Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1264. 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 02-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\js4211\Year 3\Labs\Physical\Cope\Chair\JS_chairbond_ts_OPT 2freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt=(ts,modredundant) freq rhf/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=1,16=1,25=1,30=1,71=1,116=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=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=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; ------------------------- JS_CHAIR_ts_bond_opt2freq ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.44556 -0.00514 -0.30843 H 1.80587 -0.00132 -1.3223 C 1.09863 -1.20631 0.25291 C 1.07057 1.2109 0.2534 H 0.91552 1.2758 1.31342 H 1.36826 2.12966 -0.21703 H 0.89719 -1.27433 1.30391 H 1.36908 -2.12951 -0.22433 C -1.44561 -0.00483 0.30843 H -1.80588 -0.00095 1.32231 C -1.0989 -1.20607 -0.25291 C -1.07026 1.21111 -0.2534 H -0.9151 1.27599 -1.3134 H -1.3677 2.12998 0.21699 H -0.89753 -1.27407 -1.30391 H -1.3696 -2.12924 0.22428 Add virtual bond connecting atoms C11 and C3 Dist= 4.26D+00. Add virtual bond connecting atoms C12 and C4 Dist= 4.16D+00. The following ModRedundant input section has been read: B 3 11 D B 4 12 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) 1.3705 estimate D2E/DX2 ! ! R3 R(1,4) 1.3911 estimate D2E/DX2 ! ! R4 R(3,7) 1.0723 estimate D2E/DX2 ! ! R5 R(3,8) 1.0739 estimate D2E/DX2 ! ! R6 R(3,11) 2.255 calc D2E/DXDY, step= 0.0026 ! ! R7 R(4,5) 1.0733 estimate D2E/DX2 ! ! R8 R(4,6) 1.0743 estimate D2E/DX2 ! ! R9 R(4,12) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.076 estimate D2E/DX2 ! ! R11 R(9,11) 1.3705 estimate D2E/DX2 ! ! R12 R(9,12) 1.3911 estimate D2E/DX2 ! ! R13 R(11,15) 1.0723 estimate D2E/DX2 ! ! R14 R(11,16) 1.0739 estimate D2E/DX2 ! ! R15 R(12,13) 1.0733 estimate D2E/DX2 ! ! R16 R(12,14) 1.0743 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.2824 estimate D2E/DX2 ! ! A2 A(2,1,4) 117.8872 estimate D2E/DX2 ! ! A3 A(3,1,4) 122.1752 estimate D2E/DX2 ! ! A4 A(1,3,7) 120.3056 estimate D2E/DX2 ! ! A5 A(1,3,8) 120.5106 estimate D2E/DX2 ! ! A6 A(1,3,11) 98.9007 estimate D2E/DX2 ! ! A7 A(7,3,8) 115.3634 estimate D2E/DX2 ! ! A8 A(7,3,11) 92.1085 estimate D2E/DX2 ! ! A9 A(8,3,11) 98.3856 estimate D2E/DX2 ! ! A10 A(1,4,5) 119.3871 estimate D2E/DX2 ! ! A11 A(1,4,6) 119.7403 estimate D2E/DX2 ! ! A12 A(1,4,12) 99.751 estimate D2E/DX2 ! ! A13 A(5,4,6) 114.8871 estimate D2E/DX2 ! ! A14 A(5,4,12) 94.9874 estimate D2E/DX2 ! ! A15 A(6,4,12) 99.7121 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.2814 estimate D2E/DX2 ! ! A17 A(10,9,12) 117.8892 estimate D2E/DX2 ! ! A18 A(11,9,12) 122.1725 estimate D2E/DX2 ! ! A19 A(3,11,9) 98.9022 estimate D2E/DX2 ! ! A20 A(3,11,15) 92.1114 estimate D2E/DX2 ! ! A21 A(3,11,16) 98.3885 estimate D2E/DX2 ! ! A22 A(9,11,15) 120.3016 estimate D2E/DX2 ! ! A23 A(9,11,16) 120.5115 estimate D2E/DX2 ! ! A24 A(15,11,16) 115.3636 estimate D2E/DX2 ! ! A25 A(4,12,9) 99.7557 estimate D2E/DX2 ! ! A26 A(4,12,13) 94.9821 estimate D2E/DX2 ! ! A27 A(4,12,14) 99.7087 estimate D2E/DX2 ! ! A28 A(9,12,13) 119.389 estimate D2E/DX2 ! ! A29 A(9,12,14) 119.7431 estimate D2E/DX2 ! ! A30 A(13,12,14) 114.8841 estimate D2E/DX2 ! ! D1 D(2,1,3,7) 169.5164 estimate D2E/DX2 ! ! D2 D(2,1,3,8) 12.5412 estimate D2E/DX2 ! ! D3 D(2,1,3,11) -92.7441 estimate D2E/DX2 ! ! D4 D(4,1,3,7) -25.4647 estimate D2E/DX2 ! ! D5 D(4,1,3,8) 177.5601 estimate D2E/DX2 ! ! D6 D(4,1,3,11) 72.2748 estimate D2E/DX2 ! ! D7 D(2,1,4,5) -166.6336 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -15.2313 estimate D2E/DX2 ! ! D9 D(2,1,4,12) 91.9453 estimate D2E/DX2 ! ! D10 D(3,1,4,5) 28.2912 estimate D2E/DX2 ! ! D11 D(3,1,4,6) 179.6935 estimate D2E/DX2 ! ! D12 D(3,1,4,12) -73.1299 estimate D2E/DX2 ! ! D13 D(1,3,11,9) -54.9642 estimate D2E/DX2 ! ! D14 D(1,3,11,15) 66.1554 estimate D2E/DX2 ! ! D15 D(1,3,11,16) -177.822 estimate D2E/DX2 ! ! D16 D(7,3,11,9) 66.1587 estimate D2E/DX2 ! ! D17 D(7,3,11,15) -172.7217 estimate D2E/DX2 ! ! D18 D(7,3,11,16) -56.6992 estimate D2E/DX2 ! ! D19 D(8,3,11,9) -177.8198 estimate D2E/DX2 ! ! D20 D(8,3,11,15) -56.7002 estimate D2E/DX2 ! ! D21 D(8,3,11,16) 59.3223 estimate D2E/DX2 ! ! D22 D(1,4,12,9) 55.0101 estimate D2E/DX2 ! ! D23 D(1,4,12,13) -65.9749 estimate D2E/DX2 ! ! D24 D(1,4,12,14) 177.7021 estimate D2E/DX2 ! ! D25 D(5,4,12,9) -65.9733 estimate D2E/DX2 ! ! D26 D(5,4,12,13) 173.0417 estimate D2E/DX2 ! ! D27 D(5,4,12,14) 56.7186 estimate D2E/DX2 ! ! D28 D(6,4,12,9) 177.6987 estimate D2E/DX2 ! ! D29 D(6,4,12,13) 56.7137 estimate D2E/DX2 ! ! D30 D(6,4,12,14) -59.6093 estimate D2E/DX2 ! ! D31 D(10,9,11,3) -92.7411 estimate D2E/DX2 ! ! D32 D(10,9,11,15) 169.5159 estimate D2E/DX2 ! ! D33 D(10,9,11,16) 12.5488 estimate D2E/DX2 ! ! D34 D(12,9,11,3) 72.2701 estimate D2E/DX2 ! ! D35 D(12,9,11,15) -25.4729 estimate D2E/DX2 ! ! D36 D(12,9,11,16) 177.5601 estimate D2E/DX2 ! ! D37 D(10,9,12,4) 91.9402 estimate D2E/DX2 ! ! D38 D(10,9,12,13) -166.6415 estimate D2E/DX2 ! ! D39 D(10,9,12,14) -15.2364 estimate D2E/DX2 ! ! D40 D(11,9,12,4) -73.127 estimate D2E/DX2 ! ! D41 D(11,9,12,13) 28.2913 estimate D2E/DX2 ! ! D42 D(11,9,12,14) 179.6965 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 1.445560 -0.005137 -0.308425 2 1 0 1.805867 -0.001316 -1.322300 3 6 0 1.098629 -1.206307 0.252914 4 6 0 1.070567 1.210902 0.253404 5 1 0 0.915519 1.275799 1.313423 6 1 0 1.368258 2.129657 -0.217033 7 1 0 0.897188 -1.274333 1.303909 8 1 0 1.369085 -2.129514 -0.224329 9 6 0 -1.445610 -0.004830 0.308427 10 1 0 -1.805880 -0.000955 1.322311 11 6 0 -1.098902 -1.206070 -0.252911 12 6 0 -1.070263 1.211112 -0.253396 13 1 0 -0.915103 1.275985 -1.313404 14 1 0 -1.367697 2.129978 0.216989 15 1 0 -0.897529 -1.274071 -1.303915 16 1 0 -1.369599 -2.129241 0.224277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076001 0.000000 3 C 1.370500 2.105585 0.000000 4 C 1.391051 2.119665 2.417372 0.000000 5 H 2.133572 3.061172 2.705376 1.073262 0.000000 6 H 2.138148 2.440115 3.379676 1.074264 1.810067 7 H 2.123957 3.056672 1.072286 2.703704 2.550216 8 H 2.127416 2.434245 1.073880 3.387583 3.763849 9 C 2.956243 3.637498 2.814211 2.795028 2.867919 10 H 3.637469 4.476459 3.321544 3.299258 3.006026 11 C 2.814180 3.321552 2.254995 3.287051 3.559630 12 C 2.794934 3.299191 3.286998 2.200000 2.530303 13 H 2.867749 3.005870 3.559528 2.530219 3.201779 14 H 3.570601 4.121084 4.149079 2.605986 2.672988 15 H 2.844515 2.988076 2.532382 3.531818 4.079147 16 H 3.566610 4.123537 2.635294 4.136643 4.242912 6 7 8 9 10 6 H 0.000000 7 H 3.757968 0.000000 8 H 4.259178 1.813706 0.000000 9 C 3.570715 2.844525 3.566598 0.000000 10 H 4.121194 2.988044 4.123501 1.075997 0.000000 11 C 4.149125 2.532335 2.635247 1.370505 2.105575 12 C 2.606038 3.531784 4.136550 1.391060 2.119691 13 H 2.672924 4.079074 4.242761 2.133603 3.061217 14 H 2.770168 4.230890 5.082127 2.138185 2.440207 15 H 4.230895 3.165715 2.652326 2.123914 3.056630 16 H 5.082207 2.652318 2.775182 2.127435 2.434260 11 12 13 14 15 11 C 0.000000 12 C 2.417352 0.000000 13 H 2.705369 1.073265 0.000000 14 H 3.379685 1.074265 1.810041 0.000000 15 H 1.072279 2.703620 2.550135 3.757893 0.000000 16 H 1.073886 3.387585 3.763854 4.259226 1.813708 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 1.445560 -0.005137 -0.308425 2 1 0 1.805867 -0.001315 -1.322300 3 6 0 1.098629 -1.206307 0.252914 4 6 0 1.070567 1.210902 0.253404 5 1 0 0.915519 1.275799 1.313423 6 1 0 1.368258 2.129657 -0.217033 7 1 0 0.897188 -1.274333 1.303909 8 1 0 1.369085 -2.129514 -0.224329 9 6 0 -1.445610 -0.004830 0.308427 10 1 0 -1.805880 -0.000955 1.322311 11 6 0 -1.098902 -1.206070 -0.252911 12 6 0 -1.070263 1.211112 -0.253396 13 1 0 -0.915103 1.275985 -1.313404 14 1 0 -1.367697 2.129978 0.216989 15 1 0 -0.897529 -1.274071 -1.303915 16 1 0 -1.369599 -2.129241 0.224277 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5561863 3.6086187 2.3073594 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 227.0800485359 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=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) = -231.614334337 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0022 ********************************************************************** 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 -- -11.17234 -11.17163 -11.16805 -11.16730 -11.15343 Alpha occ. eigenvalues -- -11.15341 -1.08811 -1.04040 -0.93823 -0.88042 Alpha occ. eigenvalues -- -0.75735 -0.74717 -0.65290 -0.63763 -0.60287 Alpha occ. eigenvalues -- -0.57970 -0.52971 -0.51392 -0.50335 -0.49522 Alpha occ. eigenvalues -- -0.47893 -0.30606 -0.29636 Alpha virt. eigenvalues -- 0.15211 0.17236 0.28204 0.28799 0.31378 Alpha virt. eigenvalues -- 0.31706 0.32698 0.32967 0.37668 0.38202 Alpha virt. eigenvalues -- 0.38730 0.38772 0.41704 0.53975 0.54007 Alpha virt. eigenvalues -- 0.58359 0.58792 0.87327 0.87885 0.88724 Alpha virt. eigenvalues -- 0.93187 0.98325 0.99975 1.05851 1.07057 Alpha virt. eigenvalues -- 1.07139 1.08137 1.11414 1.13395 1.17899 Alpha virt. eigenvalues -- 1.23940 1.30039 1.30440 1.31690 1.33991 Alpha virt. eigenvalues -- 1.34798 1.38076 1.40335 1.40923 1.43305 Alpha virt. eigenvalues -- 1.46184 1.51339 1.60670 1.64259 1.66061 Alpha virt. eigenvalues -- 1.75643 1.85346 1.96769 2.22385 2.25768 Alpha virt. eigenvalues -- 2.64382 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.269478 0.405609 0.458253 0.423853 -0.051642 -0.045802 2 H 0.405609 0.463536 -0.041135 -0.040267 0.002168 -0.002101 3 C 0.458253 -0.041135 5.295781 -0.104931 0.000711 0.003057 4 C 0.423853 -0.040267 -0.104931 5.296067 0.395760 0.389073 5 H -0.051642 0.002168 0.000711 0.395760 0.471298 -0.023701 6 H -0.045802 -0.002101 0.003057 0.389073 -0.023701 0.472444 7 H -0.052058 0.002198 0.398364 0.000448 0.001805 -0.000012 8 H -0.046826 -0.002116 0.390750 0.002979 -0.000014 -0.000057 9 C -0.036213 0.000025 -0.032129 -0.035605 -0.003187 0.000493 10 H 0.000025 0.000003 0.000063 0.000193 0.000241 -0.000007 11 C -0.032129 0.000062 0.072914 -0.016293 0.000307 0.000121 12 C -0.035613 0.000193 -0.016296 0.120172 -0.011547 -0.007288 13 H -0.003189 0.000241 0.000307 -0.011551 0.000485 -0.000187 14 H 0.000493 -0.000007 0.000121 -0.007289 -0.000187 0.000000 15 H -0.003593 0.000255 -0.010000 0.000289 0.000003 -0.000005 16 H 0.000426 -0.000006 -0.004881 0.000104 -0.000004 0.000000 7 8 9 10 11 12 1 C -0.052058 -0.046826 -0.036213 0.000025 -0.032129 -0.035613 2 H 0.002198 -0.002116 0.000025 0.000003 0.000062 0.000193 3 C 0.398364 0.390750 -0.032129 0.000063 0.072914 -0.016296 4 C 0.000448 0.002979 -0.035605 0.000193 -0.016293 0.120172 5 H 0.001805 -0.000014 -0.003187 0.000241 0.000307 -0.011547 6 H -0.000012 -0.000057 0.000493 -0.000007 0.000121 -0.007288 7 H 0.467123 -0.023419 -0.003593 0.000255 -0.010001 0.000289 8 H -0.023419 0.469506 0.000426 -0.000006 -0.004880 0.000104 9 C -0.003593 0.000426 5.269467 0.405608 0.458245 0.423871 10 H 0.000255 -0.000006 0.405608 0.463538 -0.041138 -0.040264 11 C -0.010001 -0.004880 0.458245 -0.041138 5.295790 -0.104939 12 C 0.000289 0.000104 0.423871 -0.040264 -0.104939 5.296051 13 H 0.000003 -0.000004 -0.051638 0.002168 0.000710 0.395757 14 H -0.000005 0.000000 -0.045796 -0.002101 0.003057 0.389070 15 H 0.000465 -0.000227 -0.052065 0.002199 0.398363 0.000447 16 H -0.000227 -0.000050 -0.046823 -0.002117 0.390749 0.002979 13 14 15 16 1 C -0.003189 0.000493 -0.003593 0.000426 2 H 0.000241 -0.000007 0.000255 -0.000006 3 C 0.000307 0.000121 -0.010000 -0.004881 4 C -0.011551 -0.007289 0.000289 0.000104 5 H 0.000485 -0.000187 0.000003 -0.000004 6 H -0.000187 0.000000 -0.000005 0.000000 7 H 0.000003 -0.000005 0.000465 -0.000227 8 H -0.000004 0.000000 -0.000227 -0.000050 9 C -0.051638 -0.045796 -0.052065 -0.046823 10 H 0.002168 -0.002101 0.002199 -0.002117 11 C 0.000710 0.003057 0.398363 0.390749 12 C 0.395757 0.389070 0.000447 0.002979 13 H 0.471304 -0.023705 0.001806 -0.000014 14 H -0.023705 0.472442 -0.000012 -0.000057 15 H 0.001806 -0.000012 0.467132 -0.023419 16 H -0.000014 -0.000057 -0.023419 0.469506 Mulliken charges: 1 1 C -0.251072 2 H 0.211342 3 C -0.410949 4 C -0.413001 5 H 0.217507 6 H 0.213973 7 H 0.218363 8 H 0.213836 9 C -0.251088 10 H 0.211339 11 C -0.410938 12 C -0.412988 13 H 0.217506 14 H 0.213975 15 H 0.218361 16 H 0.213834 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039731 3 C 0.021251 4 C 0.018478 9 C -0.039749 11 C 0.021257 12 C 0.018493 Electronic spatial extent (au): = 598.9105 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0015 Z= 0.0000 Tot= 0.0015 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9011 YY= -35.6319 ZZ= -36.5801 XY= 0.0013 XZ= -1.8972 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1967 YY= 3.0725 ZZ= 2.1242 XY= 0.0013 XZ= -1.8972 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0011 YYY= -0.4459 ZZZ= 0.0002 XYY= -0.0002 XXY= 0.4827 XXZ= -0.0001 XZZ= 0.0003 YZZ= -0.0378 YYZ= -0.0001 XYZ= 0.1089 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -448.1572 YYYY= -307.9218 ZZZZ= -87.1690 XXXY= 0.0095 XXXZ= -13.6822 YYYX= 0.0030 YYYZ= 0.0009 ZZZX= -2.6019 ZZZY= 0.0001 XXYY= -117.2531 XXZZ= -79.6446 YYZZ= -68.7846 XXYZ= 0.0007 YYXZ= -4.1490 ZZXY= 0.0008 N-N= 2.270800485359D+02 E-N=-9.924204057542D+02 KE= 2.311005953487D+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 0.000013977 -0.000110825 -0.000002984 2 1 -0.000000668 0.000007755 -0.000001044 3 6 -0.005205880 0.000064635 -0.001225375 4 6 -0.019604434 0.000029422 -0.004609355 5 1 0.000012646 0.000007330 0.000010486 6 1 0.000002262 -0.000006760 -0.000001444 7 1 -0.000013279 0.000006437 -0.000007760 8 1 -0.000006430 -0.000000634 0.000000736 9 6 0.000007300 -0.000107605 0.000003027 10 1 -0.000004584 0.000013171 0.000001995 11 6 0.005191036 0.000066389 0.001222263 12 6 0.019603592 0.000035619 0.004610685 13 1 -0.000018957 0.000001516 -0.000008843 14 1 -0.000006921 -0.000010588 0.000004873 15 1 0.000019776 0.000000606 0.000003485 16 1 0.000010564 0.000003533 -0.000000743 ------------------------------------------------------------------- Cartesian Forces: Max 0.019604434 RMS 0.004252988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019083289 RMS 0.002179552 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00072064 RMS(Int)= 0.00014005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.444924 -0.005167 -0.308511 2 1 0 1.805277 -0.001393 -1.322370 3 6 0 1.097430 -1.206274 0.252632 4 6 0 1.070454 1.210944 0.253485 5 1 0 0.915358 1.275819 1.313498 6 1 0 1.368464 2.129654 -0.216838 7 1 0 0.895940 -1.274314 1.303617 8 1 0 1.367603 -2.129519 -0.224697 9 6 0 -1.444974 -0.004861 0.308513 10 1 0 -1.805290 -0.001032 1.322381 11 6 0 -1.097703 -1.206037 -0.252630 12 6 0 -1.070150 1.211154 -0.253477 13 1 0 -0.914942 1.276005 -1.313479 14 1 0 -1.367903 2.129975 0.216795 15 1 0 -0.896282 -1.274052 -1.303623 16 1 0 -1.368117 -2.129246 0.224646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076001 0.000000 3 C 1.370508 2.105568 0.000000 4 C 1.391041 2.119680 2.417368 0.000000 5 H 2.133607 3.061213 2.705433 1.073262 0.000000 6 H 2.138157 2.440157 3.379686 1.074264 1.810046 7 H 2.123929 3.056637 1.072286 2.703653 2.550226 8 H 2.127410 2.434208 1.073880 3.387572 3.763893 9 C 2.955036 3.636472 2.812532 2.794385 2.867281 10 H 3.636443 4.475590 3.320053 3.298686 3.005387 11 C 2.812501 3.320061 2.252531 3.286161 3.558761 12 C 2.794291 3.298618 3.286108 2.199817 2.530184 13 H 2.867112 3.005232 3.558659 2.530100 3.201718 14 H 3.570263 4.120780 4.148458 2.606060 2.673129 15 H 2.842809 2.986375 2.530101 3.530983 4.078382 16 H 3.564992 4.122068 2.632790 4.135738 4.241972 6 7 8 9 10 6 H 0.000000 7 H 3.757933 0.000000 8 H 4.259181 1.813721 0.000000 9 C 3.570376 2.842819 3.564979 0.000000 10 H 4.120890 2.986342 4.122033 1.075997 0.000000 11 C 4.148505 2.530054 2.632742 1.370512 2.105558 12 C 2.606112 3.530949 4.135645 1.391049 2.119706 13 H 2.673065 4.078309 4.241821 2.133638 3.061258 14 H 2.770513 4.230289 5.081456 2.138194 2.440250 15 H 4.230294 3.163820 2.649731 2.123887 3.056595 16 H 5.081536 2.649724 2.772376 2.127429 2.434222 11 12 13 14 15 11 C 0.000000 12 C 2.417348 0.000000 13 H 2.705427 1.073265 0.000000 14 H 3.379696 1.074265 1.810021 0.000000 15 H 1.072279 2.703569 2.550145 3.757858 0.000000 16 H 1.073886 3.387574 3.763898 4.259228 1.813723 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 1.444924 -0.005178 -0.308511 2 1 0 1.805277 -0.001404 -1.322370 3 6 0 1.097429 -1.206284 0.252632 4 6 0 1.070455 1.210933 0.253485 5 1 0 0.915359 1.275808 1.313498 6 1 0 1.368465 2.129643 -0.216838 7 1 0 0.895939 -1.274325 1.303617 8 1 0 1.367601 -2.129530 -0.224697 9 6 0 -1.444975 -0.004869 0.308513 10 1 0 -1.805290 -0.001041 1.322381 11 6 0 -1.097704 -1.206046 -0.252630 12 6 0 -1.070149 1.211145 -0.253477 13 1 0 -0.914941 1.275996 -1.313479 14 1 0 -1.367901 2.129966 0.216795 15 1 0 -0.896283 -1.274061 -1.303623 16 1 0 -1.368118 -2.129255 0.224646 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5562232 3.6120057 2.3087226 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 227.1187977778 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\js4211\Year 3\Labs\Physical\Cope\Chair\JS_chairbond_ts_OPT2freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000013 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=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) = -231.614366101 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0022 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 0.000141921 0.000150039 0.000005374 2 1 -0.000004177 0.000015283 -0.000002852 3 6 -0.005368400 -0.000053307 -0.001163793 4 6 -0.019418568 -0.000103741 -0.004650420 5 1 -0.000001202 0.000002421 0.000005083 6 1 -0.000013585 -0.000006991 -0.000014006 7 1 0.000065047 -0.000004454 0.000009136 8 1 0.000029236 -0.000001917 0.000017563 9 6 -0.000120579 0.000153277 -0.000005326 10 1 -0.000001076 0.000020698 0.000003801 11 6 0.005353523 -0.000051585 0.001160679 12 6 0.019417687 -0.000097497 0.004651745 13 1 -0.000005112 -0.000003394 -0.000003439 14 1 0.000008931 -0.000010822 0.000017434 15 1 -0.000058547 -0.000010269 -0.000013406 16 1 -0.000025099 0.000002260 -0.000017573 ------------------------------------------------------------------- Cartesian Forces: Max 0.019418568 RMS 0.004227126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018931227 RMS 0.002161407 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071767 RMS(Int)= 0.00014027 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.444935 -0.005107 -0.308512 2 1 0 1.805286 -0.001239 -1.322371 3 6 0 1.098517 -1.206340 0.252993 4 6 0 1.069370 1.210860 0.253116 5 1 0 0.914275 1.275779 1.313126 6 1 0 1.366784 2.129660 -0.217409 7 1 0 0.897032 -1.274353 1.303981 8 1 0 1.369298 -2.129509 -0.224138 9 6 0 -1.444985 -0.004800 0.308514 10 1 0 -1.805298 -0.000878 1.322381 11 6 0 -1.098789 -1.206103 -0.252991 12 6 0 -1.069066 1.211070 -0.253108 13 1 0 -0.913859 1.275965 -1.313107 14 1 0 -1.366223 2.129980 0.217365 15 1 0 -0.897374 -1.274090 -1.303987 16 1 0 -1.369812 -2.129236 0.224087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076001 0.000000 3 C 1.370494 2.105603 0.000000 4 C 1.391061 2.119649 2.417376 0.000000 5 H 2.133536 3.061130 2.705317 1.073262 0.000000 6 H 2.138139 2.440073 3.379666 1.074264 1.810087 7 H 2.123985 3.056708 1.072286 2.703756 2.550206 8 H 2.127422 2.434283 1.073880 3.387594 3.763803 9 C 2.955057 3.636490 2.813571 2.793364 2.866224 10 H 3.636461 4.475604 3.320975 3.297781 3.004334 11 C 2.813540 3.320983 2.254812 3.286148 3.558776 12 C 2.793270 3.297713 3.286095 2.197537 2.528026 13 H 2.866054 3.004178 3.558675 2.527942 3.199871 14 H 3.568999 4.119630 4.148162 2.603493 2.670398 15 H 2.843888 2.987450 2.532263 3.530953 4.078380 16 H 3.566285 4.123245 2.635379 4.136024 4.242309 6 7 8 9 10 6 H 0.000000 7 H 3.758004 0.000000 8 H 4.259176 1.813691 0.000000 9 C 3.569113 2.843899 3.566272 0.000000 10 H 4.119740 2.987418 4.123210 1.075997 0.000000 11 C 4.148209 2.532217 2.635331 1.370499 2.105592 12 C 2.603545 3.530919 4.135931 1.391069 2.119675 13 H 2.670334 4.078307 4.242159 2.133567 3.061175 14 H 2.767374 4.229957 5.081462 2.138177 2.440165 15 H 4.229962 3.165657 2.652474 2.123943 3.056666 16 H 5.081543 2.652467 2.775542 2.127441 2.434298 11 12 13 14 15 11 C 0.000000 12 C 2.417356 0.000000 13 H 2.705311 1.073265 0.000000 14 H 3.379676 1.074265 1.810061 0.000000 15 H 1.072279 2.703672 2.550125 3.757929 0.000000 16 H 1.073886 3.387596 3.763808 4.259223 1.813693 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 1.444935 -0.005098 -0.308512 2 1 0 1.805286 -0.001230 -1.322371 3 6 0 1.098516 -1.206331 0.252993 4 6 0 1.069371 1.210869 0.253116 5 1 0 0.914276 1.275788 1.313126 6 1 0 1.366786 2.129669 -0.217409 7 1 0 0.897031 -1.274343 1.303981 8 1 0 1.369297 -2.129500 -0.224138 9 6 0 -1.444985 -0.004790 0.308514 10 1 0 -1.805298 -0.000867 1.322381 11 6 0 -1.098790 -1.206093 -0.252991 12 6 0 -1.069065 1.211080 -0.253108 13 1 0 -0.913858 1.275975 -1.313107 14 1 0 -1.366222 2.129991 0.217365 15 1 0 -0.897375 -1.274080 -1.303987 16 1 0 -1.369814 -2.129225 0.224087 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5562753 3.6119458 2.3087082 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 227.1190432288 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\js4211\Year 3\Labs\Physical\Cope\Chair\JS_chairbond_ts_OPT2freq.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=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) = -231.614429613 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0022 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 0.000138728 -0.000385638 0.000001548 2 1 -0.000002489 -0.000000191 -0.000002542 3 6 -0.005016127 0.000203882 -0.001268387 4 6 -0.019808554 0.000156686 -0.004552742 5 1 0.000092448 0.000019313 0.000028151 6 1 0.000046927 -0.000005330 0.000018701 7 1 -0.000027001 0.000009587 -0.000013726 8 1 -0.000020965 -0.000000990 -0.000010341 9 6 -0.000117492 -0.000382375 -0.000001505 10 1 -0.000002759 0.000005225 0.000003493 11 6 0.005001307 0.000205681 0.001265273 12 6 0.019807752 0.000162851 0.004554090 13 1 -0.000098771 0.000013521 -0.000026519 14 1 -0.000051600 -0.000009146 -0.000015279 15 1 0.000033497 0.000003752 0.000009450 16 1 0.000025099 0.000003173 0.000010335 ------------------------------------------------------------------- Cartesian Forces: Max 0.019808554 RMS 0.004281914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019027141 RMS 0.002170026 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 --- -0.04741 0.00784 0.01513 0.01775 0.02378 Eigenvalues --- 0.02414 0.03566 0.04700 0.05984 0.06116 Eigenvalues --- 0.06133 0.06347 0.06687 0.07093 0.07337 Eigenvalues --- 0.07930 0.07933 0.08051 0.08241 0.08297 Eigenvalues --- 0.08917 0.09368 0.11135 0.13846 0.15234 Eigenvalues --- 0.15521 0.16902 0.22051 0.36482 0.36482 Eigenvalues --- 0.36696 0.36697 0.36743 0.36744 0.36821 Eigenvalues --- 0.36822 0.36943 0.36944 0.44104 0.46819 Eigenvalues --- 0.49608 0.50384 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A19 A12 1 -0.65365 0.58095 -0.11291 -0.11290 0.11257 A25 R12 R3 D42 D11 1 0.11255 0.09205 0.09205 -0.09017 -0.09015 RFO step: Lambda0=2.041110797D-03 Lambda=-8.36349488D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.583 Iteration 1 RMS(Cart)= 0.02614991 RMS(Int)= 0.00717991 Iteration 2 RMS(Cart)= 0.00999565 RMS(Int)= 0.00023179 Iteration 3 RMS(Cart)= 0.00002036 RMS(Int)= 0.00023150 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 0.00000 0.00000 0.00013 0.00013 2.03348 R2 2.58987 -0.00011 0.00000 0.01180 0.01178 2.60165 R3 2.62871 0.00009 0.00000 -0.00884 -0.00883 2.61988 R4 2.02633 -0.00001 0.00000 0.00016 0.00016 2.02648 R5 2.02934 0.00000 0.00000 0.00049 0.00049 2.02983 R6 4.26132 -0.00639 0.00000 -0.26970 -0.26970 3.99162 R7 2.02817 0.00001 0.00000 -0.00012 -0.00012 2.02805 R8 2.03006 0.00000 0.00000 0.00043 0.00043 2.03049 R9 4.15740 -0.01908 0.00000 -0.11127 -0.11127 4.04613 R10 2.03334 0.00000 0.00000 0.00014 0.00014 2.03348 R11 2.58988 -0.00010 0.00000 0.01180 0.01179 2.60167 R12 2.62872 0.00008 0.00000 -0.00886 -0.00884 2.61988 R13 2.02631 0.00000 0.00000 0.00016 0.00016 2.02648 R14 2.02935 -0.00001 0.00000 0.00048 0.00048 2.02983 R15 2.02818 0.00001 0.00000 -0.00012 -0.00012 2.02806 R16 2.03007 -0.00001 0.00000 0.00043 0.00043 2.03049 A1 2.06442 0.00013 0.00000 0.00300 0.00292 2.06734 A2 2.05752 -0.00012 0.00000 0.00242 0.00236 2.05988 A3 2.13236 -0.00001 0.00000 -0.01322 -0.01364 2.11872 A4 2.09973 0.00017 0.00000 -0.00764 -0.00878 2.09095 A5 2.10331 0.00005 0.00000 -0.00816 -0.00865 2.09466 A6 1.72614 -0.00128 0.00000 0.03137 0.03154 1.75768 A7 2.01347 -0.00007 0.00000 -0.00761 -0.00810 2.00537 A8 1.60760 0.00013 0.00000 0.02517 0.02525 1.63284 A9 1.71715 0.00081 0.00000 0.00349 0.00350 1.72066 A10 2.08370 -0.00022 0.00000 -0.00099 -0.00110 2.08260 A11 2.08986 -0.00009 0.00000 -0.00334 -0.00334 2.08652 A12 1.74098 0.00130 0.00000 0.00217 0.00235 1.74334 A13 2.00516 0.00010 0.00000 -0.00231 -0.00234 2.00282 A14 1.65784 -0.00013 0.00000 0.00298 0.00294 1.66078 A15 1.74030 -0.00080 0.00000 0.00883 0.00874 1.74905 A16 2.06440 0.00013 0.00000 0.00301 0.00294 2.06734 A17 2.05756 -0.00013 0.00000 0.00240 0.00234 2.05989 A18 2.13231 0.00000 0.00000 -0.01320 -0.01362 2.11869 A19 1.72617 -0.00128 0.00000 0.03137 0.03153 1.75770 A20 1.60765 0.00013 0.00000 0.02515 0.02522 1.63287 A21 1.71720 0.00081 0.00000 0.00347 0.00348 1.72068 A22 2.09966 0.00018 0.00000 -0.00761 -0.00874 2.09092 A23 2.10332 0.00005 0.00000 -0.00818 -0.00866 2.09466 A24 2.01348 -0.00008 0.00000 -0.00762 -0.00811 2.00537 A25 1.74107 0.00129 0.00000 0.00213 0.00232 1.74339 A26 1.65775 -0.00012 0.00000 0.00302 0.00298 1.66073 A27 1.74024 -0.00079 0.00000 0.00886 0.00877 1.74901 A28 2.08373 -0.00022 0.00000 -0.00101 -0.00112 2.08262 A29 2.08991 -0.00009 0.00000 -0.00336 -0.00335 2.08656 A30 2.00511 0.00010 0.00000 -0.00229 -0.00232 2.00279 D1 2.95862 0.00007 0.00000 -0.03255 -0.03238 2.92624 D2 0.21889 -0.00035 0.00000 0.03665 0.03651 0.25540 D3 -1.61869 -0.00052 0.00000 0.01458 0.01458 -1.60411 D4 -0.44444 0.00005 0.00000 -0.06670 -0.06647 -0.51091 D5 3.09901 -0.00038 0.00000 0.00249 0.00242 3.10143 D6 1.26143 -0.00054 0.00000 -0.01958 -0.01951 1.24192 D7 -2.90830 0.00006 0.00000 0.00667 0.00671 -2.90159 D8 -0.26584 -0.00036 0.00000 -0.00875 -0.00875 -0.27458 D9 1.60475 -0.00051 0.00000 0.00212 0.00212 1.60687 D10 0.49378 0.00005 0.00000 0.04060 0.04057 0.53434 D11 3.13624 -0.00037 0.00000 0.02518 0.02511 -3.12183 D12 -1.27636 -0.00052 0.00000 0.03605 0.03598 -1.24038 D13 -0.95931 -0.00014 0.00000 -0.00270 -0.00286 -0.96217 D14 1.15463 -0.00011 0.00000 -0.00101 -0.00088 1.15375 D15 -3.10358 -0.00007 0.00000 -0.00378 -0.00390 -3.10748 D16 1.15469 -0.00011 0.00000 -0.00104 -0.00091 1.15378 D17 -3.01456 -0.00008 0.00000 0.00065 0.00108 -3.01349 D18 -0.98959 -0.00004 0.00000 -0.00212 -0.00195 -0.99154 D19 -3.10354 -0.00007 0.00000 -0.00379 -0.00392 -3.10746 D20 -0.98961 -0.00004 0.00000 -0.00211 -0.00194 -0.99154 D21 1.03537 0.00000 0.00000 -0.00487 -0.00496 1.03041 D22 0.96011 -0.00011 0.00000 0.00371 0.00357 0.96368 D23 -1.15148 -0.00011 0.00000 0.00356 0.00349 -1.14799 D24 3.10149 -0.00004 0.00000 0.00360 0.00354 3.10502 D25 -1.15145 -0.00011 0.00000 0.00354 0.00347 -1.14798 D26 3.02015 -0.00012 0.00000 0.00339 0.00339 3.02353 D27 0.98993 -0.00005 0.00000 0.00343 0.00344 0.99336 D28 3.10143 -0.00004 0.00000 0.00362 0.00356 3.10498 D29 0.98984 -0.00005 0.00000 0.00347 0.00347 0.99331 D30 -1.04038 0.00002 0.00000 0.00351 0.00352 -1.03686 D31 -1.61864 -0.00052 0.00000 0.01457 0.01456 -1.60407 D32 2.95861 0.00007 0.00000 -0.03253 -0.03236 2.92625 D33 0.21902 -0.00036 0.00000 0.03660 0.03647 0.25548 D34 1.26135 -0.00054 0.00000 -0.01954 -0.01948 1.24187 D35 -0.44459 0.00005 0.00000 -0.06664 -0.06641 -0.51099 D36 3.09901 -0.00038 0.00000 0.00250 0.00242 3.10143 D37 1.60466 -0.00051 0.00000 0.00215 0.00215 1.60681 D38 -2.90844 0.00007 0.00000 0.00672 0.00677 -2.90168 D39 -0.26592 -0.00036 0.00000 -0.00872 -0.00872 -0.27465 D40 -1.27631 -0.00052 0.00000 0.03603 0.03596 -1.24035 D41 0.49378 0.00005 0.00000 0.04060 0.04057 0.53435 D42 3.13629 -0.00037 0.00000 0.02516 0.02508 -3.12181 Item Value Threshold Converged? Maximum Force 0.019083 0.000450 NO RMS Force 0.002180 0.000300 NO Maximum Displacement 0.132257 0.001800 NO RMS Displacement 0.034900 0.001200 NO Predicted change in Energy=-2.997050D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.419508 -0.003282 -0.313083 2 1 0 1.784110 0.000459 -1.325497 3 6 0 1.028644 -1.202458 0.238826 4 6 0 1.041680 1.207050 0.247620 5 1 0 0.888720 1.270122 1.307989 6 1 0 1.348329 2.125518 -0.218119 7 1 0 0.851869 -1.270968 1.294302 8 1 0 1.303094 -2.126711 -0.234677 9 6 0 -1.419535 -0.002964 0.313082 10 1 0 -1.784109 0.000849 1.325503 11 6 0 -1.028915 -1.202223 -0.238835 12 6 0 -1.041380 1.207272 -0.247610 13 1 0 -0.888349 1.270315 -1.307972 14 1 0 -1.347791 2.125837 0.218096 15 1 0 -0.852187 -1.270733 -1.294317 16 1 0 -1.303599 -2.126427 0.234632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076072 0.000000 3 C 1.376736 2.113018 0.000000 4 C 1.386379 2.117017 2.409560 0.000000 5 H 2.128654 3.057616 2.697470 1.073200 0.000000 6 H 2.132105 2.435583 3.374377 1.074490 1.808853 7 H 2.124365 3.057605 1.072368 2.696691 2.541394 8 H 2.128063 2.438467 1.074137 3.378596 3.753665 9 C 2.907275 3.598374 2.727248 2.743355 2.817558 10 H 3.598354 4.445221 3.246598 3.256046 2.958949 11 C 2.727223 3.246596 2.112275 3.213814 3.490341 12 C 2.743301 3.256014 3.213786 2.141119 2.479743 13 H 2.817457 2.958864 3.490280 2.479694 3.162472 14 H 3.531748 4.087629 4.089672 2.560197 2.630987 15 H 2.780261 2.926937 2.427491 3.479039 4.032208 16 H 3.496148 4.060984 2.508603 4.075853 4.182691 6 7 8 9 10 6 H 0.000000 7 H 3.751000 0.000000 8 H 4.252502 1.809330 0.000000 9 C 3.531810 2.780270 3.496148 0.000000 10 H 4.087684 2.926922 4.060973 1.076070 0.000000 11 C 4.089692 2.427464 2.508577 1.376743 2.113021 12 C 2.560226 3.479017 4.075803 1.386379 2.117024 13 H 2.630947 4.032159 4.182604 2.128665 3.057633 14 H 2.731180 4.187481 5.031536 2.132126 2.435630 15 H 4.187480 3.099154 2.549662 2.124348 3.057590 16 H 5.031575 2.549658 2.648603 2.128073 2.438482 11 12 13 14 15 11 C 0.000000 12 C 2.409544 0.000000 13 H 2.697454 1.073201 0.000000 14 H 3.374381 1.074491 1.808836 0.000000 15 H 1.072366 2.696646 2.541342 3.750960 0.000000 16 H 1.074139 3.378590 3.753654 4.252526 1.809329 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 1.423440 -0.003648 -0.294680 2 1 0 1.801116 0.000099 -1.302290 3 6 0 1.025498 -1.202832 0.252129 4 6 0 1.038350 1.206677 0.261078 5 1 0 0.871676 1.269749 1.319378 6 1 0 1.350976 2.125151 -0.200657 7 1 0 0.835078 -1.271342 1.305229 8 1 0 1.306082 -2.127080 -0.217776 9 6 0 -1.423471 -0.003408 0.294682 10 1 0 -1.801120 0.000399 1.302299 11 6 0 -1.025704 -1.202659 -0.252126 12 6 0 -1.038125 1.206836 -0.261075 13 1 0 -0.871382 1.269878 -1.319367 14 1 0 -1.350564 2.125394 0.200621 15 1 0 -0.835326 -1.271169 -1.305232 16 1 0 -1.306468 -2.126869 0.217750 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5874368 3.8251239 2.3979551 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 229.7363860467 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\js4211\Year 3\Labs\Physical\Cope\Chair\JS_chairbond_ts_OPT2freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000002 0.005785 -0.000014 Ang= 0.66 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) = -231.617424976 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0018 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 0.002794168 0.006876640 -0.000548328 2 1 -0.000134045 -0.000291974 0.000079721 3 6 -0.009438348 -0.004729718 0.000320580 4 6 -0.007521729 -0.002006124 -0.003484873 5 1 -0.000406954 0.000304708 -0.000019268 6 1 -0.000500807 0.000405994 -0.000041558 7 1 0.002262856 -0.000212903 0.000868941 8 1 0.001370904 -0.000348351 0.000492084 9 6 -0.002778950 0.006874377 0.000548837 10 1 0.000130623 -0.000290402 -0.000079518 11 6 0.009427073 -0.004728210 -0.000321789 12 6 0.007521518 -0.001997765 0.003483268 13 1 0.000403347 0.000301734 0.000019506 14 1 0.000498407 0.000403546 0.000043809 15 1 -0.002259497 -0.000214799 -0.000869860 16 1 -0.001368568 -0.000346754 -0.000491553 ------------------------------------------------------------------- Cartesian Forces: Max 0.009438348 RMS 0.003217374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008548416 RMS 0.001446445 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 --- -0.05330 0.00807 0.01539 0.01885 0.02388 Eigenvalues --- 0.02435 0.03568 0.04644 0.06025 0.06133 Eigenvalues --- 0.06163 0.06309 0.06837 0.07218 0.07225 Eigenvalues --- 0.07878 0.07908 0.08098 0.08210 0.08485 Eigenvalues --- 0.09036 0.09320 0.11260 0.14058 0.15056 Eigenvalues --- 0.15384 0.16913 0.22061 0.36482 0.36482 Eigenvalues --- 0.36696 0.36697 0.36744 0.36745 0.36821 Eigenvalues --- 0.36822 0.36943 0.36944 0.43986 0.46729 Eigenvalues --- 0.49598 0.50424 Eigenvectors required to have negative eigenvalues: R6 R9 A6 A19 A12 1 -0.61974 0.59923 0.11575 0.11573 -0.10363 A25 D2 D33 D42 D11 1 -0.10363 0.09723 0.09720 0.09602 0.09601 RFO step: Lambda0=1.794931255D-05 Lambda=-3.68110528D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.945 Iteration 1 RMS(Cart)= 0.02936325 RMS(Int)= 0.00186918 Iteration 2 RMS(Cart)= 0.00248599 RMS(Int)= 0.00044778 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00044778 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03348 -0.00012 0.00000 -0.00048 -0.00048 2.03300 R2 2.60165 0.00583 0.00000 0.01999 0.01993 2.62158 R3 2.61988 -0.00142 0.00000 0.00091 0.00097 2.62085 R4 2.02648 0.00050 0.00000 0.00236 0.00236 2.02884 R5 2.02983 0.00043 0.00000 0.00267 0.00267 2.03250 R6 3.99162 -0.00326 0.00000 -0.17891 -0.17900 3.81262 R7 2.02805 0.00006 0.00000 0.00077 0.00077 2.02882 R8 2.03049 0.00022 0.00000 0.00183 0.00183 2.03232 R9 4.04613 -0.00855 0.00000 -0.21727 -0.21718 3.82895 R10 2.03348 -0.00012 0.00000 -0.00048 -0.00048 2.03300 R11 2.60167 0.00583 0.00000 0.01998 0.01992 2.62158 R12 2.61988 -0.00142 0.00000 0.00091 0.00097 2.62085 R13 2.02648 0.00050 0.00000 0.00236 0.00236 2.02884 R14 2.02983 0.00043 0.00000 0.00267 0.00267 2.03250 R15 2.02806 0.00006 0.00000 0.00077 0.00077 2.02882 R16 2.03049 0.00022 0.00000 0.00183 0.00183 2.03232 A1 2.06734 -0.00040 0.00000 -0.00425 -0.00433 2.06301 A2 2.05988 0.00020 0.00000 0.00312 0.00300 2.06288 A3 2.11872 0.00015 0.00000 -0.01116 -0.01202 2.10670 A4 2.09095 -0.00052 0.00000 -0.01453 -0.01611 2.07484 A5 2.09466 0.00007 0.00000 -0.01098 -0.01189 2.08276 A6 1.75768 -0.00107 0.00000 0.01673 0.01684 1.77452 A7 2.00537 -0.00035 0.00000 -0.01457 -0.01636 1.98901 A8 1.63284 0.00188 0.00000 0.04479 0.04499 1.67783 A9 1.72066 0.00105 0.00000 0.02778 0.02782 1.74848 A10 2.08260 0.00010 0.00000 -0.00448 -0.00501 2.07759 A11 2.08652 0.00005 0.00000 -0.00350 -0.00367 2.08285 A12 1.74334 0.00113 0.00000 0.02762 0.02791 1.77125 A13 2.00282 -0.00004 0.00000 -0.01043 -0.01053 1.99229 A14 1.66078 -0.00077 0.00000 0.00923 0.00915 1.66993 A15 1.74905 -0.00064 0.00000 -0.00057 -0.00072 1.74833 A16 2.06734 -0.00041 0.00000 -0.00425 -0.00434 2.06300 A17 2.05989 0.00019 0.00000 0.00311 0.00299 2.06288 A18 2.11869 0.00015 0.00000 -0.01113 -0.01200 2.10669 A19 1.75770 -0.00107 0.00000 0.01671 0.01682 1.77452 A20 1.63287 0.00188 0.00000 0.04476 0.04497 1.67784 A21 1.72068 0.00105 0.00000 0.02775 0.02779 1.74848 A22 2.09092 -0.00052 0.00000 -0.01450 -0.01608 2.07483 A23 2.09466 0.00007 0.00000 -0.01098 -0.01189 2.08277 A24 2.00537 -0.00035 0.00000 -0.01457 -0.01636 1.98901 A25 1.74339 0.00112 0.00000 0.02758 0.02787 1.77125 A26 1.66073 -0.00077 0.00000 0.00928 0.00920 1.66993 A27 1.74901 -0.00064 0.00000 -0.00054 -0.00068 1.74833 A28 2.08262 0.00010 0.00000 -0.00449 -0.00503 2.07759 A29 2.08656 0.00005 0.00000 -0.00353 -0.00370 2.08286 A30 2.00279 -0.00004 0.00000 -0.01040 -0.01051 1.99228 D1 2.92624 -0.00112 0.00000 -0.05111 -0.05070 2.87554 D2 0.25540 0.00090 0.00000 0.04885 0.04842 0.30382 D3 -1.60411 0.00030 0.00000 0.00820 0.00811 -1.59600 D4 -0.51091 -0.00133 0.00000 -0.09810 -0.09749 -0.60840 D5 3.10143 0.00070 0.00000 0.00186 0.00163 3.10306 D6 1.24192 0.00010 0.00000 -0.03879 -0.03868 1.20325 D7 -2.90159 -0.00017 0.00000 0.01697 0.01693 -2.88466 D8 -0.27458 0.00006 0.00000 -0.02550 -0.02553 -0.30011 D9 1.60687 0.00003 0.00000 -0.00947 -0.00948 1.59739 D10 0.53434 0.00013 0.00000 0.06496 0.06491 0.59926 D11 -3.12183 0.00036 0.00000 0.02249 0.02245 -3.09938 D12 -1.24038 0.00033 0.00000 0.03851 0.03850 -1.20187 D13 -0.96217 0.00031 0.00000 0.00278 0.00292 -0.95924 D14 1.15375 0.00006 0.00000 0.00250 0.00254 1.15630 D15 -3.10748 0.00022 0.00000 0.00043 0.00064 -3.10684 D16 1.15378 0.00006 0.00000 0.00248 0.00252 1.15630 D17 -3.01349 -0.00019 0.00000 0.00220 0.00214 -3.01134 D18 -0.99154 -0.00003 0.00000 0.00012 0.00024 -0.99129 D19 -3.10746 0.00022 0.00000 0.00041 0.00063 -3.10683 D20 -0.99154 -0.00003 0.00000 0.00013 0.00025 -0.99129 D21 1.03041 0.00013 0.00000 -0.00195 -0.00165 1.02876 D22 0.96368 -0.00004 0.00000 -0.00404 -0.00416 0.95952 D23 -1.14799 -0.00018 0.00000 -0.00757 -0.00774 -1.15573 D24 3.10502 0.00017 0.00000 0.00101 0.00100 3.10602 D25 -1.14798 -0.00018 0.00000 -0.00758 -0.00774 -1.15572 D26 3.02353 -0.00032 0.00000 -0.01110 -0.01132 3.01222 D27 0.99336 0.00003 0.00000 -0.00252 -0.00258 0.99078 D28 3.10498 0.00017 0.00000 0.00104 0.00103 3.10602 D29 0.99331 0.00003 0.00000 -0.00248 -0.00254 0.99077 D30 -1.03686 0.00038 0.00000 0.00609 0.00619 -1.03066 D31 -1.60407 0.00030 0.00000 0.00818 0.00809 -1.59598 D32 2.92625 -0.00112 0.00000 -0.05110 -0.05070 2.87555 D33 0.25548 0.00090 0.00000 0.04878 0.04836 0.30384 D34 1.24187 0.00010 0.00000 -0.03874 -0.03863 1.20324 D35 -0.51099 -0.00132 0.00000 -0.09802 -0.09742 -0.60841 D36 3.10143 0.00070 0.00000 0.00186 0.00163 3.10307 D37 1.60681 0.00004 0.00000 -0.00943 -0.00944 1.59738 D38 -2.90168 -0.00016 0.00000 0.01705 0.01700 -2.88468 D39 -0.27465 0.00006 0.00000 -0.02546 -0.02549 -0.30013 D40 -1.24035 0.00033 0.00000 0.03848 0.03847 -1.20187 D41 0.53435 0.00013 0.00000 0.06496 0.06491 0.59926 D42 -3.12181 0.00036 0.00000 0.02246 0.02243 -3.09938 Item Value Threshold Converged? Maximum Force 0.008548 0.000450 NO RMS Force 0.001446 0.000300 NO Maximum Displacement 0.108175 0.001800 NO RMS Displacement 0.031495 0.001200 NO Predicted change in Energy=-2.066913D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.399064 -0.000094 -0.313578 2 1 0 1.767631 -0.000066 -1.324289 3 6 0 0.981599 -1.205349 0.231980 4 6 0 0.986019 1.205641 0.233297 5 1 0 0.843922 1.274712 1.295214 6 1 0 1.291086 2.126683 -0.230627 7 1 0 0.848248 -1.274811 1.295016 8 1 0 1.286271 -2.127014 -0.231185 9 6 0 -1.399056 0.000237 0.313574 10 1 0 -1.767611 0.000340 1.324289 11 6 0 -0.981876 -1.205112 -0.231996 12 6 0 -0.985720 1.205877 -0.233294 13 1 0 -0.843606 1.274923 -1.295210 14 1 0 -1.290566 2.126993 0.230629 15 1 0 -0.848546 -1.274591 -1.295034 16 1 0 -1.286769 -2.126712 0.231154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075815 0.000000 3 C 1.387281 2.119558 0.000000 4 C 1.386894 2.119133 2.410994 0.000000 5 H 2.126388 3.056157 2.701874 1.073605 0.000000 6 H 2.131131 2.438494 3.378198 1.075458 1.803884 7 H 2.125059 3.054669 1.073617 2.701642 2.549527 8 H 2.131501 2.439363 1.075552 3.378236 3.754638 9 C 2.867542 3.565180 2.669759 2.673580 2.760228 10 H 3.565171 4.417342 3.194524 3.197732 2.906024 11 C 2.669757 3.194531 2.017550 3.146560 3.437359 12 C 2.673576 3.197736 3.146559 2.026194 2.385092 13 H 2.760225 2.906029 3.437358 2.385092 3.091609 14 H 3.471998 4.036672 4.033266 2.455959 2.532936 15 H 2.763938 2.910267 2.384533 3.442815 4.009087 16 H 3.468852 4.033781 2.448347 4.033627 4.152319 6 7 8 9 10 6 H 0.000000 7 H 3.754178 0.000000 8 H 4.253699 1.802055 0.000000 9 C 3.472001 2.763938 3.468853 0.000000 10 H 4.036672 2.910255 4.033773 1.075815 0.000000 11 C 4.033263 2.384529 2.448345 1.387283 2.119556 12 C 2.455959 3.442816 4.033622 1.386895 2.119136 13 H 2.532931 4.009088 4.152313 2.126390 3.056161 14 H 2.622534 4.156888 4.994991 2.131136 2.438507 15 H 4.156880 3.096364 2.532952 2.125057 3.054666 16 H 4.994991 2.532950 2.614248 2.131505 2.439365 11 12 13 14 15 11 C 0.000000 12 C 2.410992 0.000000 13 H 2.701873 1.073606 0.000000 14 H 3.378200 1.075458 1.803879 0.000000 15 H 1.073617 2.701634 2.549519 3.754171 0.000000 16 H 1.075553 3.378237 3.754637 4.253706 1.802054 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 1.406574 -0.000106 -0.277932 2 1 0 1.800698 -0.000041 -1.278954 3 6 0 0.975518 -1.205405 0.256853 4 6 0 0.979635 1.205585 0.258266 5 1 0 0.810600 1.274645 1.316229 6 1 0 1.296286 2.126659 -0.197765 7 1 0 0.815212 -1.274878 1.316159 8 1 0 1.291960 -2.127038 -0.198416 9 6 0 -1.406576 -0.000084 0.277934 10 1 0 -1.800688 -0.000018 1.278961 11 6 0 -0.975537 -1.205389 -0.256854 12 6 0 -0.979615 1.205600 -0.258265 13 1 0 -0.810577 1.274658 -1.316228 14 1 0 -1.296250 2.126684 0.197758 15 1 0 -0.815237 -1.274857 -1.316161 16 1 0 -1.291995 -2.127020 0.198408 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5944054 4.0500719 2.4789796 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 232.0443784221 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\js4211\Year 3\Labs\Physical\Cope\Chair\JS_chairbond_ts_OPT2freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000000 0.005970 -0.000040 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=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) = -231.619228628 A.U. after 12 cycles NFock= 12 Conv=0.28D-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 0.003398831 0.001586596 -0.000865996 2 1 -0.000103247 0.000027771 -0.000119583 3 6 -0.002638763 -0.001286760 0.000609101 4 6 -0.000694096 -0.000446145 0.000249918 5 1 0.001077080 0.000302828 0.000387678 6 1 0.000581276 0.000029878 0.000130793 7 1 0.000785488 -0.000289789 0.000529286 8 1 0.000802746 0.000075136 0.000018050 9 6 -0.003396382 0.001586658 0.000865776 10 1 0.000102497 0.000028446 0.000119455 11 6 0.002637202 -0.001287133 -0.000609159 12 6 0.000693356 -0.000445356 -0.000250324 13 1 -0.001077163 0.000302277 -0.000387505 14 1 -0.000581251 0.000029484 -0.000129918 15 1 -0.000785190 -0.000289876 -0.000529622 16 1 -0.000802381 0.000075986 -0.000017950 ------------------------------------------------------------------- Cartesian Forces: Max 0.003398831 RMS 0.001079239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002289552 RMS 0.000550192 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 --- -0.05338 0.00831 0.01502 0.02027 0.02402 Eigenvalues --- 0.02481 0.03557 0.04555 0.06006 0.06177 Eigenvalues --- 0.06227 0.06364 0.07057 0.07077 0.07279 Eigenvalues --- 0.07776 0.07997 0.08021 0.08449 0.08480 Eigenvalues --- 0.09206 0.09496 0.11461 0.14416 0.14817 Eigenvalues --- 0.15173 0.16967 0.22072 0.36482 0.36483 Eigenvalues --- 0.36696 0.36697 0.36744 0.36745 0.36821 Eigenvalues --- 0.36823 0.36943 0.36947 0.43887 0.46669 Eigenvalues --- 0.49581 0.50387 Eigenvectors required to have negative eigenvalues: R6 R9 A6 A19 D4 1 -0.64133 0.57256 0.11808 0.11806 -0.10677 D35 D2 D33 A12 A25 1 -0.10674 0.10095 0.10091 -0.09806 -0.09806 RFO step: Lambda0=3.149848678D-05 Lambda=-2.10009998D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00691956 RMS(Int)= 0.00004782 Iteration 2 RMS(Cart)= 0.00003714 RMS(Int)= 0.00003336 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03300 0.00008 0.00000 0.00022 0.00022 2.03321 R2 2.62158 0.00218 0.00000 0.00244 0.00244 2.62402 R3 2.62085 0.00041 0.00000 0.00342 0.00342 2.62427 R4 2.02884 0.00045 0.00000 0.00126 0.00126 2.03010 R5 2.03250 0.00016 0.00000 0.00046 0.00046 2.03296 R6 3.81262 0.00105 0.00000 0.02243 0.02243 3.83505 R7 2.02882 0.00026 0.00000 0.00086 0.00086 2.02968 R8 2.03232 0.00013 0.00000 0.00043 0.00043 2.03275 R9 3.82895 0.00229 0.00000 -0.01295 -0.01295 3.81601 R10 2.03300 0.00008 0.00000 0.00022 0.00022 2.03321 R11 2.62158 0.00218 0.00000 0.00244 0.00244 2.62402 R12 2.62085 0.00040 0.00000 0.00342 0.00342 2.62427 R13 2.02884 0.00045 0.00000 0.00126 0.00126 2.03010 R14 2.03250 0.00015 0.00000 0.00045 0.00045 2.03295 R15 2.02882 0.00026 0.00000 0.00086 0.00086 2.02968 R16 2.03232 0.00013 0.00000 0.00043 0.00043 2.03275 A1 2.06301 0.00014 0.00000 -0.00011 -0.00012 2.06289 A2 2.06288 0.00023 0.00000 0.00016 0.00015 2.06303 A3 2.10670 -0.00049 0.00000 -0.00365 -0.00370 2.10300 A4 2.07484 -0.00002 0.00000 0.00040 0.00037 2.07521 A5 2.08276 -0.00044 0.00000 -0.00534 -0.00536 2.07741 A6 1.77452 0.00022 0.00000 0.00142 0.00144 1.77596 A7 1.98901 -0.00008 0.00000 -0.00199 -0.00203 1.98698 A8 1.67783 0.00044 0.00000 0.00459 0.00458 1.68242 A9 1.74848 0.00035 0.00000 0.00700 0.00701 1.75548 A10 2.07759 0.00005 0.00000 -0.00262 -0.00277 2.07481 A11 2.08285 -0.00044 0.00000 -0.00514 -0.00521 2.07764 A12 1.77125 0.00024 0.00000 0.00872 0.00873 1.77998 A13 1.99229 -0.00015 0.00000 -0.00505 -0.00515 1.98714 A14 1.66993 0.00040 0.00000 0.01147 0.01148 1.68140 A15 1.74833 0.00041 0.00000 0.00389 0.00391 1.75224 A16 2.06300 0.00014 0.00000 -0.00011 -0.00011 2.06289 A17 2.06288 0.00023 0.00000 0.00016 0.00015 2.06303 A18 2.10669 -0.00049 0.00000 -0.00365 -0.00370 2.10300 A19 1.77452 0.00022 0.00000 0.00142 0.00144 1.77596 A20 1.67784 0.00044 0.00000 0.00459 0.00458 1.68242 A21 1.74848 0.00035 0.00000 0.00700 0.00700 1.75548 A22 2.07483 -0.00002 0.00000 0.00041 0.00038 2.07521 A23 2.08277 -0.00044 0.00000 -0.00534 -0.00536 2.07741 A24 1.98901 -0.00008 0.00000 -0.00199 -0.00203 1.98698 A25 1.77125 0.00024 0.00000 0.00872 0.00873 1.77998 A26 1.66993 0.00040 0.00000 0.01148 0.01148 1.68140 A27 1.74833 0.00041 0.00000 0.00389 0.00391 1.75224 A28 2.07759 0.00005 0.00000 -0.00263 -0.00278 2.07481 A29 2.08286 -0.00044 0.00000 -0.00515 -0.00522 2.07764 A30 1.99228 -0.00015 0.00000 -0.00505 -0.00514 1.98714 D1 2.87554 -0.00040 0.00000 -0.00443 -0.00443 2.87111 D2 0.30382 0.00066 0.00000 0.00935 0.00934 0.31316 D3 -1.59600 0.00026 0.00000 0.00207 0.00207 -1.59393 D4 -0.60840 -0.00074 0.00000 -0.01615 -0.01614 -0.62455 D5 3.10306 0.00031 0.00000 -0.00236 -0.00237 3.10069 D6 1.20325 -0.00008 0.00000 -0.00965 -0.00964 1.19360 D7 -2.88466 0.00066 0.00000 0.01339 0.01336 -2.87130 D8 -0.30011 -0.00046 0.00000 -0.01322 -0.01319 -0.31330 D9 1.59739 0.00002 0.00000 -0.00479 -0.00480 1.59259 D10 0.59926 0.00102 0.00000 0.02516 0.02513 0.62438 D11 -3.09938 -0.00010 0.00000 -0.00145 -0.00142 -3.10080 D12 -1.20187 0.00038 0.00000 0.00698 0.00696 -1.19491 D13 -0.95924 -0.00029 0.00000 -0.00053 -0.00052 -0.95976 D14 1.15630 -0.00012 0.00000 0.00166 0.00166 1.15796 D15 -3.10684 -0.00002 0.00000 0.00219 0.00220 -3.10464 D16 1.15630 -0.00012 0.00000 0.00165 0.00165 1.15796 D17 -3.01134 0.00006 0.00000 0.00384 0.00383 -3.00751 D18 -0.99129 0.00016 0.00000 0.00438 0.00437 -0.98692 D19 -3.10683 -0.00002 0.00000 0.00219 0.00220 -3.10464 D20 -0.99129 0.00016 0.00000 0.00438 0.00437 -0.98692 D21 1.02876 0.00026 0.00000 0.00491 0.00492 1.03367 D22 0.95952 0.00043 0.00000 -0.00054 -0.00052 0.95899 D23 -1.15573 0.00020 0.00000 -0.00329 -0.00331 -1.15903 D24 3.10602 0.00018 0.00000 -0.00168 -0.00167 3.10435 D25 -1.15572 0.00020 0.00000 -0.00330 -0.00331 -1.15903 D26 3.01222 -0.00002 0.00000 -0.00605 -0.00609 3.00613 D27 0.99078 -0.00004 0.00000 -0.00443 -0.00445 0.98633 D28 3.10602 0.00018 0.00000 -0.00167 -0.00166 3.10435 D29 0.99077 -0.00004 0.00000 -0.00442 -0.00444 0.98633 D30 -1.03066 -0.00007 0.00000 -0.00281 -0.00281 -1.03347 D31 -1.59598 0.00026 0.00000 0.00206 0.00206 -1.59393 D32 2.87555 -0.00040 0.00000 -0.00444 -0.00444 2.87111 D33 0.30384 0.00066 0.00000 0.00934 0.00933 0.31317 D34 1.20324 -0.00008 0.00000 -0.00965 -0.00964 1.19360 D35 -0.60841 -0.00074 0.00000 -0.01615 -0.01614 -0.62454 D36 3.10307 0.00031 0.00000 -0.00236 -0.00237 3.10070 D37 1.59738 0.00002 0.00000 -0.00478 -0.00479 1.59259 D38 -2.88468 0.00066 0.00000 0.01341 0.01338 -2.87130 D39 -0.30013 -0.00046 0.00000 -0.01320 -0.01317 -0.31331 D40 -1.20187 0.00038 0.00000 0.00697 0.00696 -1.19491 D41 0.59926 0.00102 0.00000 0.02516 0.02512 0.62438 D42 -3.09938 -0.00010 0.00000 -0.00145 -0.00142 -3.10081 Item Value Threshold Converged? Maximum Force 0.002290 0.000450 NO RMS Force 0.000550 0.000300 NO Maximum Displacement 0.025596 0.001800 NO RMS Displacement 0.006925 0.001200 NO Predicted change in Energy=-8.920190D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.407325 0.000051 -0.311666 2 1 0 1.775291 -0.000154 -1.322717 3 6 0 0.987254 -1.205803 0.233855 4 6 0 0.982807 1.205338 0.231998 5 1 0 0.853478 1.277598 1.295791 6 1 0 1.291932 2.125190 -0.232128 7 1 0 0.858187 -1.277313 1.297955 8 1 0 1.299816 -2.125213 -0.229095 9 6 0 -1.407314 0.000385 0.311660 10 1 0 -1.775276 0.000260 1.322713 11 6 0 -0.987531 -1.205564 -0.233873 12 6 0 -0.982508 1.205574 -0.231994 13 1 0 -0.853164 1.277810 -1.295787 14 1 0 -1.291414 2.125497 0.232137 15 1 0 -0.858482 -1.277094 -1.297975 16 1 0 -1.300312 -2.124904 0.229067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075930 0.000000 3 C 1.388574 2.120733 0.000000 4 C 1.388705 2.120939 2.411146 0.000000 5 H 2.126685 3.055974 2.704234 1.074059 0.000000 6 H 2.129755 2.437234 3.377201 1.075685 1.801441 7 H 2.126991 3.056164 1.074282 2.704690 2.554916 8 H 2.129583 2.436793 1.075794 3.377228 3.755478 9 C 2.882833 3.577731 2.682331 2.677860 2.776862 10 H 3.577729 4.427734 3.204960 3.201389 2.922784 11 C 2.682330 3.204962 2.029420 3.148288 3.448953 12 C 2.677860 3.201392 3.148288 2.019344 2.389594 13 H 2.776864 2.922789 3.448953 2.389596 3.103048 14 H 3.477993 4.042356 4.036074 2.453319 2.539853 15 H 2.781688 2.927106 2.399651 3.448714 4.023043 16 H 3.484125 4.047460 2.465305 4.037716 4.165781 6 7 8 9 10 6 H 0.000000 7 H 3.755837 0.000000 8 H 4.250411 1.801625 0.000000 9 C 3.477992 2.781687 3.484126 0.000000 10 H 4.042354 2.927103 4.047460 1.075930 0.000000 11 C 4.036072 2.399651 2.465306 1.388574 2.120734 12 C 2.453318 3.448714 4.037716 1.388705 2.120938 13 H 2.539854 4.023043 4.165780 2.126684 3.055973 14 H 2.624732 4.163636 4.999574 2.129756 2.437235 15 H 4.163634 3.112203 2.553441 2.126991 3.056165 16 H 4.999573 2.553440 2.640186 2.129583 2.436795 11 12 13 14 15 11 C 0.000000 12 C 2.411144 0.000000 13 H 2.704231 1.074060 0.000000 14 H 3.377200 1.075686 1.801441 0.000000 15 H 1.074282 2.704688 2.554911 3.755835 0.000000 16 H 1.075793 3.377227 3.755474 4.250412 1.801625 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 1.414424 0.000189 -0.277645 2 1 0 1.806656 0.000025 -1.279532 3 6 0 0.981472 -1.205714 0.257599 4 6 0 0.976774 1.205426 0.255617 5 1 0 0.821829 1.277675 1.315983 6 1 0 1.296885 2.125314 -0.200928 7 1 0 0.826799 -1.277235 1.318279 8 1 0 1.305217 -2.125088 -0.197674 9 6 0 -1.414424 0.000179 0.277646 10 1 0 -1.806653 0.000013 1.279535 11 6 0 -0.981464 -1.205721 -0.257600 12 6 0 -0.976783 1.205418 -0.255618 13 1 0 -0.821841 1.277666 -1.315984 14 1 0 -1.296902 2.125305 0.200925 15 1 0 -0.826791 -1.277240 -1.318280 16 1 0 -1.305201 -2.125097 0.197673 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5945356 4.0224914 2.4683853 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 231.6923199354 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\js4211\Year 3\Labs\Physical\Cope\Chair\JS_chairbond_ts_OPT2freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000301 -0.000006 Ang= 0.03 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) = -231.619316596 A.U. after 11 cycles NFock= 11 Conv=0.23D-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 -0.000248024 -0.001247142 -0.000428064 2 1 -0.000049650 0.000001465 0.000032089 3 6 0.000562866 0.000213187 -0.000017538 4 6 -0.001253442 0.000946114 0.000377392 5 1 0.000237201 0.000044864 0.000180376 6 1 0.000314616 0.000169957 0.000045092 7 1 -0.000338006 0.000009573 -0.000119732 8 1 -0.000126837 -0.000137845 -0.000083985 9 6 0.000247890 -0.001247762 0.000427969 10 1 0.000049535 0.000001310 -0.000032174 11 6 -0.000562945 0.000213376 0.000017718 12 6 0.001253483 0.000946376 -0.000377774 13 1 -0.000237015 0.000044949 -0.000180303 14 1 -0.000314430 0.000169952 -0.000044984 15 1 0.000337954 0.000009575 0.000119862 16 1 0.000126804 -0.000137947 0.000084057 ------------------------------------------------------------------- Cartesian Forces: Max 0.001253483 RMS 0.000464019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001214692 RMS 0.000234848 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 --- -0.05956 0.00826 0.01235 0.01915 0.02405 Eigenvalues --- 0.02492 0.03560 0.04538 0.06025 0.06144 Eigenvalues --- 0.06237 0.06474 0.07053 0.07086 0.07270 Eigenvalues --- 0.07729 0.08000 0.08008 0.08362 0.08537 Eigenvalues --- 0.09249 0.10101 0.11518 0.14742 0.14753 Eigenvalues --- 0.15114 0.16974 0.22075 0.36482 0.36483 Eigenvalues --- 0.36696 0.36696 0.36742 0.36744 0.36818 Eigenvalues --- 0.36821 0.36943 0.36955 0.43934 0.46801 Eigenvalues --- 0.49586 0.50425 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A19 R12 1 0.60742 -0.59898 0.11061 0.11060 -0.10552 R3 A12 A25 D11 D42 1 -0.10552 -0.10220 -0.10219 0.09993 0.09993 RFO step: Lambda0=6.756462166D-06 Lambda=-2.27136073D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00307633 RMS(Int)= 0.00000343 Iteration 2 RMS(Cart)= 0.00000343 RMS(Int)= 0.00000188 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03321 -0.00005 0.00000 -0.00014 -0.00014 2.03307 R2 2.62402 -0.00021 0.00000 0.00170 0.00170 2.62572 R3 2.62427 0.00121 0.00000 0.00150 0.00150 2.62577 R4 2.03010 -0.00008 0.00000 -0.00007 -0.00007 2.03003 R5 2.03296 0.00012 0.00000 0.00047 0.00047 2.03342 R6 3.83505 -0.00042 0.00000 -0.01969 -0.01969 3.81535 R7 2.02968 0.00015 0.00000 0.00047 0.00047 2.03014 R8 2.03275 0.00022 0.00000 0.00071 0.00071 2.03346 R9 3.81601 -0.00047 0.00000 -0.00195 -0.00195 3.81406 R10 2.03321 -0.00005 0.00000 -0.00014 -0.00014 2.03307 R11 2.62402 -0.00022 0.00000 0.00169 0.00169 2.62572 R12 2.62427 0.00121 0.00000 0.00150 0.00150 2.62577 R13 2.03010 -0.00008 0.00000 -0.00007 -0.00007 2.03003 R14 2.03295 0.00012 0.00000 0.00047 0.00047 2.03343 R15 2.02968 0.00015 0.00000 0.00047 0.00047 2.03014 R16 2.03275 0.00022 0.00000 0.00071 0.00071 2.03346 A1 2.06289 -0.00004 0.00000 -0.00066 -0.00066 2.06223 A2 2.06303 -0.00008 0.00000 -0.00057 -0.00057 2.06246 A3 2.10300 0.00016 0.00000 0.00068 0.00068 2.10367 A4 2.07521 0.00005 0.00000 -0.00014 -0.00014 2.07507 A5 2.07741 0.00009 0.00000 -0.00050 -0.00050 2.07691 A6 1.77596 0.00001 0.00000 0.00200 0.00200 1.77796 A7 1.98698 0.00002 0.00000 -0.00088 -0.00088 1.98610 A8 1.68242 -0.00022 0.00000 0.00100 0.00100 1.68341 A9 1.75548 -0.00010 0.00000 -0.00036 -0.00035 1.75513 A10 2.07481 -0.00011 0.00000 -0.00021 -0.00021 2.07460 A11 2.07764 0.00005 0.00000 -0.00089 -0.00089 2.07675 A12 1.77998 -0.00022 0.00000 -0.00156 -0.00156 1.77842 A13 1.98714 -0.00008 0.00000 -0.00145 -0.00146 1.98568 A14 1.68140 0.00033 0.00000 0.00308 0.00308 1.68448 A15 1.75224 0.00014 0.00000 0.00322 0.00322 1.75546 A16 2.06289 -0.00004 0.00000 -0.00066 -0.00066 2.06222 A17 2.06303 -0.00008 0.00000 -0.00057 -0.00057 2.06246 A18 2.10300 0.00016 0.00000 0.00068 0.00068 2.10367 A19 1.77596 0.00001 0.00000 0.00200 0.00200 1.77796 A20 1.68242 -0.00022 0.00000 0.00100 0.00100 1.68341 A21 1.75548 -0.00010 0.00000 -0.00036 -0.00035 1.75513 A22 2.07521 0.00005 0.00000 -0.00014 -0.00014 2.07507 A23 2.07741 0.00009 0.00000 -0.00050 -0.00050 2.07691 A24 1.98698 0.00002 0.00000 -0.00088 -0.00088 1.98610 A25 1.77998 -0.00022 0.00000 -0.00156 -0.00156 1.77842 A26 1.68140 0.00033 0.00000 0.00308 0.00308 1.68448 A27 1.75224 0.00014 0.00000 0.00322 0.00322 1.75546 A28 2.07481 -0.00011 0.00000 -0.00021 -0.00021 2.07460 A29 2.07764 0.00005 0.00000 -0.00089 -0.00089 2.07675 A30 1.98714 -0.00008 0.00000 -0.00144 -0.00145 1.98568 D1 2.87111 0.00016 0.00000 -0.00046 -0.00046 2.87064 D2 0.31316 -0.00015 0.00000 0.00261 0.00261 0.31577 D3 -1.59393 -0.00008 0.00000 0.00193 0.00193 -1.59200 D4 -0.62455 0.00027 0.00000 -0.00233 -0.00233 -0.62688 D5 3.10069 -0.00004 0.00000 0.00074 0.00074 3.10143 D6 1.19360 0.00003 0.00000 0.00006 0.00005 1.19366 D7 -2.87130 0.00012 0.00000 0.00229 0.00229 -2.86900 D8 -0.31330 -0.00014 0.00000 -0.00287 -0.00287 -0.31617 D9 1.59259 -0.00010 0.00000 -0.00034 -0.00035 1.59225 D10 0.62438 0.00000 0.00000 0.00418 0.00418 0.62857 D11 -3.10080 -0.00026 0.00000 -0.00098 -0.00098 -3.10178 D12 -1.19491 -0.00022 0.00000 0.00155 0.00154 -1.19337 D13 -0.95976 0.00007 0.00000 0.00085 0.00085 -0.95891 D14 1.15796 0.00006 0.00000 0.00153 0.00153 1.15949 D15 -3.10464 0.00001 0.00000 0.00080 0.00080 -3.10384 D16 1.15796 0.00006 0.00000 0.00153 0.00153 1.15949 D17 -3.00751 0.00005 0.00000 0.00222 0.00222 -3.00529 D18 -0.98692 -0.00001 0.00000 0.00149 0.00149 -0.98543 D19 -3.10464 0.00001 0.00000 0.00080 0.00080 -3.10384 D20 -0.98692 -0.00001 0.00000 0.00148 0.00149 -0.98543 D21 1.03367 -0.00006 0.00000 0.00075 0.00075 1.03443 D22 0.95899 -0.00012 0.00000 -0.00100 -0.00100 0.95799 D23 -1.15903 -0.00005 0.00000 -0.00135 -0.00134 -1.16038 D24 3.10435 -0.00009 0.00000 -0.00132 -0.00132 3.10303 D25 -1.15903 -0.00005 0.00000 -0.00135 -0.00134 -1.16038 D26 3.00613 0.00001 0.00000 -0.00169 -0.00169 3.00444 D27 0.98633 -0.00002 0.00000 -0.00167 -0.00167 0.98466 D28 3.10435 -0.00009 0.00000 -0.00132 -0.00132 3.10303 D29 0.98633 -0.00002 0.00000 -0.00167 -0.00167 0.98466 D30 -1.03347 -0.00005 0.00000 -0.00164 -0.00164 -1.03512 D31 -1.59393 -0.00008 0.00000 0.00192 0.00192 -1.59200 D32 2.87111 0.00016 0.00000 -0.00047 -0.00047 2.87064 D33 0.31317 -0.00015 0.00000 0.00261 0.00260 0.31577 D34 1.19360 0.00003 0.00000 0.00005 0.00005 1.19366 D35 -0.62454 0.00027 0.00000 -0.00233 -0.00233 -0.62688 D36 3.10070 -0.00004 0.00000 0.00074 0.00074 3.10143 D37 1.59259 -0.00010 0.00000 -0.00034 -0.00034 1.59225 D38 -2.87130 0.00012 0.00000 0.00230 0.00230 -2.86900 D39 -0.31331 -0.00014 0.00000 -0.00286 -0.00286 -0.31617 D40 -1.19491 -0.00022 0.00000 0.00155 0.00155 -1.19337 D41 0.62438 0.00000 0.00000 0.00418 0.00418 0.62857 D42 -3.10081 -0.00026 0.00000 -0.00097 -0.00097 -3.10178 Item Value Threshold Converged? Maximum Force 0.001215 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.009805 0.001800 NO RMS Displacement 0.003076 0.001200 NO Predicted change in Energy=-7.984123D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405110 -0.000124 -0.311319 2 1 0 1.772553 -0.000488 -1.322480 3 6 0 0.982097 -1.206518 0.233019 4 6 0 0.982160 1.206561 0.232492 5 1 0 0.855433 1.279710 1.296787 6 1 0 1.295103 2.125758 -0.231248 7 1 0 0.853721 -1.279197 1.297087 8 1 0 1.294627 -2.126004 -0.230378 9 6 0 -1.405098 0.000209 0.311311 10 1 0 -1.772541 -0.000077 1.322473 11 6 0 -0.982374 -1.206281 -0.233037 12 6 0 -0.981860 1.206798 -0.232490 13 1 0 -0.855117 1.279926 -1.296783 14 1 0 -1.294583 2.126065 0.231260 15 1 0 -0.854016 -1.278982 -1.297106 16 1 0 -1.295124 -2.125697 0.230353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075854 0.000000 3 C 1.389471 2.121062 0.000000 4 C 1.389498 2.121232 2.413079 0.000000 5 H 2.127469 3.056235 2.707208 1.074306 0.000000 6 H 2.130232 2.437143 3.378991 1.076063 1.801110 7 H 2.127681 3.056384 1.074246 2.707185 2.558907 8 H 2.130287 2.436989 1.076042 3.379034 3.758193 9 C 2.878357 3.573057 2.676008 2.675911 2.778180 10 H 3.573057 4.423060 3.198506 3.198813 2.923142 11 C 2.676009 3.198507 2.018999 3.146096 3.449355 12 C 2.675911 3.198814 3.146096 2.018312 2.391579 13 H 2.778182 2.923144 3.449356 2.391580 3.106861 14 H 3.478996 4.042729 4.036011 2.455412 2.544452 15 H 2.776851 2.921310 2.391201 3.448062 4.024599 16 H 3.478898 4.042084 2.455734 4.036083 4.166410 6 7 8 9 10 6 H 0.000000 7 H 3.758237 0.000000 8 H 4.251762 1.801286 0.000000 9 C 3.478996 2.776850 3.478897 0.000000 10 H 4.042729 2.921309 4.042083 1.075854 0.000000 11 C 4.036012 2.391201 2.455735 1.389471 2.121062 12 C 2.455413 3.448063 4.036083 1.389499 2.121233 13 H 2.544454 4.024600 4.166411 2.127469 3.056235 14 H 2.630664 4.164975 4.999722 2.130232 2.437143 15 H 4.164975 3.105834 2.544017 2.127681 3.056383 16 H 4.999722 2.544016 2.630415 2.130287 2.436989 11 12 13 14 15 11 C 0.000000 12 C 2.413079 0.000000 13 H 2.707208 1.074306 0.000000 14 H 3.378991 1.076063 1.801110 0.000000 15 H 1.074246 2.707185 2.558908 3.758237 0.000000 16 H 1.076042 3.379035 3.758193 4.251762 1.801286 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 1.412259 -0.000065 -0.277056 2 1 0 1.804180 -0.000390 -1.278984 3 6 0 0.976277 -1.206507 0.256843 4 6 0 0.976068 1.206572 0.256301 5 1 0 0.823490 1.279711 1.317198 6 1 0 1.300086 2.125804 -0.199700 7 1 0 0.822074 -1.279196 1.317476 8 1 0 1.300092 -2.125958 -0.198811 9 6 0 -1.412258 -0.000062 0.277056 10 1 0 -1.804180 -0.000387 1.278984 11 6 0 -0.976280 -1.206505 -0.256843 12 6 0 -0.976065 1.206575 -0.256301 13 1 0 -0.823489 1.279713 -1.317199 14 1 0 -1.300081 2.125807 0.199701 15 1 0 -0.822077 -1.279194 -1.317476 16 1 0 -1.300096 -2.125955 0.198811 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5889045 4.0376600 2.4722238 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 231.7765863178 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\js4211\Year 3\Labs\Physical\Cope\Chair\JS_chairbond_ts_OPT2freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000158 0.000002 Ang= -0.02 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) = -231.619321381 A.U. after 10 cycles NFock= 10 Conv=0.68D-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 -0.000047074 -0.000195160 -0.000086345 2 1 0.000005801 0.000009861 -0.000012745 3 6 0.000229945 0.000192158 0.000026593 4 6 0.000057847 0.000001590 0.000099829 5 1 -0.000079006 -0.000045124 -0.000018641 6 1 0.000021782 -0.000049542 -0.000014694 7 1 -0.000007149 0.000045614 0.000010120 8 1 0.000026249 0.000040576 -0.000002154 9 6 0.000046833 -0.000194791 0.000086289 10 1 -0.000005757 0.000009970 0.000012778 11 6 -0.000229600 0.000192154 -0.000026657 12 6 -0.000057941 0.000001144 -0.000099654 13 1 0.000079059 -0.000045118 0.000018704 14 1 -0.000021821 -0.000049540 0.000014649 15 1 0.000007136 0.000045550 -0.000010189 16 1 -0.000026306 0.000040659 0.000002117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229945 RMS 0.000083678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000248048 RMS 0.000053042 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 --- -0.05777 0.00835 0.01472 0.01857 0.02406 Eigenvalues --- 0.02488 0.03559 0.04536 0.06029 0.06142 Eigenvalues --- 0.06242 0.06364 0.07048 0.07139 0.07296 Eigenvalues --- 0.07722 0.07985 0.08012 0.08205 0.08552 Eigenvalues --- 0.09255 0.10290 0.11524 0.14746 0.15048 Eigenvalues --- 0.15127 0.16981 0.22075 0.36482 0.36484 Eigenvalues --- 0.36696 0.36699 0.36744 0.36746 0.36815 Eigenvalues --- 0.36821 0.36943 0.36957 0.43920 0.46607 Eigenvalues --- 0.49585 0.50561 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A19 R12 1 -0.60522 0.58365 -0.10926 -0.10926 0.10753 R3 D8 D39 D11 D42 1 0.10752 -0.10400 -0.10396 -0.10206 -0.10204 RFO step: Lambda0=2.225981098D-07 Lambda=-2.32007040D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00079104 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00001 0.00000 0.00004 0.00004 2.03311 R2 2.62572 -0.00025 0.00000 -0.00052 -0.00052 2.62520 R3 2.62577 -0.00005 0.00000 -0.00045 -0.00045 2.62532 R4 2.03003 0.00001 0.00000 -0.00001 -0.00001 2.03002 R5 2.03342 -0.00003 0.00000 -0.00012 -0.00012 2.03331 R6 3.81535 0.00019 0.00000 0.00316 0.00316 3.81851 R7 2.03014 -0.00001 0.00000 -0.00009 -0.00009 2.03005 R8 2.03346 -0.00003 0.00000 -0.00015 -0.00015 2.03332 R9 3.81406 0.00001 0.00000 0.00421 0.00421 3.81827 R10 2.03307 0.00001 0.00000 0.00004 0.00004 2.03311 R11 2.62572 -0.00025 0.00000 -0.00052 -0.00052 2.62520 R12 2.62577 -0.00005 0.00000 -0.00045 -0.00045 2.62532 R13 2.03003 0.00001 0.00000 -0.00001 -0.00001 2.03002 R14 2.03343 -0.00003 0.00000 -0.00012 -0.00012 2.03331 R15 2.03014 -0.00001 0.00000 -0.00009 -0.00009 2.03005 R16 2.03346 -0.00003 0.00000 -0.00015 -0.00015 2.03332 A1 2.06223 0.00006 0.00000 0.00053 0.00053 2.06275 A2 2.06246 0.00002 0.00000 0.00033 0.00033 2.06279 A3 2.10367 -0.00007 0.00000 -0.00042 -0.00042 2.10325 A4 2.07507 0.00002 0.00000 -0.00010 -0.00010 2.07497 A5 2.07691 -0.00006 0.00000 0.00019 0.00019 2.07710 A6 1.77796 0.00002 0.00000 -0.00030 -0.00030 1.77766 A7 1.98610 0.00002 0.00000 0.00042 0.00042 1.98652 A8 1.68341 -0.00003 0.00000 -0.00044 -0.00044 1.68298 A9 1.75513 0.00004 0.00000 -0.00018 -0.00018 1.75495 A10 2.07460 0.00003 0.00000 0.00026 0.00026 2.07487 A11 2.07675 -0.00005 0.00000 0.00026 0.00026 2.07701 A12 1.77842 0.00002 0.00000 -0.00066 -0.00066 1.77776 A13 1.98568 0.00003 0.00000 0.00077 0.00077 1.98645 A14 1.68448 -0.00005 0.00000 -0.00128 -0.00128 1.68320 A15 1.75546 0.00001 0.00000 -0.00035 -0.00035 1.75511 A16 2.06222 0.00006 0.00000 0.00053 0.00053 2.06275 A17 2.06246 0.00002 0.00000 0.00033 0.00033 2.06279 A18 2.10367 -0.00007 0.00000 -0.00042 -0.00042 2.10325 A19 1.77796 0.00002 0.00000 -0.00030 -0.00030 1.77766 A20 1.68341 -0.00003 0.00000 -0.00044 -0.00044 1.68298 A21 1.75513 0.00004 0.00000 -0.00018 -0.00018 1.75495 A22 2.07507 0.00002 0.00000 -0.00010 -0.00010 2.07497 A23 2.07691 -0.00006 0.00000 0.00019 0.00019 2.07710 A24 1.98610 0.00002 0.00000 0.00042 0.00042 1.98652 A25 1.77842 0.00002 0.00000 -0.00066 -0.00066 1.77776 A26 1.68448 -0.00005 0.00000 -0.00128 -0.00128 1.68320 A27 1.75546 0.00001 0.00000 -0.00035 -0.00035 1.75511 A28 2.07460 0.00003 0.00000 0.00026 0.00026 2.07487 A29 2.07675 -0.00005 0.00000 0.00026 0.00026 2.07701 A30 1.98568 0.00003 0.00000 0.00077 0.00077 1.98645 D1 2.87064 -0.00001 0.00000 0.00035 0.00035 2.87099 D2 0.31577 0.00000 0.00000 -0.00073 -0.00073 0.31505 D3 -1.59200 -0.00003 0.00000 -0.00039 -0.00039 -1.59240 D4 -0.62688 -0.00001 0.00000 0.00178 0.00178 -0.62510 D5 3.10143 0.00001 0.00000 0.00071 0.00071 3.10214 D6 1.19366 -0.00002 0.00000 0.00104 0.00104 1.19470 D7 -2.86900 -0.00004 0.00000 -0.00161 -0.00161 -2.87062 D8 -0.31617 -0.00001 0.00000 0.00099 0.00099 -0.31517 D9 1.59225 0.00000 0.00000 0.00024 0.00024 1.59249 D10 0.62857 -0.00005 0.00000 -0.00309 -0.00309 0.62548 D11 -3.10178 -0.00002 0.00000 -0.00048 -0.00048 -3.10226 D12 -1.19337 -0.00002 0.00000 -0.00124 -0.00124 -1.19460 D13 -0.95891 -0.00007 0.00000 -0.00054 -0.00054 -0.95946 D14 1.15949 -0.00005 0.00000 -0.00086 -0.00086 1.15863 D15 -3.10384 -0.00003 0.00000 -0.00058 -0.00058 -3.10441 D16 1.15949 -0.00005 0.00000 -0.00086 -0.00086 1.15863 D17 -3.00529 -0.00004 0.00000 -0.00118 -0.00118 -3.00647 D18 -0.98543 -0.00001 0.00000 -0.00090 -0.00090 -0.98633 D19 -3.10384 -0.00003 0.00000 -0.00058 -0.00058 -3.10441 D20 -0.98543 -0.00001 0.00000 -0.00090 -0.00090 -0.98633 D21 1.03443 0.00002 0.00000 -0.00061 -0.00061 1.03381 D22 0.95799 0.00006 0.00000 0.00117 0.00117 0.95916 D23 -1.16038 0.00004 0.00000 0.00147 0.00147 -1.15891 D24 3.10303 0.00002 0.00000 0.00108 0.00108 3.10411 D25 -1.16038 0.00004 0.00000 0.00147 0.00147 -1.15891 D26 3.00444 0.00002 0.00000 0.00177 0.00177 3.00621 D27 0.98466 0.00000 0.00000 0.00138 0.00138 0.98604 D28 3.10303 0.00002 0.00000 0.00108 0.00108 3.10411 D29 0.98466 0.00000 0.00000 0.00138 0.00138 0.98604 D30 -1.03512 -0.00003 0.00000 0.00099 0.00099 -1.03413 D31 -1.59200 -0.00003 0.00000 -0.00039 -0.00039 -1.59240 D32 2.87064 -0.00001 0.00000 0.00035 0.00035 2.87100 D33 0.31577 0.00000 0.00000 -0.00072 -0.00072 0.31505 D34 1.19366 -0.00002 0.00000 0.00104 0.00104 1.19470 D35 -0.62688 -0.00001 0.00000 0.00178 0.00178 -0.62510 D36 3.10143 0.00001 0.00000 0.00071 0.00071 3.10214 D37 1.59225 0.00000 0.00000 0.00024 0.00024 1.59248 D38 -2.86900 -0.00004 0.00000 -0.00162 -0.00162 -2.87062 D39 -0.31617 -0.00001 0.00000 0.00099 0.00099 -0.31517 D40 -1.19337 -0.00002 0.00000 -0.00124 -0.00124 -1.19460 D41 0.62857 -0.00005 0.00000 -0.00309 -0.00309 0.62548 D42 -3.10178 -0.00002 0.00000 -0.00048 -0.00048 -3.10226 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.002490 0.001800 NO RMS Displacement 0.000791 0.001200 YES Predicted change in Energy=-1.048414D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405454 -0.000102 -0.311821 2 1 0 1.772950 -0.000227 -1.322983 3 6 0 0.982969 -1.206165 0.232965 4 6 0 0.983224 1.206177 0.232837 5 1 0 0.855028 1.278393 1.296969 6 1 0 1.295729 2.125626 -0.230520 7 1 0 0.854384 -1.278218 1.297045 8 1 0 1.295121 -2.125788 -0.230269 9 6 0 -1.405443 0.000231 0.311813 10 1 0 -1.772938 0.000185 1.322976 11 6 0 -0.983246 -1.205928 -0.232983 12 6 0 -0.982924 1.206414 -0.232834 13 1 0 -0.854712 1.278608 -1.296965 14 1 0 -1.295210 2.125933 0.230531 15 1 0 -0.854678 -1.278002 -1.297063 16 1 0 -1.295618 -2.125481 0.230243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075873 0.000000 3 C 1.389198 2.121163 0.000000 4 C 1.389259 2.121239 2.412342 0.000000 5 H 2.127374 3.056403 2.705827 1.074256 0.000000 6 H 2.130110 2.437307 3.378382 1.075986 1.801456 7 H 2.127371 3.056399 1.074240 2.705801 2.556611 8 H 2.130109 2.437285 1.075980 3.378423 3.756938 9 C 2.879246 3.574177 2.676960 2.676989 2.777401 10 H 3.574176 4.424299 3.199754 3.199882 2.922446 11 C 2.676960 3.199755 2.020670 3.146782 3.448456 12 C 2.676989 3.199883 3.146782 2.020541 2.392393 13 H 2.777401 2.922448 3.448456 2.392393 3.106719 14 H 3.479620 4.043213 4.036456 2.457075 2.545415 15 H 2.777036 2.921953 2.392299 3.448133 4.023338 16 H 3.479491 4.042935 2.457052 4.036467 4.165277 6 7 8 9 10 6 H 0.000000 7 H 3.756912 0.000000 8 H 4.251414 1.801475 0.000000 9 C 3.479620 2.777036 3.479491 0.000000 10 H 4.043212 2.921952 4.042935 1.075873 0.000000 11 C 4.036456 2.392299 2.457053 1.389198 2.121163 12 C 2.457075 3.448133 4.036467 1.389259 2.121239 13 H 2.545415 4.023338 4.165277 2.127374 3.056403 14 H 2.631641 4.164907 4.999929 2.130110 2.437307 15 H 4.164907 3.106491 2.545276 2.127371 3.056399 16 H 4.999929 2.545276 2.631350 2.130109 2.437285 11 12 13 14 15 11 C 0.000000 12 C 2.412342 0.000000 13 H 2.705826 1.074256 0.000000 14 H 3.378382 1.075986 1.801456 0.000000 15 H 1.074240 2.705800 2.556610 3.756912 0.000000 16 H 1.075980 3.378423 3.756938 4.251414 1.801475 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 1.412614 -0.000040 -0.277556 2 1 0 1.804584 -0.000125 -1.279486 3 6 0 0.977153 -1.206150 0.256806 4 6 0 0.977123 1.206191 0.256666 5 1 0 0.823086 1.278396 1.317366 6 1 0 1.300691 2.125675 -0.198963 7 1 0 0.822745 -1.278214 1.317446 8 1 0 1.300585 -2.125739 -0.198695 9 6 0 -1.412614 -0.000040 0.277556 10 1 0 -1.804583 -0.000125 1.279486 11 6 0 -0.977153 -1.206150 -0.256806 12 6 0 -0.977123 1.206191 -0.256667 13 1 0 -0.823086 1.278396 -1.317367 14 1 0 -1.300691 2.125675 0.198963 15 1 0 -0.822745 -1.278214 -1.317446 16 1 0 -1.300585 -2.125739 0.198695 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907456 4.0332304 2.4714186 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 231.7552280461 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\js4211\Year 3\Labs\Physical\Cope\Chair\JS_chairbond_ts_OPT2freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000053 -0.000001 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) = -231.619322414 A.U. after 9 cycles NFock= 9 Conv=0.86D-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 -0.000012232 -0.000014957 -0.000044612 2 1 -0.000014445 0.000002954 0.000010487 3 6 -0.000001319 -0.000030649 0.000018747 4 6 -0.000048101 0.000042669 0.000016933 5 1 -0.000009285 -0.000014171 -0.000010216 6 1 0.000015762 0.000005338 0.000005151 7 1 0.000002058 0.000014204 -0.000001967 8 1 0.000021698 -0.000005383 0.000004748 9 6 0.000012233 -0.000014968 0.000044604 10 1 0.000014428 0.000002948 -0.000010494 11 6 0.000001353 -0.000030652 -0.000018735 12 6 0.000048085 0.000042668 -0.000016952 13 1 0.000009313 -0.000014157 0.000010231 14 1 -0.000015763 0.000005340 -0.000005150 15 1 -0.000002068 0.000014201 0.000001974 16 1 -0.000021718 -0.000005386 -0.000004747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048101 RMS 0.000020240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050596 RMS 0.000011094 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 --- -0.05336 0.00805 0.01288 0.01979 0.02405 Eigenvalues --- 0.02477 0.03561 0.04537 0.06028 0.06049 Eigenvalues --- 0.06203 0.06242 0.07052 0.07152 0.07343 Eigenvalues --- 0.07732 0.07984 0.08012 0.08160 0.08576 Eigenvalues --- 0.09250 0.10347 0.11520 0.14752 0.15106 Eigenvalues --- 0.15286 0.16975 0.22075 0.36482 0.36488 Eigenvalues --- 0.36696 0.36696 0.36744 0.36747 0.36817 Eigenvalues --- 0.36821 0.36943 0.36958 0.43923 0.46369 Eigenvalues --- 0.49585 0.50638 Eigenvectors required to have negative eigenvalues: R6 R9 A6 A19 D11 1 -0.61231 0.56056 0.11111 0.11111 0.10379 D42 R12 R3 D8 D39 1 0.10376 -0.10334 -0.10332 0.10037 0.10033 RFO step: Lambda0=2.407783921D-08 Lambda=-1.30644827D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022530 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03311 -0.00001 0.00000 -0.00005 -0.00005 2.03306 R2 2.62520 0.00002 0.00000 0.00011 0.00011 2.62532 R3 2.62532 0.00003 0.00000 0.00000 0.00000 2.62532 R4 2.03002 0.00000 0.00000 0.00000 0.00000 2.03001 R5 2.03331 0.00001 0.00000 0.00003 0.00003 2.03333 R6 3.81851 0.00001 0.00000 -0.00049 -0.00049 3.81802 R7 2.03005 -0.00001 0.00000 -0.00004 -0.00004 2.03001 R8 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R9 3.81827 -0.00005 0.00000 -0.00005 -0.00005 3.81822 R10 2.03311 -0.00001 0.00000 -0.00005 -0.00005 2.03306 R11 2.62520 0.00002 0.00000 0.00011 0.00011 2.62532 R12 2.62532 0.00003 0.00000 0.00000 0.00000 2.62532 R13 2.03002 0.00000 0.00000 0.00000 0.00000 2.03001 R14 2.03331 0.00001 0.00000 0.00003 0.00003 2.03333 R15 2.03005 -0.00001 0.00000 -0.00004 -0.00004 2.03001 R16 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 A1 2.06275 0.00000 0.00000 0.00008 0.00008 2.06283 A2 2.06279 -0.00001 0.00000 0.00002 0.00002 2.06281 A3 2.10325 0.00001 0.00000 -0.00006 -0.00006 2.10319 A4 2.07497 -0.00001 0.00000 -0.00021 -0.00021 2.07476 A5 2.07710 0.00000 0.00000 0.00000 0.00000 2.07710 A6 1.77766 -0.00001 0.00000 -0.00003 -0.00003 1.77763 A7 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A8 1.68298 0.00001 0.00000 0.00017 0.00017 1.68315 A9 1.75495 0.00002 0.00000 0.00026 0.00026 1.75521 A10 2.07487 -0.00001 0.00000 -0.00009 -0.00009 2.07477 A11 2.07701 0.00000 0.00000 0.00010 0.00010 2.07711 A12 1.77776 0.00000 0.00000 -0.00018 -0.00018 1.77758 A13 1.98645 0.00000 0.00000 0.00008 0.00008 1.98653 A14 1.68320 0.00000 0.00000 -0.00010 -0.00010 1.68310 A15 1.75511 0.00001 0.00000 0.00013 0.00013 1.75524 A16 2.06275 0.00000 0.00000 0.00008 0.00008 2.06283 A17 2.06279 -0.00001 0.00000 0.00002 0.00002 2.06281 A18 2.10325 0.00001 0.00000 -0.00006 -0.00006 2.10319 A19 1.77766 -0.00001 0.00000 -0.00003 -0.00003 1.77763 A20 1.68298 0.00001 0.00000 0.00017 0.00017 1.68315 A21 1.75495 0.00002 0.00000 0.00026 0.00026 1.75521 A22 2.07497 -0.00001 0.00000 -0.00021 -0.00021 2.07476 A23 2.07710 0.00000 0.00000 0.00000 0.00000 2.07710 A24 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A25 1.77776 0.00000 0.00000 -0.00018 -0.00018 1.77758 A26 1.68320 0.00000 0.00000 -0.00010 -0.00010 1.68310 A27 1.75511 0.00001 0.00000 0.00013 0.00013 1.75524 A28 2.07487 -0.00001 0.00000 -0.00009 -0.00009 2.07477 A29 2.07701 0.00000 0.00000 0.00010 0.00010 2.07711 A30 1.98645 0.00000 0.00000 0.00008 0.00008 1.98653 D1 2.87099 0.00000 0.00000 -0.00006 -0.00006 2.87094 D2 0.31505 0.00001 0.00000 0.00035 0.00035 0.31539 D3 -1.59240 0.00000 0.00000 0.00005 0.00005 -1.59234 D4 -0.62510 0.00001 0.00000 0.00007 0.00007 -0.62503 D5 3.10214 0.00002 0.00000 0.00047 0.00047 3.10262 D6 1.19470 0.00001 0.00000 0.00018 0.00018 1.19488 D7 -2.87062 0.00000 0.00000 -0.00040 -0.00040 -2.87102 D8 -0.31517 -0.00001 0.00000 -0.00022 -0.00022 -0.31539 D9 1.59249 0.00000 0.00000 -0.00014 -0.00014 1.59235 D10 0.62548 -0.00002 0.00000 -0.00054 -0.00054 0.62494 D11 -3.10226 -0.00002 0.00000 -0.00036 -0.00036 -3.10262 D12 -1.19460 -0.00001 0.00000 -0.00028 -0.00028 -1.19488 D13 -0.95946 0.00001 0.00000 0.00002 0.00002 -0.95944 D14 1.15863 0.00000 0.00000 -0.00015 -0.00015 1.15847 D15 -3.10441 0.00000 0.00000 -0.00007 -0.00007 -3.10448 D16 1.15863 0.00000 0.00000 -0.00015 -0.00015 1.15847 D17 -3.00647 -0.00001 0.00000 -0.00032 -0.00032 -3.00680 D18 -0.98633 0.00000 0.00000 -0.00024 -0.00024 -0.98657 D19 -3.10441 0.00000 0.00000 -0.00007 -0.00007 -3.10448 D20 -0.98633 0.00000 0.00000 -0.00024 -0.00024 -0.98657 D21 1.03381 0.00000 0.00000 -0.00015 -0.00015 1.03366 D22 0.95916 0.00000 0.00000 0.00032 0.00032 0.95948 D23 -1.15891 0.00000 0.00000 0.00049 0.00049 -1.15841 D24 3.10411 0.00000 0.00000 0.00041 0.00041 3.10452 D25 -1.15891 0.00000 0.00000 0.00049 0.00049 -1.15841 D26 3.00621 0.00001 0.00000 0.00067 0.00067 3.00688 D27 0.98604 0.00000 0.00000 0.00059 0.00059 0.98663 D28 3.10411 0.00000 0.00000 0.00041 0.00041 3.10452 D29 0.98604 0.00000 0.00000 0.00059 0.00059 0.98663 D30 -1.03413 0.00000 0.00000 0.00051 0.00051 -1.03362 D31 -1.59240 0.00000 0.00000 0.00005 0.00005 -1.59234 D32 2.87100 0.00000 0.00000 -0.00006 -0.00006 2.87094 D33 0.31505 0.00001 0.00000 0.00035 0.00035 0.31539 D34 1.19470 0.00001 0.00000 0.00018 0.00018 1.19488 D35 -0.62510 0.00001 0.00000 0.00007 0.00007 -0.62503 D36 3.10214 0.00002 0.00000 0.00047 0.00047 3.10262 D37 1.59248 0.00000 0.00000 -0.00014 -0.00014 1.59235 D38 -2.87062 0.00000 0.00000 -0.00040 -0.00040 -2.87102 D39 -0.31517 -0.00001 0.00000 -0.00022 -0.00022 -0.31539 D40 -1.19460 -0.00001 0.00000 -0.00028 -0.00028 -1.19488 D41 0.62548 -0.00002 0.00000 -0.00054 -0.00054 0.62494 D42 -3.10226 -0.00002 0.00000 -0.00036 -0.00036 -3.10262 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000741 0.001800 YES RMS Displacement 0.000225 0.001200 YES Predicted change in Energy=-5.327971D-08 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(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,7) 1.0742 -DE/DX = 0.0 ! ! R5 R(3,8) 1.076 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0207 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0743 -DE/DX = 0.0 ! ! R8 R(4,6) 1.076 -DE/DX = 0.0 ! ! R9 R(4,12) 2.0205 -DE/DX = -0.0001 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R13 R(11,15) 1.0742 -DE/DX = 0.0 ! ! R14 R(11,16) 1.076 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0743 -DE/DX = 0.0 ! ! R16 R(12,14) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1871 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.1891 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.5074 -DE/DX = 0.0 ! ! A4 A(1,3,7) 118.887 -DE/DX = 0.0 ! ! A5 A(1,3,8) 119.0093 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8527 -DE/DX = 0.0 ! ! A7 A(7,3,8) 113.8191 -DE/DX = 0.0 ! ! A8 A(7,3,11) 96.4274 -DE/DX = 0.0 ! ! A9 A(8,3,11) 100.5514 -DE/DX = 0.0 ! ! A10 A(1,4,5) 118.881 -DE/DX = 0.0 ! ! A11 A(1,4,6) 119.0038 -DE/DX = 0.0 ! ! A12 A(1,4,12) 101.8582 -DE/DX = 0.0 ! ! A13 A(5,4,6) 113.8154 -DE/DX = 0.0 ! ! A14 A(5,4,12) 96.4402 -DE/DX = 0.0 ! ! A15 A(6,4,12) 100.5603 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1871 -DE/DX = 0.0 ! ! A17 A(10,9,12) 118.1891 -DE/DX = 0.0 ! ! A18 A(11,9,12) 120.5074 -DE/DX = 0.0 ! ! A19 A(3,11,9) 101.8527 -DE/DX = 0.0 ! ! A20 A(3,11,15) 96.4274 -DE/DX = 0.0 ! ! A21 A(3,11,16) 100.5514 -DE/DX = 0.0 ! ! A22 A(9,11,15) 118.887 -DE/DX = 0.0 ! ! A23 A(9,11,16) 119.0093 -DE/DX = 0.0 ! ! A24 A(15,11,16) 113.8191 -DE/DX = 0.0 ! ! A25 A(4,12,9) 101.8582 -DE/DX = 0.0 ! ! A26 A(4,12,13) 96.4403 -DE/DX = 0.0 ! ! A27 A(4,12,14) 100.5603 -DE/DX = 0.0 ! ! A28 A(9,12,13) 118.881 -DE/DX = 0.0 ! ! A29 A(9,12,14) 119.0038 -DE/DX = 0.0 ! ! A30 A(13,12,14) 113.8154 -DE/DX = 0.0 ! ! D1 D(2,1,3,7) 164.4959 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 18.0509 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -91.2377 -DE/DX = 0.0 ! ! D4 D(4,1,3,7) -35.8154 -DE/DX = 0.0 ! ! D5 D(4,1,3,8) 177.7396 -DE/DX = 0.0 ! ! D6 D(4,1,3,11) 68.451 -DE/DX = 0.0 ! ! D7 D(2,1,4,5) -164.4743 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -18.0581 -DE/DX = 0.0 ! ! D9 D(2,1,4,12) 91.2427 -DE/DX = 0.0 ! ! D10 D(3,1,4,5) 35.8374 -DE/DX = 0.0 ! ! D11 D(3,1,4,6) -177.7464 -DE/DX = 0.0 ! ! D12 D(3,1,4,12) -68.4456 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) -54.9728 -DE/DX = 0.0 ! ! D14 D(1,3,11,15) 66.3845 -DE/DX = 0.0 ! ! D15 D(1,3,11,16) -177.8698 -DE/DX = 0.0 ! ! D16 D(7,3,11,9) 66.3845 -DE/DX = 0.0 ! ! D17 D(7,3,11,15) -172.2583 -DE/DX = 0.0 ! ! D18 D(7,3,11,16) -56.5126 -DE/DX = 0.0 ! ! D19 D(8,3,11,9) -177.8698 -DE/DX = 0.0 ! ! D20 D(8,3,11,15) -56.5126 -DE/DX = 0.0 ! ! D21 D(8,3,11,16) 59.2331 -DE/DX = 0.0 ! ! D22 D(1,4,12,9) 54.9559 -DE/DX = 0.0 ! ! D23 D(1,4,12,13) -66.4005 -DE/DX = 0.0 ! ! D24 D(1,4,12,14) 177.8523 -DE/DX = 0.0 ! ! D25 D(5,4,12,9) -66.4005 -DE/DX = 0.0 ! ! D26 D(5,4,12,13) 172.243 -DE/DX = 0.0 ! ! D27 D(5,4,12,14) 56.4958 -DE/DX = 0.0 ! ! D28 D(6,4,12,9) 177.8523 -DE/DX = 0.0 ! ! D29 D(6,4,12,13) 56.4958 -DE/DX = 0.0 ! ! D30 D(6,4,12,14) -59.2514 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) -91.2377 -DE/DX = 0.0 ! ! D32 D(10,9,11,15) 164.4959 -DE/DX = 0.0 ! ! D33 D(10,9,11,16) 18.0509 -DE/DX = 0.0 ! ! D34 D(12,9,11,3) 68.451 -DE/DX = 0.0 ! ! D35 D(12,9,11,15) -35.8154 -DE/DX = 0.0 ! ! D36 D(12,9,11,16) 177.7396 -DE/DX = 0.0 ! ! D37 D(10,9,12,4) 91.2426 -DE/DX = 0.0 ! ! D38 D(10,9,12,13) -164.4743 -DE/DX = 0.0 ! ! D39 D(10,9,12,14) -18.0581 -DE/DX = 0.0 ! ! D40 D(11,9,12,4) -68.4457 -DE/DX = 0.0 ! ! D41 D(11,9,12,13) 35.8374 -DE/DX = 0.0 ! ! D42 D(11,9,12,14) -177.7464 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405454 -0.000102 -0.311821 2 1 0 1.772950 -0.000227 -1.322983 3 6 0 0.982969 -1.206165 0.232965 4 6 0 0.983224 1.206177 0.232837 5 1 0 0.855028 1.278393 1.296969 6 1 0 1.295729 2.125626 -0.230520 7 1 0 0.854384 -1.278218 1.297045 8 1 0 1.295121 -2.125788 -0.230269 9 6 0 -1.405443 0.000231 0.311813 10 1 0 -1.772938 0.000185 1.322976 11 6 0 -0.983246 -1.205928 -0.232983 12 6 0 -0.982924 1.206414 -0.232834 13 1 0 -0.854712 1.278608 -1.296965 14 1 0 -1.295210 2.125933 0.230531 15 1 0 -0.854678 -1.278002 -1.297063 16 1 0 -1.295618 -2.125481 0.230243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075873 0.000000 3 C 1.389198 2.121163 0.000000 4 C 1.389259 2.121239 2.412342 0.000000 5 H 2.127374 3.056403 2.705827 1.074256 0.000000 6 H 2.130110 2.437307 3.378382 1.075986 1.801456 7 H 2.127371 3.056399 1.074240 2.705801 2.556611 8 H 2.130109 2.437285 1.075980 3.378423 3.756938 9 C 2.879246 3.574177 2.676960 2.676989 2.777401 10 H 3.574176 4.424299 3.199754 3.199882 2.922446 11 C 2.676960 3.199755 2.020670 3.146782 3.448456 12 C 2.676989 3.199883 3.146782 2.020541 2.392393 13 H 2.777401 2.922448 3.448456 2.392393 3.106719 14 H 3.479620 4.043213 4.036456 2.457075 2.545415 15 H 2.777036 2.921953 2.392299 3.448133 4.023338 16 H 3.479491 4.042935 2.457052 4.036467 4.165277 6 7 8 9 10 6 H 0.000000 7 H 3.756912 0.000000 8 H 4.251414 1.801475 0.000000 9 C 3.479620 2.777036 3.479491 0.000000 10 H 4.043212 2.921952 4.042935 1.075873 0.000000 11 C 4.036456 2.392299 2.457053 1.389198 2.121163 12 C 2.457075 3.448133 4.036467 1.389259 2.121239 13 H 2.545415 4.023338 4.165277 2.127374 3.056403 14 H 2.631641 4.164907 4.999929 2.130110 2.437307 15 H 4.164907 3.106491 2.545276 2.127371 3.056399 16 H 4.999929 2.545276 2.631350 2.130109 2.437285 11 12 13 14 15 11 C 0.000000 12 C 2.412342 0.000000 13 H 2.705826 1.074256 0.000000 14 H 3.378382 1.075986 1.801456 0.000000 15 H 1.074240 2.705800 2.556610 3.756912 0.000000 16 H 1.075980 3.378423 3.756938 4.251414 1.801475 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 1.412614 -0.000040 -0.277556 2 1 0 1.804584 -0.000125 -1.279486 3 6 0 0.977153 -1.206150 0.256806 4 6 0 0.977123 1.206191 0.256666 5 1 0 0.823086 1.278396 1.317366 6 1 0 1.300691 2.125675 -0.198963 7 1 0 0.822745 -1.278214 1.317446 8 1 0 1.300585 -2.125739 -0.198695 9 6 0 -1.412614 -0.000040 0.277556 10 1 0 -1.804583 -0.000125 1.279486 11 6 0 -0.977153 -1.206150 -0.256806 12 6 0 -0.977123 1.206191 -0.256667 13 1 0 -0.823086 1.278396 -1.317367 14 1 0 -1.300691 2.125675 0.198963 15 1 0 -0.822745 -1.278214 -1.317446 16 1 0 -1.300585 -2.125739 0.198695 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907456 4.0332304 2.4714186 ********************************************************************** 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 -- -11.17062 -11.16999 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03227 -0.95522 -0.87204 Alpha occ. eigenvalues -- -0.76461 -0.74763 -0.65470 -0.63083 -0.60684 Alpha occ. eigenvalues -- -0.57226 -0.52886 -0.50793 -0.50754 -0.50300 Alpha occ. eigenvalues -- -0.47897 -0.33707 -0.28109 Alpha virt. eigenvalues -- 0.14417 0.20672 0.27999 0.28796 0.30969 Alpha virt. eigenvalues -- 0.32788 0.33097 0.34110 0.37755 0.38025 Alpha virt. eigenvalues -- 0.38458 0.38821 0.41871 0.53031 0.53984 Alpha virt. eigenvalues -- 0.57310 0.57360 0.88001 0.88839 0.89372 Alpha virt. eigenvalues -- 0.93600 0.97945 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07493 1.09165 1.12134 1.14690 1.20029 Alpha virt. eigenvalues -- 1.26118 1.28955 1.29578 1.31543 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38371 1.40627 1.41960 1.43378 Alpha virt. eigenvalues -- 1.45972 1.48838 1.61272 1.62738 1.67685 Alpha virt. eigenvalues -- 1.77725 1.95832 2.00046 2.28257 2.30788 Alpha virt. eigenvalues -- 2.75396 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303651 0.407697 0.438510 0.438391 -0.049718 -0.044492 2 H 0.407697 0.468734 -0.042387 -0.042377 0.002274 -0.002380 3 C 0.438510 -0.042387 5.373098 -0.112843 0.000556 0.003387 4 C 0.438391 -0.042377 -0.112843 5.373022 0.397075 0.387638 5 H -0.049718 0.002274 0.000556 0.397075 0.474390 -0.024081 6 H -0.044492 -0.002380 0.003387 0.387638 -0.024081 0.471801 7 H -0.049714 0.002274 0.397084 0.000557 0.001853 -0.000042 8 H -0.044491 -0.002379 0.387641 0.003386 -0.000042 -0.000062 9 C -0.052624 0.000009 -0.055771 -0.055772 -0.006379 0.001084 10 H 0.000009 0.000004 0.000216 0.000218 0.000397 -0.000016 11 C -0.055771 0.000216 0.093247 -0.018464 0.000460 0.000187 12 C -0.055772 0.000218 -0.018464 0.093444 -0.020993 -0.010559 13 H -0.006379 0.000397 0.000460 -0.020992 0.000958 -0.000563 14 H 0.001084 -0.000016 0.000187 -0.010559 -0.000563 -0.000291 15 H -0.006386 0.000397 -0.020993 0.000461 -0.000005 -0.000011 16 H 0.001084 -0.000016 -0.010552 0.000187 -0.000011 0.000000 7 8 9 10 11 12 1 C -0.049714 -0.044491 -0.052624 0.000009 -0.055771 -0.055772 2 H 0.002274 -0.002379 0.000009 0.000004 0.000216 0.000218 3 C 0.397084 0.387641 -0.055771 0.000216 0.093247 -0.018464 4 C 0.000557 0.003386 -0.055772 0.000218 -0.018464 0.093444 5 H 0.001853 -0.000042 -0.006379 0.000397 0.000460 -0.020993 6 H -0.000042 -0.000062 0.001084 -0.000016 0.000187 -0.010559 7 H 0.474362 -0.024078 -0.006386 0.000397 -0.020993 0.000461 8 H -0.024078 0.471776 0.001084 -0.000016 -0.010552 0.000187 9 C -0.006386 0.001084 5.303652 0.407697 0.438510 0.438391 10 H 0.000397 -0.000016 0.407697 0.468734 -0.042387 -0.042377 11 C -0.020993 -0.010552 0.438510 -0.042387 5.373098 -0.112843 12 C 0.000461 0.000187 0.438391 -0.042377 -0.112843 5.373022 13 H -0.000005 -0.000011 -0.049718 0.002274 0.000556 0.397075 14 H -0.000011 0.000000 -0.044492 -0.002380 0.003387 0.387638 15 H 0.000958 -0.000563 -0.049714 0.002274 0.397084 0.000557 16 H -0.000563 -0.000292 -0.044491 -0.002379 0.387641 0.003386 13 14 15 16 1 C -0.006379 0.001084 -0.006386 0.001084 2 H 0.000397 -0.000016 0.000397 -0.000016 3 C 0.000460 0.000187 -0.020993 -0.010552 4 C -0.020992 -0.010559 0.000461 0.000187 5 H 0.000958 -0.000563 -0.000005 -0.000011 6 H -0.000563 -0.000291 -0.000011 0.000000 7 H -0.000005 -0.000011 0.000958 -0.000563 8 H -0.000011 0.000000 -0.000563 -0.000292 9 C -0.049718 -0.044492 -0.049714 -0.044491 10 H 0.002274 -0.002380 0.002274 -0.002379 11 C 0.000556 0.003387 0.397084 0.387641 12 C 0.397075 0.387638 0.000557 0.003386 13 H 0.474390 -0.024081 0.001853 -0.000042 14 H -0.024081 0.471801 -0.000042 -0.000062 15 H 0.001853 -0.000042 0.474362 -0.024078 16 H -0.000042 -0.000062 -0.024078 0.471776 Mulliken charges: 1 1 C -0.225080 2 H 0.207335 3 C -0.433375 4 C -0.433370 5 H 0.223829 6 H 0.218401 7 H 0.223846 8 H 0.218413 9 C -0.225080 10 H 0.207335 11 C -0.433375 12 C -0.433370 13 H 0.223829 14 H 0.218401 15 H 0.223846 16 H 0.218413 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017744 3 C 0.008884 4 C 0.008861 9 C -0.017744 11 C 0.008884 12 C 0.008861 Electronic spatial extent (au): = 569.9199 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3752 YY= -35.6417 ZZ= -36.8762 XY= 0.0000 XZ= -2.0261 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4108 YY= 3.3227 ZZ= 2.0882 XY= 0.0000 XZ= -2.0261 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0036 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0017 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6960 YYYY= -308.2332 ZZZZ= -86.4893 XXXY= 0.0000 XXXZ= -13.2439 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6536 ZZZY= 0.0000 XXYY= -111.5031 XXZZ= -73.4679 YYZZ= -68.8182 XXYZ= 0.0000 YYXZ= -4.0265 ZZXY= 0.0000 N-N= 2.317552280461D+02 E-N=-1.001851295005D+03 KE= 2.312267950155D+02 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RHF|3-21G|C6H10|JS4211|02-Dec-2013| 0||# opt=(ts,modredundant) freq rhf/3-21g geom=connectivity||JS_CHAIR_ ts_bond_opt2freq||0,1|C,1.4054540199,-0.0001022764,-0.3118205916|H,1.7 729497707,-0.0002269718,-1.3229833723|C,0.9829687245,-1.2061646481,0.2 329649687|C,0.9832236297,1.2061771972,0.23283687|H,0.855027816,1.27839 27132,1.2969685248|H,1.2957294859,2.1256255683,-0.2305203349|H,0.85438 35061,-1.2782178771,1.2970447324|H,1.2951213679,-2.125788198,-0.230268 5654|C,-1.4054425999,0.0002309733,0.3118133508|H,-1.7729376456,0.00018 53391,1.3229763958|C,-0.9832458356,-1.2059275558,-0.2329829784|C,-0.98 29240321,1.2064141263,-0.2328339208|H,-0.8547115662,1.2786078933,-1.29 69650644|H,-1.2952099035,2.1259332607,0.2305311729|H,-0.8546779221,-1. 278002043,-1.2970634021|H,-1.2956179855,-2.1254805913,0.2302425144||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-231.6193224|RMSD=8.583e-009|RMSF= 2.024e-005|Dipole=0.,-0.0001352,0.|Quadrupole=-4.0927433,2.4703285,1.6 224148,0.0007902,-1.3690436,0.0001674|PG=C01 [X(C6H10)]||@ STEINBACH'S GUIDELINES FOR SYSTEMS PROGRAMMING: NEVER TEST FOR AN ERROR CONDITION YOU DON'T KNOW HOW TO HANDLE. Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 10:11:48 2013. 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\js4211\Year 3\Labs\Physical\Cope\Chair\JS_chairbond_ts_OPT2freq.chk" ------------------------- JS_CHAIR_ts_bond_opt2freq ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4054540199,-0.0001022764,-0.3118205916 H,0,1.7729497707,-0.0002269718,-1.3229833723 C,0,0.9829687245,-1.2061646481,0.2329649687 C,0,0.9832236297,1.2061771972,0.23283687 H,0,0.855027816,1.2783927132,1.2969685248 H,0,1.2957294859,2.1256255683,-0.2305203349 H,0,0.8543835061,-1.2782178771,1.2970447324 H,0,1.2951213679,-2.125788198,-0.2302685654 C,0,-1.4054425999,0.0002309733,0.3118133508 H,0,-1.7729376456,0.0001853391,1.3229763958 C,0,-0.9832458356,-1.2059275558,-0.2329829784 C,0,-0.9829240321,1.2064141263,-0.2328339208 H,0,-0.8547115662,1.2786078933,-1.2969650644 H,0,-1.2952099035,2.1259332607,0.2305311729 H,0,-0.8546779221,-1.278002043,-1.2970634021 H,0,-1.2956179855,-2.1254805913,0.2302425144 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(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,7) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.076 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.0207 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0743 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.076 calculate D2E/DX2 analytically ! ! R9 R(4,12) 2.0205 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(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(11,15) 1.0742 calculate D2E/DX2 analytically ! ! R14 R(11,16) 1.076 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1871 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.1891 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.5074 calculate D2E/DX2 analytically ! ! A4 A(1,3,7) 118.887 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 119.0093 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 101.8527 calculate D2E/DX2 analytically ! ! A7 A(7,3,8) 113.8191 calculate D2E/DX2 analytically ! ! A8 A(7,3,11) 96.4274 calculate D2E/DX2 analytically ! ! A9 A(8,3,11) 100.5514 calculate D2E/DX2 analytically ! ! A10 A(1,4,5) 118.881 calculate D2E/DX2 analytically ! ! A11 A(1,4,6) 119.0038 calculate D2E/DX2 analytically ! ! A12 A(1,4,12) 101.8582 calculate D2E/DX2 analytically ! ! A13 A(5,4,6) 113.8154 calculate D2E/DX2 analytically ! ! A14 A(5,4,12) 96.4402 calculate D2E/DX2 analytically ! ! A15 A(6,4,12) 100.5603 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1871 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 118.1891 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 120.5074 calculate D2E/DX2 analytically ! ! A19 A(3,11,9) 101.8527 calculate D2E/DX2 analytically ! ! A20 A(3,11,15) 96.4274 calculate D2E/DX2 analytically ! ! A21 A(3,11,16) 100.5514 calculate D2E/DX2 analytically ! ! A22 A(9,11,15) 118.887 calculate D2E/DX2 analytically ! ! A23 A(9,11,16) 119.0093 calculate D2E/DX2 analytically ! ! A24 A(15,11,16) 113.8191 calculate D2E/DX2 analytically ! ! A25 A(4,12,9) 101.8582 calculate D2E/DX2 analytically ! ! A26 A(4,12,13) 96.4403 calculate D2E/DX2 analytically ! ! A27 A(4,12,14) 100.5603 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 118.881 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 119.0038 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 113.8154 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,7) 164.4959 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) 18.0509 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -91.2377 calculate D2E/DX2 analytically ! ! D4 D(4,1,3,7) -35.8154 calculate D2E/DX2 analytically ! ! D5 D(4,1,3,8) 177.7396 calculate D2E/DX2 analytically ! ! D6 D(4,1,3,11) 68.451 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,5) -164.4743 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -18.0581 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,12) 91.2427 calculate D2E/DX2 analytically ! ! D10 D(3,1,4,5) 35.8374 calculate D2E/DX2 analytically ! ! D11 D(3,1,4,6) -177.7464 calculate D2E/DX2 analytically ! ! D12 D(3,1,4,12) -68.4456 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,9) -54.9728 calculate D2E/DX2 analytically ! ! D14 D(1,3,11,15) 66.3845 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,16) -177.8698 calculate D2E/DX2 analytically ! ! D16 D(7,3,11,9) 66.3845 calculate D2E/DX2 analytically ! ! D17 D(7,3,11,15) -172.2583 calculate D2E/DX2 analytically ! ! D18 D(7,3,11,16) -56.5126 calculate D2E/DX2 analytically ! ! D19 D(8,3,11,9) -177.8698 calculate D2E/DX2 analytically ! ! D20 D(8,3,11,15) -56.5126 calculate D2E/DX2 analytically ! ! D21 D(8,3,11,16) 59.2331 calculate D2E/DX2 analytically ! ! D22 D(1,4,12,9) 54.9559 calculate D2E/DX2 analytically ! ! D23 D(1,4,12,13) -66.4005 calculate D2E/DX2 analytically ! ! D24 D(1,4,12,14) 177.8523 calculate D2E/DX2 analytically ! ! D25 D(5,4,12,9) -66.4005 calculate D2E/DX2 analytically ! ! D26 D(5,4,12,13) 172.243 calculate D2E/DX2 analytically ! ! D27 D(5,4,12,14) 56.4958 calculate D2E/DX2 analytically ! ! D28 D(6,4,12,9) 177.8523 calculate D2E/DX2 analytically ! ! D29 D(6,4,12,13) 56.4958 calculate D2E/DX2 analytically ! ! D30 D(6,4,12,14) -59.2514 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,3) -91.2377 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,15) 164.4959 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,16) 18.0509 calculate D2E/DX2 analytically ! ! D34 D(12,9,11,3) 68.451 calculate D2E/DX2 analytically ! ! D35 D(12,9,11,15) -35.8154 calculate D2E/DX2 analytically ! ! D36 D(12,9,11,16) 177.7396 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,4) 91.2426 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,13) -164.4743 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,14) -18.0581 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,4) -68.4457 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,13) 35.8374 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,14) -177.7464 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 1.405454 -0.000102 -0.311821 2 1 0 1.772950 -0.000227 -1.322983 3 6 0 0.982969 -1.206165 0.232965 4 6 0 0.983224 1.206177 0.232837 5 1 0 0.855028 1.278393 1.296969 6 1 0 1.295729 2.125626 -0.230520 7 1 0 0.854384 -1.278218 1.297045 8 1 0 1.295121 -2.125788 -0.230269 9 6 0 -1.405443 0.000231 0.311813 10 1 0 -1.772938 0.000185 1.322976 11 6 0 -0.983246 -1.205928 -0.232983 12 6 0 -0.982924 1.206414 -0.232834 13 1 0 -0.854712 1.278608 -1.296965 14 1 0 -1.295210 2.125933 0.230531 15 1 0 -0.854678 -1.278002 -1.297063 16 1 0 -1.295618 -2.125481 0.230243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075873 0.000000 3 C 1.389198 2.121163 0.000000 4 C 1.389259 2.121239 2.412342 0.000000 5 H 2.127374 3.056403 2.705827 1.074256 0.000000 6 H 2.130110 2.437307 3.378382 1.075986 1.801456 7 H 2.127371 3.056399 1.074240 2.705801 2.556611 8 H 2.130109 2.437285 1.075980 3.378423 3.756938 9 C 2.879246 3.574177 2.676960 2.676989 2.777401 10 H 3.574176 4.424299 3.199754 3.199882 2.922446 11 C 2.676960 3.199755 2.020670 3.146782 3.448456 12 C 2.676989 3.199883 3.146782 2.020541 2.392393 13 H 2.777401 2.922448 3.448456 2.392393 3.106719 14 H 3.479620 4.043213 4.036456 2.457075 2.545415 15 H 2.777036 2.921953 2.392299 3.448133 4.023338 16 H 3.479491 4.042935 2.457052 4.036467 4.165277 6 7 8 9 10 6 H 0.000000 7 H 3.756912 0.000000 8 H 4.251414 1.801475 0.000000 9 C 3.479620 2.777036 3.479491 0.000000 10 H 4.043212 2.921952 4.042935 1.075873 0.000000 11 C 4.036456 2.392299 2.457053 1.389198 2.121163 12 C 2.457075 3.448133 4.036467 1.389259 2.121239 13 H 2.545415 4.023338 4.165277 2.127374 3.056403 14 H 2.631641 4.164907 4.999929 2.130110 2.437307 15 H 4.164907 3.106491 2.545276 2.127371 3.056399 16 H 4.999929 2.545276 2.631350 2.130109 2.437285 11 12 13 14 15 11 C 0.000000 12 C 2.412342 0.000000 13 H 2.705826 1.074256 0.000000 14 H 3.378382 1.075986 1.801456 0.000000 15 H 1.074240 2.705800 2.556610 3.756912 0.000000 16 H 1.075980 3.378423 3.756938 4.251414 1.801475 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 1.412614 -0.000040 -0.277556 2 1 0 1.804584 -0.000125 -1.279486 3 6 0 0.977153 -1.206150 0.256806 4 6 0 0.977123 1.206191 0.256666 5 1 0 0.823086 1.278396 1.317366 6 1 0 1.300691 2.125675 -0.198963 7 1 0 0.822745 -1.278214 1.317446 8 1 0 1.300585 -2.125739 -0.198695 9 6 0 -1.412614 -0.000040 0.277556 10 1 0 -1.804583 -0.000125 1.279486 11 6 0 -0.977153 -1.206150 -0.256806 12 6 0 -0.977123 1.206191 -0.256667 13 1 0 -0.823086 1.278396 -1.317367 14 1 0 -1.300691 2.125675 0.198963 15 1 0 -0.822745 -1.278214 -1.317446 16 1 0 -1.300585 -2.125739 0.198695 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907456 4.0332304 2.4714186 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 231.7552280461 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\js4211\Year 3\Labs\Physical\Cope\Chair\JS_chairbond_ts_OPT2freq.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) = -231.619322414 A.U. after 1 cycles NFock= 1 Conv=0.63D-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 3.25D-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= 4.68D-08 6.68D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.60D-10 5.69D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 7.08D-11 2.75D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.50D-12 5.25D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.21D-14 8.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 30 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. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 300 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 -- -11.17062 -11.16999 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03227 -0.95522 -0.87204 Alpha occ. eigenvalues -- -0.76461 -0.74763 -0.65470 -0.63083 -0.60684 Alpha occ. eigenvalues -- -0.57226 -0.52886 -0.50793 -0.50754 -0.50300 Alpha occ. eigenvalues -- -0.47897 -0.33707 -0.28109 Alpha virt. eigenvalues -- 0.14417 0.20672 0.27999 0.28796 0.30969 Alpha virt. eigenvalues -- 0.32788 0.33097 0.34110 0.37755 0.38025 Alpha virt. eigenvalues -- 0.38458 0.38821 0.41871 0.53031 0.53984 Alpha virt. eigenvalues -- 0.57310 0.57360 0.88001 0.88839 0.89372 Alpha virt. eigenvalues -- 0.93600 0.97945 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07493 1.09165 1.12134 1.14690 1.20029 Alpha virt. eigenvalues -- 1.26118 1.28955 1.29578 1.31543 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38371 1.40627 1.41960 1.43378 Alpha virt. eigenvalues -- 1.45972 1.48838 1.61272 1.62738 1.67685 Alpha virt. eigenvalues -- 1.77725 1.95832 2.00046 2.28257 2.30788 Alpha virt. eigenvalues -- 2.75396 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303651 0.407697 0.438510 0.438391 -0.049718 -0.044492 2 H 0.407697 0.468734 -0.042387 -0.042377 0.002274 -0.002380 3 C 0.438510 -0.042387 5.373098 -0.112843 0.000556 0.003387 4 C 0.438391 -0.042377 -0.112843 5.373022 0.397075 0.387638 5 H -0.049718 0.002274 0.000556 0.397075 0.474390 -0.024081 6 H -0.044492 -0.002380 0.003387 0.387638 -0.024081 0.471801 7 H -0.049714 0.002274 0.397084 0.000557 0.001853 -0.000042 8 H -0.044491 -0.002379 0.387641 0.003386 -0.000042 -0.000062 9 C -0.052624 0.000009 -0.055771 -0.055772 -0.006379 0.001084 10 H 0.000009 0.000004 0.000216 0.000218 0.000397 -0.000016 11 C -0.055771 0.000216 0.093247 -0.018464 0.000460 0.000187 12 C -0.055772 0.000218 -0.018464 0.093444 -0.020993 -0.010559 13 H -0.006379 0.000397 0.000460 -0.020992 0.000958 -0.000563 14 H 0.001084 -0.000016 0.000187 -0.010559 -0.000563 -0.000291 15 H -0.006386 0.000397 -0.020993 0.000461 -0.000005 -0.000011 16 H 0.001084 -0.000016 -0.010552 0.000187 -0.000011 0.000000 7 8 9 10 11 12 1 C -0.049714 -0.044491 -0.052624 0.000009 -0.055771 -0.055772 2 H 0.002274 -0.002379 0.000009 0.000004 0.000216 0.000218 3 C 0.397084 0.387641 -0.055771 0.000216 0.093247 -0.018464 4 C 0.000557 0.003386 -0.055772 0.000218 -0.018464 0.093444 5 H 0.001853 -0.000042 -0.006379 0.000397 0.000460 -0.020993 6 H -0.000042 -0.000062 0.001084 -0.000016 0.000187 -0.010559 7 H 0.474362 -0.024078 -0.006386 0.000397 -0.020993 0.000461 8 H -0.024078 0.471776 0.001084 -0.000016 -0.010552 0.000187 9 C -0.006386 0.001084 5.303652 0.407697 0.438510 0.438391 10 H 0.000397 -0.000016 0.407697 0.468734 -0.042387 -0.042377 11 C -0.020993 -0.010552 0.438510 -0.042387 5.373098 -0.112843 12 C 0.000461 0.000187 0.438391 -0.042377 -0.112843 5.373022 13 H -0.000005 -0.000011 -0.049718 0.002274 0.000556 0.397075 14 H -0.000011 0.000000 -0.044492 -0.002380 0.003387 0.387638 15 H 0.000958 -0.000563 -0.049714 0.002274 0.397084 0.000557 16 H -0.000563 -0.000292 -0.044491 -0.002379 0.387641 0.003386 13 14 15 16 1 C -0.006379 0.001084 -0.006386 0.001084 2 H 0.000397 -0.000016 0.000397 -0.000016 3 C 0.000460 0.000187 -0.020993 -0.010552 4 C -0.020992 -0.010559 0.000461 0.000187 5 H 0.000958 -0.000563 -0.000005 -0.000011 6 H -0.000563 -0.000291 -0.000011 0.000000 7 H -0.000005 -0.000011 0.000958 -0.000563 8 H -0.000011 0.000000 -0.000563 -0.000292 9 C -0.049718 -0.044492 -0.049714 -0.044491 10 H 0.002274 -0.002380 0.002274 -0.002379 11 C 0.000556 0.003387 0.397084 0.387641 12 C 0.397075 0.387638 0.000557 0.003386 13 H 0.474390 -0.024081 0.001853 -0.000042 14 H -0.024081 0.471801 -0.000042 -0.000062 15 H 0.001853 -0.000042 0.474362 -0.024078 16 H -0.000042 -0.000062 -0.024078 0.471776 Mulliken charges: 1 1 C -0.225080 2 H 0.207335 3 C -0.433375 4 C -0.433370 5 H 0.223829 6 H 0.218401 7 H 0.223846 8 H 0.218413 9 C -0.225080 10 H 0.207335 11 C -0.433375 12 C -0.433370 13 H 0.223829 14 H 0.218401 15 H 0.223846 16 H 0.218413 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017744 3 C 0.008884 4 C 0.008861 9 C -0.017744 11 C 0.008884 12 C 0.008861 APT charges: 1 1 C -0.212358 2 H 0.027433 3 C 0.084166 4 C 0.084220 5 H -0.009720 6 H 0.017950 7 H -0.009690 8 H 0.018001 9 C -0.212359 10 H 0.027433 11 C 0.084166 12 C 0.084220 13 H -0.009720 14 H 0.017950 15 H -0.009690 16 H 0.018001 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.184926 3 C 0.092476 4 C 0.092450 9 C -0.184926 11 C 0.092476 12 C 0.092450 Electronic spatial extent (au): = 569.9199 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3752 YY= -35.6417 ZZ= -36.8762 XY= 0.0000 XZ= -2.0261 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4108 YY= 3.3227 ZZ= 2.0882 XY= 0.0000 XZ= -2.0261 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0036 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0017 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6960 YYYY= -308.2332 ZZZZ= -86.4893 XXXY= 0.0000 XXXZ= -13.2439 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6536 ZZZY= 0.0000 XXYY= -111.5031 XXZZ= -73.4679 YYZZ= -68.8182 XXYZ= 0.0000 YYXZ= -4.0265 ZZXY= 0.0000 N-N= 2.317552280461D+02 E-N=-1.001851294992D+03 KE= 2.312267950052D+02 Exact polarizability: 64.162 0.000 70.943 -5.799 0.000 49.763 Approx polarizability: 63.867 0.000 69.194 -7.395 0.000 45.874 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 --- -817.8303 -4.0821 -1.8544 -0.0014 -0.0011 -0.0011 Low frequencies --- 3.6200 209.4492 395.9146 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0400904 2.5547639 0.4526164 Diagonal vibrational hyperpolarizability: 0.0000226 0.0311614 -0.0000052 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 -- -817.8303 209.4492 395.9146 Red. masses -- 9.8832 2.2190 6.7668 Frc consts -- 3.8947 0.0574 0.6249 IR Inten -- 5.8447 1.5739 0.0000 Raman Activ -- 0.0001 0.0000 16.9236 Depolar (P) -- 0.2386 0.7385 0.3831 Depolar (U) -- 0.3853 0.8496 0.5539 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 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 5 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 6 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.25 0.01 0.02 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 0.25 -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 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 13 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 14 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 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 -- 419.1843 422.0018 496.9976 Red. masses -- 4.3763 1.9983 1.8038 Frc consts -- 0.4531 0.2097 0.2625 IR Inten -- 0.0000 6.3676 0.0000 Raman Activ -- 17.2278 0.0001 3.8821 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 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 3 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 4 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 5 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 6 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 7 1 -0.26 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 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 11 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 12 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 13 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 14 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 15 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 16 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 7 8 9 A A A Frequencies -- 528.0179 574.7037 876.2342 Red. masses -- 1.5776 2.6378 1.6028 Frc consts -- 0.2591 0.5133 0.7250 IR Inten -- 1.2915 0.0000 171.5424 Raman Activ -- 0.0000 36.1979 0.0000 Depolar (P) -- 0.7500 0.7495 0.7483 Depolar (U) -- 0.8571 0.8568 0.8560 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 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 5 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 6 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.36 0.03 -0.11 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 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 13 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.14 -0.03 0.03 14 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.36 -0.03 -0.11 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 -0.11 10 11 12 A A A Frequencies -- 876.6774 905.3067 909.6253 Red. masses -- 1.3911 1.1815 1.1447 Frc consts -- 0.6299 0.5705 0.5580 IR Inten -- 0.0000 30.1446 0.0000 Raman Activ -- 9.7651 0.0000 0.7382 Depolar (P) -- 0.7224 0.2132 0.7500 Depolar (U) -- 0.8388 0.3515 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 6 0.01 0.04 -0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 5 1 -0.14 -0.06 -0.04 -0.18 0.03 -0.05 0.29 0.20 0.07 6 1 0.31 0.02 0.16 -0.42 0.02 -0.17 -0.21 -0.11 -0.26 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 0.25 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 6 -0.01 0.04 0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 13 1 0.14 -0.06 0.04 0.18 0.03 0.05 0.29 -0.20 0.07 14 1 -0.31 0.02 -0.16 0.42 0.02 0.17 -0.21 0.11 -0.26 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 -- 1019.1045 1087.2878 1097.2195 Red. masses -- 1.2973 1.9466 1.2734 Frc consts -- 0.7938 1.3558 0.9032 IR Inten -- 3.4993 0.0000 38.4784 Raman Activ -- 0.0000 36.3420 0.0000 Depolar (P) -- 0.2575 0.1281 0.7500 Depolar (U) -- 0.4096 0.2271 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 6 0.00 -0.01 0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 5 1 0.24 0.29 0.10 -0.02 0.09 -0.01 0.25 0.08 0.05 6 1 -0.02 -0.15 -0.23 -0.14 -0.22 -0.28 -0.12 -0.14 -0.20 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 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 13 1 -0.24 0.29 -0.10 0.02 0.09 0.01 0.25 -0.08 0.05 14 1 0.02 -0.15 0.23 0.14 -0.22 0.28 -0.12 0.14 -0.20 15 1 0.24 0.29 0.10 0.02 -0.09 0.01 0.24 0.08 0.05 16 1 -0.02 -0.15 -0.23 0.14 0.22 0.28 -0.11 -0.14 -0.20 16 17 18 A A A Frequencies -- 1107.4437 1135.3981 1137.2468 Red. masses -- 1.0525 1.7022 1.0261 Frc consts -- 0.7605 1.2929 0.7819 IR Inten -- 0.0002 4.2924 2.7703 Raman Activ -- 3.5560 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.0868 Depolar (U) -- 0.8571 0.8571 0.1597 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 6 0.01 0.01 -0.03 0.02 0.11 0.02 -0.01 -0.01 -0.01 5 1 0.23 -0.25 0.02 0.04 -0.02 0.04 -0.35 0.18 -0.08 6 1 -0.26 0.16 0.10 -0.31 0.26 0.09 0.24 -0.12 -0.06 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 -0.26 0.09 -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 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 0.01 -0.01 0.01 13 1 0.23 0.25 0.02 0.04 0.02 0.04 0.35 0.18 0.08 14 1 -0.26 -0.16 0.10 -0.31 -0.26 0.09 -0.24 -0.12 0.06 15 1 -0.23 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 -- 1164.9524 1221.9184 1247.3373 Red. masses -- 1.2571 1.1710 1.2330 Frc consts -- 1.0052 1.0301 1.1303 IR Inten -- 0.0000 0.0000 0.0001 Raman Activ -- 20.9563 12.5855 7.7169 Depolar (P) -- 0.6643 0.0861 0.7500 Depolar (U) -- 0.7983 0.1585 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 -0.20 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 0.01 0.02 4 6 -0.03 -0.06 -0.02 0.03 -0.03 -0.04 -0.07 0.01 -0.02 5 1 0.16 -0.01 0.01 -0.43 -0.03 -0.12 0.33 -0.05 0.05 6 1 0.40 -0.20 0.00 0.04 -0.02 -0.01 0.34 -0.06 0.09 7 1 0.16 0.01 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 0.20 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 0.07 -0.01 0.02 12 6 0.03 -0.06 0.02 -0.03 -0.03 0.04 -0.07 -0.01 -0.02 13 1 -0.16 -0.01 -0.01 0.43 -0.03 0.12 0.33 0.05 0.05 14 1 -0.40 -0.20 0.00 -0.04 -0.02 0.01 0.34 0.06 0.09 15 1 -0.16 0.01 -0.01 0.43 0.03 0.12 -0.33 0.05 -0.05 16 1 -0.40 0.20 0.00 -0.04 0.02 0.01 -0.34 0.06 -0.09 22 23 24 A A A Frequencies -- 1267.1231 1367.9565 1391.5374 Red. masses -- 1.3422 1.4594 1.8720 Frc consts -- 1.2698 1.6091 2.1358 IR Inten -- 6.2087 2.9333 0.0000 Raman Activ -- 0.0000 0.0000 23.8705 Depolar (P) -- 0.7500 0.6182 0.2107 Depolar (U) -- 0.8571 0.7641 0.3480 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 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 5 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 6 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 7 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 8 1 -0.23 0.03 -0.13 -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 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 13 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 14 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 15 1 -0.40 0.08 -0.06 0.19 -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 -- 1411.9964 1414.4081 1575.3229 Red. masses -- 1.3652 1.9618 1.4004 Frc consts -- 1.6037 2.3123 2.0476 IR Inten -- 0.0001 1.1729 4.9109 Raman Activ -- 26.1039 0.0030 0.0000 Depolar (P) -- 0.7500 0.7500 0.0748 Depolar (U) -- 0.8571 0.8571 0.1392 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 0.00 -0.03 -0.01 0.17 0.00 -0.50 0.00 3 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 4 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 5 1 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 6 1 0.05 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 7 1 0.07 0.19 -0.04 0.12 0.38 -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 0.00 -0.03 0.01 0.17 0.00 -0.50 0.00 11 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 12 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 13 1 -0.07 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 14 1 0.05 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 15 1 0.07 -0.19 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 16 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1606.0150 1677.7668 1679.4832 Red. masses -- 1.2438 1.4326 1.2233 Frc consts -- 1.8901 2.3760 2.0329 IR Inten -- 0.0000 0.1985 11.4994 Raman Activ -- 18.3110 0.0002 0.0000 Depolar (P) -- 0.7500 0.7206 0.7500 Depolar (U) -- 0.8571 0.8376 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 6 0.00 0.00 -0.02 0.01 0.07 0.03 -0.01 0.06 0.03 5 1 0.08 0.26 -0.02 -0.11 -0.34 0.03 -0.07 -0.33 0.05 6 1 -0.07 0.19 0.29 -0.01 -0.08 -0.29 0.07 -0.15 -0.32 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 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 -0.01 -0.06 0.03 13 1 0.08 -0.26 -0.02 0.11 -0.34 -0.03 -0.07 0.33 0.05 14 1 -0.07 -0.19 0.29 0.01 -0.08 0.29 0.07 0.15 -0.32 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 -- 1680.7372 1732.1222 3299.1874 Red. masses -- 1.2187 2.5187 1.0605 Frc consts -- 2.0283 4.4523 6.8010 IR Inten -- 0.0000 0.0000 18.8927 Raman Activ -- 18.7651 3.3406 0.3130 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 0.12 -0.03 0.00 -0.03 0.01 4 6 0.01 -0.06 -0.03 -0.02 0.11 0.03 0.01 0.03 0.01 5 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 0.05 -0.01 -0.28 6 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 -0.12 -0.34 0.18 7 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 0.04 0.01 -0.23 8 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 -0.10 0.29 0.15 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 6 -0.01 -0.06 0.03 -0.02 -0.11 0.03 0.01 -0.03 0.01 13 1 -0.07 0.32 0.05 -0.04 0.32 0.06 0.05 0.01 -0.28 14 1 0.06 0.15 -0.33 0.03 0.02 -0.22 -0.12 0.34 0.18 15 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 0.04 -0.01 -0.23 16 1 0.06 -0.15 -0.33 -0.03 0.02 0.22 -0.10 -0.29 0.15 34 35 36 A A A Frequencies -- 3299.7131 3303.9506 3306.0728 Red. masses -- 1.0589 1.0636 1.0571 Frc consts -- 6.7927 6.8404 6.8075 IR Inten -- 0.1199 0.0144 42.1257 Raman Activ -- 48.2334 147.3234 0.0422 Depolar (P) -- 0.7500 0.2744 0.4131 Depolar (U) -- 0.8571 0.4306 0.5846 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 -0.02 -0.14 0.00 0.36 0.00 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 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 5 1 -0.05 0.01 0.30 -0.04 0.01 0.23 0.05 -0.02 -0.33 6 1 0.10 0.29 -0.15 0.10 0.30 -0.15 -0.11 -0.30 0.16 7 1 0.06 0.01 -0.34 -0.04 -0.01 0.22 -0.06 -0.02 0.34 8 1 -0.12 0.34 0.18 0.10 -0.29 -0.15 0.11 -0.31 -0.16 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 -0.02 0.14 0.00 -0.36 0.00 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 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 13 1 -0.05 -0.01 0.30 0.04 0.01 -0.23 -0.05 -0.02 0.33 14 1 0.10 -0.29 -0.15 -0.10 0.30 0.15 0.11 -0.30 -0.16 15 1 0.06 -0.01 -0.34 0.04 -0.01 -0.22 0.06 -0.02 -0.34 16 1 -0.12 -0.34 0.18 -0.10 -0.29 0.15 -0.11 -0.31 0.16 37 38 39 A A A Frequencies -- 3316.6896 3319.3057 3372.4848 Red. masses -- 1.0876 1.0834 1.1146 Frc consts -- 7.0493 7.0330 7.4693 IR Inten -- 26.6441 0.0003 6.2841 Raman Activ -- 0.0002 321.6298 0.0162 Depolar (P) -- 0.7499 0.1398 0.6030 Depolar (U) -- 0.8571 0.2454 0.7523 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 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 -0.04 5 1 0.04 -0.01 -0.21 0.04 -0.02 -0.26 -0.06 0.03 0.36 6 1 -0.02 -0.08 0.04 -0.04 -0.12 0.06 -0.10 -0.29 0.14 7 1 0.04 0.01 -0.22 0.04 0.02 -0.26 0.06 0.03 -0.36 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 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 13 1 0.04 0.01 -0.21 -0.04 -0.02 0.26 0.06 0.03 -0.36 14 1 -0.02 0.08 0.04 0.04 -0.12 -0.06 0.10 -0.29 -0.14 15 1 0.04 -0.01 -0.22 -0.04 0.02 0.26 -0.06 0.03 0.36 16 1 -0.02 -0.08 0.04 0.04 0.12 -0.06 -0.10 -0.29 0.14 40 41 42 A A A Frequencies -- 3378.1030 3378.4741 3382.9811 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4938 7.4888 7.4995 IR Inten -- 0.0007 0.0083 43.2435 Raman Activ -- 124.9439 93.3600 0.0167 Depolar (P) -- 0.6432 0.7500 0.7500 Depolar (U) -- 0.7828 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 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 5 1 -0.06 0.03 0.34 0.06 -0.03 -0.38 0.06 -0.03 -0.36 6 1 -0.09 -0.28 0.14 0.10 0.28 -0.14 0.09 0.27 -0.13 7 1 -0.06 -0.03 0.35 -0.06 -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 -0.27 -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 6 -0.01 0.02 0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 13 1 0.06 0.03 -0.34 0.06 0.03 -0.38 0.06 0.03 -0.36 14 1 0.09 -0.28 -0.14 0.10 -0.28 -0.14 0.09 -0.27 -0.13 15 1 0.06 -0.03 -0.35 -0.06 0.03 0.37 0.06 -0.03 -0.37 16 1 0.10 0.29 -0.14 -0.09 -0.28 0.13 0.09 0.27 -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 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.12595 447.46792 730.24506 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) 0.22032 0.19356 0.11861 Rotational constants (GHZ): 4.59075 4.03323 2.47142 1 imaginary frequencies ignored. Zero-point vibrational energy 400709.8 (Joules/Mol) 95.77195 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.35 569.63 603.11 607.17 715.07 (Kelvin) 759.70 826.87 1260.70 1261.34 1302.53 1308.75 1466.26 1564.36 1578.65 1593.36 1633.58 1636.24 1676.10 1758.07 1794.64 1823.11 1968.18 2002.11 2031.55 2035.02 2266.54 2310.69 2413.93 2416.40 2418.20 2492.13 4746.79 4747.55 4753.64 4756.70 4771.97 4775.73 4852.25 4860.33 4860.86 4867.35 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124116 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495207 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.849 73.265 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.358 14.888 7.781 Vibration 1 0.642 1.826 2.048 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 0.814276D-57 -57.089228 -131.452806 Total V=0 0.129423D+14 13.112013 30.191525 Vib (Bot) 0.217143D-69 -69.663253 -160.405568 Vib (Bot) 1 0.948488D+00 -0.022968 -0.052886 Vib (Bot) 2 0.451531D+00 -0.345312 -0.795111 Vib (Bot) 3 0.419144D+00 -0.377636 -0.869540 Vib (Bot) 4 0.415450D+00 -0.381482 -0.878394 Vib (Bot) 5 0.331572D+00 -0.479422 -1.103910 Vib (Bot) 6 0.303444D+00 -0.517921 -1.192557 Vib (Bot) 7 0.266554D+00 -0.574215 -1.322178 Vib (V=0) 0.345134D+01 0.537988 1.238763 Vib (V=0) 1 0.157221D+01 0.196510 0.452481 Vib (V=0) 2 0.117371D+01 0.069559 0.160167 Vib (V=0) 3 0.115244D+01 0.061620 0.141884 Vib (V=0) 4 0.115008D+01 0.060726 0.139828 Vib (V=0) 5 0.109995D+01 0.041373 0.095265 Vib (V=0) 6 0.108487D+01 0.035380 0.081465 Vib (V=0) 7 0.106661D+01 0.028007 0.064489 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128300D+06 5.108228 11.762129 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012232 -0.000014955 -0.000044612 2 1 -0.000014444 0.000002954 0.000010487 3 6 -0.000001319 -0.000030650 0.000018747 4 6 -0.000048099 0.000042669 0.000016933 5 1 -0.000009285 -0.000014171 -0.000010216 6 1 0.000015762 0.000005339 0.000005151 7 1 0.000002057 0.000014204 -0.000001968 8 1 0.000021698 -0.000005383 0.000004748 9 6 0.000012233 -0.000014966 0.000044605 10 1 0.000014428 0.000002948 -0.000010495 11 6 0.000001353 -0.000030653 -0.000018736 12 6 0.000048083 0.000042668 -0.000016952 13 1 0.000009314 -0.000014157 0.000010231 14 1 -0.000015762 0.000005341 -0.000005150 15 1 -0.000002068 0.000014201 0.000001974 16 1 -0.000021718 -0.000005387 -0.000004748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048099 RMS 0.000020239 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050596 RMS 0.000011094 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 --- -0.07443 0.00546 0.01088 0.01453 0.01663 Eigenvalues --- 0.02072 0.02898 0.03080 0.04510 0.04662 Eigenvalues --- 0.04987 0.05230 0.06164 0.06299 0.06411 Eigenvalues --- 0.06667 0.06715 0.06839 0.07152 0.08321 Eigenvalues --- 0.08362 0.08702 0.10407 0.12714 0.13933 Eigenvalues --- 0.16255 0.17253 0.18083 0.36661 0.38829 Eigenvalues --- 0.38923 0.39060 0.39134 0.39256 0.39262 Eigenvalues --- 0.39639 0.39716 0.39821 0.39824 0.47171 Eigenvalues --- 0.51484 0.54412 Eigenvectors required to have negative eigenvalues: R9 R6 R3 R12 R2 1 0.55170 -0.55164 -0.14746 -0.14746 0.14742 R11 D36 D5 D42 D11 1 0.14742 0.11264 0.11264 0.11263 0.11263 Angle between quadratic step and forces= 62.25 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024293 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03311 -0.00001 0.00000 -0.00004 -0.00004 2.03306 R2 2.62520 0.00002 0.00000 0.00013 0.00013 2.62534 R3 2.62532 0.00003 0.00000 0.00002 0.00002 2.62534 R4 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R5 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R6 3.81851 0.00001 0.00000 -0.00045 -0.00045 3.81806 R7 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R8 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R9 3.81827 -0.00005 0.00000 -0.00021 -0.00021 3.81806 R10 2.03311 -0.00001 0.00000 -0.00004 -0.00004 2.03306 R11 2.62520 0.00002 0.00000 0.00013 0.00013 2.62534 R12 2.62532 0.00003 0.00000 0.00002 0.00002 2.62534 R13 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R14 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R15 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R16 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 A1 2.06275 0.00000 0.00000 0.00007 0.00007 2.06283 A2 2.06279 -0.00001 0.00000 0.00004 0.00004 2.06283 A3 2.10325 0.00001 0.00000 -0.00011 -0.00011 2.10314 A4 2.07497 -0.00001 0.00000 -0.00023 -0.00023 2.07474 A5 2.07710 0.00000 0.00000 -0.00003 -0.00003 2.07707 A6 1.77766 -0.00001 0.00000 -0.00004 -0.00004 1.77762 A7 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A8 1.68298 0.00001 0.00000 0.00018 0.00018 1.68316 A9 1.75495 0.00002 0.00000 0.00033 0.00033 1.75528 A10 2.07487 -0.00001 0.00000 -0.00012 -0.00012 2.07474 A11 2.07701 0.00000 0.00000 0.00007 0.00007 2.07708 A12 1.77776 0.00000 0.00000 -0.00014 -0.00014 1.77762 A13 1.98645 0.00000 0.00000 0.00006 0.00006 1.98651 A14 1.68320 0.00000 0.00000 -0.00004 -0.00004 1.68316 A15 1.75511 0.00001 0.00000 0.00018 0.00018 1.75528 A16 2.06275 0.00000 0.00000 0.00007 0.00007 2.06283 A17 2.06279 -0.00001 0.00000 0.00004 0.00004 2.06283 A18 2.10325 0.00001 0.00000 -0.00011 -0.00011 2.10314 A19 1.77766 -0.00001 0.00000 -0.00004 -0.00004 1.77762 A20 1.68298 0.00001 0.00000 0.00018 0.00018 1.68316 A21 1.75495 0.00002 0.00000 0.00033 0.00033 1.75528 A22 2.07497 -0.00001 0.00000 -0.00023 -0.00023 2.07474 A23 2.07710 0.00000 0.00000 -0.00003 -0.00003 2.07707 A24 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651 A25 1.77776 0.00000 0.00000 -0.00014 -0.00014 1.77762 A26 1.68320 0.00000 0.00000 -0.00004 -0.00004 1.68316 A27 1.75511 0.00001 0.00000 0.00018 0.00018 1.75528 A28 2.07487 -0.00001 0.00000 -0.00012 -0.00012 2.07474 A29 2.07701 0.00000 0.00000 0.00007 0.00007 2.07708 A30 1.98645 0.00000 0.00000 0.00006 0.00006 1.98651 D1 2.87099 0.00000 0.00000 0.00004 0.00004 2.87103 D2 0.31505 0.00001 0.00000 0.00052 0.00052 0.31556 D3 -1.59240 0.00000 0.00000 0.00015 0.00015 -1.59224 D4 -0.62510 0.00001 0.00000 0.00007 0.00007 -0.62503 D5 3.10214 0.00002 0.00000 0.00054 0.00054 3.10268 D6 1.19470 0.00001 0.00000 0.00018 0.00018 1.19487 D7 -2.87062 0.00000 0.00000 -0.00042 -0.00042 -2.87103 D8 -0.31517 -0.00001 0.00000 -0.00039 -0.00039 -0.31556 D9 1.59249 0.00000 0.00000 -0.00024 -0.00024 1.59224 D10 0.62548 -0.00002 0.00000 -0.00045 -0.00045 0.62503 D11 -3.10226 -0.00002 0.00000 -0.00042 -0.00042 -3.10268 D12 -1.19460 -0.00001 0.00000 -0.00027 -0.00027 -1.19487 D13 -0.95946 0.00001 0.00000 -0.00004 -0.00004 -0.95950 D14 1.15863 0.00000 0.00000 -0.00023 -0.00023 1.15839 D15 -3.10441 0.00000 0.00000 -0.00012 -0.00012 -3.10453 D16 1.15863 0.00000 0.00000 -0.00023 -0.00023 1.15839 D17 -3.00647 -0.00001 0.00000 -0.00042 -0.00042 -3.00690 D18 -0.98633 0.00000 0.00000 -0.00031 -0.00031 -0.98664 D19 -3.10441 0.00000 0.00000 -0.00012 -0.00012 -3.10453 D20 -0.98633 0.00000 0.00000 -0.00031 -0.00031 -0.98664 D21 1.03381 0.00000 0.00000 -0.00020 -0.00020 1.03362 D22 0.95916 0.00000 0.00000 0.00034 0.00034 0.95950 D23 -1.15891 0.00000 0.00000 0.00051 0.00051 -1.15839 D24 3.10411 0.00000 0.00000 0.00043 0.00043 3.10453 D25 -1.15891 0.00000 0.00000 0.00051 0.00051 -1.15839 D26 3.00621 0.00001 0.00000 0.00069 0.00069 3.00690 D27 0.98604 0.00000 0.00000 0.00060 0.00060 0.98664 D28 3.10411 0.00000 0.00000 0.00043 0.00043 3.10453 D29 0.98604 0.00000 0.00000 0.00060 0.00060 0.98664 D30 -1.03413 0.00000 0.00000 0.00052 0.00052 -1.03362 D31 -1.59240 0.00000 0.00000 0.00015 0.00015 -1.59224 D32 2.87100 0.00000 0.00000 0.00004 0.00004 2.87103 D33 0.31505 0.00001 0.00000 0.00052 0.00052 0.31556 D34 1.19470 0.00001 0.00000 0.00018 0.00018 1.19487 D35 -0.62510 0.00001 0.00000 0.00006 0.00006 -0.62503 D36 3.10214 0.00002 0.00000 0.00054 0.00054 3.10268 D37 1.59248 0.00000 0.00000 -0.00024 -0.00024 1.59224 D38 -2.87062 0.00000 0.00000 -0.00042 -0.00042 -2.87103 D39 -0.31517 -0.00001 0.00000 -0.00039 -0.00039 -0.31556 D40 -1.19460 -0.00001 0.00000 -0.00027 -0.00027 -1.19487 D41 0.62548 -0.00002 0.00000 -0.00045 -0.00045 0.62503 D42 -3.10226 -0.00002 0.00000 -0.00042 -0.00042 -3.10268 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000754 0.001800 YES RMS Displacement 0.000243 0.001200 YES Predicted change in Energy=-6.327787D-08 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(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,7) 1.0742 -DE/DX = 0.0 ! ! R5 R(3,8) 1.076 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0207 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0743 -DE/DX = 0.0 ! ! R8 R(4,6) 1.076 -DE/DX = 0.0 ! ! R9 R(4,12) 2.0205 -DE/DX = -0.0001 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R13 R(11,15) 1.0742 -DE/DX = 0.0 ! ! R14 R(11,16) 1.076 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0743 -DE/DX = 0.0 ! ! R16 R(12,14) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1871 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.1891 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.5074 -DE/DX = 0.0 ! ! A4 A(1,3,7) 118.887 -DE/DX = 0.0 ! ! A5 A(1,3,8) 119.0093 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8527 -DE/DX = 0.0 ! ! A7 A(7,3,8) 113.8191 -DE/DX = 0.0 ! ! A8 A(7,3,11) 96.4274 -DE/DX = 0.0 ! ! A9 A(8,3,11) 100.5514 -DE/DX = 0.0 ! ! A10 A(1,4,5) 118.881 -DE/DX = 0.0 ! ! A11 A(1,4,6) 119.0038 -DE/DX = 0.0 ! ! A12 A(1,4,12) 101.8582 -DE/DX = 0.0 ! ! A13 A(5,4,6) 113.8154 -DE/DX = 0.0 ! ! A14 A(5,4,12) 96.4402 -DE/DX = 0.0 ! ! A15 A(6,4,12) 100.5603 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1871 -DE/DX = 0.0 ! ! A17 A(10,9,12) 118.1891 -DE/DX = 0.0 ! ! A18 A(11,9,12) 120.5074 -DE/DX = 0.0 ! ! A19 A(3,11,9) 101.8527 -DE/DX = 0.0 ! ! A20 A(3,11,15) 96.4274 -DE/DX = 0.0 ! ! A21 A(3,11,16) 100.5514 -DE/DX = 0.0 ! ! A22 A(9,11,15) 118.887 -DE/DX = 0.0 ! ! A23 A(9,11,16) 119.0093 -DE/DX = 0.0 ! ! A24 A(15,11,16) 113.8191 -DE/DX = 0.0 ! ! A25 A(4,12,9) 101.8582 -DE/DX = 0.0 ! ! A26 A(4,12,13) 96.4403 -DE/DX = 0.0 ! ! A27 A(4,12,14) 100.5603 -DE/DX = 0.0 ! ! A28 A(9,12,13) 118.881 -DE/DX = 0.0 ! ! A29 A(9,12,14) 119.0038 -DE/DX = 0.0 ! ! A30 A(13,12,14) 113.8154 -DE/DX = 0.0 ! ! D1 D(2,1,3,7) 164.4959 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 18.0509 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -91.2377 -DE/DX = 0.0 ! ! D4 D(4,1,3,7) -35.8154 -DE/DX = 0.0 ! ! D5 D(4,1,3,8) 177.7396 -DE/DX = 0.0 ! ! D6 D(4,1,3,11) 68.451 -DE/DX = 0.0 ! ! D7 D(2,1,4,5) -164.4743 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -18.0581 -DE/DX = 0.0 ! ! D9 D(2,1,4,12) 91.2427 -DE/DX = 0.0 ! ! D10 D(3,1,4,5) 35.8374 -DE/DX = 0.0 ! ! D11 D(3,1,4,6) -177.7464 -DE/DX = 0.0 ! ! D12 D(3,1,4,12) -68.4456 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) -54.9728 -DE/DX = 0.0 ! ! D14 D(1,3,11,15) 66.3845 -DE/DX = 0.0 ! ! D15 D(1,3,11,16) -177.8698 -DE/DX = 0.0 ! ! D16 D(7,3,11,9) 66.3845 -DE/DX = 0.0 ! ! D17 D(7,3,11,15) -172.2583 -DE/DX = 0.0 ! ! D18 D(7,3,11,16) -56.5126 -DE/DX = 0.0 ! ! D19 D(8,3,11,9) -177.8698 -DE/DX = 0.0 ! ! D20 D(8,3,11,15) -56.5126 -DE/DX = 0.0 ! ! D21 D(8,3,11,16) 59.2331 -DE/DX = 0.0 ! ! D22 D(1,4,12,9) 54.9559 -DE/DX = 0.0 ! ! D23 D(1,4,12,13) -66.4005 -DE/DX = 0.0 ! ! D24 D(1,4,12,14) 177.8523 -DE/DX = 0.0 ! ! D25 D(5,4,12,9) -66.4005 -DE/DX = 0.0 ! ! D26 D(5,4,12,13) 172.243 -DE/DX = 0.0 ! ! D27 D(5,4,12,14) 56.4958 -DE/DX = 0.0 ! ! D28 D(6,4,12,9) 177.8523 -DE/DX = 0.0 ! ! D29 D(6,4,12,13) 56.4958 -DE/DX = 0.0 ! ! D30 D(6,4,12,14) -59.2514 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) -91.2377 -DE/DX = 0.0 ! ! D32 D(10,9,11,15) 164.4959 -DE/DX = 0.0 ! ! D33 D(10,9,11,16) 18.0509 -DE/DX = 0.0 ! ! D34 D(12,9,11,3) 68.451 -DE/DX = 0.0 ! ! D35 D(12,9,11,15) -35.8154 -DE/DX = 0.0 ! ! D36 D(12,9,11,16) 177.7396 -DE/DX = 0.0 ! ! D37 D(10,9,12,4) 91.2426 -DE/DX = 0.0 ! ! D38 D(10,9,12,13) -164.4743 -DE/DX = 0.0 ! ! D39 D(10,9,12,14) -18.0581 -DE/DX = 0.0 ! ! D40 D(11,9,12,4) -68.4457 -DE/DX = 0.0 ! ! D41 D(11,9,12,13) 35.8374 -DE/DX = 0.0 ! ! D42 D(11,9,12,14) -177.7464 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RHF|3-21G|C6H10|JS4211|02-Dec-2013 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||JS _CHAIR_ts_bond_opt2freq||0,1|C,1.4054540199,-0.0001022764,-0.311820591 6|H,1.7729497707,-0.0002269718,-1.3229833723|C,0.9829687245,-1.2061646 481,0.2329649687|C,0.9832236297,1.2061771972,0.23283687|H,0.855027816, 1.2783927132,1.2969685248|H,1.2957294859,2.1256255683,-0.2305203349|H, 0.8543835061,-1.2782178771,1.2970447324|H,1.2951213679,-2.125788198,-0 .2302685654|C,-1.4054425999,0.0002309733,0.3118133508|H,-1.7729376456, 0.0001853391,1.3229763958|C,-0.9832458356,-1.2059275558,-0.2329829784| C,-0.9829240321,1.2064141263,-0.2328339208|H,-0.8547115662,1.278607893 3,-1.2969650644|H,-1.2952099035,2.1259332607,0.2305311729|H,-0.8546779 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POINCARE Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 10:11:57 2013.