0.21 -0.11 -0.26 9 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 10 1 -0.42 0.00 0.16 0.00 0.11 0.00 0.00 -0.06 0.00 11 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 12 1 -0.31 -0.02 0.16 -0.42 0.02 0.17 0.21 0.11 -0.26 13 1 0.14 0.06 -0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 14 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 15 1 0.14 -0.06 -0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 16 1 -0.31 0.02 0.16 0.42 0.02 -0.17 -0.21 0.11 0.25 13 14 15 A A A Frequencies -- 1019.1190 1087.3483 1097.2319 Red. masses -- 1.2973 1.9457 1.2728 Frc consts -- 0.7939 1.3554 0.9029 IR Inten -- 3.4937 0.0000 38.5045 Raman Activ -- 0.0001 36.3467 0.0002 Depolar (P) -- 0.3312 0.1283 0.7500 Depolar (U) -- 0.4976 0.2274 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 -0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 3 6 0.00 0.01 0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 4 1 0.02 0.15 -0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 5 1 -0.24 -0.29 0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 6 6 0.00 0.01 -0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 7 1 0.24 -0.29 -0.10 -0.02 -0.09 0.01 0.24 -0.08 -0.05 8 1 -0.02 0.15 0.23 -0.14 0.22 0.28 -0.11 0.14 0.20 9 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 -0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 11 6 0.00 0.01 0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 12 1 0.02 0.15 -0.23 0.14 0.22 -0.28 -0.11 -0.14 0.20 13 1 -0.24 -0.29 0.10 0.02 -0.09 -0.01 0.24 0.08 -0.05 14 6 0.00 0.01 -0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 15 1 0.24 -0.29 -0.10 0.02 0.09 -0.01 0.25 -0.08 -0.05 16 1 -0.02 0.15 0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 16 17 18 A A A Frequencies -- 1107.4639 1135.4679 1137.2804 Red. masses -- 1.0525 1.7028 1.0261 Frc consts -- 0.7605 1.2935 0.7820 IR Inten -- 0.0014 4.2613 2.7689 Raman Activ -- 3.5570 0.0000 0.0001 Depolar (P) -- 0.7500 0.7500 0.1304 Depolar (U) -- 0.8571 0.8571 0.2307 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 2 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 3 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 -0.01 -0.01 0.01 4 1 0.26 -0.16 0.10 -0.31 0.26 -0.09 0.24 -0.12 0.06 5 1 -0.22 0.25 0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 6 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 0.01 -0.01 -0.01 7 1 0.23 0.25 -0.02 0.04 0.02 -0.04 0.35 0.18 -0.08 8 1 -0.26 -0.16 -0.10 -0.31 -0.27 -0.10 -0.24 -0.12 -0.06 9 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 10 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 11 6 0.01 0.01 0.03 0.02 0.11 -0.02 -0.01 -0.01 0.01 12 1 -0.26 0.16 -0.10 -0.31 0.27 -0.10 0.24 -0.12 0.06 13 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 14 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 0.01 -0.01 -0.01 15 1 -0.22 -0.25 0.02 0.04 0.02 -0.04 0.35 0.18 -0.08 16 1 0.26 0.16 0.10 -0.31 -0.26 -0.09 -0.24 -0.12 -0.06 19 20 21 A A A Frequencies -- 1164.9797 1221.9519 1247.3361 Red. masses -- 1.2573 1.1710 1.2331 Frc consts -- 1.0054 1.0302 1.1303 IR Inten -- 0.0000 0.0001 0.0005 Raman Activ -- 20.9517 12.5933 7.7151 Depolar (P) -- 0.6642 0.0859 0.7500 Depolar (U) -- 0.7982 0.1582 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 2 1 0.19 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 3 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.02 0.02 4 1 -0.40 0.20 0.00 0.04 -0.02 0.01 0.35 -0.06 -0.09 5 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.34 -0.05 -0.05 6 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.06 0.01 -0.02 7 1 -0.16 0.00 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 8 1 -0.40 -0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 9 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 10 1 -0.19 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 11 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.06 -0.01 -0.02 12 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 13 1 0.16 0.00 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 14 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.02 0.02 15 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 0.34 0.05 -0.05 16 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 0.35 0.06 -0.09 22 23 24 A A A Frequencies -- 1267.1426 1367.9586 1391.5987 Red. masses -- 1.3423 1.4591 1.8722 Frc consts -- 1.2698 1.6088 2.1361 IR Inten -- 6.2049 2.9288 0.0000 Raman Activ -- 0.0012 0.0002 23.8839 Depolar (P) -- 0.7500 0.1683 0.2106 Depolar (U) -- 0.8571 0.2881 0.3479 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 4 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 5 1 0.40 -0.08 -0.06 0.20 -0.19 0.02 -0.19 0.39 -0.03 6 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 7 1 0.40 0.08 -0.07 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 8 1 0.24 -0.03 -0.14 -0.14 -0.09 -0.02 0.12 0.10 0.06 9 6 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 12 1 0.24 0.03 -0.14 0.14 -0.09 0.02 -0.12 0.10 -0.06 13 1 0.40 -0.08 -0.07 0.19 -0.19 0.02 0.19 -0.39 0.03 14 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 15 1 0.40 0.08 -0.06 -0.20 -0.19 -0.02 0.19 0.39 0.03 16 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 25 26 27 A A A Frequencies -- 1411.9764 1414.4767 1575.3257 Red. masses -- 1.3656 1.9607 1.4004 Frc consts -- 1.6041 2.3113 2.0476 IR Inten -- 0.0017 1.1723 4.9146 Raman Activ -- 26.0641 0.0382 0.0000 Depolar (P) -- 0.7500 0.7500 0.3831 Depolar (U) -- 0.8571 0.8571 0.5539 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.01 0.03 0.03 0.17 0.00 -0.50 0.00 3 6 -0.03 0.05 -0.05 -0.04 0.02 -0.07 -0.02 -0.01 -0.02 4 1 0.05 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 5 1 -0.08 0.21 -0.04 -0.12 0.37 -0.04 0.00 -0.14 -0.03 6 6 0.03 0.05 0.05 -0.05 -0.03 -0.08 0.02 -0.01 0.02 7 1 0.07 0.18 0.04 -0.12 -0.39 -0.05 0.00 -0.14 0.03 8 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 9 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.01 0.03 -0.03 0.17 0.00 -0.50 0.00 11 6 0.03 -0.05 0.05 -0.05 0.03 -0.08 -0.02 -0.01 -0.02 12 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 13 1 0.07 -0.18 0.04 -0.12 0.39 -0.05 0.00 -0.14 -0.03 14 6 -0.03 -0.05 -0.05 -0.04 -0.02 -0.07 0.02 -0.01 0.02 15 1 -0.08 -0.21 -0.04 -0.12 -0.37 -0.04 0.00 -0.14 0.03 16 1 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1606.0159 1677.7827 1679.4943 Red. masses -- 1.2437 1.4330 1.2234 Frc consts -- 1.8899 2.3767 2.0331 IR Inten -- 0.0000 0.1984 11.5068 Raman Activ -- 18.3166 0.0002 0.0000 Depolar (P) -- 0.7500 0.7121 0.7500 Depolar (U) -- 0.8571 0.8318 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 3 6 0.00 0.00 0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 4 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 -0.07 0.15 -0.32 5 1 0.08 0.26 0.02 0.11 0.34 0.03 0.07 0.33 0.05 6 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 7 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 0.07 -0.33 0.05 8 1 0.07 0.19 0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.32 9 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 11 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 12 1 0.07 -0.19 0.29 0.01 0.08 -0.29 -0.07 0.15 -0.32 13 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 0.07 0.33 0.05 14 6 0.00 0.00 0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 15 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 0.07 -0.33 0.05 16 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.32 31 32 33 A A A Frequencies -- 1680.7411 1732.1832 3299.2296 Red. masses -- 1.2187 2.5201 1.0605 Frc consts -- 2.0284 4.4550 6.8010 IR Inten -- 0.0000 0.0000 18.7156 Raman Activ -- 18.7619 3.3376 0.7977 Depolar (P) -- 0.7470 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 2 1 0.02 0.00 0.03 0.00 0.34 0.00 0.11 0.00 0.26 3 6 -0.01 0.06 -0.03 -0.02 0.11 -0.03 0.01 0.03 -0.01 4 1 0.06 -0.15 0.33 0.03 -0.02 0.22 -0.12 -0.36 -0.19 5 1 -0.07 -0.32 -0.05 -0.04 -0.32 -0.06 0.05 -0.01 0.29 6 6 -0.01 -0.06 -0.03 0.02 0.12 0.03 0.00 -0.03 -0.01 7 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 0.04 0.01 0.21 8 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 -0.09 0.28 -0.14 9 6 -0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 10 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 0.11 0.00 0.26 11 6 0.01 -0.06 0.03 0.02 -0.12 0.03 0.00 0.03 -0.01 12 1 -0.06 0.15 -0.33 -0.03 0.02 -0.22 -0.09 -0.28 -0.14 13 1 0.07 0.32 0.05 0.04 0.32 0.06 0.04 -0.01 0.21 14 6 0.01 0.06 0.03 -0.02 -0.11 -0.03 0.01 -0.03 -0.01 15 1 0.07 -0.32 0.05 -0.04 0.32 -0.06 0.05 0.01 0.29 16 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 -0.12 0.36 -0.19 34 35 36 A A A Frequencies -- 3299.7611 3303.9952 3306.1144 Red. masses -- 1.0589 1.0636 1.0571 Frc consts -- 6.7931 6.8405 6.8077 IR Inten -- 0.3081 0.0452 42.0877 Raman Activ -- 47.7214 147.2074 0.1411 Depolar (P) -- 0.7500 0.2742 0.4043 Depolar (U) -- 0.8571 0.4304 0.5758 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 2 1 -0.01 0.00 -0.03 -0.14 0.00 -0.36 0.01 0.00 0.01 3 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 4 1 -0.09 -0.28 -0.15 0.11 0.30 0.16 0.11 0.30 0.16 5 1 0.05 -0.01 0.29 -0.04 0.01 -0.24 -0.05 0.01 -0.33 6 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 7 1 -0.06 -0.02 -0.35 -0.04 -0.01 -0.22 0.06 0.02 0.34 8 1 0.12 -0.36 0.19 0.10 -0.28 0.15 -0.11 0.32 -0.17 9 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 10 1 -0.01 0.00 -0.03 0.14 0.00 0.36 -0.01 0.00 -0.01 11 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 12 1 0.12 0.36 0.19 -0.10 -0.28 -0.15 0.11 0.32 0.17 13 1 -0.06 0.02 -0.35 0.04 -0.01 0.22 -0.06 0.02 -0.34 14 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 15 1 0.05 0.01 0.29 0.04 0.01 0.24 0.05 0.01 0.33 16 1 -0.09 0.28 -0.15 -0.11 0.30 -0.16 -0.11 0.30 -0.16 37 38 39 A A A Frequencies -- 3316.7299 3319.3446 3372.5386 Red. masses -- 1.0877 1.0834 1.1146 Frc consts -- 7.0496 7.0333 7.4695 IR Inten -- 26.6314 0.0010 6.3039 Raman Activ -- 0.0004 321.5630 0.0304 Depolar (P) -- 0.7221 0.1399 0.6100 Depolar (U) -- 0.8386 0.2455 0.7578 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 2 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 4 1 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.30 0.14 5 1 -0.04 0.01 -0.21 -0.04 0.02 -0.26 0.06 -0.03 0.36 6 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 7 1 -0.04 -0.01 -0.22 -0.04 -0.02 -0.27 -0.06 -0.03 -0.35 8 1 0.02 -0.08 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 9 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 10 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 12 1 0.02 0.08 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 13 1 -0.04 0.01 -0.22 0.04 -0.02 0.27 0.06 -0.03 0.35 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 15 1 -0.04 -0.01 -0.21 0.04 0.02 0.26 -0.06 -0.03 -0.36 16 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.30 -0.14 40 41 42 A A A Frequencies -- 3378.1605 3378.5220 3383.0324 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4941 7.4891 7.4998 IR Inten -- 0.0013 0.0194 43.2099 Raman Activ -- 124.9907 93.3211 0.0400 Depolar (P) -- 0.6428 0.7500 0.7500 Depolar (U) -- 0.7826 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 3 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 4 1 0.09 0.28 0.14 -0.10 -0.28 -0.14 -0.09 -0.26 -0.13 5 1 0.06 -0.03 0.34 -0.06 0.03 -0.38 -0.05 0.03 -0.35 6 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 7 1 0.06 0.03 0.35 0.05 0.03 0.37 -0.06 -0.03 -0.37 8 1 0.10 -0.29 0.14 0.09 -0.27 0.13 -0.09 0.28 -0.13 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 11 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 12 1 -0.10 -0.29 -0.14 0.09 0.27 0.13 -0.09 -0.28 -0.13 13 1 -0.06 0.03 -0.35 0.05 -0.03 0.37 -0.06 0.03 -0.37 14 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 15 1 -0.06 -0.03 -0.34 -0.06 -0.03 -0.38 -0.05 -0.03 -0.35 16 1 -0.09 0.28 -0.14 -0.10 0.28 -0.14 -0.09 0.26 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.08220 447.47402 730.19497 X 0.99990 0.00000 0.01383 Y 0.00000 1.00000 0.00000 Z -0.01383 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22035 0.19356 0.11862 Rotational constants (GHZ): 4.59126 4.03318 2.47159 1 imaginary frequencies ignored. Zero-point vibrational energy 400716.2 (Joules/Mol) 95.77346 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.25 569.66 603.12 607.22 715.14 (Kelvin) 759.75 826.87 1260.71 1261.37 1302.52 1308.75 1466.28 1564.45 1578.67 1593.39 1633.68 1636.29 1676.14 1758.11 1794.64 1823.13 1968.18 2002.20 2031.52 2035.11 2266.54 2310.70 2413.95 2416.41 2418.21 2492.22 4746.85 4747.61 4753.71 4756.76 4772.03 4775.79 4852.32 4860.41 4860.93 4867.42 Zero-point correction= 0.152625 (Hartree/Particle) Thermal correction to Energy= 0.157984 Thermal correction to Enthalpy= 0.158929 Thermal correction to Gibbs Free Energy= 0.124118 Sum of electronic and zero-point Energies= -231.466698 Sum of electronic and thermal Energies= -231.461338 Sum of electronic and thermal Enthalpies= -231.460394 Sum of electronic and thermal Free Energies= -231.495204 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.137 20.849 73.265 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.359 14.887 7.781 Vibration 1 0.642 1.826 2.049 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.812199D-57 -57.090337 -131.455360 Total V=0 0.129424D+14 13.112016 30.191532 Vib (Bot) 0.216608D-69 -69.664326 -160.408039 Vib (Bot) 1 0.948813D+00 -0.022819 -0.052543 Vib (Bot) 2 0.451504D+00 -0.345338 -0.795170 Vib (Bot) 3 0.419139D+00 -0.377642 -0.869554 Vib (Bot) 4 0.415398D+00 -0.381535 -0.878517 Vib (Bot) 5 0.331527D+00 -0.479482 -1.104047 Vib (Bot) 6 0.303414D+00 -0.517964 -1.192656 Vib (Bot) 7 0.266552D+00 -0.574217 -1.322184 Vib (V=0) 0.345165D+01 0.538027 1.238853 Vib (V=0) 1 0.157250D+01 0.196589 0.452664 Vib (V=0) 2 0.117369D+01 0.069553 0.160151 Vib (V=0) 3 0.115244D+01 0.061618 0.141881 Vib (V=0) 4 0.115004D+01 0.060714 0.139799 Vib (V=0) 5 0.109992D+01 0.041363 0.095242 Vib (V=0) 6 0.108486D+01 0.035373 0.081450 Vib (V=0) 7 0.106661D+01 0.028007 0.064488 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128290D+06 5.108191 11.762045 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022421 0.000163531 -0.000037922 2 1 0.000013767 -0.000000870 0.000011390 3 6 -0.000062721 -0.000008046 -0.000016071 4 1 0.000013384 0.000014978 0.000000634 5 1 0.000035751 -0.000007936 -0.000021703 6 6 0.000101463 -0.000153310 0.000043643 7 1 -0.000031958 0.000007945 0.000010498 8 1 -0.000046109 -0.000016147 0.000014556 9 6 -0.000022671 0.000163796 0.000037927 10 1 -0.000013792 -0.000000879 -0.000011310 11 6 -0.000101750 -0.000153620 -0.000043566 12 1 0.000046365 -0.000016114 -0.000014683 13 1 0.000032104 0.000007802 -0.000010609 14 6 0.000062869 -0.000008022 0.000016182 15 1 -0.000035707 -0.000008020 0.000021665 16 1 -0.000013414 0.000014912 -0.000000630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163796 RMS 0.000055947 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000160513 RMS 0.000030189 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 --- -0.07442 0.00546 0.01088 0.01453 0.01664 Eigenvalues --- 0.02073 0.02900 0.03079 0.04510 0.04662 Eigenvalues --- 0.04987 0.05231 0.06164 0.06299 0.06412 Eigenvalues --- 0.06667 0.06715 0.06840 0.07153 0.08321 Eigenvalues --- 0.08363 0.08703 0.10408 0.12713 0.13931 Eigenvalues --- 0.16254 0.17255 0.18088 0.36667 0.38830 Eigenvalues --- 0.38924 0.39061 0.39135 0.39258 0.39263 Eigenvalues --- 0.39640 0.39717 0.39822 0.39826 0.47179 Eigenvalues --- 0.51493 0.54424 Eigenvectors required to have negative eigenvalues: R6 R9 R12 R2 R3 1 0.55193 -0.55140 -0.14744 -0.14744 0.14739 R11 D35 D11 D4 D42 1 0.14739 -0.11279 -0.11279 -0.11252 -0.11252 Angle between quadratic step and forces= 63.64 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034494 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03310 -0.00002 0.00000 -0.00004 -0.00004 2.03306 R2 2.62528 -0.00002 0.00000 0.00006 0.00006 2.62534 R3 2.62513 0.00016 0.00000 0.00020 0.00020 2.62534 R4 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R5 2.03006 -0.00002 0.00000 -0.00004 -0.00004 2.03002 R6 3.81934 -0.00005 0.00000 -0.00128 -0.00128 3.81806 R7 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R8 2.03328 0.00002 0.00000 0.00005 0.00005 2.03333 R9 3.81731 0.00000 0.00000 0.00075 0.00075 3.81806 R10 2.03310 -0.00002 0.00000 -0.00004 -0.00004 2.03306 R11 2.62513 0.00016 0.00000 0.00021 0.00021 2.62534 R12 2.62528 -0.00002 0.00000 0.00006 0.00006 2.62534 R13 2.03328 0.00002 0.00000 0.00005 0.00005 2.03333 R14 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R15 2.03005 -0.00002 0.00000 -0.00003 -0.00003 2.03002 R16 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 A1 2.06284 -0.00001 0.00000 -0.00001 -0.00001 2.06283 A2 2.06288 -0.00001 0.00000 -0.00006 -0.00006 2.06283 A3 2.10306 0.00003 0.00000 0.00008 0.00008 2.10314 A4 2.07698 0.00001 0.00000 0.00010 0.00010 2.07707 A5 2.07483 0.00000 0.00000 -0.00009 -0.00009 2.07474 A6 1.77753 0.00001 0.00000 0.00009 0.00009 1.77762 A7 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A8 1.75533 -0.00001 0.00000 -0.00005 -0.00005 1.75528 A9 1.68321 -0.00002 0.00000 -0.00005 -0.00005 1.68316 A10 2.07491 -0.00002 0.00000 -0.00016 -0.00016 2.07474 A11 2.07709 0.00001 0.00000 -0.00002 -0.00002 2.07708 A12 1.77794 -0.00003 0.00000 -0.00031 -0.00031 1.77762 A13 1.98654 -0.00001 0.00000 -0.00003 -0.00003 1.98651 A14 1.68298 0.00004 0.00000 0.00018 0.00018 1.68316 A15 1.75475 0.00003 0.00000 0.00053 0.00053 1.75528 A16 2.06288 -0.00001 0.00000 -0.00006 -0.00006 2.06283 A17 2.06284 -0.00001 0.00000 -0.00001 -0.00001 2.06283 A18 2.10306 0.00003 0.00000 0.00008 0.00008 2.10314 A19 1.77794 -0.00003 0.00000 -0.00031 -0.00031 1.77762 A20 1.75475 0.00003 0.00000 0.00053 0.00053 1.75528 A21 1.68298 0.00004 0.00000 0.00018 0.00018 1.68316 A22 2.07709 0.00001 0.00000 -0.00002 -0.00002 2.07708 A23 2.07491 -0.00002 0.00000 -0.00016 -0.00016 2.07474 A24 1.98654 -0.00001 0.00000 -0.00003 -0.00003 1.98651 A25 1.77753 0.00001 0.00000 0.00009 0.00009 1.77762 A26 1.68321 -0.00002 0.00000 -0.00005 -0.00005 1.68316 A27 1.75533 -0.00001 0.00000 -0.00005 -0.00005 1.75528 A28 2.07483 0.00000 0.00000 -0.00009 -0.00009 2.07474 A29 2.07698 0.00001 0.00000 0.00010 0.00010 2.07707 A30 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 D1 0.31528 -0.00001 0.00000 0.00028 0.00028 0.31556 D2 2.87076 0.00002 0.00000 0.00027 0.00027 2.87103 D3 -1.59249 -0.00001 0.00000 0.00024 0.00024 -1.59224 D4 3.10235 0.00000 0.00000 0.00033 0.00033 3.10268 D5 -0.62535 0.00003 0.00000 0.00032 0.00032 -0.62503 D6 1.19459 0.00000 0.00000 0.00029 0.00029 1.19487 D7 -2.87098 0.00001 0.00000 -0.00005 -0.00005 -2.87103 D8 -0.31512 -0.00002 0.00000 -0.00045 -0.00045 -0.31556 D9 1.59226 -0.00001 0.00000 -0.00001 -0.00001 1.59224 D10 0.62514 0.00000 0.00000 -0.00011 -0.00011 0.62503 D11 -3.10218 -0.00004 0.00000 -0.00050 -0.00050 -3.10268 D12 -1.19481 -0.00002 0.00000 -0.00007 -0.00007 -1.19487 D13 -0.95943 0.00002 0.00000 -0.00007 -0.00007 -0.95950 D14 1.15855 0.00001 0.00000 -0.00016 -0.00016 1.15839 D15 -3.10434 0.00000 0.00000 -0.00019 -0.00019 -3.10453 D16 -3.10434 0.00000 0.00000 -0.00019 -0.00019 -3.10453 D17 -0.98636 -0.00001 0.00000 -0.00028 -0.00028 -0.98664 D18 1.03393 -0.00001 0.00000 -0.00031 -0.00031 1.03362 D19 1.15855 0.00001 0.00000 -0.00016 -0.00016 1.15839 D20 -3.00666 0.00000 0.00000 -0.00024 -0.00024 -3.00690 D21 -0.98636 -0.00001 0.00000 -0.00028 -0.00028 -0.98664 D22 0.95958 -0.00003 0.00000 -0.00008 -0.00008 0.95950 D23 3.10455 -0.00002 0.00000 -0.00001 -0.00001 3.10453 D24 -1.15851 -0.00001 0.00000 0.00012 0.00012 -1.15839 D25 -1.15851 -0.00001 0.00000 0.00012 0.00012 -1.15839 D26 0.98646 0.00000 0.00000 0.00019 0.00019 0.98664 D27 3.00658 0.00001 0.00000 0.00032 0.00032 3.00690 D28 3.10455 -0.00002 0.00000 -0.00001 -0.00001 3.10453 D29 -1.03367 -0.00001 0.00000 0.00005 0.00005 -1.03362 D30 0.98646 0.00000 0.00000 0.00019 0.00019 0.98664 D31 1.59226 -0.00001 0.00000 -0.00002 -0.00002 1.59224 D32 -0.31512 -0.00002 0.00000 -0.00045 -0.00045 -0.31556 D33 -2.87098 0.00001 0.00000 -0.00005 -0.00005 -2.87103 D34 -1.19480 -0.00002 0.00000 -0.00007 -0.00007 -1.19487 D35 -3.10218 -0.00004 0.00000 -0.00050 -0.00050 -3.10268 D36 0.62514 0.00000 0.00000 -0.00011 -0.00011 0.62503 D37 -1.59249 -0.00001 0.00000 0.00024 0.00024 -1.59224 D38 2.87076 0.00002 0.00000 0.00027 0.00027 2.87103 D39 0.31528 -0.00001 0.00000 0.00028 0.00028 0.31556 D40 1.19459 0.00000 0.00000 0.00029 0.00029 1.19487 D41 -0.62535 0.00003 0.00000 0.00032 0.00032 -0.62503 D42 3.10235 0.00000 0.00000 0.00033 0.00033 3.10268 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001394 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-1.522345D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0002 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0211 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,11) 2.02 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3892 -DE/DX = 0.0002 ! ! R12 R(9,14) 1.3892 -DE/DX = 0.0 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1918 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1946 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4964 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0021 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8791 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.845 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8195 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.5731 -DE/DX = 0.0 ! ! A9 A(5,3,14) 96.4408 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8835 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0086 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8682 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8203 -DE/DX = 0.0 ! ! A14 A(7,6,11) 96.4278 -DE/DX = 0.0 ! ! A15 A(8,6,11) 100.54 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1946 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1918 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.4964 -DE/DX = 0.0 ! ! A19 A(6,11,9) 101.8683 -DE/DX = 0.0 ! ! A20 A(6,11,12) 100.5398 -DE/DX = 0.0 ! ! A21 A(6,11,13) 96.4276 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0087 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8835 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8203 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.845 -DE/DX = 0.0 ! ! A26 A(3,14,15) 96.4407 -DE/DX = 0.0 ! ! A27 A(3,14,16) 100.5732 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.8791 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.0021 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8194 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0642 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4825 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -91.2427 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7518 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.83 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 68.4448 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -164.4951 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -18.055 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 91.2297 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 35.8179 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -177.742 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) -68.4573 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) -54.9711 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) 66.3801 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) -177.8657 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) -177.8656 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) -56.5145 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) 59.2398 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) 66.3801 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) -172.2688 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) -56.5145 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) 54.9798 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) 177.8775 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) -66.3779 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) -66.378 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 56.5197 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) 172.2643 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) 177.8774 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -59.2249 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) 56.5197 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) 91.2298 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -18.0548 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -164.4951 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) -68.4572 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -177.7418 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 35.8179 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) -91.2428 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 164.4824 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 18.0642 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) 68.4447 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -35.83 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 177.7517 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RHF|3-21G|C6H10|FV611|17-Mar-2014| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Cha ir TS - Frozen Coordinate Optimisation + Frequency Analysis||0,1|C,-1. 4046011611,-0.0001470175,-0.3155207663|H,-1.7694553839,-0.0002473347,- 1.3276360769|C,-0.9840353354,1.2061173209,0.2304046987|H,-1.2956002661 ,2.1255549028,-0.2335989559|H,-0.8585213227,1.2781310066,1.2948728159| C,-0.9831701535,-1.2060415909,0.2303543966|H,-0.8573948112,-1.27800043 4,1.2947682715|H,-1.2938600608,-2.1257493532,-0.2336676369|C,1.4047365 757,0.0002706028,0.3155400564|H,1.7695929007,0.0003326898,1.3276544933 |C,0.9836469181,-1.2057748437,-0.2302646971|H,1.2945958284,-2.12536807 14,0.2338107372|H,0.8578895868,-1.2778300973,-1.2946740002|C,0.9838266 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THE LITTLE THINGS ARE SERIOUS AND THE BIG ONES ARE NOT. WILL ROGERS Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 17 14:11:06 2014.