Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2580. 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 01-Mar-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_freez5ts.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=(ts,modredundant) freq rhf/3-21g geom=connectivity genchk --------------------------------------------------------------- 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.45348 0.00123 0.31434 H 1.8057 0.00014 1.33111 C 1.10535 -1.20912 -0.25248 H 1.38406 -2.12984 0.22454 H 0.92861 -1.27469 -1.30843 C 1.10973 1.20905 -0.25154 H 1.38354 2.13039 0.22695 H 0.92434 1.27586 -1.30572 C -1.4539 0.00027 -0.31417 H -1.80666 -0.00108 -1.33073 C -1.11052 1.20833 0.25145 H -1.38494 2.12954 -0.22692 H -0.92438 1.27491 1.30557 C -1.10424 -1.20963 0.25242 H -1.38199 -2.13043 -0.22502 H -0.92765 -1.27563 1.30848 Add virtual bond connecting atoms C11 and C6 Dist= 4.30D+00. Add virtual bond connecting atoms C14 and C3 Dist= 4.28D+00. The following ModRedundant input section has been read: B 6 11 D B 3 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.3811 estimate D2E/DX2 ! ! R3 R(1,6) 1.3774 estimate D2E/DX2 ! ! R4 R(3,4) 1.0738 estimate D2E/DX2 ! ! R5 R(3,5) 1.0726 estimate D2E/DX2 ! ! R6 R(3,14) 2.2665 calc D2E/DXDY, step= 0.0026 ! ! R7 R(6,7) 1.0737 estimate D2E/DX2 ! ! R8 R(6,8) 1.0724 estimate D2E/DX2 ! ! R9 R(6,11) 2.2765 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.076 estimate D2E/DX2 ! ! R11 R(9,11) 1.3774 estimate D2E/DX2 ! ! R12 R(9,14) 1.381 estimate D2E/DX2 ! ! R13 R(11,12) 1.0737 estimate D2E/DX2 ! ! R14 R(11,13) 1.0725 estimate D2E/DX2 ! ! R15 R(14,15) 1.0738 estimate D2E/DX2 ! ! R16 R(14,16) 1.0728 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.9977 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.0843 estimate D2E/DX2 ! ! A3 A(3,1,6) 122.4768 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.2455 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.9429 estimate D2E/DX2 ! ! A6 A(1,3,14) 98.888 estimate D2E/DX2 ! ! A7 A(4,3,5) 115.3208 estimate D2E/DX2 ! ! A8 A(4,3,14) 98.8526 estimate D2E/DX2 ! ! A9 A(5,3,14) 93.3626 estimate D2E/DX2 ! ! A10 A(1,6,7) 120.3804 estimate D2E/DX2 ! ! A11 A(1,6,8) 120.1063 estimate D2E/DX2 ! ! A12 A(1,6,11) 98.7629 estimate D2E/DX2 ! ! A13 A(7,6,8) 115.3845 estimate D2E/DX2 ! ! A14 A(7,6,11) 98.6573 estimate D2E/DX2 ! ! A15 A(8,6,11) 92.7862 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.0847 estimate D2E/DX2 ! ! A17 A(10,9,14) 118.0023 estimate D2E/DX2 ! ! A18 A(11,9,14) 122.4662 estimate D2E/DX2 ! ! A19 A(6,11,9) 98.7822 estimate D2E/DX2 ! ! A20 A(6,11,12) 98.6593 estimate D2E/DX2 ! ! A21 A(6,11,13) 92.7438 estimate D2E/DX2 ! ! A22 A(9,11,12) 120.3873 estimate D2E/DX2 ! ! A23 A(9,11,13) 120.0872 estimate D2E/DX2 ! ! A24 A(12,11,13) 115.4044 estimate D2E/DX2 ! ! A25 A(3,14,9) 98.9304 estimate D2E/DX2 ! ! A26 A(3,14,15) 98.8186 estimate D2E/DX2 ! ! A27 A(3,14,16) 93.3725 estimate D2E/DX2 ! ! A28 A(9,14,15) 120.2244 estimate D2E/DX2 ! ! A29 A(9,14,16) 119.9655 estimate D2E/DX2 ! ! A30 A(15,14,16) 115.3114 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -13.3823 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -168.5042 estimate D2E/DX2 ! ! D3 D(2,1,3,14) 92.3707 estimate D2E/DX2 ! ! D4 D(6,1,3,4) -179.4093 estimate D2E/DX2 ! ! D5 D(6,1,3,5) 25.4688 estimate D2E/DX2 ! ! D6 D(6,1,3,14) -73.6564 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 12.9334 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 169.0444 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -92.547 estimate D2E/DX2 ! ! D10 D(3,1,6,7) 178.949 estimate D2E/DX2 ! ! D11 D(3,1,6,8) -24.9399 estimate D2E/DX2 ! ! D12 D(3,1,6,11) 73.4686 estimate D2E/DX2 ! ! D13 D(1,3,14,9) 55.0178 estimate D2E/DX2 ! ! D14 D(1,3,14,15) 177.7041 estimate D2E/DX2 ! ! D15 D(1,3,14,16) -66.0295 estimate D2E/DX2 ! ! D16 D(4,3,14,9) 177.724 estimate D2E/DX2 ! ! D17 D(4,3,14,15) -59.5897 estimate D2E/DX2 ! ! D18 D(4,3,14,16) 56.6767 estimate D2E/DX2 ! ! D19 D(5,3,14,9) -65.9973 estimate D2E/DX2 ! ! D20 D(5,3,14,15) 56.6891 estimate D2E/DX2 ! ! D21 D(5,3,14,16) 172.9555 estimate D2E/DX2 ! ! D22 D(1,6,11,9) -54.9148 estimate D2E/DX2 ! ! D23 D(1,6,11,12) -177.6851 estimate D2E/DX2 ! ! D24 D(1,6,11,13) 66.0995 estimate D2E/DX2 ! ! D25 D(7,6,11,9) -177.6719 estimate D2E/DX2 ! ! D26 D(7,6,11,12) 59.5578 estimate D2E/DX2 ! ! D27 D(7,6,11,13) -56.6576 estimate D2E/DX2 ! ! D28 D(8,6,11,9) 66.125 estimate D2E/DX2 ! ! D29 D(8,6,11,12) -56.6454 estimate D2E/DX2 ! ! D30 D(8,6,11,13) -172.8608 estimate D2E/DX2 ! ! D31 D(10,9,11,6) -92.5719 estimate D2E/DX2 ! ! D32 D(10,9,11,12) 12.9256 estimate D2E/DX2 ! ! D33 D(10,9,11,13) 169.0624 estimate D2E/DX2 ! ! D34 D(14,9,11,6) 73.4178 estimate D2E/DX2 ! ! D35 D(14,9,11,12) 178.9153 estimate D2E/DX2 ! ! D36 D(14,9,11,13) -24.9479 estimate D2E/DX2 ! ! D37 D(10,9,14,3) 92.3829 estimate D2E/DX2 ! ! D38 D(10,9,14,15) -13.3499 estimate D2E/DX2 ! ! D39 D(10,9,14,16) -168.4488 estimate D2E/DX2 ! ! D40 D(11,9,14,3) -73.6178 estimate D2E/DX2 ! ! D41 D(11,9,14,15) -179.3505 estimate D2E/DX2 ! ! D42 D(11,9,14,16) 25.5506 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 1.453476 0.001225 0.314344 2 1 0 1.805698 0.000144 1.331110 3 6 0 1.105348 -1.209118 -0.252480 4 1 0 1.384063 -2.129841 0.224539 5 1 0 0.928611 -1.274693 -1.308426 6 6 0 1.109730 1.209052 -0.251536 7 1 0 1.383541 2.130394 0.226954 8 1 0 0.924342 1.275862 -1.305725 9 6 0 -1.453895 0.000273 -0.314170 10 1 0 -1.806657 -0.001081 -1.330726 11 6 0 -1.110522 1.208332 0.251445 12 1 0 -1.384936 2.129539 -0.226921 13 1 0 -0.924382 1.274913 1.305569 14 6 0 -1.104244 -1.209626 0.252423 15 1 0 -1.381989 -2.130434 -0.225017 16 1 0 -0.927647 -1.275629 1.308482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076046 0.000000 3 C 1.381091 2.112004 0.000000 4 H 2.134086 2.437029 1.073759 0.000000 5 H 2.129983 3.059679 1.072641 1.813476 0.000000 6 C 1.377399 2.109644 2.418174 3.383801 2.705329 7 H 2.132109 2.436256 3.385202 4.260236 3.762841 8 H 2.128216 3.058944 2.705035 3.761896 2.550559 9 C 2.974531 3.651287 2.831282 3.589094 2.879309 10 H 3.651674 4.487146 3.331928 4.138981 3.017329 11 C 2.834633 3.336125 3.317843 4.167382 3.571648 12 H 3.588770 4.140281 4.165189 5.100342 4.255696 13 H 2.873851 3.013142 3.566193 4.253222 4.094758 14 C 2.830534 3.330896 2.266544 2.653157 2.563783 15 H 3.588139 4.137903 2.652626 2.802346 2.691643 16 H 2.878960 3.016502 2.563999 2.692325 3.208411 6 7 8 9 10 6 C 0.000000 7 H 1.073684 0.000000 8 H 1.072448 1.813890 0.000000 9 C 2.835003 3.589049 2.875121 0.000000 10 H 3.336823 4.140884 3.014890 1.076025 0.000000 11 C 2.276513 2.659163 2.563203 1.377400 2.109633 12 H 2.659184 2.805435 2.688001 2.132168 2.436345 13 H 2.562524 2.687334 3.199475 2.128062 3.058860 14 C 3.317477 4.164787 3.566600 1.380992 2.111948 15 H 4.166718 5.099715 4.253228 2.133784 2.436613 16 H 3.571863 4.255853 4.095613 2.130226 3.059828 11 12 13 14 15 11 C 0.000000 12 H 1.073667 0.000000 13 H 1.072501 1.814118 0.000000 14 C 2.417966 3.385052 2.704515 0.000000 15 H 3.383500 4.259975 3.761448 1.073769 0.000000 16 H 2.705704 3.763210 2.550546 1.072755 1.813487 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 -1.453476 -0.001225 0.314344 2 1 0 -1.805698 -0.000144 1.331110 3 6 0 -1.105348 1.209118 -0.252480 4 1 0 -1.384063 2.129841 0.224539 5 1 0 -0.928611 1.274693 -1.308426 6 6 0 -1.109730 -1.209052 -0.251536 7 1 0 -1.383541 -2.130394 0.226954 8 1 0 -0.924342 -1.275862 -1.305725 9 6 0 1.453895 -0.000273 -0.314170 10 1 0 1.806657 0.001081 -1.330726 11 6 0 1.110522 -1.208332 0.251445 12 1 0 1.384936 -2.129539 -0.226921 13 1 0 0.924382 -1.274913 1.305569 14 6 0 1.104244 1.209626 0.252423 15 1 0 1.381989 2.130434 -0.225017 16 1 0 0.927647 1.275629 1.308482 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5497338 3.5237606 2.2727575 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1095920288 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=4724366. 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) = -231.611706103 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0023 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17082 -11.16997 -11.16975 -11.16906 -11.15413 Alpha occ. eigenvalues -- -11.15407 -1.08608 -1.04189 -0.93542 -0.88209 Alpha occ. eigenvalues -- -0.75629 -0.74717 -0.65266 -0.63885 -0.60239 Alpha occ. eigenvalues -- -0.58113 -0.52988 -0.51539 -0.50306 -0.49427 Alpha occ. eigenvalues -- -0.47767 -0.31044 -0.28840 Alpha virt. eigenvalues -- 0.14182 0.17718 0.28232 0.28787 0.31309 Alpha virt. eigenvalues -- 0.31471 0.32661 0.32938 0.37615 0.38252 Alpha virt. eigenvalues -- 0.38702 0.38826 0.41692 0.53996 0.54189 Alpha virt. eigenvalues -- 0.58524 0.59017 0.87118 0.88096 0.88391 Alpha virt. eigenvalues -- 0.93086 0.98599 1.00417 1.05245 1.06974 Alpha virt. eigenvalues -- 1.07224 1.07829 1.10828 1.13630 1.17220 Alpha virt. eigenvalues -- 1.23337 1.30228 1.30580 1.31593 1.34125 Alpha virt. eigenvalues -- 1.34859 1.38004 1.40280 1.40669 1.43237 Alpha virt. eigenvalues -- 1.46174 1.51921 1.60490 1.63654 1.66532 Alpha virt. eigenvalues -- 1.75407 1.83711 1.96081 2.20865 2.25088 Alpha virt. eigenvalues -- 2.61539 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.263464 0.405236 0.438468 -0.046510 -0.052056 0.444633 2 H 0.405236 0.462671 -0.040390 -0.002059 0.002165 -0.040512 3 C 0.438468 -0.040390 5.284772 0.390144 0.396836 -0.103638 4 H -0.046510 -0.002059 0.390144 0.470707 -0.023468 0.002958 5 H -0.052056 0.002165 0.396836 -0.023468 0.468577 0.000624 6 C 0.444633 -0.040512 -0.103638 0.002958 0.000624 5.284646 7 H -0.046686 -0.002063 0.002945 -0.000056 -0.000009 0.390465 8 H -0.052121 0.002170 0.000574 -0.000009 0.001800 0.397297 9 C -0.033665 0.000026 -0.030508 0.000379 -0.002887 -0.029912 10 H 0.000025 0.000003 0.000126 -0.000005 0.000222 0.000096 11 C -0.029934 0.000099 -0.015830 0.000102 0.000266 0.091761 12 H 0.000369 -0.000005 0.000099 0.000000 -0.000004 -0.005089 13 H -0.002963 0.000226 0.000263 -0.000004 0.000003 -0.009067 14 C -0.030552 0.000124 0.099932 -0.005490 -0.009273 -0.015850 15 H 0.000380 -0.000005 -0.005501 -0.000003 -0.000155 0.000102 16 H -0.002902 0.000223 -0.009275 -0.000154 0.000400 0.000265 7 8 9 10 11 12 1 C -0.046686 -0.052121 -0.033665 0.000025 -0.029934 0.000369 2 H -0.002063 0.002170 0.000026 0.000003 0.000099 -0.000005 3 C 0.002945 0.000574 -0.030508 0.000126 -0.015830 0.000099 4 H -0.000056 -0.000009 0.000379 -0.000005 0.000102 0.000000 5 H -0.000009 0.001800 -0.002887 0.000222 0.000266 -0.000004 6 C 0.390465 0.397297 -0.029912 0.000096 0.091761 -0.005089 7 H 0.470266 -0.023425 0.000369 -0.000005 -0.005086 -0.000010 8 H -0.023425 0.467894 -0.002950 0.000225 -0.009037 -0.000162 9 C 0.000369 -0.002950 5.263530 0.405256 0.444565 -0.046667 10 H -0.000005 0.000225 0.405256 0.462655 -0.040514 -0.002060 11 C -0.005086 -0.009037 0.444565 -0.040514 5.284641 0.390465 12 H -0.000010 -0.000162 -0.046667 -0.002060 0.390465 0.470192 13 H -0.000162 0.000401 -0.052160 0.002171 0.397304 -0.023397 14 C 0.000099 0.000263 0.438495 -0.040388 -0.103700 0.002945 15 H 0.000000 -0.000004 -0.046555 -0.002065 0.002964 -0.000056 16 H -0.000004 0.000003 -0.052015 0.002164 0.000620 -0.000009 13 14 15 16 1 C -0.002963 -0.030552 0.000380 -0.002902 2 H 0.000226 0.000124 -0.000005 0.000223 3 C 0.000263 0.099932 -0.005501 -0.009275 4 H -0.000004 -0.005490 -0.000003 -0.000154 5 H 0.000003 -0.009273 -0.000155 0.000400 6 C -0.009067 -0.015850 0.000102 0.000265 7 H -0.000162 0.000099 0.000000 -0.000004 8 H 0.000401 0.000263 -0.000004 0.000003 9 C -0.052160 0.438495 -0.046555 -0.052015 10 H 0.002171 -0.040388 -0.002065 0.002164 11 C 0.397304 -0.103700 0.002964 0.000620 12 H -0.023397 0.002945 -0.000056 -0.000009 13 H 0.467912 0.000582 -0.000009 0.001800 14 C 0.000582 5.284770 0.390147 0.396835 15 H -0.000009 0.390147 0.470790 -0.023477 16 H 0.001800 0.396835 -0.023477 0.468606 Mulliken charges: 1 1 C -0.255184 2 H 0.212090 3 C -0.409016 4 H 0.213469 5 H 0.216957 6 C -0.408778 7 H 0.213362 8 H 0.217079 9 C -0.255299 10 H 0.212092 11 C -0.408686 12 H 0.213388 13 H 0.217099 14 C -0.408938 15 H 0.213447 16 H 0.216919 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043094 3 C 0.021410 6 C 0.021662 9 C -0.043207 11 C 0.021801 14 C 0.021428 Electronic spatial extent (au): = 605.5513 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0007 Y= 0.0024 Z= 0.0000 Tot= 0.0025 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8085 YY= -35.6190 ZZ= -36.5151 XY= -0.0043 XZ= -1.8657 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1610 YY= 3.0285 ZZ= 2.1324 XY= -0.0043 XZ= -1.8657 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= -0.0739 ZZZ= 0.0006 XYY= -0.0042 XXY= 0.0902 XXZ= -0.0049 XZZ= -0.0013 YZZ= -0.0007 YYZ= -0.0020 XYZ= 0.0243 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -458.3330 YYYY= -307.7950 ZZZZ= -87.2708 XXXY= -0.0321 XXXZ= -13.7520 YYYX= -0.0186 YYYZ= -0.0007 ZZZX= -2.5581 ZZZY= 0.0024 XXYY= -118.5487 XXZZ= -81.0546 YYZZ= -68.7495 XXYZ= 0.0017 YYXZ= -4.1753 ZZXY= 0.0036 N-N= 2.261095920288D+02 E-N=-9.904601334212D+02 KE= 2.310792331056D+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 -0.000007426 -0.000014387 0.000006490 2 1 0.000020210 0.000016000 -0.000010958 3 6 -0.015326435 0.000057270 0.003549501 4 1 -0.000005734 0.000015177 -0.000003909 5 1 -0.000036547 0.000005256 0.000010547 6 6 -0.012787756 -0.000028583 0.002854896 7 1 -0.000034309 -0.000004661 0.000031308 8 1 0.000012073 -0.000028639 -0.000024820 9 6 0.000096780 0.000094799 -0.000052942 10 1 -0.000014739 0.000009180 -0.000005176 11 6 0.012806060 -0.000040155 -0.002790072 12 1 0.000018817 0.000007613 -0.000010142 13 1 -0.000048379 0.000017748 -0.000016180 14 6 0.015277515 -0.000148573 -0.003470692 15 1 -0.000018137 -0.000000773 0.000036025 16 1 0.000048004 0.000042728 -0.000103878 ------------------------------------------------------------------- Cartesian Forces: Max 0.015326435 RMS 0.004174524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015569956 RMS 0.002185228 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071919 RMS(Int)= 0.00014020 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.452845 0.001197 0.314428 2 1 0 1.805112 0.000073 1.331178 3 6 0 1.104148 -1.209082 -0.252201 4 1 0 1.382582 -2.129846 0.224904 5 1 0 0.927364 -1.274674 -1.308138 6 6 0 1.109618 1.209086 -0.251617 7 1 0 1.383753 2.130389 0.226764 8 1 0 0.924187 1.275881 -1.305799 9 6 0 -1.453265 0.000245 -0.314254 10 1 0 -1.806071 -0.001153 -1.330794 11 6 0 -1.110410 1.208367 0.251526 12 1 0 -1.385148 2.129534 -0.226731 13 1 0 -0.924226 1.274932 1.305643 14 6 0 -1.103044 -1.209589 0.252144 15 1 0 -1.380508 -2.130438 -0.225381 16 1 0 -0.926400 -1.275610 1.308194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076046 0.000000 3 C 1.381098 2.111988 0.000000 4 H 2.134079 2.436991 1.073759 0.000000 5 H 2.129952 3.059642 1.072641 1.813493 0.000000 6 C 1.377392 2.109660 2.418175 3.383792 2.705276 7 H 2.132116 2.436293 3.385212 4.260236 3.762801 8 H 2.128246 3.058981 2.705087 3.761934 2.550558 9 C 2.973334 3.650269 2.829609 3.587479 2.877606 10 H 3.650657 4.486283 3.330440 4.137515 3.015632 11 C 2.833989 3.335549 3.316937 4.166459 3.570793 12 H 3.588437 4.139982 4.164565 5.099668 4.255089 13 H 2.873218 3.012508 3.565321 4.252279 4.093987 14 C 2.828861 3.329410 2.264081 2.650651 2.561499 15 H 3.586524 4.136439 2.650120 2.799540 2.689046 16 H 2.877258 3.014805 2.561715 2.689727 3.206498 6 7 8 9 10 6 C 0.000000 7 H 1.073684 0.000000 8 H 1.072448 1.813873 0.000000 9 C 2.834359 3.588716 2.874488 0.000000 10 H 3.336247 4.140584 3.014257 1.076025 0.000000 11 C 2.276330 2.659246 2.563084 1.377394 2.109649 12 H 2.659267 2.805793 2.688148 2.132175 2.436382 13 H 2.562405 2.687481 3.199416 2.128092 3.058896 14 C 3.316571 4.164164 3.565728 1.380999 2.111932 15 H 4.165794 5.099042 4.252285 2.133777 2.436575 16 H 3.571007 4.255247 4.094842 2.130195 3.059791 11 12 13 14 15 11 C 0.000000 12 H 1.073667 0.000000 13 H 1.072501 1.814102 0.000000 14 C 2.417967 3.385062 2.704567 0.000000 15 H 3.383491 4.259975 3.761486 1.073769 0.000000 16 H 2.705651 3.763170 2.550545 1.072755 1.813504 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 -1.452845 -0.001189 0.314428 2 1 0 -1.805112 -0.000066 1.331178 3 6 0 -1.104150 1.209090 -0.252201 4 1 0 -1.382585 2.129853 0.224904 5 1 0 -0.927366 1.274682 -1.308138 6 6 0 -1.109616 -1.209079 -0.251617 7 1 0 -1.383750 -2.130382 0.226764 8 1 0 -0.924185 -1.275873 -1.305799 9 6 0 1.453265 -0.000234 -0.314254 10 1 0 1.806071 0.001165 -1.330794 11 6 0 1.110411 -1.208356 0.251526 12 1 0 1.385151 -2.129523 -0.226731 13 1 0 0.924228 -1.274922 1.305643 14 6 0 1.103043 1.209600 0.252144 15 1 0 1.380506 2.130449 -0.225381 16 1 0 0.926398 1.275621 1.308194 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5497979 3.5270029 2.2740920 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1476754189 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: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_freez5ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000012 -0.000001 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724366. 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) = -231.611783830 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000110252 0.000253049 0.000000161 2 1 0.000017747 0.000023400 -0.000009281 3 6 -0.015516003 -0.000064401 0.003494283 4 1 0.000032287 0.000013610 -0.000021237 5 1 0.000037301 -0.000005463 -0.000005294 6 6 -0.012608584 -0.000165665 0.002899463 7 1 -0.000048974 -0.000004360 0.000042429 8 1 -0.000001353 -0.000032514 -0.000019571 9 6 -0.000020997 0.000361972 -0.000046661 10 1 -0.000012317 0.000016594 -0.000006846 11 6 0.012627017 -0.000177369 -0.002834564 12 1 0.000033456 0.000007913 -0.000021258 13 1 -0.000034982 0.000013904 -0.000021444 14 6 0.015467271 -0.000270193 -0.003415502 15 1 -0.000056230 -0.000002392 0.000053362 16 1 -0.000025891 0.000031915 -0.000088040 ------------------------------------------------------------------- Cartesian Forces: Max 0.015516003 RMS 0.004181041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015520812 RMS 0.002171855 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071973 RMS(Int)= 0.00014013 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.452843 0.001253 0.314427 2 1 0 1.805110 0.000216 1.331178 3 6 0 1.105236 -1.209155 -0.252561 4 1 0 1.384274 -2.129836 0.224348 5 1 0 0.928455 -1.274712 -1.308500 6 6 0 1.108530 1.209017 -0.251259 7 1 0 1.382058 2.130399 0.227317 8 1 0 0.923094 1.275842 -1.305438 9 6 0 -1.453263 0.000301 -0.314253 10 1 0 -1.806069 -0.001009 -1.330794 11 6 0 -1.109322 1.208297 0.251168 12 1 0 -1.383453 2.129544 -0.227284 13 1 0 -0.923134 1.274895 1.305283 14 6 0 -1.104131 -1.209662 0.252505 15 1 0 -1.382200 -2.130430 -0.224826 16 1 0 -0.927491 -1.275648 1.308557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076046 0.000000 3 C 1.381084 2.112020 0.000000 4 H 2.134094 2.437067 1.073759 0.000000 5 H 2.130015 3.059716 1.072641 1.813459 0.000000 6 C 1.377405 2.109628 2.418174 3.383811 2.705382 7 H 2.132102 2.436219 3.385193 4.260236 3.762880 8 H 2.128186 3.058908 2.704984 3.761859 2.550561 9 C 2.973330 3.650266 2.830637 3.588759 2.878674 10 H 3.650653 4.486280 3.331351 4.138679 3.016693 11 C 2.832958 3.334636 3.316939 4.166758 3.570775 12 H 3.587151 4.138814 4.164267 5.099667 4.254751 13 H 2.872147 3.011444 3.565341 4.252616 4.093988 14 C 2.829889 3.330319 2.266361 2.653238 2.563664 15 H 3.587804 4.137601 2.652707 2.802701 2.691789 16 H 2.878326 3.015866 2.563881 2.692471 3.208352 6 7 8 9 10 6 C 0.000000 7 H 1.073684 0.000000 8 H 1.072448 1.813906 0.000000 9 C 2.833327 3.587430 2.873417 0.000000 10 H 3.335333 4.139416 3.013192 1.076025 0.000000 11 C 2.274050 2.656655 2.560918 1.377407 2.109617 12 H 2.656676 2.802627 2.685402 2.132161 2.436308 13 H 2.560239 2.684736 3.197565 2.128032 3.058824 14 C 3.316573 4.163866 3.565748 1.380985 2.111964 15 H 4.166094 5.099041 4.252622 2.133791 2.436650 16 H 3.570989 4.254909 4.094843 2.130257 3.059866 11 12 13 14 15 11 C 0.000000 12 H 1.073667 0.000000 13 H 1.072501 1.814134 0.000000 14 C 2.417965 3.385043 2.704464 0.000000 15 H 3.383509 4.259975 3.761411 1.073769 0.000000 16 H 2.705757 3.763249 2.550549 1.072755 1.813470 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 -1.452843 -0.001265 0.314427 2 1 0 -1.805110 -0.000229 1.331178 3 6 0 -1.105238 1.209143 -0.252561 4 1 0 -1.384278 2.129824 0.224348 5 1 0 -0.928458 1.274700 -1.308500 6 6 0 -1.108527 -1.209028 -0.251259 7 1 0 -1.382053 -2.130411 0.227317 8 1 0 -0.923091 -1.275854 -1.305438 9 6 0 1.453263 -0.000308 -0.314253 10 1 0 1.806069 0.001004 -1.330794 11 6 0 1.109325 -1.208304 0.251168 12 1 0 1.383458 -2.129551 -0.227284 13 1 0 0.923137 -1.274902 1.305283 14 6 0 1.104129 1.209655 0.252505 15 1 0 1.382195 2.130424 -0.224826 16 1 0 0.927488 1.275641 1.308557 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5497878 3.5270136 2.2740950 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1476369466 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: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_freez5ts.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=4724383. 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) = -231.611772551 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000110704 -0.000278714 -0.000000801 2 1 0.000017422 0.000008678 -0.000009228 3 6 -0.015148010 0.000193141 0.003593638 4 1 -0.000020663 0.000014976 0.000007477 5 1 -0.000049991 0.000009426 0.000015689 6 6 -0.012969152 0.000091122 0.002798501 7 1 0.000001974 -0.000003108 0.000014576 8 1 0.000085753 -0.000018106 -0.000040562 9 6 -0.000020999 -0.000169489 -0.000045657 10 1 -0.000011925 0.000001855 -0.000006916 11 6 0.012987405 0.000079737 -0.002733815 12 1 -0.000017459 0.000009170 0.000006604 13 1 -0.000122181 0.000028248 -0.000000354 14 6 0.015098873 -0.000012884 -0.003514782 15 1 -0.000003225 -0.000000956 0.000024650 16 1 0.000061475 0.000046903 -0.000109021 ------------------------------------------------------------------- Cartesian Forces: Max 0.015148010 RMS 0.004171093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015428011 RMS 0.002170173 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 --- -0.04721 0.00779 0.01431 0.01753 0.02397 Eigenvalues --- 0.02424 0.03596 0.04733 0.05930 0.06013 Eigenvalues --- 0.06089 0.06363 0.06614 0.06966 0.07397 Eigenvalues --- 0.07972 0.07990 0.08016 0.08139 0.08196 Eigenvalues --- 0.08864 0.09368 0.11063 0.13703 0.15316 Eigenvalues --- 0.15583 0.16890 0.22047 0.36476 0.36479 Eigenvalues --- 0.36758 0.36759 0.36768 0.36771 0.36884 Eigenvalues --- 0.36899 0.36916 0.36923 0.44936 0.48284 Eigenvalues --- 0.49268 0.49355 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A25 A12 1 -0.62157 0.62149 -0.11524 -0.11513 0.11319 A19 R2 R12 D1 D38 1 0.11303 -0.08632 -0.08629 0.08521 0.08513 RFO step: Lambda0=5.526674773D-05 Lambda=-1.12918285D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.533 Iteration 1 RMS(Cart)= 0.03420769 RMS(Int)= 0.00201416 Iteration 2 RMS(Cart)= 0.00277424 RMS(Int)= 0.00012948 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00012947 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03343 0.00000 0.00000 0.00017 0.00017 2.03360 R2 2.60988 -0.00004 0.00000 -0.00078 -0.00077 2.60911 R3 2.60291 -0.00005 0.00000 0.00415 0.00415 2.60705 R4 2.02911 -0.00002 0.00000 0.00050 0.00050 2.02962 R5 2.02700 0.00000 0.00000 0.00003 0.00003 2.02702 R6 4.28315 -0.01557 0.00000 -0.19768 -0.19767 4.08548 R7 2.02897 0.00000 0.00000 0.00054 0.00054 2.02951 R8 2.02663 0.00002 0.00000 0.00013 0.00013 2.02677 R9 4.30199 -0.01332 0.00000 -0.21945 -0.21945 4.08253 R10 2.03339 0.00001 0.00000 0.00019 0.00019 2.03358 R11 2.60291 -0.00001 0.00000 0.00419 0.00418 2.60709 R12 2.60970 0.00007 0.00000 -0.00067 -0.00066 2.60903 R13 2.02894 0.00001 0.00000 0.00055 0.00055 2.02949 R14 2.02673 -0.00002 0.00000 0.00007 0.00007 2.02681 R15 2.02913 -0.00001 0.00000 0.00052 0.00052 2.02964 R16 2.02721 -0.00010 0.00000 -0.00010 -0.00010 2.02711 A1 2.05945 0.00001 0.00000 0.00277 0.00273 2.06217 A2 2.06096 0.00002 0.00000 0.00293 0.00288 2.06384 A3 2.13762 -0.00002 0.00000 -0.01245 -0.01284 2.12478 A4 2.09868 -0.00002 0.00000 -0.00559 -0.00572 2.09296 A5 2.09340 -0.00003 0.00000 -0.00336 -0.00366 2.08974 A6 1.72592 0.00027 0.00000 0.01387 0.01404 1.73996 A7 2.01273 0.00002 0.00000 -0.00421 -0.00435 2.00837 A8 1.72530 -0.00016 0.00000 0.00681 0.00676 1.73207 A9 1.62949 -0.00007 0.00000 0.01067 0.01066 1.64015 A10 2.10103 0.00000 0.00000 -0.00599 -0.00619 2.09484 A11 2.09625 0.00003 0.00000 -0.00500 -0.00547 2.09078 A12 1.72374 -0.00022 0.00000 0.01781 0.01795 1.74169 A13 2.01384 0.00000 0.00000 -0.00513 -0.00538 2.00846 A14 1.72189 0.00012 0.00000 0.00628 0.00624 1.72814 A15 1.61943 0.00003 0.00000 0.01589 0.01591 1.63534 A16 2.06097 0.00001 0.00000 0.00293 0.00289 2.06385 A17 2.05953 -0.00002 0.00000 0.00273 0.00269 2.06221 A18 2.13744 0.00001 0.00000 -0.01238 -0.01277 2.12467 A19 1.72407 -0.00025 0.00000 0.01770 0.01784 1.74191 A20 1.72193 0.00013 0.00000 0.00631 0.00627 1.72820 A21 1.61869 0.00007 0.00000 0.01614 0.01616 1.63484 A22 2.10115 0.00000 0.00000 -0.00603 -0.00623 2.09492 A23 2.09592 0.00005 0.00000 -0.00485 -0.00532 2.09059 A24 2.01419 -0.00002 0.00000 -0.00529 -0.00554 2.00864 A25 1.72666 0.00019 0.00000 0.01359 0.01375 1.74041 A26 1.72471 -0.00011 0.00000 0.00700 0.00695 1.73166 A27 1.62966 -0.00005 0.00000 0.01063 0.01063 1.64028 A28 2.09831 0.00002 0.00000 -0.00542 -0.00555 2.09276 A29 2.09379 -0.00005 0.00000 -0.00350 -0.00380 2.09000 A30 2.01256 0.00002 0.00000 -0.00420 -0.00435 2.00822 D1 -0.23356 -0.00007 0.00000 -0.01971 -0.01967 -0.25323 D2 -2.94095 0.00000 0.00000 0.01589 0.01588 -2.92508 D3 1.61217 -0.00008 0.00000 -0.00432 -0.00433 1.60784 D4 -3.13128 -0.00007 0.00000 0.01200 0.01197 -3.11931 D5 0.44451 -0.00001 0.00000 0.04759 0.04752 0.49203 D6 -1.28555 -0.00009 0.00000 0.02739 0.02731 -1.25823 D7 0.22573 -0.00009 0.00000 0.02353 0.02347 0.24921 D8 2.95038 -0.00001 0.00000 -0.02208 -0.02203 2.92836 D9 -1.61525 -0.00010 0.00000 0.00632 0.00633 -1.60892 D10 3.12325 -0.00009 0.00000 -0.00822 -0.00822 3.11503 D11 -0.43528 0.00000 0.00000 -0.05383 -0.05372 -0.48900 D12 1.28227 -0.00009 0.00000 -0.02543 -0.02536 1.25691 D13 0.96024 -0.00004 0.00000 0.00440 0.00429 0.96453 D14 3.10152 0.00000 0.00000 0.00458 0.00454 3.10606 D15 -1.15243 -0.00001 0.00000 0.00344 0.00335 -1.14908 D16 3.10187 -0.00003 0.00000 0.00442 0.00439 3.10626 D17 -1.04004 0.00001 0.00000 0.00461 0.00464 -1.03540 D18 0.98919 0.00001 0.00000 0.00347 0.00345 0.99265 D19 -1.15187 -0.00004 0.00000 0.00326 0.00318 -1.14869 D20 0.98941 0.00000 0.00000 0.00345 0.00343 0.99284 D21 3.01864 -0.00001 0.00000 0.00231 0.00224 3.02088 D22 -0.95844 -0.00006 0.00000 -0.00297 -0.00291 -0.96135 D23 -3.10119 -0.00002 0.00000 -0.00338 -0.00337 -3.10456 D24 1.15365 -0.00003 0.00000 -0.00191 -0.00182 1.15183 D25 -3.10096 -0.00003 0.00000 -0.00344 -0.00342 -3.10438 D26 1.03948 0.00001 0.00000 -0.00385 -0.00388 1.03560 D27 -0.98886 0.00000 0.00000 -0.00238 -0.00234 -0.99120 D28 1.15410 -0.00005 0.00000 -0.00209 -0.00200 1.15210 D29 -0.98865 -0.00002 0.00000 -0.00250 -0.00245 -0.99110 D30 -3.01699 -0.00002 0.00000 -0.00103 -0.00091 -3.01790 D31 -1.61569 -0.00008 0.00000 0.00640 0.00642 -1.60927 D32 0.22559 -0.00009 0.00000 0.02357 0.02352 0.24911 D33 2.95070 -0.00002 0.00000 -0.02224 -0.02219 2.92850 D34 1.28138 -0.00007 0.00000 -0.02513 -0.02506 1.25632 D35 3.12266 -0.00007 0.00000 -0.00796 -0.00796 3.11470 D36 -0.43542 -0.00001 0.00000 -0.05377 -0.05366 -0.48909 D37 1.61239 -0.00007 0.00000 -0.00431 -0.00432 1.60807 D38 -0.23300 -0.00007 0.00000 -0.01979 -0.01975 -0.25275 D39 -2.93999 -0.00003 0.00000 0.01566 0.01565 -2.92434 D40 -1.28487 -0.00009 0.00000 0.02717 0.02710 -1.25777 D41 -3.13026 -0.00009 0.00000 0.01169 0.01166 -3.11859 D42 0.44594 -0.00005 0.00000 0.04713 0.04706 0.49300 Item Value Threshold Converged? Maximum Force 0.015570 0.000450 NO RMS Force 0.002185 0.000300 NO Maximum Displacement 0.107857 0.001800 NO RMS Displacement 0.036236 0.001200 NO Predicted change in Energy=-4.990304D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.421793 0.000465 0.320065 2 1 0 1.779023 -0.000984 1.335175 3 6 0 1.053868 -1.205394 -0.242804 4 1 0 1.339983 -2.126537 0.229601 5 1 0 0.886432 -1.269788 -1.300351 6 6 0 1.052695 1.205768 -0.240549 7 1 0 1.333368 2.127489 0.233862 8 1 0 0.882242 1.271976 -1.297366 9 6 0 -1.422037 -0.000476 -0.319950 10 1 0 -1.779680 -0.002172 -1.334902 11 6 0 -1.053446 1.205079 0.240509 12 1 0 -1.334764 2.126653 -0.233776 13 1 0 -0.882507 1.271181 1.297274 14 6 0 -1.052846 -1.205989 0.242730 15 1 0 -1.338073 -2.127272 -0.229973 16 1 0 -0.885516 -1.270688 1.300322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076134 0.000000 3 C 1.380683 2.113402 0.000000 4 H 2.130496 2.435780 1.074026 0.000000 5 H 2.127416 3.058198 1.072654 1.811210 0.000000 6 C 1.379594 2.113459 2.411164 3.377549 2.697999 7 H 2.130607 2.437601 3.378378 4.254034 3.754338 8 H 2.126955 3.058580 2.697947 3.753804 2.541768 9 C 2.914959 3.603640 2.754611 3.528582 2.810937 10 H 3.603936 4.449009 3.266407 4.085694 2.952320 11 C 2.753950 3.267379 3.238016 4.102230 3.501763 12 H 3.525057 4.084620 4.099778 5.045653 4.196082 13 H 2.807037 2.950183 3.500687 4.198079 4.041450 14 C 2.754151 3.265724 2.161941 2.563827 2.479106 15 H 3.527983 4.084982 2.563475 2.717202 2.613314 16 H 2.810767 2.951801 2.479256 2.613764 3.146950 6 7 8 9 10 6 C 0.000000 7 H 1.073971 0.000000 8 H 1.072520 1.811098 0.000000 9 C 2.754202 3.525223 2.807877 0.000000 10 H 3.267886 4.085040 2.951388 1.076123 0.000000 11 C 2.160382 2.558861 2.473140 1.379614 2.113479 12 H 2.558913 2.708804 2.603231 2.130662 2.437689 13 H 2.472688 2.602732 3.137912 2.126879 3.058545 14 C 3.237813 4.099533 3.500966 1.380642 2.113382 15 H 4.101834 5.045269 4.198096 2.130354 2.435557 16 H 3.501969 4.196236 4.042040 2.127575 3.058279 11 12 13 14 15 11 C 0.000000 12 H 1.073958 0.000000 13 H 1.072540 1.811211 0.000000 14 C 2.411069 3.378319 2.697674 0.000000 15 H 3.377415 4.253929 3.753599 1.074042 0.000000 16 H 2.698301 3.754625 2.541873 1.072701 1.811173 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 -1.426054 -0.000455 0.300448 2 1 0 -1.797235 0.000998 1.310540 3 6 0 -1.050333 1.205390 -0.257276 4 1 0 -1.342872 2.126543 0.211158 5 1 0 -0.868338 1.269791 -1.312415 6 6 0 -1.049342 -1.205773 -0.255049 7 1 0 -1.336582 -2.127484 0.215434 8 1 0 -0.864348 -1.271973 -1.309417 9 6 0 1.426325 0.000318 -0.300324 10 1 0 1.797918 0.002009 -1.310252 11 6 0 1.049972 -1.205224 0.254982 12 1 0 1.337740 -2.126807 -0.215399 13 1 0 0.864485 -1.271332 1.309290 14 6 0 1.049492 1.205844 0.257237 15 1 0 1.341261 2.127118 -0.211475 16 1 0 0.867610 1.270537 1.312424 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5784802 3.7609933 2.3725100 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 229.0002886603 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: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_freez5ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.000005 0.006067 0.000032 Ang= -0.70 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) = -231.616572502 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003600744 -0.000417987 0.000319587 2 1 -0.000128304 0.000091768 -0.000106160 3 6 -0.010784024 -0.000935615 0.002380783 4 1 0.000306133 -0.000372153 -0.000238458 5 1 0.000935807 -0.000249248 -0.000323699 6 6 -0.010698806 0.001363750 0.001978263 7 1 0.000561757 0.000320299 -0.000240373 8 1 0.001232947 0.000213125 -0.000445784 9 6 -0.003537001 -0.000357637 -0.000338630 10 1 0.000136309 0.000089841 0.000096861 11 6 0.010702583 0.001344196 -0.001951322 12 1 -0.000571245 0.000328100 0.000249882 13 1 -0.001257846 0.000238717 0.000431119 14 6 0.010748705 -0.001060192 -0.002354054 15 1 -0.000326212 -0.000373205 0.000257346 16 1 -0.000921547 -0.000223760 0.000284638 ------------------------------------------------------------------- Cartesian Forces: Max 0.010784024 RMS 0.003287253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008073915 RMS 0.001278322 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 --- -0.04724 0.00806 0.01389 0.01781 0.02405 Eigenvalues --- 0.02440 0.03591 0.04687 0.06028 0.06113 Eigenvalues --- 0.06120 0.06313 0.06740 0.07163 0.07288 Eigenvalues --- 0.07911 0.07992 0.08018 0.08219 0.08271 Eigenvalues --- 0.08971 0.09292 0.11186 0.13907 0.15155 Eigenvalues --- 0.15461 0.16900 0.22057 0.36476 0.36479 Eigenvalues --- 0.36758 0.36760 0.36769 0.36772 0.36885 Eigenvalues --- 0.36899 0.36916 0.36923 0.44775 0.48146 Eigenvalues --- 0.49267 0.49441 Eigenvectors required to have negative eigenvalues: R9 R6 A12 A19 A6 1 0.63031 -0.61337 -0.11394 -0.11378 0.11367 A25 R2 R12 R3 R11 1 0.11357 0.08564 0.08561 -0.08512 -0.08511 RFO step: Lambda0=1.546068618D-06 Lambda=-5.11952129D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.744 Iteration 1 RMS(Cart)= 0.02973064 RMS(Int)= 0.00073949 Iteration 2 RMS(Cart)= 0.00081289 RMS(Int)= 0.00032138 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00032138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03360 -0.00014 0.00000 -0.00053 -0.00053 2.03307 R2 2.60911 0.00183 0.00000 0.00801 0.00803 2.61714 R3 2.60705 0.00222 0.00000 0.01027 0.01026 2.61732 R4 2.02962 0.00030 0.00000 0.00199 0.00199 2.03161 R5 2.02702 0.00019 0.00000 0.00101 0.00101 2.02803 R6 4.08548 -0.00807 0.00000 -0.20536 -0.20534 3.88013 R7 2.02951 0.00032 0.00000 0.00204 0.00204 2.03155 R8 2.02677 0.00026 0.00000 0.00127 0.00127 2.02804 R9 4.08253 -0.00726 0.00000 -0.20106 -0.20108 3.88145 R10 2.03358 -0.00014 0.00000 -0.00052 -0.00052 2.03306 R11 2.60709 0.00222 0.00000 0.01024 0.01023 2.61732 R12 2.60903 0.00188 0.00000 0.00807 0.00808 2.61711 R13 2.02949 0.00032 0.00000 0.00206 0.00206 2.03155 R14 2.02681 0.00024 0.00000 0.00124 0.00124 2.02805 R15 2.02964 0.00029 0.00000 0.00197 0.00197 2.03162 R16 2.02711 0.00015 0.00000 0.00095 0.00095 2.02806 A1 2.06217 0.00005 0.00000 0.00152 0.00141 2.06358 A2 2.06384 -0.00012 0.00000 -0.00036 -0.00046 2.06337 A3 2.12478 -0.00003 0.00000 -0.01278 -0.01367 2.11112 A4 2.09296 0.00003 0.00000 -0.00590 -0.00632 2.08664 A5 2.08974 -0.00018 0.00000 -0.00830 -0.00920 2.08054 A6 1.73996 0.00031 0.00000 0.02400 0.02425 1.76421 A7 2.00837 -0.00021 0.00000 -0.01138 -0.01186 1.99651 A8 1.73207 0.00010 0.00000 0.01033 0.01023 1.74230 A9 1.64015 0.00037 0.00000 0.02185 0.02189 1.66204 A10 2.09484 -0.00006 0.00000 -0.00760 -0.00812 2.08672 A11 2.09078 -0.00019 0.00000 -0.00959 -0.01066 2.08012 A12 1.74169 0.00005 0.00000 0.02237 0.02258 1.76427 A13 2.00846 -0.00021 0.00000 -0.01143 -0.01215 1.99630 A14 1.72814 0.00035 0.00000 0.01422 0.01416 1.74230 A15 1.63534 0.00064 0.00000 0.02762 0.02771 1.66305 A16 2.06385 -0.00013 0.00000 -0.00037 -0.00047 2.06339 A17 2.06221 0.00003 0.00000 0.00149 0.00139 2.06360 A18 2.12467 0.00000 0.00000 -0.01268 -0.01357 2.11110 A19 1.74191 0.00003 0.00000 0.02221 0.02243 1.76434 A20 1.72820 0.00035 0.00000 0.01422 0.01416 1.74236 A21 1.63484 0.00067 0.00000 0.02799 0.02807 1.66292 A22 2.09492 -0.00006 0.00000 -0.00767 -0.00819 2.08673 A23 2.09059 -0.00018 0.00000 -0.00945 -0.01053 2.08007 A24 2.00864 -0.00022 0.00000 -0.01157 -0.01230 1.99634 A25 1.74041 0.00026 0.00000 0.02365 0.02390 1.76431 A26 1.73166 0.00013 0.00000 0.01062 0.01052 1.74218 A27 1.64028 0.00038 0.00000 0.02179 0.02184 1.66212 A28 2.09276 0.00005 0.00000 -0.00579 -0.00621 2.08656 A29 2.09000 -0.00019 0.00000 -0.00845 -0.00934 2.08066 A30 2.00822 -0.00021 0.00000 -0.01130 -0.01178 1.99643 D1 -0.25323 -0.00045 0.00000 -0.03398 -0.03388 -0.28711 D2 -2.92508 0.00046 0.00000 0.03030 0.03017 -2.89491 D3 1.60784 -0.00012 0.00000 -0.00795 -0.00794 1.59991 D4 -3.11931 -0.00001 0.00000 0.01436 0.01437 -3.10494 D5 0.49203 0.00090 0.00000 0.07865 0.07842 0.57045 D6 -1.25823 0.00032 0.00000 0.04039 0.04031 -1.21792 D7 0.24921 0.00054 0.00000 0.03737 0.03719 0.28639 D8 2.92836 -0.00063 0.00000 -0.03552 -0.03534 2.89301 D9 -1.60892 0.00011 0.00000 0.00825 0.00822 -1.60070 D10 3.11503 0.00013 0.00000 -0.01073 -0.01077 3.10426 D11 -0.48900 -0.00105 0.00000 -0.08362 -0.08330 -0.57231 D12 1.25691 -0.00031 0.00000 -0.03985 -0.03974 1.21716 D13 0.96453 -0.00014 0.00000 -0.00240 -0.00257 0.96196 D14 3.10606 0.00003 0.00000 0.00190 0.00186 3.10792 D15 -1.14908 -0.00009 0.00000 -0.00333 -0.00352 -1.15260 D16 3.10626 0.00001 0.00000 0.00180 0.00176 3.10801 D17 -1.03540 0.00018 0.00000 0.00610 0.00618 -1.02922 D18 0.99265 0.00007 0.00000 0.00087 0.00080 0.99345 D19 -1.14869 -0.00011 0.00000 -0.00354 -0.00374 -1.15243 D20 0.99284 0.00006 0.00000 0.00076 0.00069 0.99353 D21 3.02088 -0.00005 0.00000 -0.00446 -0.00469 3.01619 D22 -0.96135 0.00004 0.00000 0.00078 0.00093 -0.96042 D23 -3.10456 -0.00001 0.00000 -0.00215 -0.00208 -3.10663 D24 1.15183 0.00002 0.00000 0.00175 0.00193 1.15376 D25 -3.10438 -0.00002 0.00000 -0.00226 -0.00220 -3.10658 D26 1.03560 -0.00008 0.00000 -0.00518 -0.00520 1.03039 D27 -0.99120 -0.00004 0.00000 -0.00129 -0.00120 -0.99240 D28 1.15210 0.00001 0.00000 0.00155 0.00173 1.15384 D29 -0.99110 -0.00005 0.00000 -0.00137 -0.00127 -0.99238 D30 -3.01790 -0.00001 0.00000 0.00252 0.00273 -3.01517 D31 -1.60927 0.00012 0.00000 0.00843 0.00840 -1.60087 D32 0.24911 0.00054 0.00000 0.03742 0.03724 0.28635 D33 2.92850 -0.00064 0.00000 -0.03571 -0.03553 2.89297 D34 1.25632 -0.00029 0.00000 -0.03941 -0.03931 1.21702 D35 3.11470 0.00014 0.00000 -0.01042 -0.01046 3.10424 D36 -0.48909 -0.00105 0.00000 -0.08355 -0.08323 -0.57232 D37 1.60807 -0.00012 0.00000 -0.00803 -0.00801 1.60006 D38 -0.25275 -0.00046 0.00000 -0.03421 -0.03411 -0.28686 D39 -2.92434 0.00044 0.00000 0.02992 0.02978 -2.89456 D40 -1.25777 0.00031 0.00000 0.04005 0.03998 -1.21779 D41 -3.11859 -0.00002 0.00000 0.01387 0.01388 -3.10471 D42 0.49300 0.00087 0.00000 0.07800 0.07777 0.57078 Item Value Threshold Converged? Maximum Force 0.008074 0.000450 NO RMS Force 0.001278 0.000300 NO Maximum Displacement 0.100293 0.001800 NO RMS Displacement 0.030359 0.001200 NO Predicted change in Energy=-2.724048D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.401215 0.000223 0.321841 2 1 0 1.763292 0.000085 1.334935 3 6 0 1.000795 -1.204799 -0.230986 4 1 0 1.297148 -2.126849 0.235699 5 1 0 0.856160 -1.271695 -1.292275 6 6 0 1.000462 1.205548 -0.230318 7 1 0 1.296003 2.127411 0.237188 8 1 0 0.857592 1.273059 -1.291812 9 6 0 -1.401202 -0.000720 -0.321818 10 1 0 -1.763462 -0.001059 -1.334842 11 6 0 -1.001190 1.204854 0.230346 12 1 0 -1.297418 2.126541 -0.237065 13 1 0 -0.858224 1.272357 1.291834 14 6 0 -0.999858 -1.205470 0.230896 15 1 0 -1.295507 -2.127668 -0.235959 16 1 0 -0.855268 -1.272508 1.292200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075853 0.000000 3 C 1.384930 2.117842 0.000000 4 H 2.131358 2.439151 1.075080 0.000000 5 H 2.126083 3.056558 1.073187 1.805675 0.000000 6 C 1.385024 2.117798 2.410347 3.377879 2.699131 7 H 2.131470 2.439042 3.377862 4.254261 3.753217 8 H 2.125915 3.056232 2.699192 3.753115 2.544754 9 C 2.875385 3.571954 2.688428 3.480280 2.766378 10 H 3.572083 4.423314 3.210702 4.043874 2.911828 11 C 2.689062 3.211533 3.166575 4.047546 3.449842 12 H 3.480837 4.044867 4.047178 5.004659 4.159252 13 H 2.768443 2.914255 3.451266 4.161208 4.011101 14 C 2.688330 3.210493 2.053278 2.474915 2.401924 15 H 3.480139 4.043673 2.474816 2.635208 2.545223 16 H 2.766433 2.911730 2.402009 2.545386 3.099757 6 7 8 9 10 6 C 0.000000 7 H 1.075052 0.000000 8 H 1.073191 1.805537 0.000000 9 C 2.689135 3.480854 2.768673 0.000000 10 H 3.211721 4.044996 2.914644 1.075848 0.000000 11 C 2.053977 2.475531 2.403473 1.385029 2.117805 12 H 2.475586 2.636427 2.546564 2.131478 2.439056 13 H 2.403357 2.546388 3.101492 2.125894 3.056219 14 C 3.166545 4.047112 3.451357 1.384916 2.117837 15 H 4.047448 5.004546 4.161202 2.131302 2.439055 16 H 3.450008 4.159383 4.011348 2.126157 3.056591 11 12 13 14 15 11 C 0.000000 12 H 1.075050 0.000000 13 H 1.073198 1.805562 0.000000 14 C 2.410324 3.377844 2.699125 0.000000 15 H 3.377834 4.254210 3.753070 1.075086 0.000000 16 H 2.699287 3.753357 2.544867 1.073204 1.805652 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 -1.409439 0.000127 0.283495 2 1 0 -1.799026 0.000344 1.286332 3 6 0 -0.993730 1.205046 -0.258157 4 1 0 -1.302436 2.127171 0.200300 5 1 0 -0.820169 1.271928 -1.315102 6 6 0 -0.994124 -1.205301 -0.257566 7 1 0 -1.302583 -2.127090 0.201668 8 1 0 -0.822362 -1.272825 -1.314769 9 6 0 1.409498 0.000261 -0.283456 10 1 0 1.799265 0.000521 -1.286218 11 6 0 0.994213 -1.205210 0.257544 12 1 0 1.302814 -2.126972 -0.201642 13 1 0 0.822316 -1.272700 1.314734 14 6 0 0.993576 1.205114 0.258144 15 1 0 1.302124 2.127237 -0.200437 16 1 0 0.820099 1.272165 1.315110 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5921579 3.9867058 2.4571086 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 231.4186720532 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: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_freez5ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.000003 0.006312 0.000115 Ang= -0.72 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) = -231.619007735 A.U. after 12 cycles NFock= 12 Conv=0.20D-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 0.004071552 0.000114256 0.000551890 2 1 -0.000135595 -0.000021595 0.000088060 3 6 -0.004358482 -0.000658251 0.000331922 4 1 0.000746918 -0.000065602 -0.000195914 5 1 0.001331959 -0.000343972 -0.000542903 6 6 -0.004321339 0.000552588 0.000351659 7 1 0.000757526 0.000072311 -0.000166065 8 1 0.001190035 0.000355624 -0.000530704 9 6 -0.004060152 0.000130769 -0.000551323 10 1 0.000141715 -0.000022267 -0.000093016 11 6 0.004317369 0.000550098 -0.000341842 12 1 -0.000756781 0.000074132 0.000167715 13 1 -0.001196182 0.000361309 0.000525884 14 6 0.004348771 -0.000701328 -0.000325397 15 1 -0.000753194 -0.000066115 0.000201446 16 1 -0.001324121 -0.000331958 0.000528589 ------------------------------------------------------------------- Cartesian Forces: Max 0.004358482 RMS 0.001590247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001648658 RMS 0.000526145 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 --- -0.04699 0.00830 0.01421 0.01875 0.02419 Eigenvalues --- 0.02477 0.03581 0.04601 0.06038 0.06189 Eigenvalues --- 0.06216 0.06298 0.06957 0.07135 0.07273 Eigenvalues --- 0.07807 0.08006 0.08011 0.08336 0.08420 Eigenvalues --- 0.09141 0.09377 0.11385 0.14249 0.14913 Eigenvalues --- 0.15256 0.16947 0.22069 0.36477 0.36479 Eigenvalues --- 0.36758 0.36760 0.36769 0.36772 0.36886 Eigenvalues --- 0.36900 0.36917 0.36925 0.44661 0.48036 Eigenvalues --- 0.49267 0.49476 Eigenvectors required to have negative eigenvalues: R9 R6 A12 A19 A6 1 -0.63368 0.61218 0.11372 0.11357 -0.11260 A25 R2 R12 R3 R11 1 -0.11250 -0.08559 -0.08557 0.08536 0.08534 RFO step: Lambda0=6.322030899D-08 Lambda=-6.46326799D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00815044 RMS(Int)= 0.00024998 Iteration 2 RMS(Cart)= 0.00018283 RMS(Int)= 0.00018319 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00018319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00004 0.00000 0.00007 0.00007 2.03314 R2 2.61714 0.00163 0.00000 0.00673 0.00673 2.62387 R3 2.61732 0.00155 0.00000 0.00656 0.00656 2.62388 R4 2.03161 0.00018 0.00000 0.00115 0.00115 2.03276 R5 2.02803 0.00038 0.00000 0.00169 0.00169 2.02972 R6 3.88013 -0.00028 0.00000 -0.06849 -0.06849 3.81164 R7 2.03155 0.00020 0.00000 0.00123 0.00123 2.03279 R8 2.02804 0.00039 0.00000 0.00175 0.00175 2.02979 R9 3.88145 -0.00039 0.00000 -0.06409 -0.06409 3.81736 R10 2.03306 0.00004 0.00000 0.00008 0.00008 2.03314 R11 2.61732 0.00155 0.00000 0.00655 0.00655 2.62388 R12 2.61711 0.00165 0.00000 0.00676 0.00676 2.62387 R13 2.03155 0.00020 0.00000 0.00124 0.00124 2.03279 R14 2.02805 0.00038 0.00000 0.00174 0.00174 2.02979 R15 2.03162 0.00018 0.00000 0.00115 0.00115 2.03277 R16 2.02806 0.00037 0.00000 0.00166 0.00166 2.02972 A1 2.06358 0.00012 0.00000 -0.00033 -0.00040 2.06318 A2 2.06337 0.00014 0.00000 -0.00038 -0.00045 2.06292 A3 2.11112 -0.00040 0.00000 -0.00921 -0.00963 2.10148 A4 2.08664 -0.00036 0.00000 -0.00868 -0.00897 2.07766 A5 2.08054 -0.00010 0.00000 -0.00617 -0.00675 2.07379 A6 1.76421 0.00023 0.00000 0.01638 0.01648 1.78069 A7 1.99651 -0.00019 0.00000 -0.00980 -0.01020 1.98631 A8 1.74230 0.00041 0.00000 0.01087 0.01088 1.75318 A9 1.66204 0.00065 0.00000 0.02097 0.02099 1.68303 A10 2.08672 -0.00038 0.00000 -0.00908 -0.00936 2.07736 A11 2.08012 -0.00006 0.00000 -0.00557 -0.00611 2.07400 A12 1.76427 0.00026 0.00000 0.01508 0.01518 1.77945 A13 1.99630 -0.00018 0.00000 -0.00943 -0.00983 1.98647 A14 1.74230 0.00040 0.00000 0.01175 0.01177 1.75407 A15 1.66305 0.00056 0.00000 0.02026 0.02028 1.68332 A16 2.06339 0.00014 0.00000 -0.00039 -0.00046 2.06293 A17 2.06360 0.00011 0.00000 -0.00035 -0.00042 2.06318 A18 2.11110 -0.00039 0.00000 -0.00917 -0.00960 2.10150 A19 1.76434 0.00025 0.00000 0.01499 0.01510 1.77944 A20 1.74236 0.00040 0.00000 0.01171 0.01172 1.75409 A21 1.66292 0.00057 0.00000 0.02041 0.02042 1.68334 A22 2.08673 -0.00038 0.00000 -0.00910 -0.00937 2.07736 A23 2.08007 -0.00005 0.00000 -0.00552 -0.00606 2.07401 A24 1.99634 -0.00018 0.00000 -0.00948 -0.00988 1.98646 A25 1.76431 0.00022 0.00000 0.01625 0.01635 1.78066 A26 1.74218 0.00042 0.00000 0.01100 0.01101 1.75320 A27 1.66212 0.00065 0.00000 0.02089 0.02091 1.68303 A28 2.08656 -0.00035 0.00000 -0.00860 -0.00889 2.07766 A29 2.08066 -0.00010 0.00000 -0.00628 -0.00686 2.07380 A30 1.99643 -0.00019 0.00000 -0.00972 -0.01013 1.98630 D1 -0.28711 -0.00067 0.00000 -0.02819 -0.02807 -0.31519 D2 -2.89491 0.00072 0.00000 0.02548 0.02537 -2.86954 D3 1.59991 -0.00016 0.00000 -0.00757 -0.00757 1.59234 D4 -3.10494 -0.00021 0.00000 0.00633 0.00640 -3.09854 D5 0.57045 0.00118 0.00000 0.06000 0.05984 0.63029 D6 -1.21792 0.00030 0.00000 0.02695 0.02690 -1.19102 D7 0.28639 0.00068 0.00000 0.02862 0.02850 0.31490 D8 2.89301 -0.00064 0.00000 -0.02365 -0.02355 2.86946 D9 -1.60070 0.00017 0.00000 0.00794 0.00795 -1.59276 D10 3.10426 0.00022 0.00000 -0.00589 -0.00595 3.09831 D11 -0.57231 -0.00110 0.00000 -0.05816 -0.05801 -0.63032 D12 1.21716 -0.00029 0.00000 -0.02657 -0.02651 1.19065 D13 0.96196 0.00023 0.00000 -0.00272 -0.00276 0.95920 D14 3.10792 0.00007 0.00000 -0.00272 -0.00274 3.10519 D15 -1.15260 0.00011 0.00000 -0.00576 -0.00584 -1.15844 D16 3.10801 0.00007 0.00000 -0.00281 -0.00282 3.10519 D17 -1.02922 -0.00009 0.00000 -0.00281 -0.00280 -1.03201 D18 0.99345 -0.00005 0.00000 -0.00585 -0.00590 0.98755 D19 -1.15243 0.00010 0.00000 -0.00592 -0.00601 -1.15844 D20 0.99353 -0.00006 0.00000 -0.00593 -0.00598 0.98755 D21 3.01619 -0.00002 0.00000 -0.00897 -0.00909 3.00710 D22 -0.96042 -0.00027 0.00000 0.00089 0.00095 -0.95947 D23 -3.10663 -0.00008 0.00000 0.00159 0.00162 -3.10502 D24 1.15376 -0.00010 0.00000 0.00434 0.00441 1.15818 D25 -3.10658 -0.00008 0.00000 0.00153 0.00156 -3.10502 D26 1.03039 0.00010 0.00000 0.00224 0.00223 1.03262 D27 -0.99240 0.00008 0.00000 0.00498 0.00502 -0.98737 D28 1.15384 -0.00011 0.00000 0.00425 0.00433 1.15817 D29 -0.99238 0.00008 0.00000 0.00496 0.00500 -0.98738 D30 -3.01517 0.00006 0.00000 0.00770 0.00779 -3.00737 D31 -1.60087 0.00017 0.00000 0.00808 0.00809 -1.59279 D32 0.28635 0.00068 0.00000 0.02865 0.02853 0.31488 D33 2.89297 -0.00064 0.00000 -0.02365 -0.02356 2.86942 D34 1.21702 -0.00029 0.00000 -0.02640 -0.02634 1.19068 D35 3.10424 0.00022 0.00000 -0.00583 -0.00589 3.09835 D36 -0.57232 -0.00110 0.00000 -0.05813 -0.05798 -0.63030 D37 1.60006 -0.00016 0.00000 -0.00768 -0.00768 1.59238 D38 -0.28686 -0.00068 0.00000 -0.02841 -0.02829 -0.31515 D39 -2.89456 0.00071 0.00000 0.02516 0.02505 -2.86951 D40 -1.21779 0.00030 0.00000 0.02681 0.02675 -1.19104 D41 -3.10471 -0.00022 0.00000 0.00608 0.00615 -3.09856 D42 0.57078 0.00117 0.00000 0.05965 0.05949 0.63026 Item Value Threshold Converged? Maximum Force 0.001649 0.000450 NO RMS Force 0.000526 0.000300 NO Maximum Displacement 0.033315 0.001800 NO RMS Displacement 0.008178 0.001200 NO Predicted change in Energy=-3.310110D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405474 0.000375 0.318915 2 1 0 1.768330 0.000635 1.331770 3 6 0 0.983166 -1.204556 -0.226712 4 1 0 1.290903 -2.124583 0.238000 5 1 0 0.861074 -1.276270 -1.291420 6 6 0 0.983757 1.205294 -0.227207 7 1 0 1.291936 2.125200 0.237488 8 1 0 0.861656 1.276863 -1.291961 9 6 0 -1.405380 -0.000570 -0.318936 10 1 0 -1.768258 -0.000484 -1.331783 11 6 0 -0.984513 1.204600 0.227285 12 1 0 -1.293347 2.124325 -0.237336 13 1 0 -0.862475 1.276181 1.292047 14 6 0 -0.982270 -1.205259 0.226601 15 1 0 -1.289383 -2.125459 -0.238189 16 1 0 -0.860134 -1.276981 1.291303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075891 0.000000 3 C 1.388493 2.120811 0.000000 4 H 2.129583 2.437381 1.075691 0.000000 5 H 2.125881 3.055279 1.074081 1.800976 0.000000 6 C 1.388496 2.120652 2.409850 3.376216 2.702916 7 H 2.129413 2.436838 3.376106 4.249783 3.754090 8 H 2.126049 3.055288 2.703139 3.754314 2.553133 9 C 2.882317 3.577327 2.676423 3.477291 2.776680 10 H 3.577342 4.427412 3.200203 4.041594 2.922780 11 C 2.677795 3.201181 3.143549 4.032504 3.444905 12 H 3.479110 4.043021 4.032873 4.995749 4.161330 13 H 2.778175 2.923992 3.444862 4.160919 4.019941 14 C 2.676452 3.200216 2.017035 2.452061 2.389005 15 H 3.477324 4.041616 2.452075 2.623858 2.540646 16 H 2.776716 2.922801 2.389010 2.540637 3.103710 6 7 8 9 10 6 C 0.000000 7 H 1.075706 0.000000 8 H 1.074120 1.801119 0.000000 9 C 2.677779 3.479083 2.778141 0.000000 10 H 3.201184 4.043010 2.923978 1.075890 0.000000 11 C 2.020062 2.455571 2.392001 1.388496 2.120655 12 H 2.455590 2.628525 2.544496 2.129410 2.436836 13 H 2.392014 2.544487 3.106401 2.126054 3.055291 14 C 3.143559 4.032875 3.444855 1.388491 2.120807 15 H 4.032517 4.995755 4.160913 2.129584 2.437373 16 H 3.444923 4.161341 4.019942 2.125885 3.055276 11 12 13 14 15 11 C 0.000000 12 H 1.075707 0.000000 13 H 1.074121 1.801114 0.000000 14 C 2.409859 3.376112 2.703158 0.000000 15 H 3.376226 4.249785 3.754334 1.075693 0.000000 16 H 2.702933 3.754103 2.553162 1.074081 1.800976 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 -1.414432 0.000125 0.276311 2 1 0 -1.807728 -0.000035 1.277739 3 6 0 -0.975368 1.204915 -0.256247 4 1 0 -1.296655 2.125042 0.199001 5 1 0 -0.821133 1.276622 -1.316775 6 6 0 -0.976867 -1.204934 -0.256879 7 1 0 -1.299299 -2.124740 0.198245 8 1 0 -0.822676 -1.276510 -1.317462 9 6 0 1.414413 0.000015 -0.276315 10 1 0 1.807729 -0.000171 -1.277734 11 6 0 0.976771 -1.205014 0.256880 12 1 0 1.299151 -2.124840 -0.198243 13 1 0 0.822588 -1.276589 1.317464 14 6 0 0.975472 1.204845 0.256249 15 1 0 1.296842 2.124945 -0.199003 16 1 0 0.821248 1.276573 1.316777 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5994798 4.0337911 2.4733525 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 231.8626970033 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: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_freez5ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000003 0.001858 0.000044 Ang= -0.21 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) = -231.619311834 A.U. after 11 cycles NFock= 11 Conv=0.42D-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 -0.000311665 0.000406095 0.000910010 2 1 -0.000031979 -0.000014003 0.000007326 3 6 -0.000270516 -0.000952882 -0.000592751 4 1 0.000268440 -0.000185882 0.000023587 5 1 0.000007575 -0.000083621 -0.000171203 6 6 0.000265059 0.000555203 -0.000413664 7 1 0.000138788 0.000200638 0.000040898 8 1 -0.000159740 0.000073956 -0.000097787 9 6 0.000303198 0.000406301 -0.000906949 10 1 0.000033577 -0.000013206 -0.000008200 11 6 -0.000266194 0.000553869 0.000413577 12 1 -0.000137132 0.000199807 -0.000041881 13 1 0.000160872 0.000072459 0.000097325 14 6 0.000274016 -0.000951739 0.000591827 15 1 -0.000267182 -0.000184208 -0.000023559 16 1 -0.000007117 -0.000082786 0.000171444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000952882 RMS 0.000365800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001242289 RMS 0.000254574 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 --- -0.04676 0.00833 0.01480 0.02014 0.02430 Eigenvalues --- 0.02515 0.03584 0.04539 0.06039 0.06145 Eigenvalues --- 0.06243 0.06324 0.07045 0.07126 0.07250 Eigenvalues --- 0.07721 0.08009 0.08019 0.08406 0.08418 Eigenvalues --- 0.09262 0.09354 0.11537 0.14473 0.14732 Eigenvalues --- 0.15091 0.16979 0.22077 0.36477 0.36479 Eigenvalues --- 0.36758 0.36761 0.36769 0.36773 0.36886 Eigenvalues --- 0.36900 0.36917 0.36925 0.44692 0.48016 Eigenvalues --- 0.49267 0.49470 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A25 A12 1 -0.62976 0.61804 -0.11321 -0.11311 0.11244 A19 R2 R12 R3 R11 1 0.11229 -0.08604 -0.08601 0.08507 0.08506 RFO step: Lambda0=4.495020186D-07 Lambda=-2.31394295D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00199470 RMS(Int)= 0.00000290 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000203 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03314 0.00000 0.00000 -0.00001 -0.00001 2.03313 R2 2.62387 0.00124 0.00000 0.00186 0.00186 2.62573 R3 2.62388 0.00079 0.00000 0.00165 0.00165 2.62553 R4 2.03276 0.00025 0.00000 0.00059 0.00059 2.03335 R5 2.02972 0.00017 0.00000 0.00040 0.00040 2.03012 R6 3.81164 -0.00002 0.00000 0.00486 0.00486 3.81650 R7 2.03279 0.00023 0.00000 0.00055 0.00055 2.03334 R8 2.02979 0.00012 0.00000 0.00028 0.00028 2.03007 R9 3.81736 -0.00001 0.00000 0.00002 0.00002 3.81738 R10 2.03314 0.00000 0.00000 -0.00001 -0.00001 2.03313 R11 2.62388 0.00079 0.00000 0.00165 0.00165 2.62553 R12 2.62387 0.00124 0.00000 0.00186 0.00186 2.62573 R13 2.03279 0.00023 0.00000 0.00055 0.00055 2.03334 R14 2.02979 0.00012 0.00000 0.00027 0.00027 2.03007 R15 2.03277 0.00024 0.00000 0.00059 0.00059 2.03335 R16 2.02972 0.00017 0.00000 0.00040 0.00040 2.03012 A1 2.06318 -0.00010 0.00000 -0.00068 -0.00068 2.06250 A2 2.06292 -0.00006 0.00000 -0.00046 -0.00046 2.06246 A3 2.10148 0.00023 0.00000 0.00239 0.00238 2.10386 A4 2.07766 0.00006 0.00000 -0.00015 -0.00015 2.07751 A5 2.07379 -0.00004 0.00000 0.00099 0.00099 2.07477 A6 1.78069 -0.00020 0.00000 -0.00295 -0.00294 1.77774 A7 1.98631 -0.00006 0.00000 -0.00013 -0.00013 1.98618 A8 1.75318 0.00011 0.00000 0.00154 0.00153 1.75471 A9 1.68303 0.00017 0.00000 0.00031 0.00031 1.68334 A10 2.07736 0.00008 0.00000 0.00026 0.00026 2.07762 A11 2.07400 0.00000 0.00000 0.00101 0.00101 2.07501 A12 1.77945 -0.00012 0.00000 -0.00188 -0.00188 1.77757 A13 1.98647 -0.00004 0.00000 -0.00014 -0.00014 1.98633 A14 1.75407 0.00004 0.00000 0.00038 0.00038 1.75445 A15 1.68332 0.00001 0.00000 -0.00045 -0.00045 1.68287 A16 2.06293 -0.00006 0.00000 -0.00047 -0.00047 2.06246 A17 2.06318 -0.00010 0.00000 -0.00068 -0.00068 2.06250 A18 2.10150 0.00023 0.00000 0.00238 0.00237 2.10387 A19 1.77944 -0.00012 0.00000 -0.00187 -0.00187 1.77757 A20 1.75409 0.00003 0.00000 0.00037 0.00037 1.75445 A21 1.68334 0.00001 0.00000 -0.00047 -0.00047 1.68287 A22 2.07736 0.00008 0.00000 0.00026 0.00026 2.07762 A23 2.07401 0.00000 0.00000 0.00101 0.00100 2.07501 A24 1.98646 -0.00004 0.00000 -0.00013 -0.00013 1.98633 A25 1.78066 -0.00020 0.00000 -0.00293 -0.00292 1.77774 A26 1.75320 0.00011 0.00000 0.00152 0.00152 1.75471 A27 1.68303 0.00017 0.00000 0.00030 0.00030 1.68334 A28 2.07766 0.00006 0.00000 -0.00016 -0.00015 2.07751 A29 2.07380 -0.00004 0.00000 0.00098 0.00098 2.07478 A30 1.98630 -0.00006 0.00000 -0.00012 -0.00012 1.98618 D1 -0.31519 -0.00005 0.00000 0.00041 0.00041 -0.31478 D2 -2.86954 0.00004 0.00000 -0.00085 -0.00085 -2.87038 D3 1.59234 -0.00003 0.00000 0.00026 0.00026 1.59260 D4 -3.09854 -0.00026 0.00000 -0.00333 -0.00333 -3.10188 D5 0.63029 -0.00017 0.00000 -0.00459 -0.00459 0.62570 D6 -1.19102 -0.00024 0.00000 -0.00348 -0.00348 -1.19450 D7 0.31490 -0.00003 0.00000 -0.00057 -0.00057 0.31433 D8 2.86946 0.00004 0.00000 0.00145 0.00145 2.87091 D9 -1.59276 -0.00002 0.00000 0.00010 0.00010 -1.59266 D10 3.09831 0.00018 0.00000 0.00312 0.00312 3.10143 D11 -0.63032 0.00025 0.00000 0.00514 0.00515 -0.62517 D12 1.19065 0.00018 0.00000 0.00379 0.00379 1.19445 D13 0.95920 -0.00012 0.00000 -0.00058 -0.00058 0.95862 D14 3.10519 -0.00009 0.00000 -0.00123 -0.00123 3.10396 D15 -1.15844 -0.00008 0.00000 -0.00095 -0.00095 -1.15939 D16 3.10519 -0.00009 0.00000 -0.00123 -0.00123 3.10396 D17 -1.03201 -0.00006 0.00000 -0.00187 -0.00188 -1.03389 D18 0.98755 -0.00005 0.00000 -0.00160 -0.00160 0.98595 D19 -1.15844 -0.00008 0.00000 -0.00095 -0.00095 -1.15939 D20 0.98755 -0.00005 0.00000 -0.00160 -0.00160 0.98595 D21 3.00710 -0.00004 0.00000 -0.00132 -0.00132 3.00578 D22 -0.95947 0.00012 0.00000 0.00073 0.00074 -0.95873 D23 -3.10502 0.00006 0.00000 0.00098 0.00098 -3.10403 D24 1.15818 0.00009 0.00000 0.00116 0.00116 1.15934 D25 -3.10502 0.00006 0.00000 0.00098 0.00099 -3.10403 D26 1.03262 0.00000 0.00000 0.00123 0.00123 1.03385 D27 -0.98737 0.00003 0.00000 0.00141 0.00141 -0.98596 D28 1.15817 0.00009 0.00000 0.00117 0.00117 1.15934 D29 -0.98738 0.00003 0.00000 0.00142 0.00142 -0.98596 D30 -3.00737 0.00006 0.00000 0.00159 0.00159 -3.00578 D31 -1.59279 -0.00002 0.00000 0.00012 0.00012 -1.59267 D32 0.31488 -0.00003 0.00000 -0.00056 -0.00056 0.31432 D33 2.86942 0.00004 0.00000 0.00148 0.00148 2.87089 D34 1.19068 0.00018 0.00000 0.00377 0.00377 1.19445 D35 3.09835 0.00017 0.00000 0.00309 0.00309 3.10144 D36 -0.63030 0.00025 0.00000 0.00513 0.00513 -0.62517 D37 1.59238 -0.00003 0.00000 0.00023 0.00023 1.59261 D38 -0.31515 -0.00005 0.00000 0.00038 0.00038 -0.31477 D39 -2.86951 0.00004 0.00000 -0.00087 -0.00087 -2.87037 D40 -1.19104 -0.00024 0.00000 -0.00346 -0.00346 -1.19450 D41 -3.09856 -0.00026 0.00000 -0.00331 -0.00332 -3.10188 D42 0.63026 -0.00017 0.00000 -0.00456 -0.00457 0.62570 Item Value Threshold Converged? Maximum Force 0.001242 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.006128 0.001800 NO RMS Displacement 0.001994 0.001200 NO Predicted change in Energy=-1.136114D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403357 0.000448 0.318995 2 1 0 1.765634 0.000580 1.332054 3 6 0 0.984265 -1.206270 -0.227671 4 1 0 1.294146 -2.125814 0.237300 5 1 0 0.861767 -1.278702 -1.292495 6 6 0 0.983653 1.206834 -0.227660 7 1 0 1.292640 2.126603 0.237445 8 1 0 0.860573 1.279270 -1.292391 9 6 0 -1.403284 -0.000494 -0.319011 10 1 0 -1.765570 -0.000533 -1.332066 11 6 0 -0.984417 1.206139 0.227739 12 1 0 -1.294045 2.125729 -0.237295 13 1 0 -0.861387 1.278578 1.292475 14 6 0 -0.983365 -1.206968 0.227559 15 1 0 -1.292613 -2.126685 -0.237488 16 1 0 -0.860815 -1.279402 1.292377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075887 0.000000 3 C 1.389479 2.121265 0.000000 4 H 2.130631 2.437691 1.076004 0.000000 5 H 2.127545 3.056435 1.074292 1.801339 0.000000 6 C 1.389371 2.121144 2.413104 3.379221 2.706773 7 H 2.130597 2.437595 3.379271 4.252417 3.757988 8 H 2.127572 3.056451 2.706813 3.757996 2.557972 9 C 2.878243 3.573242 2.676309 3.478878 2.777038 10 H 3.573248 4.423453 3.199232 4.042473 2.922017 11 C 2.676468 3.199322 3.146875 4.036563 3.448759 12 H 3.478829 4.042369 4.036459 4.999958 4.165467 13 H 2.776751 2.921658 3.448442 4.165285 4.023806 14 C 2.676313 3.199230 2.019605 2.455896 2.391698 15 H 3.478883 4.042474 2.455898 2.629971 2.544301 16 H 2.777042 2.922013 2.391698 2.544299 3.106260 6 7 8 9 10 6 C 0.000000 7 H 1.075998 0.000000 8 H 1.074265 1.801403 0.000000 9 C 2.676463 3.478821 2.776745 0.000000 10 H 3.199324 4.042366 2.921660 1.075887 0.000000 11 C 2.020071 2.456081 2.391679 1.389370 2.121143 12 H 2.456088 2.629888 2.544032 2.130595 2.437591 13 H 2.391680 2.544026 3.105910 2.127572 3.056450 14 C 3.146875 4.036457 3.448439 1.389478 2.121264 15 H 4.036563 4.999956 4.165280 2.130630 2.437686 16 H 3.448760 4.165468 4.023804 2.127545 3.056434 11 12 13 14 15 11 C 0.000000 12 H 1.075998 0.000000 13 H 1.074265 1.801402 0.000000 14 C 2.413106 3.379272 2.706818 0.000000 15 H 3.379221 4.252414 3.758000 1.076004 0.000000 16 H 2.706778 3.757991 2.557981 1.074291 1.801340 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 -1.412144 -0.000033 0.277357 2 1 0 -1.804226 -0.000081 1.279257 3 6 0 -0.976658 1.206565 -0.256615 4 1 0 -1.299844 2.126195 0.199034 5 1 0 -0.822693 1.278997 -1.317346 6 6 0 -0.976863 -1.206539 -0.256706 7 1 0 -1.299783 -2.126222 0.199011 8 1 0 -0.822369 -1.278974 -1.317333 9 6 0 1.412140 -0.000019 -0.277356 10 1 0 1.804232 -0.000063 -1.279252 11 6 0 0.976876 -1.206531 0.256705 12 1 0 1.299811 -2.126208 -0.199013 13 1 0 0.822383 -1.278971 1.317333 14 6 0 0.976646 1.206575 0.256615 15 1 0 1.299826 2.126207 -0.199036 16 1 0 0.822680 1.279009 1.317346 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5885082 4.0360387 2.4716745 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 231.7587246145 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: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_freez5ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000294 -0.000022 Ang= -0.03 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) = -231.619321661 A.U. after 10 cycles NFock= 10 Conv=0.38D-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 0.000121044 0.000059958 0.000057380 2 1 -0.000025776 -0.000003475 -0.000005120 3 6 -0.000102977 0.000156600 -0.000073965 4 1 0.000084166 0.000058132 0.000022393 5 1 0.000012076 0.000024287 0.000019984 6 6 0.000025236 -0.000210715 -0.000059392 7 1 0.000088092 -0.000057357 0.000017181 8 1 0.000022726 -0.000027185 0.000010802 9 6 -0.000123218 0.000059784 -0.000057543 10 1 0.000026237 -0.000003415 0.000004849 11 6 -0.000025004 -0.000210779 0.000059743 12 1 -0.000087546 -0.000057397 -0.000017266 13 1 -0.000022506 -0.000027385 -0.000010902 14 6 0.000103681 0.000156558 0.000074116 15 1 -0.000084140 0.000058067 -0.000022284 16 1 -0.000012091 0.000024322 -0.000019977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210779 RMS 0.000075430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000238484 RMS 0.000064167 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 --- -0.04545 0.00834 0.01032 0.01809 0.02422 Eigenvalues --- 0.02429 0.03582 0.04547 0.05576 0.06047 Eigenvalues --- 0.06160 0.06245 0.07056 0.07111 0.07210 Eigenvalues --- 0.07732 0.07996 0.08006 0.08316 0.08471 Eigenvalues --- 0.09252 0.09645 0.11523 0.14756 0.15111 Eigenvalues --- 0.15627 0.16982 0.22075 0.36477 0.36479 Eigenvalues --- 0.36758 0.36763 0.36769 0.36785 0.36888 Eigenvalues --- 0.36906 0.36919 0.36935 0.44675 0.48023 Eigenvalues --- 0.49267 0.50757 Eigenvectors required to have negative eigenvalues: R9 R6 A12 A19 A6 1 -0.62863 0.61650 0.11728 0.11714 -0.10786 A25 R2 R12 D7 D32 1 -0.10776 -0.08929 -0.08926 0.08322 0.08315 RFO step: Lambda0=1.270787578D-07 Lambda=-2.57240517D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00106800 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03313 -0.00001 0.00000 -0.00005 -0.00005 2.03308 R2 2.62573 -0.00018 0.00000 -0.00081 -0.00081 2.62492 R3 2.62553 -0.00024 0.00000 -0.00067 -0.00067 2.62486 R4 2.03335 -0.00002 0.00000 -0.00010 -0.00010 2.03326 R5 2.03012 -0.00002 0.00000 -0.00012 -0.00012 2.03000 R6 3.81650 0.00005 0.00000 0.00509 0.00509 3.82158 R7 2.03334 -0.00002 0.00000 -0.00010 -0.00010 2.03324 R8 2.03007 -0.00002 0.00000 -0.00009 -0.00009 2.02998 R9 3.81738 0.00017 0.00000 0.00299 0.00299 3.82037 R10 2.03313 -0.00001 0.00000 -0.00005 -0.00005 2.03309 R11 2.62553 -0.00024 0.00000 -0.00067 -0.00067 2.62486 R12 2.62573 -0.00018 0.00000 -0.00081 -0.00081 2.62493 R13 2.03334 -0.00002 0.00000 -0.00010 -0.00010 2.03324 R14 2.03007 -0.00002 0.00000 -0.00009 -0.00009 2.02998 R15 2.03335 -0.00002 0.00000 -0.00010 -0.00010 2.03326 R16 2.03012 -0.00002 0.00000 -0.00012 -0.00012 2.03000 A1 2.06250 0.00004 0.00000 0.00045 0.00045 2.06294 A2 2.06246 0.00006 0.00000 0.00055 0.00055 2.06301 A3 2.10386 -0.00011 0.00000 -0.00067 -0.00067 2.10319 A4 2.07751 -0.00009 0.00000 -0.00082 -0.00082 2.07670 A5 2.07477 0.00003 0.00000 0.00056 0.00056 2.07533 A6 1.77774 0.00004 0.00000 -0.00077 -0.00077 1.77697 A7 1.98618 0.00003 0.00000 0.00071 0.00071 1.98689 A8 1.75471 0.00005 0.00000 0.00064 0.00064 1.75535 A9 1.68334 -0.00001 0.00000 -0.00060 -0.00060 1.68274 A10 2.07762 -0.00010 0.00000 -0.00081 -0.00081 2.07682 A11 2.07501 0.00003 0.00000 0.00033 0.00033 2.07534 A12 1.77757 0.00003 0.00000 -0.00037 -0.00037 1.77720 A13 1.98633 0.00003 0.00000 0.00055 0.00055 1.98688 A14 1.75445 0.00006 0.00000 0.00056 0.00056 1.75501 A15 1.68287 -0.00001 0.00000 -0.00025 -0.00025 1.68262 A16 2.06246 0.00006 0.00000 0.00055 0.00055 2.06300 A17 2.06250 0.00004 0.00000 0.00044 0.00044 2.06294 A18 2.10387 -0.00011 0.00000 -0.00068 -0.00068 2.10319 A19 1.77757 0.00003 0.00000 -0.00036 -0.00036 1.77721 A20 1.75445 0.00006 0.00000 0.00056 0.00056 1.75501 A21 1.68287 -0.00001 0.00000 -0.00026 -0.00026 1.68261 A22 2.07762 -0.00010 0.00000 -0.00080 -0.00080 2.07682 A23 2.07501 0.00003 0.00000 0.00033 0.00033 2.07534 A24 1.98633 0.00003 0.00000 0.00055 0.00055 1.98688 A25 1.77774 0.00004 0.00000 -0.00076 -0.00076 1.77698 A26 1.75471 0.00005 0.00000 0.00064 0.00064 1.75535 A27 1.68334 -0.00001 0.00000 -0.00060 -0.00060 1.68273 A28 2.07751 -0.00009 0.00000 -0.00082 -0.00082 2.07669 A29 2.07478 0.00003 0.00000 0.00056 0.00056 2.07533 A30 1.98618 0.00003 0.00000 0.00071 0.00071 1.98689 D1 -0.31478 -0.00005 0.00000 -0.00012 -0.00012 -0.31489 D2 -2.87038 0.00001 0.00000 -0.00119 -0.00119 -2.87157 D3 1.59260 0.00000 0.00000 -0.00019 -0.00019 1.59241 D4 -3.10188 -0.00003 0.00000 -0.00125 -0.00125 -3.10313 D5 0.62570 0.00003 0.00000 -0.00232 -0.00232 0.62338 D6 -1.19450 0.00001 0.00000 -0.00132 -0.00132 -1.19583 D7 0.31433 0.00005 0.00000 0.00052 0.00052 0.31485 D8 2.87091 -0.00002 0.00000 0.00083 0.00083 2.87173 D9 -1.59266 -0.00001 0.00000 0.00041 0.00041 -1.59224 D10 3.10143 0.00003 0.00000 0.00164 0.00164 3.10307 D11 -0.62517 -0.00004 0.00000 0.00195 0.00195 -0.62323 D12 1.19445 -0.00003 0.00000 0.00153 0.00153 1.19598 D13 0.95862 0.00009 0.00000 0.00119 0.00119 0.95981 D14 3.10396 0.00002 0.00000 0.00026 0.00026 3.10422 D15 -1.15939 0.00005 0.00000 0.00098 0.00098 -1.15841 D16 3.10396 0.00002 0.00000 0.00026 0.00026 3.10422 D17 -1.03389 -0.00005 0.00000 -0.00066 -0.00066 -1.03455 D18 0.98595 -0.00002 0.00000 0.00006 0.00006 0.98601 D19 -1.15939 0.00005 0.00000 0.00098 0.00098 -1.15841 D20 0.98595 -0.00002 0.00000 0.00006 0.00006 0.98601 D21 3.00578 0.00002 0.00000 0.00078 0.00078 3.00656 D22 -0.95873 -0.00009 0.00000 -0.00121 -0.00121 -0.95994 D23 -3.10403 -0.00002 0.00000 -0.00041 -0.00041 -3.10445 D24 1.15934 -0.00006 0.00000 -0.00104 -0.00104 1.15830 D25 -3.10403 -0.00002 0.00000 -0.00041 -0.00041 -3.10445 D26 1.03385 0.00005 0.00000 0.00038 0.00038 1.03424 D27 -0.98596 0.00001 0.00000 -0.00024 -0.00024 -0.98620 D28 1.15934 -0.00006 0.00000 -0.00103 -0.00103 1.15830 D29 -0.98596 0.00001 0.00000 -0.00024 -0.00024 -0.98620 D30 -3.00578 -0.00003 0.00000 -0.00086 -0.00086 -3.00664 D31 -1.59267 -0.00001 0.00000 0.00043 0.00043 -1.59224 D32 0.31432 0.00005 0.00000 0.00053 0.00053 0.31485 D33 2.87089 -0.00002 0.00000 0.00085 0.00085 2.87174 D34 1.19445 -0.00003 0.00000 0.00152 0.00152 1.19597 D35 3.10144 0.00003 0.00000 0.00162 0.00162 3.10306 D36 -0.62517 -0.00004 0.00000 0.00194 0.00194 -0.62323 D37 1.59261 -0.00001 0.00000 -0.00020 -0.00020 1.59241 D38 -0.31477 -0.00005 0.00000 -0.00013 -0.00013 -0.31490 D39 -2.87037 0.00001 0.00000 -0.00120 -0.00120 -2.87157 D40 -1.19450 0.00001 0.00000 -0.00131 -0.00131 -1.19582 D41 -3.10188 -0.00003 0.00000 -0.00124 -0.00124 -3.10312 D42 0.62570 0.00003 0.00000 -0.00231 -0.00231 0.62339 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.003846 0.001800 NO RMS Displacement 0.001068 0.001200 YES Predicted change in Energy=-1.222411D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403737 0.000466 0.319400 2 1 0 1.765671 0.000552 1.332555 3 6 0 0.985551 -1.205703 -0.228083 4 1 0 1.296181 -2.124920 0.236914 5 1 0 0.862293 -1.277718 -1.292784 6 6 0 0.984398 1.206257 -0.227942 7 1 0 1.294028 2.125786 0.237092 8 1 0 0.860935 1.278233 -1.292613 9 6 0 -1.403675 -0.000477 -0.319413 10 1 0 -1.765606 -0.000560 -1.332569 11 6 0 -0.985164 1.205561 0.228021 12 1 0 -1.295428 2.124912 -0.236943 13 1 0 -0.861746 1.277540 1.292697 14 6 0 -0.984651 -1.206401 0.227971 15 1 0 -1.294645 -2.125795 -0.237102 16 1 0 -0.861343 -1.278419 1.292665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075862 0.000000 3 C 1.389050 2.121139 0.000000 4 H 2.129704 2.436900 1.075953 0.000000 5 H 2.127452 3.056545 1.074228 1.801662 0.000000 6 C 1.389014 2.121146 2.411960 3.377875 2.705352 7 H 2.129741 2.437027 3.377923 4.250707 3.756429 8 H 2.127418 3.056554 2.705308 3.756374 2.555952 9 C 2.879174 3.574039 2.677556 3.480227 2.777302 10 H 3.574037 4.424116 3.200175 4.043603 2.922083 11 C 2.677210 3.199865 3.147370 4.036919 3.448568 12 H 3.479695 4.043087 4.036822 5.000205 4.165147 13 H 2.776803 2.921576 3.448445 4.165100 4.023228 14 C 2.677552 3.200174 2.022296 2.458852 2.393529 15 H 3.480222 4.043601 2.458850 2.633832 2.546778 16 H 2.777297 2.922082 2.393529 2.546779 3.107325 6 7 8 9 10 6 C 0.000000 7 H 1.075947 0.000000 8 H 1.074220 1.801642 0.000000 9 C 2.677212 3.479697 2.776810 0.000000 10 H 3.199865 4.043086 2.921580 1.075862 0.000000 11 C 2.021653 2.457970 2.392841 1.389015 2.121145 12 H 2.457970 2.632488 2.545821 2.129741 2.437026 13 H 2.392837 2.545817 3.106679 2.127419 3.056554 14 C 3.147368 4.036822 3.448444 1.389051 2.121138 15 H 4.036916 5.000203 4.165097 2.129704 2.436899 16 H 3.448568 4.165149 4.023229 2.127453 3.056545 11 12 13 14 15 11 C 0.000000 12 H 1.075947 0.000000 13 H 1.074220 1.801643 0.000000 14 C 2.411961 3.377924 2.705311 0.000000 15 H 3.377876 4.250707 3.756378 1.075953 0.000000 16 H 2.705356 3.756433 2.555958 1.074228 1.801662 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 -1.412486 -0.000052 0.278008 2 1 0 -1.804046 -0.000056 1.280086 3 6 0 -0.977981 1.205998 -0.256886 4 1 0 -1.301837 2.125301 0.198826 5 1 0 -0.823456 1.278014 -1.317500 6 6 0 -0.977646 -1.205962 -0.256831 7 1 0 -1.301121 -2.125405 0.198855 8 1 0 -0.822964 -1.277938 -1.317416 9 6 0 1.412490 -0.000032 -0.278005 10 1 0 1.804047 -0.000031 -1.280084 11 6 0 0.977663 -1.205950 0.256830 12 1 0 1.301150 -2.125387 -0.198858 13 1 0 0.822977 -1.277930 1.317415 14 6 0 0.977963 1.206012 0.256885 15 1 0 1.301803 2.125320 -0.198829 16 1 0 0.823436 1.278029 1.317498 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5915306 4.0308370 2.4710532 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 231.7434953509 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: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_freez5ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000106 -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) = -231.619321762 A.U. after 10 cycles NFock= 10 Conv=0.14D-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 0.000069394 -0.000093112 -0.000066324 2 1 -0.000004779 0.000003239 -0.000017767 3 6 -0.000067343 -0.000106614 0.000108565 4 1 -0.000045593 -0.000059849 -0.000025347 5 1 0.000005133 0.000020232 0.000015301 6 6 -0.000170930 0.000199940 0.000067395 7 1 -0.000008870 0.000055848 -0.000030270 8 1 0.000045700 -0.000019583 0.000001336 9 6 -0.000067849 -0.000092987 0.000065611 10 1 0.000004434 0.000003210 0.000017855 11 6 0.000170748 0.000199559 -0.000067304 12 1 0.000008722 0.000055910 0.000030420 13 1 -0.000046010 -0.000019483 -0.000001276 14 6 0.000066917 -0.000106806 -0.000108462 15 1 0.000045465 -0.000059753 0.000025437 16 1 -0.000005140 0.000020249 -0.000015170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199940 RMS 0.000074422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000209757 RMS 0.000046932 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 --- -0.04559 0.00796 0.00836 0.02188 0.02429 Eigenvalues --- 0.02468 0.03584 0.04550 0.05403 0.06050 Eigenvalues --- 0.06181 0.06247 0.07060 0.07112 0.07199 Eigenvalues --- 0.07739 0.07991 0.08002 0.08309 0.08541 Eigenvalues --- 0.09248 0.09776 0.11521 0.14758 0.15114 Eigenvalues --- 0.16280 0.16974 0.22075 0.36477 0.36480 Eigenvalues --- 0.36758 0.36762 0.36769 0.36788 0.36889 Eigenvalues --- 0.36908 0.36919 0.36945 0.44679 0.48076 Eigenvalues --- 0.49267 0.51354 Eigenvectors required to have negative eigenvalues: R6 R9 A12 A19 A6 1 0.63067 -0.60836 0.11272 0.11260 -0.11086 A25 R2 R12 R3 R11 1 -0.11076 -0.08866 -0.08862 0.08414 0.08413 RFO step: Lambda0=3.794069364D-09 Lambda=-1.36320114D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051492 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 -0.00002 0.00000 -0.00001 -0.00001 2.03308 R2 2.62492 0.00011 0.00000 0.00036 0.00036 2.62529 R3 2.62486 0.00021 0.00000 0.00042 0.00042 2.62527 R4 2.03326 0.00003 0.00000 0.00008 0.00008 2.03333 R5 2.03000 -0.00002 0.00000 0.00004 0.00004 2.03003 R6 3.82158 -0.00010 0.00000 -0.00324 -0.00324 3.81835 R7 2.03324 0.00003 0.00000 0.00008 0.00008 2.03333 R8 2.02998 -0.00001 0.00000 0.00004 0.00004 2.03002 R9 3.82037 -0.00008 0.00000 -0.00298 -0.00298 3.81739 R10 2.03309 -0.00002 0.00000 -0.00001 -0.00001 2.03308 R11 2.62486 0.00021 0.00000 0.00042 0.00042 2.62527 R12 2.62493 0.00011 0.00000 0.00036 0.00036 2.62529 R13 2.03324 0.00003 0.00000 0.00008 0.00008 2.03333 R14 2.02998 -0.00001 0.00000 0.00004 0.00004 2.03002 R15 2.03326 0.00003 0.00000 0.00008 0.00008 2.03333 R16 2.03000 -0.00002 0.00000 0.00004 0.00004 2.03003 A1 2.06294 -0.00003 0.00000 -0.00016 -0.00016 2.06278 A2 2.06301 -0.00004 0.00000 -0.00020 -0.00020 2.06281 A3 2.10319 0.00006 0.00000 0.00000 0.00000 2.10319 A4 2.07670 0.00006 0.00000 0.00021 0.00021 2.07691 A5 2.07533 -0.00003 0.00000 -0.00044 -0.00044 2.07489 A6 1.77697 0.00000 0.00000 0.00062 0.00062 1.77759 A7 1.98689 -0.00001 0.00000 -0.00041 -0.00041 1.98648 A8 1.75535 -0.00003 0.00000 -0.00001 -0.00001 1.75534 A9 1.68274 0.00000 0.00000 0.00051 0.00051 1.68324 A10 2.07682 0.00005 0.00000 0.00013 0.00013 2.07695 A11 2.07534 -0.00005 0.00000 -0.00044 -0.00045 2.07490 A12 1.77720 -0.00002 0.00000 0.00057 0.00057 1.77777 A13 1.98688 -0.00002 0.00000 -0.00040 -0.00040 1.98647 A14 1.75501 0.00000 0.00000 0.00011 0.00011 1.75512 A15 1.68262 0.00004 0.00000 0.00057 0.00057 1.68319 A16 2.06300 -0.00004 0.00000 -0.00020 -0.00020 2.06281 A17 2.06294 -0.00003 0.00000 -0.00016 -0.00016 2.06278 A18 2.10319 0.00006 0.00000 0.00000 0.00000 2.10320 A19 1.77721 -0.00002 0.00000 0.00056 0.00056 1.77777 A20 1.75501 0.00000 0.00000 0.00011 0.00011 1.75512 A21 1.68261 0.00004 0.00000 0.00058 0.00058 1.68319 A22 2.07682 0.00005 0.00000 0.00013 0.00013 2.07695 A23 2.07534 -0.00005 0.00000 -0.00044 -0.00044 2.07490 A24 1.98688 -0.00002 0.00000 -0.00041 -0.00041 1.98647 A25 1.77698 0.00000 0.00000 0.00061 0.00061 1.77759 A26 1.75535 -0.00003 0.00000 0.00000 0.00000 1.75535 A27 1.68273 0.00000 0.00000 0.00051 0.00051 1.68324 A28 2.07669 0.00006 0.00000 0.00021 0.00021 2.07691 A29 2.07533 -0.00003 0.00000 -0.00044 -0.00044 2.07489 A30 1.98689 -0.00001 0.00000 -0.00041 -0.00041 1.98648 D1 -0.31489 0.00001 0.00000 -0.00052 -0.00052 -0.31542 D2 -2.87157 -0.00001 0.00000 0.00080 0.00080 -2.87078 D3 1.59241 0.00001 0.00000 -0.00004 -0.00004 1.59237 D4 -3.10313 0.00003 0.00000 0.00066 0.00065 -3.10248 D5 0.62338 0.00000 0.00000 0.00197 0.00197 0.62535 D6 -1.19583 0.00002 0.00000 0.00114 0.00114 -1.19468 D7 0.31485 0.00001 0.00000 0.00055 0.00055 0.31540 D8 2.87173 -0.00001 0.00000 -0.00090 -0.00090 2.87084 D9 -1.59224 0.00000 0.00000 -0.00002 -0.00002 -1.59226 D10 3.10307 0.00000 0.00000 -0.00062 -0.00062 3.10245 D11 -0.62323 -0.00002 0.00000 -0.00207 -0.00207 -0.62529 D12 1.19598 -0.00001 0.00000 -0.00119 -0.00119 1.19479 D13 0.95981 -0.00006 0.00000 -0.00044 -0.00044 0.95936 D14 3.10422 -0.00001 0.00000 0.00000 0.00000 3.10423 D15 -1.15841 -0.00003 0.00000 -0.00029 -0.00029 -1.15870 D16 3.10422 -0.00001 0.00000 0.00000 0.00000 3.10423 D17 -1.03455 0.00005 0.00000 0.00045 0.00045 -1.03410 D18 0.98601 0.00003 0.00000 0.00015 0.00015 0.98616 D19 -1.15841 -0.00003 0.00000 -0.00030 -0.00030 -1.15870 D20 0.98601 0.00003 0.00000 0.00015 0.00015 0.98616 D21 3.00656 0.00001 0.00000 -0.00015 -0.00015 3.00642 D22 -0.95994 0.00007 0.00000 0.00051 0.00051 -0.95943 D23 -3.10445 0.00002 0.00000 0.00012 0.00012 -3.10432 D24 1.15830 0.00002 0.00000 0.00037 0.00037 1.15867 D25 -3.10445 0.00002 0.00000 0.00012 0.00012 -3.10432 D26 1.03424 -0.00003 0.00000 -0.00026 -0.00026 1.03397 D27 -0.98620 -0.00003 0.00000 -0.00002 -0.00002 -0.98622 D28 1.15830 0.00002 0.00000 0.00037 0.00037 1.15867 D29 -0.98620 -0.00003 0.00000 -0.00002 -0.00002 -0.98622 D30 -3.00664 -0.00002 0.00000 0.00023 0.00023 -3.00641 D31 -1.59224 0.00000 0.00000 -0.00002 -0.00002 -1.59226 D32 0.31485 0.00001 0.00000 0.00055 0.00055 0.31540 D33 2.87174 -0.00001 0.00000 -0.00090 -0.00090 2.87084 D34 1.19597 -0.00001 0.00000 -0.00118 -0.00118 1.19479 D35 3.10306 0.00000 0.00000 -0.00061 -0.00061 3.10245 D36 -0.62323 -0.00002 0.00000 -0.00206 -0.00206 -0.62529 D37 1.59241 0.00001 0.00000 -0.00003 -0.00003 1.59238 D38 -0.31490 0.00001 0.00000 -0.00052 -0.00052 -0.31542 D39 -2.87157 -0.00001 0.00000 0.00080 0.00080 -2.87078 D40 -1.19582 0.00002 0.00000 0.00113 0.00113 -1.19468 D41 -3.10312 0.00003 0.00000 0.00065 0.00065 -3.10248 D42 0.62339 0.00000 0.00000 0.00196 0.00196 0.62535 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.001686 0.001800 YES RMS Displacement 0.000515 0.001200 YES Predicted change in Energy=-6.795783D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3891 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.389 -DE/DX = 0.0002 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0223 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0759 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,11) 2.0217 -DE/DX = -0.0001 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.389 -DE/DX = 0.0002 ! ! R12 R(9,14) 1.3891 -DE/DX = 0.0001 ! ! R13 R(11,12) 1.0759 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1979 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.2016 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.504 -DE/DX = 0.0001 ! ! A4 A(1,3,4) 118.9859 -DE/DX = 0.0001 ! ! A5 A(1,3,5) 118.9079 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8131 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8405 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.5743 -DE/DX = 0.0 ! ! A9 A(5,3,14) 96.4136 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.9928 -DE/DX = 0.0001 ! ! A11 A(1,6,8) 118.9084 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8263 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8397 -DE/DX = 0.0 ! ! A14 A(7,6,11) 100.5547 -DE/DX = 0.0 ! ! A15 A(8,6,11) 96.4067 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.2015 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1978 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.504 -DE/DX = 0.0001 ! ! A19 A(6,11,9) 101.8264 -DE/DX = 0.0 ! ! A20 A(6,11,12) 100.5547 -DE/DX = 0.0 ! ! A21 A(6,11,13) 96.4065 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.9928 -DE/DX = 0.0001 ! ! A23 A(9,11,13) 118.9084 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8398 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.8133 -DE/DX = 0.0 ! ! A26 A(3,14,15) 100.5741 -DE/DX = 0.0 ! ! A27 A(3,14,16) 96.4136 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.9858 -DE/DX = 0.0001 ! ! A29 A(9,14,16) 118.9079 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8405 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0421 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.5289 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 91.2384 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.7963 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 35.7169 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -68.5157 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 18.0394 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 164.5383 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -91.2289 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 177.7928 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -35.7083 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 68.5245 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) 54.9929 -DE/DX = -0.0001 ! ! D14 D(1,3,14,15) 177.8589 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) -66.3719 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 177.8589 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) -59.2751 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) 56.4941 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -66.3718 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 56.4942 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) 172.2635 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -55.0006 -DE/DX = 0.0001 ! ! D23 D(1,6,11,12) -177.8717 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 66.3658 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) -177.8717 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 59.2573 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -56.5052 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) 66.3658 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -56.5052 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -172.2677 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -91.2287 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 18.0397 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 164.5387 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 68.524 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.7924 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -35.7086 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 91.2381 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -18.0424 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -164.5291 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -68.5153 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -177.7958 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 35.7175 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403737 0.000466 0.319400 2 1 0 1.765671 0.000552 1.332555 3 6 0 0.985551 -1.205703 -0.228083 4 1 0 1.296181 -2.124920 0.236914 5 1 0 0.862293 -1.277718 -1.292784 6 6 0 0.984398 1.206257 -0.227942 7 1 0 1.294028 2.125786 0.237092 8 1 0 0.860935 1.278233 -1.292613 9 6 0 -1.403675 -0.000477 -0.319413 10 1 0 -1.765606 -0.000560 -1.332569 11 6 0 -0.985164 1.205561 0.228021 12 1 0 -1.295428 2.124912 -0.236943 13 1 0 -0.861746 1.277540 1.292697 14 6 0 -0.984651 -1.206401 0.227971 15 1 0 -1.294645 -2.125795 -0.237102 16 1 0 -0.861343 -1.278419 1.292665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075862 0.000000 3 C 1.389050 2.121139 0.000000 4 H 2.129704 2.436900 1.075953 0.000000 5 H 2.127452 3.056545 1.074228 1.801662 0.000000 6 C 1.389014 2.121146 2.411960 3.377875 2.705352 7 H 2.129741 2.437027 3.377923 4.250707 3.756429 8 H 2.127418 3.056554 2.705308 3.756374 2.555952 9 C 2.879174 3.574039 2.677556 3.480227 2.777302 10 H 3.574037 4.424116 3.200175 4.043603 2.922083 11 C 2.677210 3.199865 3.147370 4.036919 3.448568 12 H 3.479695 4.043087 4.036822 5.000205 4.165147 13 H 2.776803 2.921576 3.448445 4.165100 4.023228 14 C 2.677552 3.200174 2.022296 2.458852 2.393529 15 H 3.480222 4.043601 2.458850 2.633832 2.546778 16 H 2.777297 2.922082 2.393529 2.546779 3.107325 6 7 8 9 10 6 C 0.000000 7 H 1.075947 0.000000 8 H 1.074220 1.801642 0.000000 9 C 2.677212 3.479697 2.776810 0.000000 10 H 3.199865 4.043086 2.921580 1.075862 0.000000 11 C 2.021653 2.457970 2.392841 1.389015 2.121145 12 H 2.457970 2.632488 2.545821 2.129741 2.437026 13 H 2.392837 2.545817 3.106679 2.127419 3.056554 14 C 3.147368 4.036822 3.448444 1.389051 2.121138 15 H 4.036916 5.000203 4.165097 2.129704 2.436899 16 H 3.448568 4.165149 4.023229 2.127453 3.056545 11 12 13 14 15 11 C 0.000000 12 H 1.075947 0.000000 13 H 1.074220 1.801643 0.000000 14 C 2.411961 3.377924 2.705311 0.000000 15 H 3.377876 4.250707 3.756378 1.075953 0.000000 16 H 2.705356 3.756433 2.555958 1.074228 1.801662 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 -1.412486 -0.000052 0.278008 2 1 0 -1.804046 -0.000056 1.280086 3 6 0 -0.977981 1.205998 -0.256886 4 1 0 -1.301837 2.125301 0.198826 5 1 0 -0.823456 1.278014 -1.317500 6 6 0 -0.977646 -1.205962 -0.256831 7 1 0 -1.301121 -2.125405 0.198855 8 1 0 -0.822964 -1.277938 -1.317416 9 6 0 1.412490 -0.000032 -0.278005 10 1 0 1.804047 -0.000031 -1.280084 11 6 0 0.977663 -1.205950 0.256830 12 1 0 1.301150 -2.125387 -0.198858 13 1 0 0.822977 -1.277930 1.317415 14 6 0 0.977963 1.206012 0.256885 15 1 0 1.301803 2.125320 -0.198829 16 1 0 0.823436 1.278029 1.317498 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5915306 4.0308370 2.4710532 ********************************************************************** 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 -- -11.17058 -11.16995 -11.16988 -11.16966 -11.15032 Alpha occ. eigenvalues -- -11.15031 -1.10050 -1.03238 -0.95508 -0.87211 Alpha occ. eigenvalues -- -0.76449 -0.74765 -0.65471 -0.63089 -0.60686 Alpha occ. eigenvalues -- -0.57232 -0.52882 -0.50794 -0.50743 -0.50300 Alpha occ. eigenvalues -- -0.47913 -0.33673 -0.28128 Alpha virt. eigenvalues -- 0.14444 0.20632 0.27999 0.28803 0.30972 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34089 0.37756 0.38031 Alpha virt. eigenvalues -- 0.38464 0.38822 0.41873 0.53037 0.53988 Alpha virt. eigenvalues -- 0.57325 0.57372 0.88005 0.88843 0.89366 Alpha virt. eigenvalues -- 0.93581 0.97934 0.98272 1.06959 1.07136 Alpha virt. eigenvalues -- 1.07505 1.09169 1.12144 1.14665 1.20025 Alpha virt. eigenvalues -- 1.26118 1.28980 1.29589 1.31555 1.33180 Alpha virt. eigenvalues -- 1.34300 1.38369 1.40631 1.41947 1.43384 Alpha virt. eigenvalues -- 1.45973 1.48866 1.61270 1.62776 1.67712 Alpha virt. eigenvalues -- 1.77718 1.95754 2.00057 2.28226 2.30746 Alpha virt. eigenvalues -- 2.75375 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303651 0.407718 0.438551 -0.044575 -0.049722 0.438359 2 H 0.407718 0.468596 -0.042345 -0.002380 0.002271 -0.042351 3 C 0.438551 -0.042345 5.372384 0.387682 0.397117 -0.112909 4 H -0.044575 -0.002380 0.387682 0.471809 -0.024062 0.003390 5 H -0.049722 0.002271 0.397117 -0.024062 0.474264 0.000553 6 C 0.438359 -0.042351 -0.112909 0.003390 0.000553 5.372739 7 H -0.044559 -0.002378 0.003390 -0.000062 -0.000041 0.387682 8 H -0.049712 0.002271 0.000554 -0.000041 0.001852 0.397120 9 C -0.052572 0.000011 -0.055610 0.001075 -0.006362 -0.055686 10 H 0.000011 0.000004 0.000216 -0.000016 0.000396 0.000216 11 C -0.055686 0.000216 -0.018456 0.000186 0.000460 0.093426 12 H 0.001079 -0.000016 0.000186 0.000000 -0.000011 -0.010524 13 H -0.006368 0.000397 0.000460 -0.000011 -0.000005 -0.020939 14 C -0.055610 0.000216 0.093306 -0.010481 -0.020890 -0.018456 15 H 0.001075 -0.000016 -0.010481 -0.000289 -0.000557 0.000186 16 H -0.006362 0.000396 -0.020890 -0.000557 0.000952 0.000460 7 8 9 10 11 12 1 C -0.044559 -0.049712 -0.052572 0.000011 -0.055686 0.001079 2 H -0.002378 0.002271 0.000011 0.000004 0.000216 -0.000016 3 C 0.003390 0.000554 -0.055610 0.000216 -0.018456 0.000186 4 H -0.000062 -0.000041 0.001075 -0.000016 0.000186 0.000000 5 H -0.000041 0.001852 -0.006362 0.000396 0.000460 -0.000011 6 C 0.387682 0.397120 -0.055686 0.000216 0.093426 -0.010524 7 H 0.471788 -0.024052 0.001079 -0.000016 -0.010524 -0.000291 8 H -0.024052 0.474254 -0.006368 0.000397 -0.020939 -0.000560 9 C 0.001079 -0.006368 5.303649 0.407718 0.438359 -0.044559 10 H -0.000016 0.000397 0.407718 0.468598 -0.042352 -0.002378 11 C -0.010524 -0.020939 0.438359 -0.042352 5.372739 0.387682 12 H -0.000291 -0.000560 -0.044559 -0.002378 0.387682 0.471788 13 H -0.000560 0.000956 -0.049712 0.002271 0.397120 -0.024052 14 C 0.000186 0.000460 0.438551 -0.042345 -0.112908 0.003390 15 H 0.000000 -0.000011 -0.044575 -0.002380 0.003390 -0.000062 16 H -0.000011 -0.000005 -0.049722 0.002271 0.000553 -0.000041 13 14 15 16 1 C -0.006368 -0.055610 0.001075 -0.006362 2 H 0.000397 0.000216 -0.000016 0.000396 3 C 0.000460 0.093306 -0.010481 -0.020890 4 H -0.000011 -0.010481 -0.000289 -0.000557 5 H -0.000005 -0.020890 -0.000557 0.000952 6 C -0.020939 -0.018456 0.000186 0.000460 7 H -0.000560 0.000186 0.000000 -0.000011 8 H 0.000956 0.000460 -0.000011 -0.000005 9 C -0.049712 0.438551 -0.044575 -0.049722 10 H 0.002271 -0.042345 -0.002380 0.002271 11 C 0.397120 -0.112908 0.003390 0.000553 12 H -0.024052 0.003390 -0.000062 -0.000041 13 H 0.474254 0.000554 -0.000041 0.001852 14 C 0.000554 5.372384 0.387682 0.397117 15 H -0.000041 0.387682 0.471809 -0.024062 16 H 0.001852 0.397117 -0.024062 0.474265 Mulliken charges: 1 1 C -0.225277 2 H 0.207391 3 C -0.433156 4 H 0.218331 5 H 0.223785 6 C -0.433267 7 H 0.218369 8 H 0.223824 9 C -0.225278 10 H 0.207390 11 C -0.433267 12 H 0.218369 13 H 0.223824 14 C -0.433155 15 H 0.218331 16 H 0.223785 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017886 3 C 0.008961 6 C 0.008926 9 C -0.017887 11 C 0.008926 14 C 0.008961 Electronic spatial extent (au): = 569.9939 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3694 YY= -35.6476 ZZ= -36.8700 XY= -0.0001 XZ= -2.0263 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4071 YY= 3.3147 ZZ= 2.0923 XY= -0.0001 XZ= -2.0263 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0028 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0048 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0003 YYZ= 0.0000 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.8656 YYYY= -308.1828 ZZZZ= -86.5073 XXXY= -0.0005 XXXZ= -13.2452 YYYX= -0.0002 YYYZ= -0.0001 ZZZX= -2.6591 ZZZY= 0.0000 XXYY= -111.4962 XXZZ= -73.4960 YYZZ= -68.8030 XXYZ= 0.0000 YYXZ= -4.0287 ZZXY= 0.0000 N-N= 2.317434953509D+02 E-N=-1.001829203099D+03 KE= 2.312276100838D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FTS|RHF|3-21G|C6H10|XJ1213|01-Mar-2016| 0||# opt=(ts,modredundant) freq rhf/3-21g geom=connectivity genchk||Ti tle Card Required||0,1|C,1.403736986,0.0004659099,0.3193996847|H,1.765 6713023,0.0005521697,1.3325546862|C,0.9855505123,-1.2057029884,-0.2280 834388|H,1.2961809788,-2.1249203001,0.236914373|H,0.8622929587,-1.2777 183029,-1.2927837552|C,0.9843983122,1.2062567975,-0.2279420447|H,1.294 0282763,2.1257857234,0.237092367|H,0.8609346121,1.2782331636,-1.292613 1224|C,-1.4036747527,-0.0004771032,-0.3194127173|H,-1.7656064614,-0.00 05601688,-1.3325687189|C,-0.9851643281,1.2055605273,0.2280208991|H,-1. 2954277676,2.1249116031,-0.2369427802|H,-0.8617455544,1.2775396361,1.2 926969151|C,-0.9846507759,-1.2064008698,0.227971117|H,-1.294644865,-2. 1257950803,-0.2371018944|H,-0.8613428035,-1.2784187472,1.2926652598||V ersion=EM64W-G09RevD.01|State=1-A|HF=-231.6193218|RMSD=1.426e-009|RMSF =7.442e-005|Dipole=0.0000081,0.0001565,-0.0000001|Quadrupole=-4.103724 3,2.4644138,1.6393104,-0.0023236,1.3401071,0.0004945|PG=C01 [X(C6H10)] ||@ TO DETECT ERRORS, THE PROGRAMMER MUST HAVE A CONNIVING MIND, ONE THAT DELIGHTS IN UNCOVERING FLAWS WHERE BEAUTY AND PERFECTION WERE ONCE THOUGHT TO LIE. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 01 14:59:34 2016. 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: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_freez5ts.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.403736986,0.0004659099,0.3193996847 H,0,1.7656713023,0.0005521697,1.3325546862 C,0,0.9855505123,-1.2057029884,-0.2280834388 H,0,1.2961809788,-2.1249203001,0.236914373 H,0,0.8622929587,-1.2777183029,-1.2927837552 C,0,0.9843983122,1.2062567975,-0.2279420447 H,0,1.2940282763,2.1257857234,0.237092367 H,0,0.8609346121,1.2782331636,-1.2926131224 C,0,-1.4036747527,-0.0004771032,-0.3194127173 H,0,-1.7656064614,-0.0005601688,-1.3325687189 C,0,-0.9851643281,1.2055605273,0.2280208991 H,0,-1.2954277676,2.1249116031,-0.2369427802 H,0,-0.8617455544,1.2775396361,1.2926969151 C,0,-0.9846507759,-1.2064008698,0.227971117 H,0,-1.294644865,-2.1257950803,-0.2371018944 H,0,-0.8613428035,-1.2784187472,1.2926652598 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) 1.3891 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.389 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.0223 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0759 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.0217 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.389 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3891 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0759 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1979 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.2016 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.504 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.9859 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.9079 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 101.8131 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8405 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 100.5743 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 96.4136 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.9928 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.9084 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 101.8263 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8397 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 100.5547 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 96.4067 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.2015 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1978 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.504 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 101.8264 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 100.5547 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 96.4065 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 118.9928 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.9084 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8398 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 101.8133 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 100.5741 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 96.4136 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.9858 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 118.9079 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8405 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.0421 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.5289 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 91.2384 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -177.7963 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 35.7169 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) -68.5157 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 18.0394 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 164.5383 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -91.2289 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 177.7928 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -35.7083 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) 68.5245 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) 54.9929 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) 177.8589 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) -66.3719 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) 177.8589 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) -59.2751 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) 56.4941 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) -66.3718 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) 56.4942 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) 172.2635 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) -55.0006 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) -177.8717 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) 66.3658 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) -177.8717 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) 59.2573 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) -56.5052 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) 66.3658 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) -56.5052 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) -172.2677 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) -91.2287 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 18.0397 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 164.5387 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) 68.524 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 177.7924 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -35.7086 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) 91.2381 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -18.0424 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -164.5291 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) -68.5153 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -177.7958 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 35.7175 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 1.403737 0.000466 0.319400 2 1 0 1.765671 0.000552 1.332555 3 6 0 0.985551 -1.205703 -0.228083 4 1 0 1.296181 -2.124920 0.236914 5 1 0 0.862293 -1.277718 -1.292784 6 6 0 0.984398 1.206257 -0.227942 7 1 0 1.294028 2.125786 0.237092 8 1 0 0.860935 1.278233 -1.292613 9 6 0 -1.403675 -0.000477 -0.319413 10 1 0 -1.765606 -0.000560 -1.332569 11 6 0 -0.985164 1.205561 0.228021 12 1 0 -1.295428 2.124912 -0.236943 13 1 0 -0.861746 1.277540 1.292697 14 6 0 -0.984651 -1.206401 0.227971 15 1 0 -1.294645 -2.125795 -0.237102 16 1 0 -0.861343 -1.278419 1.292665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075862 0.000000 3 C 1.389050 2.121139 0.000000 4 H 2.129704 2.436900 1.075953 0.000000 5 H 2.127452 3.056545 1.074228 1.801662 0.000000 6 C 1.389014 2.121146 2.411960 3.377875 2.705352 7 H 2.129741 2.437027 3.377923 4.250707 3.756429 8 H 2.127418 3.056554 2.705308 3.756374 2.555952 9 C 2.879174 3.574039 2.677556 3.480227 2.777302 10 H 3.574037 4.424116 3.200175 4.043603 2.922083 11 C 2.677210 3.199865 3.147370 4.036919 3.448568 12 H 3.479695 4.043087 4.036822 5.000205 4.165147 13 H 2.776803 2.921576 3.448445 4.165100 4.023228 14 C 2.677552 3.200174 2.022296 2.458852 2.393529 15 H 3.480222 4.043601 2.458850 2.633832 2.546778 16 H 2.777297 2.922082 2.393529 2.546779 3.107325 6 7 8 9 10 6 C 0.000000 7 H 1.075947 0.000000 8 H 1.074220 1.801642 0.000000 9 C 2.677212 3.479697 2.776810 0.000000 10 H 3.199865 4.043086 2.921580 1.075862 0.000000 11 C 2.021653 2.457970 2.392841 1.389015 2.121145 12 H 2.457970 2.632488 2.545821 2.129741 2.437026 13 H 2.392837 2.545817 3.106679 2.127419 3.056554 14 C 3.147368 4.036822 3.448444 1.389051 2.121138 15 H 4.036916 5.000203 4.165097 2.129704 2.436899 16 H 3.448568 4.165149 4.023229 2.127453 3.056545 11 12 13 14 15 11 C 0.000000 12 H 1.075947 0.000000 13 H 1.074220 1.801643 0.000000 14 C 2.411961 3.377924 2.705311 0.000000 15 H 3.377876 4.250707 3.756378 1.075953 0.000000 16 H 2.705356 3.756433 2.555958 1.074228 1.801662 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 -1.412486 -0.000052 0.278008 2 1 0 -1.804046 -0.000056 1.280086 3 6 0 -0.977981 1.205998 -0.256886 4 1 0 -1.301837 2.125301 0.198826 5 1 0 -0.823456 1.278014 -1.317500 6 6 0 -0.977646 -1.205962 -0.256831 7 1 0 -1.301121 -2.125405 0.198855 8 1 0 -0.822964 -1.277938 -1.317416 9 6 0 1.412490 -0.000032 -0.278005 10 1 0 1.804047 -0.000031 -1.280084 11 6 0 0.977663 -1.205950 0.256830 12 1 0 1.301150 -2.125387 -0.198858 13 1 0 0.822977 -1.277930 1.317415 14 6 0 0.977963 1.206012 0.256885 15 1 0 1.301803 2.125320 -0.198829 16 1 0 0.823436 1.278029 1.317498 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5915306 4.0308370 2.4710532 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 231.7434953509 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: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\Chair_ts_guess_freez5ts.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) = -231.619321762 A.U. after 1 cycles NFock= 1 Conv=0.14D-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 3.35D+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 5.47D-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= 5.25D-03 2.53D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.95D-05 3.24D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.97D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.77D-08 6.76D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 9.28D-10 8.96D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.37D-10 2.99D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.71D-12 5.41D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.05D-13 9.73D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-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= 1.44D+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 1.78D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 302 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17058 -11.16995 -11.16988 -11.16966 -11.15032 Alpha occ. eigenvalues -- -11.15031 -1.10050 -1.03238 -0.95508 -0.87211 Alpha occ. eigenvalues -- -0.76449 -0.74765 -0.65471 -0.63089 -0.60686 Alpha occ. eigenvalues -- -0.57232 -0.52882 -0.50794 -0.50743 -0.50300 Alpha occ. eigenvalues -- -0.47913 -0.33673 -0.28128 Alpha virt. eigenvalues -- 0.14444 0.20632 0.27999 0.28803 0.30972 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34089 0.37756 0.38031 Alpha virt. eigenvalues -- 0.38464 0.38822 0.41873 0.53037 0.53988 Alpha virt. eigenvalues -- 0.57325 0.57372 0.88005 0.88843 0.89366 Alpha virt. eigenvalues -- 0.93581 0.97934 0.98272 1.06959 1.07136 Alpha virt. eigenvalues -- 1.07505 1.09169 1.12144 1.14665 1.20025 Alpha virt. eigenvalues -- 1.26118 1.28980 1.29589 1.31555 1.33180 Alpha virt. eigenvalues -- 1.34300 1.38369 1.40631 1.41947 1.43384 Alpha virt. eigenvalues -- 1.45973 1.48866 1.61270 1.62776 1.67712 Alpha virt. eigenvalues -- 1.77718 1.95754 2.00057 2.28226 2.30746 Alpha virt. eigenvalues -- 2.75375 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303651 0.407718 0.438551 -0.044575 -0.049722 0.438359 2 H 0.407718 0.468596 -0.042345 -0.002380 0.002271 -0.042351 3 C 0.438551 -0.042345 5.372384 0.387682 0.397117 -0.112909 4 H -0.044575 -0.002380 0.387682 0.471809 -0.024062 0.003390 5 H -0.049722 0.002271 0.397117 -0.024062 0.474264 0.000553 6 C 0.438359 -0.042351 -0.112909 0.003390 0.000553 5.372739 7 H -0.044559 -0.002378 0.003390 -0.000062 -0.000041 0.387682 8 H -0.049712 0.002271 0.000554 -0.000041 0.001852 0.397120 9 C -0.052572 0.000011 -0.055610 0.001075 -0.006362 -0.055686 10 H 0.000011 0.000004 0.000216 -0.000016 0.000396 0.000216 11 C -0.055686 0.000216 -0.018456 0.000186 0.000460 0.093426 12 H 0.001079 -0.000016 0.000186 0.000000 -0.000011 -0.010524 13 H -0.006368 0.000397 0.000460 -0.000011 -0.000005 -0.020939 14 C -0.055610 0.000216 0.093306 -0.010481 -0.020890 -0.018456 15 H 0.001075 -0.000016 -0.010481 -0.000289 -0.000557 0.000186 16 H -0.006362 0.000396 -0.020890 -0.000557 0.000952 0.000460 7 8 9 10 11 12 1 C -0.044559 -0.049712 -0.052572 0.000011 -0.055686 0.001079 2 H -0.002378 0.002271 0.000011 0.000004 0.000216 -0.000016 3 C 0.003390 0.000554 -0.055610 0.000216 -0.018456 0.000186 4 H -0.000062 -0.000041 0.001075 -0.000016 0.000186 0.000000 5 H -0.000041 0.001852 -0.006362 0.000396 0.000460 -0.000011 6 C 0.387682 0.397120 -0.055686 0.000216 0.093426 -0.010524 7 H 0.471788 -0.024052 0.001079 -0.000016 -0.010524 -0.000291 8 H -0.024052 0.474254 -0.006368 0.000397 -0.020939 -0.000560 9 C 0.001079 -0.006368 5.303649 0.407718 0.438359 -0.044559 10 H -0.000016 0.000397 0.407718 0.468598 -0.042352 -0.002378 11 C -0.010524 -0.020939 0.438359 -0.042352 5.372739 0.387682 12 H -0.000291 -0.000560 -0.044559 -0.002378 0.387682 0.471788 13 H -0.000560 0.000956 -0.049712 0.002271 0.397120 -0.024052 14 C 0.000186 0.000460 0.438551 -0.042345 -0.112908 0.003390 15 H 0.000000 -0.000011 -0.044575 -0.002380 0.003390 -0.000062 16 H -0.000011 -0.000005 -0.049722 0.002271 0.000553 -0.000041 13 14 15 16 1 C -0.006368 -0.055610 0.001075 -0.006362 2 H 0.000397 0.000216 -0.000016 0.000396 3 C 0.000460 0.093306 -0.010481 -0.020890 4 H -0.000011 -0.010481 -0.000289 -0.000557 5 H -0.000005 -0.020890 -0.000557 0.000952 6 C -0.020939 -0.018456 0.000186 0.000460 7 H -0.000560 0.000186 0.000000 -0.000011 8 H 0.000956 0.000460 -0.000011 -0.000005 9 C -0.049712 0.438551 -0.044575 -0.049722 10 H 0.002271 -0.042345 -0.002380 0.002271 11 C 0.397120 -0.112908 0.003390 0.000553 12 H -0.024052 0.003390 -0.000062 -0.000041 13 H 0.474254 0.000554 -0.000041 0.001852 14 C 0.000554 5.372384 0.387682 0.397117 15 H -0.000041 0.387682 0.471809 -0.024062 16 H 0.001852 0.397117 -0.024062 0.474265 Mulliken charges: 1 1 C -0.225277 2 H 0.207391 3 C -0.433156 4 H 0.218331 5 H 0.223785 6 C -0.433267 7 H 0.218369 8 H 0.223824 9 C -0.225278 10 H 0.207390 11 C -0.433267 12 H 0.218369 13 H 0.223824 14 C -0.433155 15 H 0.218331 16 H 0.223785 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017886 3 C 0.008961 6 C 0.008926 9 C -0.017887 11 C 0.008926 14 C 0.008961 APT charges: 1 1 C -0.211916 2 H 0.027426 3 C 0.084008 4 H 0.017894 5 H -0.009639 6 C 0.083966 7 H 0.017885 8 H -0.009626 9 C -0.211919 10 H 0.027426 11 C 0.083970 12 H 0.017884 13 H -0.009626 14 C 0.084011 15 H 0.017894 16 H -0.009639 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.184489 3 C 0.092264 6 C 0.092225 9 C -0.184492 11 C 0.092228 14 C 0.092266 Electronic spatial extent (au): = 569.9939 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3694 YY= -35.6476 ZZ= -36.8700 XY= -0.0001 XZ= -2.0263 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4071 YY= 3.3147 ZZ= 2.0923 XY= -0.0001 XZ= -2.0263 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0028 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0048 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0003 YYZ= 0.0000 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.8656 YYYY= -308.1828 ZZZZ= -86.5073 XXXY= -0.0005 XXXZ= -13.2452 YYYX= -0.0002 YYYZ= -0.0001 ZZZX= -2.6591 ZZZY= 0.0000 XXYY= -111.4962 XXZZ= -73.4960 YYZZ= -68.8030 XXYZ= 0.0000 YYXZ= -4.0287 ZZXY= 0.0000 N-N= 2.317434953509D+02 E-N=-1.001829203103D+03 KE= 2.312276100848D+02 Exact polarizability: 64.144 0.000 70.955 -5.772 0.000 49.775 Approx polarizability: 63.819 0.000 69.218 -7.380 0.000 45.882 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 --- -817.8239 -10.6409 -7.3211 0.0006 0.0008 0.0010 Low frequencies --- 8.0701 209.3297 395.2567 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0042327 2.5591400 0.4520114 Diagonal vibrational hyperpolarizability: -0.0007016 -0.0376535 0.0002575 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 -- -817.8239 209.3297 395.2567 Red. masses -- 9.8871 2.2198 6.7599 Frc consts -- 3.8962 0.0573 0.6222 IR Inten -- 5.7695 1.5771 0.0000 Raman Activ -- 0.0002 0.0000 17.1290 Depolar (P) -- 0.3353 0.7196 0.3777 Depolar (U) -- 0.5023 0.8369 0.5483 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 2 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 3 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 4 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 5 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 6 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 7 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.25 0.01 0.02 8 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 9 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 10 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.04 11 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 12 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 13 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 14 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 15 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.25 -0.01 -0.02 16 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 4 5 6 A A A Frequencies -- 418.8610 422.0679 497.1375 Red. masses -- 4.3765 1.9981 1.8040 Frc consts -- 0.4524 0.2097 0.2627 IR Inten -- 0.0007 6.3729 0.0000 Raman Activ -- 17.2855 0.0014 3.8810 Depolar (P) -- 0.7500 0.7500 0.5452 Depolar (U) -- 0.8571 0.8571 0.7056 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.01 0.11 0.00 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 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 5 1 -0.26 0.23 -0.05 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 6 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 7 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 8 1 0.25 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 9 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.01 -0.11 0.00 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 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 13 1 0.25 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 14 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 16 1 -0.26 -0.23 -0.05 -0.18 0.24 -0.09 -0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 527.9403 574.4654 875.9496 Red. masses -- 1.5782 2.6374 1.6008 Frc consts -- 0.2592 0.5128 0.7237 IR Inten -- 1.2831 0.0000 170.2714 Raman Activ -- 0.0000 36.0199 0.0000 Depolar (P) -- 0.7500 0.7493 0.7433 Depolar (U) -- 0.8571 0.8567 0.8527 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.15 0.00 0.02 2 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.33 0.00 -0.18 3 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 4 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.36 -0.03 -0.12 5 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.14 -0.03 0.03 6 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 7 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.36 0.03 -0.11 8 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 9 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.02 10 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.33 0.00 -0.18 11 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 12 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.36 -0.03 -0.11 13 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.14 -0.03 0.03 14 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 15 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.36 0.03 -0.12 16 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.14 0.03 0.03 10 11 12 A A A Frequencies -- 876.4289 904.6260 909.4621 Red. masses -- 1.3903 1.1806 1.1440 Frc consts -- 0.6292 0.5692 0.5575 IR Inten -- 0.0004 30.2147 0.0020 Raman Activ -- 9.7800 0.0001 0.7407 Depolar (P) -- 0.7235 0.4232 0.7500 Depolar (U) -- 0.8396 0.5947 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 0.41 0.00 0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 3 6 0.01 -0.04 -0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 4 1 0.31 -0.02 0.16 -0.42 -0.02 -0.17 -0.21 0.11 -0.25 5 1 -0.14 0.06 -0.04 -0.18 -0.03 -0.05 0.29 -0.19 0.07 6 6 0.01 0.04 -0.02 0.02 0.04 0.01 0.02 0.03 -0.04 7 1 0.31 0.02 0.16 0.42 -0.02 0.17 0.21 0.11 0.26 8 1 -0.14 -0.06 -0.04 0.18 -0.03 0.05 -0.29 -0.19 -0.07 9 6 0.11 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 10 1 -0.41 0.00 -0.16 0.00 -0.11 0.00 0.00 0.06 0.00 11 6 -0.01 0.04 0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 12 1 -0.31 0.02 -0.16 -0.42 -0.02 -0.17 0.21 -0.11 0.26 13 1 0.14 -0.06 0.04 -0.18 -0.03 -0.05 -0.29 0.19 -0.07 14 6 -0.01 -0.04 0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 15 1 -0.31 -0.02 -0.16 0.42 -0.02 0.17 -0.21 -0.11 -0.25 16 1 0.14 0.06 0.04 0.18 -0.03 0.05 0.29 0.19 0.07 13 14 15 A A A Frequencies -- 1019.0217 1087.6585 1097.3478 Red. masses -- 1.2969 1.9413 1.2713 Frc consts -- 0.7935 1.3531 0.9019 IR Inten -- 3.5239 0.0000 38.8395 Raman Activ -- 0.0000 35.8582 0.0001 Depolar (P) -- 0.3191 0.1288 0.7499 Depolar (U) -- 0.4838 0.2282 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 2 1 0.00 -0.20 0.00 -0.33 0.00 -0.19 0.42 0.00 0.16 3 6 0.00 0.01 0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 4 1 -0.02 0.15 -0.22 0.14 -0.22 0.28 -0.12 0.14 -0.20 5 1 0.24 -0.29 0.10 0.03 0.09 0.01 0.25 -0.08 0.05 6 6 0.00 0.01 -0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 7 1 0.02 0.15 0.23 0.14 0.22 0.28 -0.11 -0.14 -0.20 8 1 -0.24 -0.29 -0.10 0.03 -0.09 0.01 0.24 0.08 0.05 9 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 10 1 0.00 -0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 11 6 0.00 0.01 0.08 0.03 0.12 0.02 -0.01 0.06 0.02 12 1 -0.02 0.15 -0.23 -0.14 0.22 -0.28 -0.11 0.14 -0.20 13 1 0.24 -0.29 0.10 -0.03 -0.09 -0.01 0.24 -0.08 0.05 14 6 0.00 0.01 -0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 15 1 0.02 0.15 0.22 -0.14 -0.22 -0.28 -0.12 -0.14 -0.20 16 1 -0.24 -0.29 -0.10 -0.03 0.09 -0.01 0.25 0.08 0.05 16 17 18 A A A Frequencies -- 1107.2145 1135.7355 1136.6655 Red. masses -- 1.0528 1.7043 1.0260 Frc consts -- 0.7605 1.2952 0.7810 IR Inten -- 0.0007 4.1731 2.7546 Raman Activ -- 3.5350 0.0000 0.0000 Depolar (P) -- 0.7500 0.7497 0.0850 Depolar (U) -- 0.8571 0.8569 0.1567 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 3 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 4 1 0.25 0.16 -0.10 0.31 0.27 -0.10 0.24 0.12 -0.06 5 1 -0.22 -0.25 -0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 6 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 7 1 -0.26 0.16 0.10 0.31 -0.27 -0.10 -0.24 0.12 0.06 8 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 9 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 11 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 12 1 -0.26 -0.16 0.10 0.31 0.27 -0.10 0.24 0.12 -0.06 13 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 14 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 15 1 0.25 -0.16 -0.10 0.31 -0.27 -0.10 -0.24 0.12 0.06 16 1 -0.22 0.25 -0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 19 20 21 A A A Frequencies -- 1164.6902 1221.6071 1246.6367 Red. masses -- 1.2585 1.1706 1.2332 Frc consts -- 1.0059 1.0293 1.1291 IR Inten -- 0.0000 0.0000 0.0002 Raman Activ -- 20.8720 12.3085 7.7407 Depolar (P) -- 0.6593 0.0837 0.7500 Depolar (U) -- 0.7946 0.1544 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 2 1 0.19 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 3 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 4 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 5 1 -0.16 0.00 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 6 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 7 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 8 1 -0.16 0.00 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 9 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 10 1 -0.19 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 11 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 12 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 13 1 0.16 0.00 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 14 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 15 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 16 1 0.16 0.00 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 22 23 24 A A A Frequencies -- 1266.4706 1368.0820 1391.6382 Red. masses -- 1.3430 1.4591 1.8749 Frc consts -- 1.2691 1.6090 2.1394 IR Inten -- 6.1721 2.9259 0.0000 Raman Activ -- 0.0005 0.0001 23.8404 Depolar (P) -- 0.7500 0.1507 0.2088 Depolar (U) -- 0.8571 0.2620 0.3455 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 3 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 4 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 5 1 0.40 0.08 0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 6 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 7 1 0.23 0.03 0.14 0.14 -0.09 -0.02 -0.12 0.10 0.06 8 1 0.40 -0.08 0.07 0.19 -0.19 -0.02 0.19 -0.39 -0.03 9 6 0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 11 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 12 1 0.23 -0.03 0.14 -0.14 -0.09 0.02 0.12 0.10 -0.06 13 1 0.40 0.08 0.07 -0.19 -0.19 0.02 -0.19 -0.39 0.03 14 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 15 1 0.23 0.03 0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 16 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1412.1041 1414.4577 1575.4877 Red. masses -- 1.3639 1.9629 1.4000 Frc consts -- 1.6024 2.3138 2.0475 IR Inten -- 0.0005 1.1834 4.9526 Raman Activ -- 26.1418 0.0122 0.0000 Depolar (P) -- 0.7500 0.7500 0.3519 Depolar (U) -- 0.8571 0.8571 0.5207 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 0.02 0.17 0.00 -0.50 0.00 3 6 0.03 0.05 -0.05 0.04 0.02 -0.08 0.02 -0.01 -0.02 4 1 -0.05 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 5 1 0.08 0.20 -0.04 0.12 0.37 -0.04 0.00 -0.14 -0.03 6 6 -0.03 0.05 0.05 0.05 -0.03 -0.08 -0.02 -0.01 0.02 7 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 8 1 -0.07 0.19 0.04 0.12 -0.39 -0.05 0.00 -0.14 0.03 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 -0.02 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 0.05 0.05 0.03 -0.08 0.02 -0.01 -0.02 12 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 13 1 -0.07 -0.19 0.04 0.12 0.39 -0.05 0.00 -0.14 -0.03 14 6 0.03 -0.05 -0.05 0.04 -0.02 -0.08 -0.02 -0.01 0.02 15 1 -0.05 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 16 1 0.08 -0.20 -0.04 0.12 -0.37 -0.04 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1606.0802 1677.8621 1679.5106 Red. masses -- 1.2426 1.4349 1.2238 Frc consts -- 1.8885 2.3801 2.0340 IR Inten -- 0.0000 0.1942 11.4725 Raman Activ -- 18.4100 0.0001 0.0000 Depolar (P) -- 0.7500 0.7119 0.7494 Depolar (U) -- 0.8571 0.8317 0.8567 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 3 6 0.00 0.00 0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 4 1 0.07 0.19 -0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 5 1 -0.08 0.26 0.02 -0.11 0.34 0.03 -0.07 0.33 0.05 6 6 0.00 0.00 -0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 7 1 -0.07 0.19 0.29 0.01 0.08 0.29 0.07 -0.15 -0.32 8 1 0.08 0.26 -0.02 0.11 0.34 -0.03 -0.07 -0.33 0.05 9 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 11 6 0.00 0.00 -0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 12 1 -0.07 -0.19 0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 13 1 0.08 -0.26 -0.02 -0.11 0.34 0.03 -0.07 0.33 0.05 14 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 15 1 0.07 -0.19 -0.29 0.01 0.08 0.29 0.07 -0.15 -0.32 16 1 -0.08 -0.26 0.02 0.11 0.34 -0.03 -0.07 -0.33 0.05 31 32 33 A A A Frequencies -- 1680.7619 1732.5945 3299.4339 Red. masses -- 1.2192 2.5288 1.0605 Frc consts -- 2.0293 4.4725 6.8022 IR Inten -- 0.0000 0.0000 18.9324 Raman Activ -- 18.7298 3.4247 0.0933 Depolar (P) -- 0.7469 0.7500 0.7500 Depolar (U) -- 0.8551 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 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 0.11 -0.33 -0.17 5 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 -0.05 -0.01 0.27 6 6 0.01 -0.06 -0.03 -0.02 0.12 0.03 0.00 -0.03 -0.01 7 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 0.10 0.31 -0.16 8 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 -0.04 0.01 0.24 9 6 0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 -0.02 10 1 0.02 0.00 -0.03 0.00 -0.34 0.00 -0.11 0.00 0.26 11 6 -0.01 -0.06 0.03 -0.02 -0.12 0.03 0.00 0.03 -0.01 12 1 0.06 0.15 -0.33 0.03 0.02 -0.22 0.10 -0.31 -0.16 13 1 -0.07 0.32 0.05 -0.04 0.32 0.06 -0.04 -0.01 0.24 14 6 -0.01 0.06 0.03 0.02 -0.12 -0.03 0.00 -0.03 -0.01 15 1 0.06 -0.15 -0.33 -0.03 0.02 0.22 0.11 0.33 -0.17 16 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 -0.05 0.01 0.27 34 35 36 A A A Frequencies -- 3299.9750 3304.1530 3306.3105 Red. masses -- 1.0589 1.0636 1.0571 Frc consts -- 6.7937 6.8417 6.8084 IR Inten -- 0.0361 0.0061 42.0712 Raman Activ -- 48.3512 146.4108 0.0191 Depolar (P) -- 0.7500 0.2766 0.3952 Depolar (U) -- 0.8571 0.4334 0.5665 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 0.00 0.00 -0.01 -0.15 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 1 0.10 -0.31 -0.16 0.10 -0.30 -0.15 -0.11 0.31 0.16 5 1 -0.05 -0.01 0.31 -0.04 -0.01 0.23 0.05 0.02 -0.33 6 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 7 1 -0.11 -0.33 0.18 0.10 0.29 -0.15 0.11 0.31 -0.16 8 1 0.06 -0.01 -0.33 -0.04 0.01 0.22 -0.06 0.02 0.34 9 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.15 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 1 -0.11 0.33 0.18 -0.10 0.29 0.15 -0.11 0.31 0.16 13 1 0.06 0.01 -0.33 0.04 0.01 -0.22 0.06 0.02 -0.34 14 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 15 1 0.10 0.31 -0.16 -0.10 -0.30 0.15 0.11 0.31 -0.16 16 1 -0.05 0.01 0.31 0.04 -0.01 -0.23 -0.05 0.02 0.33 37 38 39 A A A Frequencies -- 3316.8527 3319.4864 3372.8669 Red. masses -- 1.0876 1.0834 1.1146 Frc consts -- 7.0498 7.0334 7.4711 IR Inten -- 26.6606 0.0001 6.3080 Raman Activ -- 0.0000 322.1776 0.0023 Depolar (P) -- 0.6728 0.1392 0.6450 Depolar (U) -- 0.8044 0.2443 0.7842 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 2 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.02 0.04 4 1 -0.02 0.08 0.04 -0.04 0.12 0.06 0.10 -0.29 -0.14 5 1 0.04 0.01 -0.22 0.04 0.02 -0.26 0.06 0.03 -0.36 6 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 -0.04 7 1 -0.02 -0.08 0.04 -0.04 -0.12 0.06 -0.10 -0.29 0.14 8 1 0.04 -0.01 -0.22 0.04 -0.02 -0.26 -0.06 0.03 0.36 9 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 10 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 12 1 -0.02 0.08 0.04 0.04 -0.12 -0.06 0.10 -0.29 -0.14 13 1 0.04 0.01 -0.22 -0.04 -0.02 0.26 0.06 0.03 -0.36 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.04 15 1 -0.02 -0.08 0.04 0.04 0.12 -0.06 -0.10 -0.29 0.14 16 1 0.04 -0.01 -0.22 -0.04 0.02 0.26 -0.06 0.03 0.36 40 41 42 A A A Frequencies -- 3378.4753 3378.8316 3383.3312 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4956 7.4906 7.5012 IR Inten -- 0.0001 0.0016 43.1245 Raman Activ -- 124.9493 93.4642 0.0033 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 1 0.09 -0.28 -0.14 -0.10 0.28 0.13 -0.09 0.27 0.13 5 1 0.06 0.03 -0.35 -0.06 -0.03 0.38 -0.06 -0.03 0.36 6 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 7 1 0.10 0.29 -0.14 0.09 0.28 -0.13 -0.09 -0.27 0.13 8 1 0.06 -0.03 -0.35 0.06 -0.03 -0.37 -0.06 0.03 0.36 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 -0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 0.16 11 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 12 1 -0.10 0.29 0.14 0.09 -0.28 -0.13 -0.09 0.27 0.13 13 1 -0.06 -0.03 0.35 0.06 0.03 -0.37 -0.06 -0.03 0.36 14 6 0.01 0.02 -0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 15 1 -0.09 -0.28 0.14 -0.10 -0.28 0.13 -0.09 -0.27 0.13 16 1 -0.06 0.03 0.35 -0.06 0.03 0.38 -0.06 0.03 0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.05874 447.73361 730.35302 X 0.99990 0.00000 -0.01382 Y 0.00000 1.00000 0.00000 Z 0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22036 0.19345 0.11859 Rotational constants (GHZ): 4.59153 4.03084 2.47105 1 imaginary frequencies ignored. Zero-point vibrational energy 400706.3 (Joules/Mol) 95.77111 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.18 568.69 602.65 607.26 715.27 (Kelvin) 759.59 826.53 1260.29 1260.98 1301.55 1308.51 1466.14 1564.90 1578.84 1593.03 1634.07 1635.41 1675.73 1757.62 1793.63 1822.17 1968.36 2002.25 2031.70 2035.09 2266.77 2310.79 2414.07 2416.44 2418.24 2492.81 4747.14 4747.92 4753.93 4757.04 4772.21 4775.99 4852.80 4860.87 4861.38 4867.85 Zero-point correction= 0.152621 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124113 Sum of electronic and zero-point Energies= -231.466701 Sum of electronic and thermal Energies= -231.461339 Sum of electronic and thermal Enthalpies= -231.460395 Sum of electronic and thermal Free Energies= -231.495209 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.854 73.271 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.358 14.893 7.786 Vibration 1 0.642 1.827 2.050 Vibration 2 0.762 1.480 0.980 Vibration 3 0.782 1.429 0.896 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.496 Q Log10(Q) Ln(Q) Total Bot 0.816655D-57 -57.087961 -131.449888 Total V=0 0.129619D+14 13.112669 30.193035 Vib (Bot) 0.217716D-69 -69.662110 -160.402936 Vib (Bot) 1 0.949075D+00 -0.022700 -0.052268 Vib (Bot) 2 0.452498D+00 -0.344383 -0.792971 Vib (Bot) 3 0.419571D+00 -0.377194 -0.868521 Vib (Bot) 4 0.415363D+00 -0.381572 -0.878602 Vib (Bot) 5 0.331438D+00 -0.479598 -1.104315 Vib (Bot) 6 0.303511D+00 -0.517826 -1.192338 Vib (Bot) 7 0.266728D+00 -0.573932 -1.321526 Vib (V=0) 0.345557D+01 0.538520 1.239988 Vib (V=0) 1 0.157273D+01 0.196653 0.452811 Vib (V=0) 2 0.117436D+01 0.069799 0.160719 Vib (V=0) 3 0.115272D+01 0.061723 0.142122 Vib (V=0) 4 0.115002D+01 0.060706 0.139780 Vib (V=0) 5 0.109988D+01 0.041344 0.095197 Vib (V=0) 6 0.108491D+01 0.035393 0.081496 Vib (V=0) 7 0.106670D+01 0.028040 0.064566 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128337D+06 5.108351 11.762414 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069394 -0.000093112 -0.000066325 2 1 -0.000004779 0.000003239 -0.000017767 3 6 -0.000067342 -0.000106614 0.000108565 4 1 -0.000045593 -0.000059849 -0.000025347 5 1 0.000005133 0.000020232 0.000015301 6 6 -0.000170929 0.000199940 0.000067396 7 1 -0.000008870 0.000055848 -0.000030270 8 1 0.000045700 -0.000019583 0.000001336 9 6 -0.000067849 -0.000092987 0.000065612 10 1 0.000004434 0.000003210 0.000017855 11 6 0.000170748 0.000199559 -0.000067304 12 1 0.000008722 0.000055910 0.000030420 13 1 -0.000046010 -0.000019483 -0.000001276 14 6 0.000066917 -0.000106806 -0.000108463 15 1 0.000045465 -0.000059753 0.000025437 16 1 -0.000005140 0.000020249 -0.000015169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199940 RMS 0.000074422 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000209758 RMS 0.000046932 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 --- -0.07447 0.00547 0.01090 0.01455 0.01663 Eigenvalues --- 0.02068 0.02902 0.03080 0.04508 0.04658 Eigenvalues --- 0.04984 0.05223 0.06161 0.06299 0.06412 Eigenvalues --- 0.06662 0.06709 0.06838 0.07154 0.08301 Eigenvalues --- 0.08359 0.08695 0.10382 0.12711 0.13935 Eigenvalues --- 0.16241 0.17238 0.18087 0.36689 0.38833 Eigenvalues --- 0.38926 0.39068 0.39142 0.39265 0.39270 Eigenvalues --- 0.39646 0.39723 0.39828 0.39830 0.47218 Eigenvalues --- 0.51528 0.54475 Eigenvectors required to have negative eigenvalues: R6 R9 R12 R2 R11 1 0.55204 -0.55174 -0.14730 -0.14730 0.14728 R3 D10 D35 D4 D41 1 0.14728 0.11265 0.11265 0.11248 0.11248 Angle between quadratic step and forces= 61.65 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051203 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 -0.00002 0.00000 -0.00002 -0.00002 2.03306 R2 2.62492 0.00011 0.00000 0.00041 0.00041 2.62534 R3 2.62486 0.00021 0.00000 0.00048 0.00048 2.62534 R4 2.03326 0.00003 0.00000 0.00007 0.00007 2.03333 R5 2.03000 -0.00002 0.00000 0.00002 0.00002 2.03002 R6 3.82158 -0.00010 0.00000 -0.00353 -0.00353 3.81806 R7 2.03324 0.00003 0.00000 0.00009 0.00009 2.03333 R8 2.02998 -0.00001 0.00000 0.00004 0.00004 2.03002 R9 3.82037 -0.00008 0.00000 -0.00231 -0.00231 3.81806 R10 2.03309 -0.00002 0.00000 -0.00002 -0.00002 2.03306 R11 2.62486 0.00021 0.00000 0.00048 0.00048 2.62534 R12 2.62493 0.00011 0.00000 0.00041 0.00041 2.62534 R13 2.03324 0.00003 0.00000 0.00009 0.00009 2.03333 R14 2.02998 -0.00001 0.00000 0.00004 0.00004 2.03002 R15 2.03326 0.00003 0.00000 0.00007 0.00007 2.03333 R16 2.03000 -0.00002 0.00000 0.00002 0.00002 2.03002 A1 2.06294 -0.00003 0.00000 -0.00011 -0.00011 2.06283 A2 2.06301 -0.00004 0.00000 -0.00018 -0.00018 2.06283 A3 2.10319 0.00006 0.00000 -0.00005 -0.00005 2.10314 A4 2.07670 0.00006 0.00000 0.00038 0.00038 2.07708 A5 2.07533 -0.00003 0.00000 -0.00059 -0.00059 2.07474 A6 1.77697 0.00000 0.00000 0.00065 0.00065 1.77762 A7 1.98689 -0.00001 0.00000 -0.00038 -0.00038 1.98651 A8 1.75535 -0.00003 0.00000 -0.00007 -0.00007 1.75528 A9 1.68274 0.00000 0.00000 0.00042 0.00043 1.68316 A10 2.07682 0.00005 0.00000 0.00026 0.00026 2.07707 A11 2.07534 -0.00005 0.00000 -0.00060 -0.00060 2.07474 A12 1.77720 -0.00002 0.00000 0.00042 0.00042 1.77762 A13 1.98688 -0.00002 0.00000 -0.00037 -0.00037 1.98651 A14 1.75501 0.00000 0.00000 0.00027 0.00027 1.75528 A15 1.68262 0.00004 0.00000 0.00055 0.00055 1.68316 A16 2.06300 -0.00004 0.00000 -0.00018 -0.00018 2.06283 A17 2.06294 -0.00003 0.00000 -0.00011 -0.00011 2.06283 A18 2.10319 0.00006 0.00000 -0.00005 -0.00005 2.10314 A19 1.77721 -0.00002 0.00000 0.00042 0.00042 1.77762 A20 1.75501 0.00000 0.00000 0.00027 0.00027 1.75528 A21 1.68261 0.00004 0.00000 0.00055 0.00055 1.68316 A22 2.07682 0.00005 0.00000 0.00026 0.00026 2.07707 A23 2.07534 -0.00005 0.00000 -0.00060 -0.00060 2.07474 A24 1.98688 -0.00002 0.00000 -0.00037 -0.00037 1.98651 A25 1.77698 0.00000 0.00000 0.00065 0.00065 1.77762 A26 1.75535 -0.00003 0.00000 -0.00007 -0.00007 1.75528 A27 1.68273 0.00000 0.00000 0.00043 0.00043 1.68316 A28 2.07669 0.00006 0.00000 0.00038 0.00038 2.07708 A29 2.07533 -0.00003 0.00000 -0.00059 -0.00059 2.07474 A30 1.98689 -0.00001 0.00000 -0.00038 -0.00038 1.98651 D1 -0.31489 0.00001 0.00000 -0.00067 -0.00067 -0.31556 D2 -2.87157 -0.00001 0.00000 0.00054 0.00054 -2.87103 D3 1.59241 0.00001 0.00000 -0.00017 -0.00017 1.59224 D4 -3.10313 0.00003 0.00000 0.00045 0.00045 -3.10268 D5 0.62338 0.00000 0.00000 0.00165 0.00165 0.62503 D6 -1.19583 0.00002 0.00000 0.00095 0.00095 -1.19487 D7 0.31485 0.00001 0.00000 0.00072 0.00072 0.31557 D8 2.87173 -0.00001 0.00000 -0.00070 -0.00070 2.87103 D9 -1.59224 0.00000 0.00000 0.00000 0.00000 -1.59224 D10 3.10307 0.00000 0.00000 -0.00039 -0.00039 3.10268 D11 -0.62323 -0.00002 0.00000 -0.00181 -0.00181 -0.62503 D12 1.19598 -0.00001 0.00000 -0.00110 -0.00110 1.19487 D13 0.95981 -0.00006 0.00000 -0.00031 -0.00031 0.95950 D14 3.10422 -0.00001 0.00000 0.00031 0.00031 3.10454 D15 -1.15841 -0.00003 0.00000 0.00001 0.00001 -1.15839 D16 3.10422 -0.00001 0.00000 0.00031 0.00031 3.10454 D17 -1.03455 0.00005 0.00000 0.00093 0.00093 -1.03362 D18 0.98601 0.00003 0.00000 0.00063 0.00063 0.98664 D19 -1.15841 -0.00003 0.00000 0.00001 0.00001 -1.15839 D20 0.98601 0.00003 0.00000 0.00063 0.00063 0.98664 D21 3.00656 0.00001 0.00000 0.00033 0.00033 3.00690 D22 -0.95994 0.00007 0.00000 0.00044 0.00044 -0.95950 D23 -3.10445 0.00002 0.00000 -0.00009 -0.00009 -3.10453 D24 1.15830 0.00002 0.00000 0.00009 0.00009 1.15839 D25 -3.10445 0.00002 0.00000 -0.00009 -0.00009 -3.10453 D26 1.03424 -0.00003 0.00000 -0.00062 -0.00062 1.03362 D27 -0.98620 -0.00003 0.00000 -0.00044 -0.00044 -0.98664 D28 1.15830 0.00002 0.00000 0.00009 0.00009 1.15839 D29 -0.98620 -0.00003 0.00000 -0.00044 -0.00044 -0.98664 D30 -3.00664 -0.00002 0.00000 -0.00026 -0.00026 -3.00690 D31 -1.59224 0.00000 0.00000 0.00000 0.00000 -1.59224 D32 0.31485 0.00001 0.00000 0.00071 0.00071 0.31557 D33 2.87174 -0.00001 0.00000 -0.00071 -0.00071 2.87103 D34 1.19597 -0.00001 0.00000 -0.00110 -0.00110 1.19487 D35 3.10306 0.00000 0.00000 -0.00038 -0.00038 3.10268 D36 -0.62323 -0.00002 0.00000 -0.00180 -0.00180 -0.62503 D37 1.59241 0.00001 0.00000 -0.00016 -0.00016 1.59224 D38 -0.31490 0.00001 0.00000 -0.00067 -0.00067 -0.31556 D39 -2.87157 -0.00001 0.00000 0.00054 0.00054 -2.87103 D40 -1.19582 0.00002 0.00000 0.00094 0.00094 -1.19487 D41 -3.10312 0.00003 0.00000 0.00044 0.00044 -3.10268 D42 0.62339 0.00000 0.00000 0.00164 0.00164 0.62503 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.002042 0.001800 NO RMS Displacement 0.000512 0.001200 YES Predicted change in Energy=-7.160002D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RHF|3-21G|C6H10|XJ1213|01-Mar-2016 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,1.403736986,0.0004659099,0.3193996847|H,1.765 6713023,0.0005521697,1.3325546862|C,0.9855505123,-1.2057029884,-0.2280 834388|H,1.2961809788,-2.1249203001,0.236914373|H,0.8622929587,-1.2777 183029,-1.2927837552|C,0.9843983122,1.2062567975,-0.2279420447|H,1.294 0282763,2.1257857234,0.237092367|H,0.8609346121,1.2782331636,-1.292613 1224|C,-1.4036747527,-0.0004771032,-0.3194127173|H,-1.7656064614,-0.00 05601688,-1.3325687189|C,-0.9851643281,1.2055605273,0.2280208991|H,-1. 2954277676,2.1249116031,-0.2369427802|H,-0.8617455544,1.2775396361,1.2 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WEINBERG 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 Tue Mar 01 14:59:43 2016.