Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4644. 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 12-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_hessian_IRC_step44_ optimisation.chk Default route: MaxDisk=10GB --------------------------------- # opt rhf/3-21g geom=connectivity --------------------------------- 1/18=20,19=15,38=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; 1/18=20,19=15/3(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; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------------------- Chair TS - Optimisation of step 44 of the IRC --------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.51899 0.07696 -0.27781 H -1.61496 0.10951 -1.35039 C -2.06626 1.02309 0.45482 H -2.61337 1.83477 0.01448 H -1.98719 1.02815 1.52685 C -0.73083 -1.08957 0.26232 H -0.72609 -1.06607 1.34694 H -1.2069 -2.01762 -0.04286 C 1.51902 0.07628 0.27781 H 1.61501 0.10879 1.35039 C 0.73034 -1.08991 -0.26231 H 1.20598 -2.01816 0.04288 H 0.7256 -1.06641 -1.34693 C 2.06672 1.02215 -0.45482 H 1.98765 1.02724 -1.52686 H 2.61419 1.83358 -0.01449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0774 estimate D2E/DX2 ! ! R2 R(1,3) 1.3158 estimate D2E/DX2 ! ! R3 R(1,6) 1.5079 estimate D2E/DX2 ! ! R4 R(3,4) 1.0733 estimate D2E/DX2 ! ! R5 R(3,5) 1.075 estimate D2E/DX2 ! ! R6 R(6,7) 1.0849 estimate D2E/DX2 ! ! R7 R(6,8) 1.0868 estimate D2E/DX2 ! ! R8 R(6,11) 1.5525 estimate D2E/DX2 ! ! R9 R(9,10) 1.0774 estimate D2E/DX2 ! ! R10 R(9,11) 1.5079 estimate D2E/DX2 ! ! R11 R(9,14) 1.3158 estimate D2E/DX2 ! ! R12 R(11,12) 1.0868 estimate D2E/DX2 ! ! R13 R(11,13) 1.0849 estimate D2E/DX2 ! ! R14 R(14,15) 1.075 estimate D2E/DX2 ! ! R15 R(14,16) 1.0733 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.7052 estimate D2E/DX2 ! ! A2 A(2,1,6) 115.2484 estimate D2E/DX2 ! ! A3 A(3,1,6) 125.0448 estimate D2E/DX2 ! ! A4 A(1,3,4) 121.8253 estimate D2E/DX2 ! ! A5 A(1,3,5) 121.8742 estimate D2E/DX2 ! ! A6 A(4,3,5) 116.3001 estimate D2E/DX2 ! ! A7 A(1,6,7) 110.0987 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.3343 estimate D2E/DX2 ! ! A9 A(1,6,11) 111.781 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.5275 estimate D2E/DX2 ! ! A11 A(7,6,11) 109.4956 estimate D2E/DX2 ! ! A12 A(8,6,11) 108.4944 estimate D2E/DX2 ! ! A13 A(10,9,11) 115.2484 estimate D2E/DX2 ! ! A14 A(10,9,14) 119.7052 estimate D2E/DX2 ! ! A15 A(11,9,14) 125.0449 estimate D2E/DX2 ! ! A16 A(6,11,9) 111.781 estimate D2E/DX2 ! ! A17 A(6,11,12) 108.4944 estimate D2E/DX2 ! ! A18 A(6,11,13) 109.4957 estimate D2E/DX2 ! ! A19 A(9,11,12) 109.3342 estimate D2E/DX2 ! ! A20 A(9,11,13) 110.0987 estimate D2E/DX2 ! ! A21 A(12,11,13) 107.5275 estimate D2E/DX2 ! ! A22 A(9,14,15) 121.8742 estimate D2E/DX2 ! ! A23 A(9,14,16) 121.8254 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.1322 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -179.6331 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 179.6641 estimate D2E/DX2 ! ! D4 D(6,1,3,5) -0.1011 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -177.3538 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -59.433 estimate D2E/DX2 ! ! D7 D(2,1,6,11) 60.7139 estimate D2E/DX2 ! ! D8 D(3,1,6,7) 3.0957 estimate D2E/DX2 ! ! D9 D(3,1,6,8) 121.0166 estimate D2E/DX2 ! ! D10 D(3,1,6,11) -118.8366 estimate D2E/DX2 ! ! D11 D(1,6,11,9) 67.1897 estimate D2E/DX2 ! ! D12 D(1,6,11,12) -172.1728 estimate D2E/DX2 ! ! D13 D(1,6,11,13) -55.0886 estimate D2E/DX2 ! ! D14 D(7,6,11,9) -55.0886 estimate D2E/DX2 ! ! D15 D(7,6,11,12) 65.5489 estimate D2E/DX2 ! ! D16 D(7,6,11,13) -177.3669 estimate D2E/DX2 ! ! D17 D(8,6,11,9) -172.1727 estimate D2E/DX2 ! ! D18 D(8,6,11,12) -51.5352 estimate D2E/DX2 ! ! D19 D(8,6,11,13) 65.549 estimate D2E/DX2 ! ! D20 D(10,9,11,6) 60.7139 estimate D2E/DX2 ! ! D21 D(10,9,11,12) -59.433 estimate D2E/DX2 ! ! D22 D(10,9,11,13) -177.3538 estimate D2E/DX2 ! ! D23 D(14,9,11,6) -118.8365 estimate D2E/DX2 ! ! D24 D(14,9,11,12) 121.0166 estimate D2E/DX2 ! ! D25 D(14,9,11,13) 3.0958 estimate D2E/DX2 ! ! D26 D(10,9,14,15) -179.633 estimate D2E/DX2 ! ! D27 D(10,9,14,16) 0.1322 estimate D2E/DX2 ! ! D28 D(11,9,14,15) -0.1011 estimate D2E/DX2 ! ! D29 D(11,9,14,16) 179.664 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.518986 0.076962 -0.277808 2 1 0 -1.614962 0.109506 -1.350391 3 6 0 -2.066255 1.023091 0.454816 4 1 0 -2.613365 1.834766 0.014476 5 1 0 -1.987185 1.028152 1.526850 6 6 0 -0.730828 -1.089574 0.262319 7 1 0 -0.726086 -1.066073 1.346941 8 1 0 -1.206895 -2.017619 -0.042863 9 6 0 1.519021 0.076277 0.277807 10 1 0 1.615011 0.108787 1.350390 11 6 0 0.730335 -1.089907 -0.262310 12 1 0 1.205983 -2.018164 0.042881 13 1 0 0.725604 -1.066413 -1.346932 14 6 0 2.066718 1.022152 -0.454824 15 1 0 1.987650 1.027240 -1.526859 16 1 0 2.614194 1.833584 -0.014491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.315827 2.072939 0.000000 4 H 2.091165 2.415821 1.073334 0.000000 5 H 2.093027 3.043185 1.074958 1.824829 0.000000 6 C 1.507891 2.195523 2.506746 3.486708 2.768074 7 H 2.138932 3.073709 2.637527 3.708389 2.451228 8 H 2.130697 2.529982 3.198766 4.101502 3.514196 9 C 3.088397 3.531853 3.712411 4.498693 3.841830 10 H 3.531852 4.210338 3.897400 4.758449 3.721853 11 C 2.534022 2.850075 3.577701 4.450916 3.882291 12 H 3.452224 3.798147 4.486253 5.425246 4.656021 13 H 2.736515 2.619360 3.925150 4.628065 4.472700 14 C 3.712411 3.897400 4.231892 4.773234 4.512338 15 H 3.841829 3.721853 4.512339 4.919060 5.012430 16 H 4.498692 4.758449 4.773233 5.227639 4.919059 6 7 8 9 10 6 C 0.000000 7 H 1.084887 0.000000 8 H 1.086758 1.751620 0.000000 9 C 2.534022 2.736515 3.452224 0.000000 10 H 2.850075 2.619359 3.798146 1.077360 0.000000 11 C 1.552493 2.170580 2.159089 1.507892 2.195523 12 H 2.159090 2.517924 2.414401 2.130696 2.529981 13 H 2.170580 3.060123 2.517924 2.138931 3.073709 14 C 3.577701 3.925149 4.486253 1.315827 2.072938 15 H 3.882291 4.472700 4.656021 2.093027 3.043185 16 H 4.450915 4.628064 5.425246 2.091165 2.415821 11 12 13 14 15 11 C 0.000000 12 H 1.086758 0.000000 13 H 1.084887 1.751620 0.000000 14 C 2.506746 3.198765 2.637527 0.000000 15 H 2.768075 3.514196 2.451228 1.074959 0.000000 16 H 3.486709 4.101501 3.708390 1.073334 1.824830 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 -1.475147 -0.079059 0.456607 2 1 0 -1.442802 -0.111586 1.532990 3 6 0 -2.105928 -1.025061 -0.205659 4 1 0 -2.596928 -1.836614 0.296680 5 1 0 -2.155002 -1.030136 -1.279484 6 6 0 -0.756607 1.087301 -0.173505 7 1 0 -0.880983 1.063803 -1.250983 8 1 0 -1.192763 2.015452 0.186143 9 6 0 1.475147 -0.079059 -0.456607 10 1 0 1.442802 -0.111587 -1.532990 11 6 0 0.756607 1.087301 0.173505 12 1 0 1.192764 2.015451 -0.186144 13 1 0 0.880983 1.063804 1.250983 14 6 0 2.105928 -1.025061 0.205659 15 1 0 2.155001 -1.030136 1.279485 16 1 0 2.596927 -1.836615 -0.296680 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5327383 2.2747942 1.8233744 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 219.2353442353 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= 8.98D-03 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=4722989. 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) = -231.691578877 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0018 ********************************************************************** 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 -- -11.16956 -11.16933 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51982 -0.50200 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35859 0.36338 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43687 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89772 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95039 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46272 1.48948 1.62490 1.62996 1.66645 Alpha virt. eigenvalues -- 1.71653 1.77846 1.97616 2.18223 2.27659 Alpha virt. eigenvalues -- 2.48300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267895 0.398271 0.548312 -0.051179 -0.054759 0.268844 2 H 0.398271 0.462423 -0.040426 -0.002170 0.002328 -0.041344 3 C 0.548312 -0.040426 5.185862 0.396277 0.399826 -0.078620 4 H -0.051179 -0.002170 0.396277 0.467699 -0.021811 0.002621 5 H -0.054759 0.002328 0.399826 -0.021811 0.471516 -0.002003 6 C 0.268844 -0.041344 -0.078620 0.002621 -0.002003 5.459646 7 H -0.049950 0.002264 0.001887 0.000054 0.002350 0.391173 8 H -0.048455 -0.000441 0.000915 -0.000063 0.000067 0.387635 9 C 0.001075 0.000144 0.000818 0.000007 0.000060 -0.091708 10 H 0.000144 0.000013 0.000025 0.000000 0.000032 -0.000211 11 C -0.091708 -0.000211 0.000742 -0.000071 -0.000006 0.246645 12 H 0.003914 -0.000032 -0.000048 0.000001 0.000000 -0.044728 13 H -0.001501 0.001932 0.000118 0.000000 0.000006 -0.041275 14 C 0.000818 0.000025 -0.000011 0.000009 0.000002 0.000742 15 H 0.000060 0.000032 0.000002 0.000000 0.000000 -0.000006 16 H 0.000007 0.000000 0.000009 0.000000 0.000000 -0.000071 7 8 9 10 11 12 1 C -0.049950 -0.048455 0.001075 0.000144 -0.091708 0.003914 2 H 0.002264 -0.000441 0.000144 0.000013 -0.000211 -0.000032 3 C 0.001887 0.000915 0.000818 0.000025 0.000742 -0.000048 4 H 0.000054 -0.000063 0.000007 0.000000 -0.000071 0.000001 5 H 0.002350 0.000067 0.000060 0.000032 -0.000006 0.000000 6 C 0.391173 0.387635 -0.091708 -0.000211 0.246645 -0.044728 7 H 0.500306 -0.023300 -0.001501 0.001932 -0.041275 -0.000989 8 H -0.023300 0.504488 0.003914 -0.000032 -0.044728 -0.001539 9 C -0.001501 0.003914 5.267896 0.398271 0.268844 -0.048455 10 H 0.001932 -0.000032 0.398271 0.462423 -0.041344 -0.000441 11 C -0.041275 -0.044728 0.268844 -0.041344 5.459646 0.387636 12 H -0.000989 -0.001539 -0.048455 -0.000441 0.387636 0.504488 13 H 0.002894 -0.000989 -0.049950 0.002264 0.391173 -0.023300 14 C 0.000118 -0.000048 0.548312 -0.040426 -0.078620 0.000915 15 H 0.000006 0.000000 -0.054759 0.002328 -0.002003 0.000067 16 H 0.000000 0.000001 -0.051179 -0.002170 0.002621 -0.000063 13 14 15 16 1 C -0.001501 0.000818 0.000060 0.000007 2 H 0.001932 0.000025 0.000032 0.000000 3 C 0.000118 -0.000011 0.000002 0.000009 4 H 0.000000 0.000009 0.000000 0.000000 5 H 0.000006 0.000002 0.000000 0.000000 6 C -0.041275 0.000742 -0.000006 -0.000071 7 H 0.002894 0.000118 0.000006 0.000000 8 H -0.000989 -0.000048 0.000000 0.000001 9 C -0.049950 0.548312 -0.054759 -0.051179 10 H 0.002264 -0.040426 0.002328 -0.002170 11 C 0.391173 -0.078620 -0.002003 0.002621 12 H -0.023300 0.000915 0.000067 -0.000063 13 H 0.500306 0.001887 0.002350 0.000054 14 C 0.001887 5.185863 0.399826 0.396278 15 H 0.002350 0.399826 0.471517 -0.021811 16 H 0.000054 0.396278 -0.021811 0.467699 Mulliken charges: 1 1 C -0.191789 2 H 0.217192 3 C -0.415689 4 H 0.208625 5 H 0.202393 6 C -0.457340 7 H 0.214034 8 H 0.222575 9 C -0.191789 10 H 0.217192 11 C -0.457340 12 H 0.222575 13 H 0.214034 14 C -0.415689 15 H 0.202392 16 H 0.208625 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025403 3 C -0.004671 6 C -0.020731 9 C 0.025403 11 C -0.020731 14 C -0.004672 Electronic spatial extent (au): = 723.7037 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3631 Z= 0.0000 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.0071 YY= -38.1960 ZZ= -36.2616 XY= 0.0000 XZ= 0.0932 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1855 YY= 0.6255 ZZ= 2.5600 XY= 0.0000 XZ= 0.0932 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8841 ZZZ= 0.0000 XYY= 0.0000 XXY= -7.7079 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.9500 YYZ= 0.0000 XYZ= -0.1386 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -688.8496 YYYY= -258.7986 ZZZZ= -93.3983 XXXY= 0.0000 XXXZ= 1.9652 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.8202 ZZZY= 0.0000 XXYY= -133.4813 XXZZ= -116.6385 YYZZ= -61.2680 XXYZ= 0.0000 YYXZ= -3.0797 ZZXY= 0.0000 N-N= 2.192353442353D+02 E-N=-9.767319733490D+02 KE= 2.312753299811D+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 -0.000154761 0.000370294 0.000099252 2 1 0.000028291 0.000064021 0.000328716 3 6 -0.000027725 -0.000378228 0.000026998 4 1 -0.000012381 -0.000007801 0.000029107 5 1 -0.000039568 -0.000076210 -0.000339853 6 6 -0.000016357 -0.000000202 -0.000031416 7 1 -0.000009153 -0.000001588 -0.000039756 8 1 0.000014925 0.000029727 -0.000000581 9 6 0.000154508 0.000369767 -0.000098531 10 1 -0.000028274 0.000063963 -0.000328844 11 6 0.000016685 -0.000000039 0.000031677 12 1 -0.000015084 0.000029707 0.000000452 13 1 0.000009145 -0.000001675 0.000039628 14 6 0.000027679 -0.000377629 -0.000028306 15 1 0.000039648 -0.000076218 0.000340537 16 1 0.000012423 -0.000007888 -0.000029082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378228 RMS 0.000152230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000772376 RMS 0.000213777 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00662 0.00662 0.01728 0.01728 Eigenvalues --- 0.03202 0.03202 0.03202 0.03202 0.04154 Eigenvalues --- 0.04154 0.05428 0.05428 0.09183 0.09183 Eigenvalues --- 0.12731 0.12731 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21960 0.21960 Eigenvalues --- 0.22000 0.22000 0.27440 0.31563 0.31563 Eigenvalues --- 0.35190 0.35190 0.35410 0.35410 0.36315 Eigenvalues --- 0.36315 0.36610 0.36610 0.36812 0.36812 Eigenvalues --- 0.62983 0.62983 RFO step: Lambda=-5.22824551D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02650152 RMS(Int)= 0.00022585 Iteration 2 RMS(Cart)= 0.00033075 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R2 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R3 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R4 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R5 2.03138 -0.00034 0.00000 -0.00093 -0.00093 2.03044 R6 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R7 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05359 R8 2.93379 0.00023 0.00000 0.00083 0.00083 2.93462 R9 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R10 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R11 2.48655 -0.00046 0.00000 -0.00072 -0.00072 2.48583 R12 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05359 R13 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R14 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 R15 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 A1 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A2 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A3 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A4 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A5 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A6 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A7 1.92159 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A8 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A9 1.95095 0.00077 0.00000 0.00385 0.00385 1.95480 A10 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A11 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A12 1.89358 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A13 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A14 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A15 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A16 1.95095 0.00077 0.00000 0.00385 0.00385 1.95480 A17 1.89359 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A18 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A19 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A20 1.92159 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A21 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A22 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A23 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A24 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 D1 0.00231 -0.00004 0.00000 -0.00284 -0.00284 -0.00053 D2 -3.13519 -0.00010 0.00000 -0.00469 -0.00468 -3.13987 D3 3.13573 0.00007 0.00000 0.00372 0.00372 3.13945 D4 -0.00177 0.00001 0.00000 0.00188 0.00188 0.00011 D5 -3.09541 0.00005 0.00000 -0.01451 -0.01451 -3.10992 D6 -1.03730 -0.00011 0.00000 -0.01636 -0.01636 -1.05366 D7 1.05966 -0.00016 0.00000 -0.01757 -0.01757 1.04209 D8 0.05403 -0.00006 0.00000 -0.02081 -0.02081 0.03322 D9 2.11214 -0.00022 0.00000 -0.02266 -0.02266 2.08948 D10 -2.07409 -0.00027 0.00000 -0.02387 -0.02387 -2.09796 D11 1.17268 -0.00001 0.00000 -0.01509 -0.01509 1.15759 D12 -3.00498 0.00003 0.00000 -0.01553 -0.01553 -3.02051 D13 -0.96148 -0.00009 0.00000 -0.01730 -0.01730 -0.97878 D14 -0.96148 -0.00009 0.00000 -0.01730 -0.01730 -0.97878 D15 1.14404 -0.00006 0.00000 -0.01774 -0.01774 1.12630 D16 -3.09564 -0.00018 0.00000 -0.01950 -0.01951 -3.11514 D17 -3.00498 0.00003 0.00000 -0.01553 -0.01553 -3.02051 D18 -0.89946 0.00006 0.00000 -0.01597 -0.01597 -0.91543 D19 1.14405 -0.00006 0.00000 -0.01774 -0.01774 1.12630 D20 1.05966 -0.00016 0.00000 -0.01756 -0.01756 1.04209 D21 -1.03730 -0.00011 0.00000 -0.01636 -0.01636 -1.05366 D22 -3.09541 0.00005 0.00000 -0.01451 -0.01451 -3.10992 D23 -2.07409 -0.00027 0.00000 -0.02387 -0.02387 -2.09796 D24 2.11214 -0.00022 0.00000 -0.02266 -0.02266 2.08947 D25 0.05403 -0.00006 0.00000 -0.02081 -0.02081 0.03322 D26 -3.13519 -0.00010 0.00000 -0.00469 -0.00469 -3.13987 D27 0.00231 -0.00004 0.00000 -0.00284 -0.00284 -0.00053 D28 -0.00176 0.00001 0.00000 0.00188 0.00188 0.00011 D29 3.13573 0.00007 0.00000 0.00372 0.00372 3.13945 Item Value Threshold Converged? Maximum Force 0.000772 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.082531 0.001800 NO RMS Displacement 0.026439 0.001200 NO Predicted change in Energy=-2.633780D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519879 0.087147 -0.272354 2 1 0 -1.599953 0.138184 -1.345042 3 6 0 -2.090175 1.012622 0.468354 4 1 0 -2.638726 1.826837 0.034584 5 1 0 -2.030858 0.996342 1.541055 6 6 0 -0.732037 -1.083433 0.259584 7 1 0 -0.732188 -1.069908 1.344327 8 1 0 -1.207187 -2.008562 -0.055545 9 6 0 1.519918 0.086462 0.272354 10 1 0 1.600015 0.137472 1.345041 11 6 0 0.731546 -1.083766 -0.259575 12 1 0 1.206279 -2.009107 0.055562 13 1 0 0.731704 -1.070250 -1.344318 14 6 0 2.090633 1.011673 -0.468362 15 1 0 2.031310 0.995410 -1.541063 16 1 0 2.639553 1.825643 -0.034600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076882 0.000000 3 C 1.315443 2.072044 0.000000 4 H 2.091064 2.415360 1.073317 0.000000 5 H 2.091934 3.041656 1.074463 1.824467 0.000000 6 C 1.507949 2.195553 2.506306 3.486511 2.766689 7 H 2.138432 3.073306 2.635980 3.706946 2.448394 8 H 2.129972 2.534874 3.190877 4.094840 3.501002 9 C 3.088216 3.514576 3.732153 4.514395 3.878853 10 H 3.514576 4.180472 3.892554 4.747439 3.736218 11 C 2.537739 2.847331 3.589824 4.462832 3.898717 12 H 3.454526 3.800986 4.490864 5.431295 4.660308 13 H 2.749236 2.626202 3.948055 4.653416 4.497547 14 C 3.732153 3.892554 4.284460 4.825379 4.585268 15 H 3.878854 3.736219 4.585269 4.998316 5.099085 16 H 4.514396 4.747440 4.825380 5.278732 4.998317 6 7 8 9 10 6 C 0.000000 7 H 1.084827 0.000000 8 H 1.086710 1.751096 0.000000 9 C 2.537739 2.749236 3.454526 0.000000 10 H 2.847330 2.626202 3.800986 1.076882 0.000000 11 C 1.552933 2.171454 2.157676 1.507949 2.195553 12 H 2.157676 2.510112 2.416022 2.129972 2.534874 13 H 2.171454 3.061338 2.510112 2.138432 3.073306 14 C 3.589824 3.948055 4.490864 1.315443 2.072044 15 H 3.898718 4.497548 4.660309 2.091934 3.041656 16 H 4.462833 4.653417 5.431296 2.091065 2.415361 11 12 13 14 15 11 C 0.000000 12 H 1.086710 0.000000 13 H 1.084827 1.751096 0.000000 14 C 2.506307 3.190877 2.635981 0.000000 15 H 2.766689 3.501002 2.448395 1.074463 0.000000 16 H 3.486511 4.094840 3.706946 1.073317 1.824467 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 -1.473793 -0.087972 0.460656 2 1 0 -1.418836 -0.138996 1.534924 3 6 0 -2.132615 -1.013315 -0.202732 4 1 0 -2.622673 -1.827408 0.296373 5 1 0 -2.208175 -0.997044 -1.274412 6 6 0 -0.758550 1.082432 -0.165838 7 1 0 -0.894625 1.068912 -1.242012 8 1 0 -1.190261 2.007667 0.206323 9 6 0 1.473793 -0.087972 -0.460655 10 1 0 1.418836 -0.138995 -1.534924 11 6 0 0.758550 1.082432 0.165838 12 1 0 1.190261 2.007668 -0.206323 13 1 0 0.894625 1.068912 1.242012 14 6 0 2.132616 -1.013315 0.202732 15 1 0 2.208176 -0.997043 1.274412 16 1 0 2.622674 -1.827407 -0.296373 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5983539 2.2416876 1.8083330 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 219.0089210552 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= 8.91D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_hessian_IRC_step44_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 -0.002296 0.000000 Ang= -0.26 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=4722903. 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) = -231.691618513 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057868 -0.000115003 -0.000127459 2 1 0.000208832 0.000138877 -0.000027471 3 6 -0.000224619 -0.000047070 0.000103719 4 1 -0.000017762 -0.000027966 0.000005495 5 1 0.000064643 0.000068230 0.000060678 6 6 0.000301638 0.000002025 -0.000120534 7 1 0.000114811 0.000047477 0.000024260 8 1 -0.000057801 -0.000066676 0.000017034 9 6 -0.000057828 -0.000115007 0.000127454 10 1 -0.000208782 0.000139016 0.000027449 11 6 -0.000301676 0.000002261 0.000120513 12 1 0.000057798 -0.000066687 -0.000017024 13 1 -0.000114791 0.000047523 -0.000024269 14 6 0.000224631 -0.000047308 -0.000103702 15 1 -0.000064662 0.000068255 -0.000060698 16 1 0.000017700 -0.000027948 -0.000005444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301676 RMS 0.000112397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000443345 RMS 0.000085268 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.96D-05 DEPred=-2.63D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 8.56D-02 DXNew= 5.0454D-01 2.5681D-01 Trust test= 1.50D+00 RLast= 8.56D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00141 0.00349 0.00662 0.01727 0.01859 Eigenvalues --- 0.03199 0.03202 0.03202 0.03333 0.04130 Eigenvalues --- 0.04289 0.05425 0.05529 0.09217 0.09266 Eigenvalues --- 0.12755 0.12785 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16104 0.21842 0.21963 Eigenvalues --- 0.22000 0.23477 0.29578 0.31563 0.31627 Eigenvalues --- 0.35190 0.35227 0.35410 0.35426 0.36315 Eigenvalues --- 0.36420 0.36610 0.36811 0.36812 0.38610 Eigenvalues --- 0.62983 0.65774 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.81796481D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04755 -1.04755 Iteration 1 RMS(Cart)= 0.05560901 RMS(Int)= 0.00120759 Iteration 2 RMS(Cart)= 0.00165660 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000310 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03501 0.00002 -0.00095 0.00026 -0.00069 2.03432 R2 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R3 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R4 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R5 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R6 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 R7 2.05359 0.00008 -0.00009 0.00046 0.00037 2.05395 R8 2.93462 -0.00044 0.00087 -0.00345 -0.00258 2.93204 R9 2.03501 0.00002 -0.00095 0.00026 -0.00069 2.03432 R10 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R11 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R12 2.05359 0.00008 -0.00009 0.00046 0.00037 2.05395 R13 2.05003 0.00002 -0.00012 0.00016 0.00005 2.05007 R14 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R15 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 A1 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08923 A2 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A3 2.18220 -0.00010 -0.00025 -0.00093 -0.00119 2.18101 A4 2.12671 -0.00002 0.00047 -0.00032 0.00016 2.12686 A5 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A6 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02985 A7 1.92088 -0.00002 -0.00074 -0.00038 -0.00113 1.91975 A8 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A9 1.95480 0.00003 0.00404 -0.00044 0.00359 1.95839 A10 1.87603 0.00002 -0.00071 0.00063 -0.00009 1.87594 A11 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A12 1.89120 -0.00005 -0.00249 -0.00015 -0.00264 1.88857 A13 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A14 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08924 A15 2.18220 -0.00010 -0.00025 -0.00093 -0.00119 2.18101 A16 1.95480 0.00003 0.00404 -0.00044 0.00359 1.95839 A17 1.89120 -0.00005 -0.00249 -0.00015 -0.00264 1.88856 A18 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A19 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A20 1.92088 -0.00002 -0.00074 -0.00038 -0.00113 1.91975 A21 1.87603 0.00002 -0.00071 0.00063 -0.00009 1.87594 A22 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A23 2.12671 -0.00002 0.00047 -0.00032 0.00015 2.12686 A24 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02986 D1 -0.00053 0.00004 -0.00298 0.00330 0.00032 -0.00021 D2 -3.13987 0.00009 -0.00491 0.00685 0.00194 -3.13793 D3 3.13945 0.00002 0.00390 -0.00010 0.00379 -3.13994 D4 0.00011 0.00007 0.00197 0.00345 0.00541 0.00553 D5 -3.10992 -0.00013 -0.01520 -0.03099 -0.04619 3.12708 D6 -1.05366 -0.00009 -0.01714 -0.02973 -0.04687 -1.10054 D7 1.04209 -0.00011 -0.01840 -0.02939 -0.04779 0.99430 D8 0.03322 -0.00011 -0.02180 -0.02772 -0.04952 -0.01630 D9 2.08948 -0.00008 -0.02374 -0.02647 -0.05021 2.03927 D10 -2.09796 -0.00009 -0.02500 -0.02613 -0.05113 -2.14908 D11 1.15759 -0.00006 -0.01581 -0.02524 -0.04104 1.11655 D12 -3.02051 -0.00003 -0.01627 -0.02411 -0.04038 -3.06089 D13 -0.97878 -0.00004 -0.01812 -0.02389 -0.04201 -1.02078 D14 -0.97878 -0.00004 -0.01812 -0.02389 -0.04201 -1.02078 D15 1.12630 -0.00001 -0.01858 -0.02276 -0.04135 1.08496 D16 -3.11514 -0.00002 -0.02044 -0.02254 -0.04298 3.12507 D17 -3.02051 -0.00003 -0.01627 -0.02411 -0.04038 -3.06089 D18 -0.91543 0.00000 -0.01673 -0.02298 -0.03972 -0.95515 D19 1.12630 -0.00001 -0.01859 -0.02276 -0.04135 1.08496 D20 1.04209 -0.00011 -0.01840 -0.02939 -0.04779 0.99430 D21 -1.05366 -0.00009 -0.01714 -0.02974 -0.04687 -1.10054 D22 -3.10992 -0.00013 -0.01520 -0.03099 -0.04619 3.12708 D23 -2.09796 -0.00009 -0.02500 -0.02612 -0.05113 -2.14908 D24 2.08947 -0.00008 -0.02374 -0.02647 -0.05021 2.03927 D25 0.03322 -0.00011 -0.02180 -0.02772 -0.04952 -0.01630 D26 -3.13987 0.00009 -0.00491 0.00685 0.00194 -3.13793 D27 -0.00053 0.00004 -0.00298 0.00329 0.00032 -0.00021 D28 0.00011 0.00007 0.00197 0.00345 0.00541 0.00553 D29 3.13945 0.00002 0.00390 -0.00011 0.00379 -3.13994 Item Value Threshold Converged? Maximum Force 0.000443 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.158874 0.001800 NO RMS Displacement 0.055335 0.001200 NO Predicted change in Energy=-3.707858D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513424 0.109109 -0.259353 2 1 0 -1.548346 0.208723 -1.330683 3 6 0 -2.130200 0.990455 0.497667 4 1 0 -2.673558 1.815692 0.078582 5 1 0 -2.114931 0.925946 1.569835 6 6 0 -0.733471 -1.075122 0.253419 7 1 0 -0.742353 -1.083564 1.338201 8 1 0 -1.209668 -1.991982 -0.084173 9 6 0 1.513473 0.108426 0.259353 10 1 0 1.548440 0.208034 1.330682 11 6 0 0.732985 -1.075456 -0.253409 12 1 0 1.208767 -1.992529 0.084190 13 1 0 0.741863 -1.083911 -1.338191 14 6 0 2.130648 0.989487 -0.497676 15 1 0 2.115350 0.924976 -1.569843 16 1 0 2.674379 1.814482 -0.078598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076518 0.000000 3 C 1.315394 2.071840 0.000000 4 H 2.091062 2.415467 1.073260 0.000000 5 H 2.091641 3.041124 1.074215 1.824157 0.000000 6 C 1.507868 2.195828 2.505418 3.485874 2.765078 7 H 2.137568 3.072876 2.633281 3.704305 2.444535 8 H 2.130150 2.551782 3.175035 4.082627 3.474126 9 C 3.071020 3.451523 3.756477 4.525336 3.943478 10 H 3.451523 4.083252 3.852076 4.688026 3.740706 11 C 2.539603 2.830920 3.609699 4.480345 3.929435 12 H 3.456186 3.801190 4.496426 5.438293 4.666005 13 H 2.770110 2.629832 3.990252 4.698941 4.545043 14 C 3.756477 3.852076 4.375560 4.908674 4.722666 15 H 3.943478 3.740706 4.722666 5.142404 5.268098 16 H 4.525336 4.688026 4.908674 5.350246 5.142404 6 7 8 9 10 6 C 0.000000 7 H 1.084851 0.000000 8 H 1.086906 1.751216 0.000000 9 C 2.539603 2.770110 3.456187 0.000000 10 H 2.830919 2.629832 3.801191 1.076517 0.000000 11 C 1.551570 2.170233 2.154661 1.507868 2.195827 12 H 2.154660 2.491110 2.424289 2.130150 2.551783 13 H 2.170233 3.060388 2.491110 2.137568 3.072877 14 C 3.609699 3.990253 4.496427 1.315395 2.071841 15 H 3.929434 4.545043 4.666005 2.091641 3.041123 16 H 4.480345 4.698941 5.438292 2.091062 2.415467 11 12 13 14 15 11 C 0.000000 12 H 1.086906 0.000000 13 H 1.084851 1.751215 0.000000 14 C 2.505417 3.175035 2.633280 0.000000 15 H 2.765078 3.474125 2.444535 1.074215 0.000000 16 H 3.485873 4.082628 3.704305 1.073260 1.824156 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 -1.462304 -0.108175 0.468464 2 1 0 -1.347076 -0.207786 1.534152 3 6 0 -2.179087 -0.989378 -0.194834 4 1 0 -2.658681 -1.814495 0.296145 5 1 0 -2.313900 -0.924868 -1.258602 6 6 0 -0.761463 1.075882 -0.148379 7 1 0 -0.921966 1.084330 -1.221258 8 1 0 -1.185561 1.992848 0.252468 9 6 0 1.462304 -0.108175 -0.468465 10 1 0 1.347076 -0.207786 -1.534152 11 6 0 0.761463 1.075882 0.148379 12 1 0 1.185561 1.992848 -0.252467 13 1 0 0.921966 1.084330 1.221259 14 6 0 2.179087 -0.989378 0.194834 15 1 0 2.313900 -0.924868 1.258602 16 1 0 2.658680 -1.814495 -0.296145 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7224560 2.1935152 1.7868424 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 218.7655098780 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= 8.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_hessian_IRC_step44_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000000 -0.005284 0.000000 Ang= -0.61 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=4722959. 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) = -231.691659004 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000169453 -0.000181288 -0.000191123 2 1 0.000112526 0.000087363 -0.000238622 3 6 -0.000082360 0.000240471 0.000003523 4 1 -0.000050381 -0.000027022 -0.000027507 5 1 -0.000015614 0.000020996 0.000289149 6 6 0.000288627 -0.000158230 0.000044216 7 1 0.000027177 0.000038715 0.000059723 8 1 -0.000168498 -0.000021023 0.000145483 9 6 -0.000169290 -0.000180835 0.000190510 10 1 -0.000112431 0.000087443 0.000238732 11 6 -0.000288897 -0.000158322 -0.000044407 12 1 0.000168612 -0.000021126 -0.000145391 13 1 -0.000027150 0.000038807 -0.000059603 14 6 0.000082197 0.000240172 -0.000002421 15 1 0.000015619 0.000020904 -0.000289735 16 1 0.000050411 -0.000027025 0.000027473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289735 RMS 0.000143522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000546471 RMS 0.000156888 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.05D-05 DEPred=-3.71D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-01 DXNew= 5.0454D-01 6.2838D-01 Trust test= 1.09D+00 RLast= 2.09D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00144 0.00301 0.00662 0.01727 0.01865 Eigenvalues --- 0.03202 0.03202 0.03203 0.03342 0.04110 Eigenvalues --- 0.04284 0.05424 0.05542 0.09246 0.09348 Eigenvalues --- 0.12776 0.12904 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16110 0.21968 0.21972 Eigenvalues --- 0.22000 0.24963 0.29947 0.31563 0.31642 Eigenvalues --- 0.35190 0.35228 0.35410 0.35426 0.36315 Eigenvalues --- 0.36430 0.36610 0.36812 0.36813 0.40104 Eigenvalues --- 0.62983 0.67086 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.99959277D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14497 -0.37622 0.23124 Iteration 1 RMS(Cart)= 0.00839431 RMS(Int)= 0.00001873 Iteration 2 RMS(Cart)= 0.00002956 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R2 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R3 2.84946 0.00010 -0.00005 0.00043 0.00039 2.84984 R4 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R5 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R6 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 R7 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R8 2.93204 -0.00024 -0.00057 -0.00005 -0.00061 2.93143 R9 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R10 2.84946 0.00010 -0.00005 0.00044 0.00039 2.84984 R11 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R12 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R13 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 R14 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R15 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 A1 2.08923 0.00001 0.00010 -0.00011 -0.00002 2.08922 A2 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A3 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18095 A4 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A5 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A6 2.02985 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A7 1.91975 0.00018 0.00000 -0.00001 0.00000 1.91975 A8 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90727 A9 1.95839 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A10 1.87594 -0.00011 0.00014 -0.00055 -0.00041 1.87553 A11 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A12 1.88857 0.00030 0.00017 0.00151 0.00167 1.89024 A13 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A14 2.08924 0.00001 0.00010 -0.00011 -0.00002 2.08922 A15 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18094 A16 1.95839 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A17 1.88856 0.00030 0.00017 0.00151 0.00168 1.89024 A18 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A19 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90728 A20 1.91975 0.00018 0.00000 -0.00001 0.00000 1.91975 A21 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 A22 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A23 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A24 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 D1 -0.00021 0.00007 0.00070 0.00115 0.00185 0.00163 D2 -3.13793 0.00002 0.00136 -0.00181 -0.00045 -3.13838 D3 -3.13994 0.00003 -0.00031 0.00218 0.00187 -3.13807 D4 0.00553 -0.00001 0.00035 -0.00077 -0.00042 0.00511 D5 3.12708 -0.00009 -0.00334 -0.00887 -0.01221 3.11487 D6 -1.10054 -0.00008 -0.00301 -0.00975 -0.01276 -1.11330 D7 0.99430 0.00001 -0.00287 -0.00883 -0.01170 0.98261 D8 -0.01630 -0.00005 -0.00237 -0.00987 -0.01224 -0.02854 D9 2.03927 -0.00004 -0.00204 -0.01075 -0.01279 2.02648 D10 -2.14908 0.00004 -0.00189 -0.00983 -0.01172 -2.16080 D11 1.11655 0.00001 -0.00246 0.00796 0.00550 1.12205 D12 -3.06089 -0.00003 -0.00226 0.00782 0.00555 -3.05534 D13 -1.02078 0.00007 -0.00209 0.00833 0.00624 -1.01454 D14 -1.02078 0.00007 -0.00209 0.00833 0.00624 -1.01454 D15 1.08496 0.00003 -0.00189 0.00819 0.00630 1.09126 D16 3.12507 0.00013 -0.00172 0.00871 0.00699 3.13206 D17 -3.06089 -0.00003 -0.00226 0.00782 0.00555 -3.05534 D18 -0.95515 -0.00007 -0.00206 0.00767 0.00561 -0.94954 D19 1.08496 0.00003 -0.00189 0.00819 0.00630 1.09126 D20 0.99430 0.00001 -0.00287 -0.00883 -0.01169 0.98261 D21 -1.10054 -0.00008 -0.00301 -0.00975 -0.01276 -1.11330 D22 3.12708 -0.00009 -0.00334 -0.00887 -0.01221 3.11487 D23 -2.14908 0.00004 -0.00189 -0.00983 -0.01172 -2.16080 D24 2.03927 -0.00004 -0.00204 -0.01075 -0.01279 2.02648 D25 -0.01630 -0.00005 -0.00237 -0.00987 -0.01224 -0.02854 D26 -3.13793 0.00002 0.00137 -0.00181 -0.00045 -3.13838 D27 -0.00021 0.00007 0.00070 0.00115 0.00185 0.00164 D28 0.00553 -0.00001 0.00035 -0.00077 -0.00042 0.00510 D29 -3.13994 0.00003 -0.00031 0.00219 0.00188 -3.13807 Item Value Threshold Converged? Maximum Force 0.000546 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.027243 0.001800 NO RMS Displacement 0.008400 0.001200 NO Predicted change in Energy=-4.927591D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513675 0.110244 -0.257349 2 1 0 -1.542806 0.213085 -1.328768 3 6 0 -2.138164 0.987101 0.498928 4 1 0 -2.683489 1.810616 0.078961 5 1 0 -2.129348 0.919337 1.571250 6 6 0 -0.732252 -1.072842 0.256429 7 1 0 -0.737035 -1.077711 1.341335 8 1 0 -1.210576 -1.990570 -0.075940 9 6 0 1.513724 0.109562 0.257349 10 1 0 1.542902 0.212399 1.328767 11 6 0 0.731766 -1.073175 -0.256420 12 1 0 1.209676 -1.991116 0.075957 13 1 0 0.736547 -1.078056 -1.341325 14 6 0 2.138610 0.986130 -0.498937 15 1 0 2.129764 0.918361 -1.571258 16 1 0 2.684308 1.809401 -0.078976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076737 0.000000 3 C 1.315606 2.072203 0.000000 4 H 2.091132 2.415567 1.073280 0.000000 5 H 2.092238 3.041863 1.074497 1.824384 0.000000 6 C 1.508073 2.196237 2.505746 3.486137 2.765757 7 H 2.137802 3.073251 2.633678 3.704687 2.445322 8 H 2.130304 2.556570 3.171343 4.079520 3.467699 9 C 3.070841 3.445121 3.763605 4.532329 3.956520 10 H 3.445122 4.072356 3.852147 4.688144 3.747530 11 C 2.538206 2.824549 3.612726 4.482488 3.936554 12 H 3.455929 3.795776 4.500746 5.441499 4.675010 13 H 2.765965 2.619667 3.989407 4.696625 4.548190 14 C 3.763605 3.852147 4.391643 4.926091 4.744006 15 H 3.956520 3.747530 4.744007 5.165921 5.292956 16 H 4.532330 4.688144 4.926092 5.370120 5.165921 6 7 8 9 10 6 C 0.000000 7 H 1.084927 0.000000 8 H 1.086963 1.751062 0.000000 9 C 2.538206 2.765965 3.455929 0.000000 10 H 2.824549 2.619667 3.795776 1.076737 0.000000 11 C 1.551246 2.170303 2.155662 1.508073 2.196237 12 H 2.155662 2.495030 2.425014 2.130305 2.556571 13 H 2.170303 3.060737 2.495029 2.137802 3.073251 14 C 3.612726 3.989408 4.500746 1.315607 2.072203 15 H 3.936554 4.548190 4.675010 2.092238 3.041863 16 H 4.482489 4.696625 5.441499 2.091132 2.415567 11 12 13 14 15 11 C 0.000000 12 H 1.086963 0.000000 13 H 1.084927 1.751062 0.000000 14 C 2.505745 3.171343 2.633678 0.000000 15 H 2.765757 3.467699 2.445322 1.074497 0.000000 16 H 3.486137 4.079519 3.704687 1.073280 1.824384 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 -1.462232 -0.109297 0.468396 2 1 0 -1.339889 -0.212137 1.533205 3 6 0 -2.187397 -0.986010 -0.192157 4 1 0 -2.668181 -1.809403 0.300590 5 1 0 -2.329987 -0.918244 -1.254993 6 6 0 -0.760871 1.073615 -0.150553 7 1 0 -0.918714 1.078489 -1.223925 8 1 0 -1.187296 1.991449 0.245969 9 6 0 1.462231 -0.109297 -0.468396 10 1 0 1.339889 -0.212137 -1.533205 11 6 0 0.760871 1.073614 0.150553 12 1 0 1.187296 1.991449 -0.245968 13 1 0 0.918713 1.078489 1.223925 14 6 0 2.187397 -0.986010 0.192157 15 1 0 2.329987 -0.918243 1.254993 16 1 0 2.668182 -1.809402 -0.300590 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7477785 2.1837426 1.7825007 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 218.7038509570 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= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_hessian_IRC_step44_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000485 0.000000 Ang= 0.06 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=4722959. 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) = -231.691665671 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034092 0.000024272 -0.000008670 2 1 0.000071073 0.000028480 -0.000064610 3 6 -0.000118914 0.000005979 -0.000014471 4 1 0.000019691 0.000013406 -0.000007877 5 1 0.000047917 0.000042399 0.000073397 6 6 0.000180387 -0.000140313 -0.000090301 7 1 0.000035584 0.000024351 0.000001832 8 1 -0.000072760 0.000001372 0.000049176 9 6 -0.000033872 0.000024336 0.000008483 10 1 -0.000071098 0.000028546 0.000064654 11 6 -0.000180595 -0.000140251 0.000090222 12 1 0.000072804 0.000001384 -0.000049129 13 1 -0.000035573 0.000024386 -0.000001807 14 6 0.000118955 0.000005742 0.000014827 15 1 -0.000047947 0.000042446 -0.000073569 16 1 -0.000019743 0.000013464 0.000007844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180595 RMS 0.000066573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266677 RMS 0.000073083 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.67D-06 DEPred=-4.93D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.64D-02 DXNew= 8.4853D-01 1.3931D-01 Trust test= 1.35D+00 RLast= 4.64D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00137 0.00311 0.00662 0.01727 0.01858 Eigenvalues --- 0.03202 0.03202 0.03246 0.03511 0.04117 Eigenvalues --- 0.04338 0.05422 0.05523 0.09164 0.09237 Eigenvalues --- 0.12673 0.12768 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16094 0.21301 0.21965 Eigenvalues --- 0.22000 0.22617 0.28737 0.31563 0.31582 Eigenvalues --- 0.35190 0.35230 0.35410 0.35433 0.36315 Eigenvalues --- 0.36413 0.36610 0.36810 0.36812 0.37788 Eigenvalues --- 0.62983 0.65031 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.60535892D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13759 0.00457 -0.47949 0.33734 Iteration 1 RMS(Cart)= 0.00229981 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000309 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R2 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R3 2.84984 0.00007 -0.00001 0.00037 0.00036 2.85021 R4 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R5 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R6 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 R7 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R8 2.93143 -0.00021 -0.00073 0.00015 -0.00058 2.93085 R9 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R10 2.84984 0.00007 -0.00001 0.00037 0.00036 2.85021 R11 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R12 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R13 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 R14 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R15 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 A1 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A2 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A3 2.18095 0.00005 -0.00010 0.00039 0.00030 2.18124 A4 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A5 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A6 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A7 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A8 1.90727 0.00005 0.00035 -0.00005 0.00030 1.90758 A9 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A10 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A11 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A12 1.89024 0.00015 0.00066 0.00096 0.00161 1.89185 A13 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A14 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A15 2.18094 0.00005 -0.00010 0.00039 0.00030 2.18124 A16 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A17 1.89024 0.00015 0.00066 0.00096 0.00161 1.89185 A18 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A19 1.90728 0.00005 0.00035 -0.00005 0.00030 1.90758 A20 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A21 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A22 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A23 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A24 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 D1 0.00163 0.00000 0.00126 -0.00110 0.00016 0.00179 D2 -3.13838 0.00007 0.00180 0.00009 0.00188 -3.13650 D3 -3.13807 -0.00004 -0.00046 -0.00055 -0.00100 -3.13907 D4 0.00511 0.00004 0.00008 0.00064 0.00072 0.00582 D5 3.11487 -0.00006 -0.00335 -0.00056 -0.00391 3.11095 D6 -1.11330 -0.00003 -0.00290 -0.00103 -0.00393 -1.11723 D7 0.98261 0.00003 -0.00248 -0.00008 -0.00256 0.98005 D8 -0.02854 -0.00003 -0.00170 -0.00109 -0.00280 -0.03134 D9 2.02648 0.00000 -0.00125 -0.00156 -0.00281 2.02367 D10 -2.16080 0.00006 -0.00083 -0.00061 -0.00144 -2.16224 D11 1.12205 -0.00004 0.00001 -0.00152 -0.00151 1.12054 D12 -3.05534 -0.00004 0.00026 -0.00116 -0.00089 -3.05623 D13 -1.01454 0.00001 0.00072 -0.00086 -0.00014 -1.01468 D14 -1.01454 0.00001 0.00072 -0.00086 -0.00014 -1.01468 D15 1.09126 0.00002 0.00097 -0.00050 0.00047 1.09173 D16 3.13206 0.00007 0.00143 -0.00021 0.00123 3.13328 D17 -3.05534 -0.00004 0.00026 -0.00116 -0.00089 -3.05623 D18 -0.94954 -0.00004 0.00051 -0.00079 -0.00028 -0.94982 D19 1.09126 0.00002 0.00097 -0.00050 0.00047 1.09173 D20 0.98261 0.00003 -0.00248 -0.00008 -0.00256 0.98005 D21 -1.11330 -0.00003 -0.00290 -0.00103 -0.00393 -1.11723 D22 3.11487 -0.00006 -0.00335 -0.00056 -0.00392 3.11095 D23 -2.16080 0.00006 -0.00083 -0.00061 -0.00144 -2.16224 D24 2.02648 0.00000 -0.00125 -0.00156 -0.00281 2.02367 D25 -0.02854 -0.00003 -0.00170 -0.00109 -0.00280 -0.03134 D26 -3.13838 0.00007 0.00180 0.00009 0.00188 -3.13650 D27 0.00164 0.00000 0.00126 -0.00110 0.00016 0.00179 D28 0.00510 0.00004 0.00008 0.00064 0.00072 0.00582 D29 -3.13807 -0.00004 -0.00046 -0.00055 -0.00101 -3.13907 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.008515 0.001800 NO RMS Displacement 0.002301 0.001200 NO Predicted change in Energy=-1.345794D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511807 0.110327 -0.256954 2 1 0 -1.538300 0.214745 -1.328378 3 6 0 -2.136768 0.987121 0.499113 4 1 0 -2.679960 1.811934 0.078900 5 1 0 -2.129211 0.918907 1.571513 6 6 0 -0.731992 -1.074117 0.256706 7 1 0 -0.736066 -1.078360 1.341621 8 1 0 -1.212000 -1.991297 -0.074784 9 6 0 1.511856 0.109645 0.256953 10 1 0 1.538397 0.214061 1.328376 11 6 0 0.731506 -1.074450 -0.256696 12 1 0 1.211099 -1.991845 0.074801 13 1 0 0.735579 -1.078704 -1.341612 14 6 0 2.137215 0.986150 -0.499122 15 1 0 2.129627 0.917931 -1.571521 16 1 0 2.680779 1.810721 -0.078915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076826 0.000000 3 C 1.315668 2.072306 0.000000 4 H 2.091135 2.415540 1.073291 0.000000 5 H 2.092434 3.042103 1.074594 1.824477 0.000000 6 C 1.508266 2.196313 2.506164 3.486472 2.766421 7 H 2.137801 3.073206 2.634008 3.704995 2.445972 8 H 2.130703 2.558240 3.171045 4.079595 3.467111 9 C 3.067024 3.439153 3.760461 4.527783 3.954788 10 H 3.439153 4.065022 3.846055 4.680697 3.742629 11 C 2.536956 2.821798 3.612246 4.481287 3.936943 12 H 3.455923 3.794357 4.501388 5.441424 4.676569 13 H 2.764239 2.616048 3.988268 4.694630 4.547941 14 C 3.760461 3.846055 4.389009 4.921504 4.742830 15 H 3.954788 3.742629 4.742830 5.162873 5.293048 16 H 4.527783 4.680697 4.921504 5.363062 5.162873 6 7 8 9 10 6 C 0.000000 7 H 1.084932 0.000000 8 H 1.086974 1.751049 0.000000 9 C 2.536956 2.764239 3.455923 0.000000 10 H 2.821798 2.616048 3.794357 1.076826 0.000000 11 C 1.550937 2.169885 2.156598 1.508266 2.196313 12 H 2.156598 2.496145 2.427712 2.130703 2.558240 13 H 2.169885 3.060307 2.496145 2.137801 3.073206 14 C 3.612246 3.988268 4.501388 1.315668 2.072306 15 H 3.936944 4.547941 4.676569 2.092434 3.042103 16 H 4.481287 4.694630 5.441424 2.091135 2.415540 11 12 13 14 15 11 C 0.000000 12 H 1.086974 0.000000 13 H 1.084932 1.751049 0.000000 14 C 2.506164 3.171045 2.634008 0.000000 15 H 2.766421 3.467111 2.445972 1.074594 0.000000 16 H 3.486472 4.079595 3.704995 1.073291 1.824477 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 -1.460211 -0.109635 0.468448 2 1 0 -1.334741 -0.214052 1.532830 3 6 0 -2.186135 -0.986284 -0.191478 4 1 0 -2.664534 -1.810976 0.301443 5 1 0 -2.330497 -0.918068 -1.254144 6 6 0 -0.760725 1.074635 -0.150495 7 1 0 -0.918388 1.078883 -1.223901 8 1 0 -1.188750 1.991922 0.245601 9 6 0 1.460211 -0.109635 -0.468448 10 1 0 1.334741 -0.214052 -1.532830 11 6 0 0.760725 1.074635 0.150495 12 1 0 1.188750 1.991922 -0.245601 13 1 0 0.918388 1.078883 1.223901 14 6 0 2.186135 -0.986284 0.191478 15 1 0 2.330496 -0.918068 1.254144 16 1 0 2.664534 -1.810976 -0.301443 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7429714 2.1870264 1.7840758 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 218.7375872288 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= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_hessian_IRC_step44_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000188 0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722959. 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) = -231.691666994 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021407 0.000030439 -0.000009449 2 1 0.000006394 -0.000008943 -0.000002274 3 6 0.000026250 0.000001759 0.000005422 4 1 -0.000004033 -0.000010648 -0.000000980 5 1 -0.000009103 -0.000002188 -0.000002240 6 6 0.000047370 -0.000021636 0.000011067 7 1 0.000002221 -0.000001861 0.000010945 8 1 0.000014041 0.000013077 -0.000010008 9 6 0.000021399 0.000030464 0.000009454 10 1 -0.000006388 -0.000008952 0.000002271 11 6 -0.000047354 -0.000021641 -0.000011063 12 1 -0.000014032 0.000013082 0.000010002 13 1 -0.000002222 -0.000001862 -0.000010948 14 6 -0.000026297 0.000001768 -0.000005441 15 1 0.000009118 -0.000002197 0.000002260 16 1 0.000004044 -0.000010661 0.000000981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047370 RMS 0.000015782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057430 RMS 0.000010078 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.32D-06 DEPred=-1.35D-06 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-02 DXNew= 8.4853D-01 3.5071D-02 Trust test= 9.83D-01 RLast= 1.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00141 0.00309 0.00662 0.01727 0.01851 Eigenvalues --- 0.03202 0.03202 0.03238 0.03545 0.04125 Eigenvalues --- 0.04667 0.05421 0.05455 0.09181 0.09227 Eigenvalues --- 0.12633 0.12760 0.15960 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16056 0.19916 0.21963 Eigenvalues --- 0.22000 0.22428 0.27940 0.31563 0.31574 Eigenvalues --- 0.35190 0.35269 0.35410 0.35448 0.36315 Eigenvalues --- 0.36398 0.36610 0.36812 0.36818 0.37554 Eigenvalues --- 0.62983 0.65038 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.67873182D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88870 0.14257 -0.00100 -0.07224 0.04197 Iteration 1 RMS(Cart)= 0.00082239 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R2 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R3 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R4 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R5 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R6 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R7 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R8 2.93085 -0.00006 -0.00007 -0.00015 -0.00022 2.93063 R9 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R10 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R11 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R12 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R13 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R14 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R15 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 A1 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A2 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A3 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A4 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A5 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A6 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A7 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A8 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A9 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A10 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A11 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A12 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A13 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A14 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A15 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A16 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A17 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A18 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A19 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A20 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A21 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A22 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A23 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A24 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 D1 0.00179 0.00001 0.00017 0.00003 0.00020 0.00199 D2 -3.13650 -0.00001 0.00003 -0.00024 -0.00021 -3.13670 D3 -3.13907 0.00001 0.00013 0.00016 0.00029 -3.13879 D4 0.00582 -0.00001 -0.00001 -0.00011 -0.00012 0.00570 D5 3.11095 0.00000 -0.00074 0.00007 -0.00066 3.11029 D6 -1.11723 0.00001 -0.00069 0.00013 -0.00057 -1.11779 D7 0.98005 -0.00001 -0.00079 0.00003 -0.00076 0.97929 D8 -0.03134 0.00000 -0.00070 -0.00005 -0.00075 -0.03208 D9 2.02367 0.00001 -0.00066 0.00001 -0.00065 2.02302 D10 -2.16224 -0.00001 -0.00075 -0.00009 -0.00084 -2.16308 D11 1.12054 0.00001 -0.00027 -0.00030 -0.00057 1.11997 D12 -3.05623 0.00000 -0.00030 -0.00042 -0.00072 -3.05695 D13 -1.01468 0.00000 -0.00033 -0.00034 -0.00067 -1.01535 D14 -1.01468 0.00000 -0.00033 -0.00034 -0.00067 -1.01535 D15 1.09173 0.00000 -0.00036 -0.00046 -0.00082 1.09091 D16 3.13328 0.00000 -0.00040 -0.00037 -0.00077 3.13252 D17 -3.05623 0.00000 -0.00030 -0.00042 -0.00072 -3.05695 D18 -0.94982 -0.00001 -0.00033 -0.00054 -0.00087 -0.95069 D19 1.09173 0.00000 -0.00036 -0.00046 -0.00082 1.09091 D20 0.98005 -0.00001 -0.00079 0.00003 -0.00076 0.97929 D21 -1.11723 0.00001 -0.00069 0.00013 -0.00056 -1.11779 D22 3.11095 0.00000 -0.00074 0.00007 -0.00066 3.11029 D23 -2.16224 -0.00001 -0.00075 -0.00009 -0.00084 -2.16308 D24 2.02367 0.00001 -0.00066 0.00001 -0.00065 2.02302 D25 -0.03134 0.00000 -0.00070 -0.00005 -0.00075 -0.03208 D26 -3.13650 -0.00001 0.00003 -0.00024 -0.00021 -3.13670 D27 0.00179 0.00001 0.00017 0.00003 0.00020 0.00199 D28 0.00582 -0.00001 -0.00001 -0.00011 -0.00012 0.00570 D29 -3.13907 0.00001 0.00013 0.00016 0.00029 -3.13879 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002395 0.001800 NO RMS Displacement 0.000822 0.001200 YES Predicted change in Energy=-3.550687D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511586 0.110696 -0.256709 2 1 0 -1.537385 0.215756 -1.328089 3 6 0 -2.137195 0.986861 0.499538 4 1 0 -2.680424 1.811723 0.079487 5 1 0 -2.130478 0.917869 1.571892 6 6 0 -0.731938 -1.074005 0.256682 7 1 0 -0.736091 -1.078640 1.341611 8 1 0 -1.211969 -1.991000 -0.075235 9 6 0 1.511636 0.110014 0.256708 10 1 0 1.537482 0.215072 1.328087 11 6 0 0.731453 -1.074339 -0.256673 12 1 0 1.211069 -1.991547 0.075252 13 1 0 0.735603 -1.078984 -1.341602 14 6 0 2.137641 0.985890 -0.499547 15 1 0 2.130894 0.916892 -1.571900 16 1 0 2.681243 1.810509 -0.079502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076828 0.000000 3 C 1.315660 2.072341 0.000000 4 H 2.091101 2.415557 1.073284 0.000000 5 H 2.092448 3.042139 1.074592 1.824469 0.000000 6 C 1.508290 2.196298 2.506171 3.486462 2.766452 7 H 2.137882 3.073244 2.634098 3.705076 2.446098 8 H 2.130687 2.558380 3.170814 4.079338 3.466728 9 C 3.066507 3.437919 3.760557 4.527757 3.955671 10 H 3.437919 4.063259 3.845179 4.679639 3.742633 11 C 2.536835 2.821329 3.612414 4.481434 3.937409 12 H 3.455788 3.794146 4.501311 5.441378 4.676598 13 H 2.764451 2.615914 3.988794 4.695202 4.548659 14 C 3.760557 3.845179 4.390033 4.922502 4.744716 15 H 3.955672 3.742633 4.744716 5.164937 5.295538 16 H 4.527757 4.679640 4.922502 5.364024 5.164937 6 7 8 9 10 6 C 0.000000 7 H 1.084947 0.000000 8 H 1.086957 1.751089 0.000000 9 C 2.536834 2.764451 3.455788 0.000000 10 H 2.821329 2.615914 3.794146 1.076828 0.000000 11 C 1.550822 2.169842 2.156403 1.508290 2.196298 12 H 2.156403 2.495695 2.427706 2.130687 2.558380 13 H 2.169842 3.060313 2.495695 2.137882 3.073244 14 C 3.612414 3.988794 4.501311 1.315660 2.072341 15 H 3.937409 4.548659 4.676598 2.092448 3.042139 16 H 4.481435 4.695202 5.441378 2.091101 2.415557 11 12 13 14 15 11 C 0.000000 12 H 1.086957 0.000000 13 H 1.084947 1.751089 0.000000 14 C 2.506171 3.170814 2.634098 0.000000 15 H 2.766452 3.466728 2.446098 1.074592 0.000000 16 H 3.486462 4.079338 3.705076 1.073284 1.824469 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 -1.459917 -0.109956 0.468518 2 1 0 -1.333516 -0.215015 1.532728 3 6 0 -2.186662 -0.985977 -0.191324 4 1 0 -2.665005 -1.810717 0.301554 5 1 0 -2.332100 -0.916982 -1.253791 6 6 0 -0.760705 1.074571 -0.150300 7 1 0 -0.918699 1.079211 -1.223671 8 1 0 -1.188598 1.991672 0.246322 9 6 0 1.459917 -0.109956 -0.468518 10 1 0 1.333516 -0.215015 -1.532728 11 6 0 0.760705 1.074571 0.150300 12 1 0 1.188598 1.991672 -0.246322 13 1 0 0.918699 1.079211 1.223671 14 6 0 2.186662 -0.985977 0.191324 15 1 0 2.332100 -0.916982 1.253791 16 1 0 2.665005 -1.810717 -0.301554 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446581 2.1866101 1.7839108 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 218.7382869144 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= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Tuesday\chairTS_hessian_IRC_step44_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722959. 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) = -231.691667021 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014606 0.000007108 0.000002990 2 1 0.000003526 -0.000002597 0.000001129 3 6 -0.000005286 -0.000006961 -0.000000129 4 1 0.000002846 0.000003107 0.000000021 5 1 0.000002298 0.000001714 -0.000001495 6 6 0.000009248 -0.000004949 -0.000002037 7 1 -0.000001415 0.000001256 -0.000002359 8 1 -0.000004070 0.000001320 -0.000000555 9 6 0.000014625 0.000007096 -0.000002986 10 1 -0.000003534 -0.000002593 -0.000001131 11 6 -0.000009259 -0.000004935 0.000002036 12 1 0.000004068 0.000001321 0.000000556 13 1 0.000001415 0.000001254 0.000002359 14 6 0.000005297 -0.000006975 0.000000125 15 1 -0.000002303 0.000001720 0.000001498 16 1 -0.000002851 0.000003115 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014625 RMS 0.000004744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010271 RMS 0.000003234 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.76D-08 DEPred=-3.55D-08 R= 7.77D-01 Trust test= 7.77D-01 RLast= 3.39D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00141 0.00312 0.00662 0.01727 0.01848 Eigenvalues --- 0.03202 0.03202 0.03271 0.03732 0.04125 Eigenvalues --- 0.04985 0.05421 0.05443 0.09226 0.09391 Eigenvalues --- 0.12665 0.12760 0.15445 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16089 0.20602 0.21963 Eigenvalues --- 0.22000 0.22802 0.28650 0.31563 0.32100 Eigenvalues --- 0.35190 0.35283 0.35410 0.35715 0.36315 Eigenvalues --- 0.36412 0.36610 0.36812 0.36876 0.37726 Eigenvalues --- 0.62983 0.65008 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.60819862D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84590 0.15562 -0.00228 0.00474 -0.00398 Iteration 1 RMS(Cart)= 0.00009067 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R2 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R3 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R4 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R5 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R6 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R7 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R8 2.93063 0.00001 0.00002 -0.00002 0.00000 2.93063 R9 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R10 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R11 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R12 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R13 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R14 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R15 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 A1 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A2 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A3 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A4 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A5 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A6 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A7 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A8 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A9 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A10 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A11 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A12 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A13 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A14 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A15 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A16 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A17 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A18 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A19 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A20 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A21 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A22 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A23 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A24 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 D1 0.00199 0.00000 -0.00003 -0.00001 -0.00004 0.00196 D2 -3.13670 0.00000 0.00004 0.00004 0.00008 -3.13662 D3 -3.13879 0.00000 -0.00003 -0.00007 -0.00010 -3.13889 D4 0.00570 0.00000 0.00004 -0.00002 0.00002 0.00572 D5 3.11029 0.00000 -0.00008 -0.00003 -0.00011 3.11018 D6 -1.11779 0.00000 -0.00010 -0.00004 -0.00014 -1.11793 D7 0.97929 0.00000 -0.00007 -0.00007 -0.00014 0.97915 D8 -0.03208 0.00000 -0.00008 0.00003 -0.00005 -0.03213 D9 2.02302 0.00000 -0.00009 0.00002 -0.00008 2.02294 D10 -2.16308 0.00000 -0.00007 -0.00001 -0.00008 -2.16316 D11 1.11997 0.00000 -0.00008 0.00011 0.00002 1.11999 D12 -3.05695 0.00000 -0.00006 0.00006 0.00000 -3.05695 D13 -1.01535 0.00000 -0.00007 0.00008 0.00001 -1.01534 D14 -1.01535 0.00000 -0.00007 0.00008 0.00001 -1.01534 D15 1.09091 0.00000 -0.00004 0.00003 -0.00001 1.09090 D16 3.13252 0.00000 -0.00006 0.00005 -0.00001 3.13251 D17 -3.05695 0.00000 -0.00006 0.00006 0.00000 -3.05695 D18 -0.95069 0.00000 -0.00003 0.00001 -0.00002 -0.95071 D19 1.09091 0.00000 -0.00004 0.00003 -0.00001 1.09090 D20 0.97929 0.00000 -0.00007 -0.00007 -0.00014 0.97915 D21 -1.11779 0.00000 -0.00010 -0.00004 -0.00014 -1.11793 D22 3.11029 0.00000 -0.00008 -0.00003 -0.00011 3.11018 D23 -2.16308 0.00000 -0.00007 -0.00001 -0.00008 -2.16316 D24 2.02302 0.00000 -0.00009 0.00002 -0.00008 2.02294 D25 -0.03208 0.00000 -0.00008 0.00003 -0.00005 -0.03213 D26 -3.13670 0.00000 0.00004 0.00004 0.00008 -3.13662 D27 0.00199 0.00000 -0.00003 -0.00001 -0.00004 0.00196 D28 0.00570 0.00000 0.00004 -0.00002 0.00002 0.00572 D29 -3.13879 0.00000 -0.00003 -0.00007 -0.00010 -3.13889 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000298 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-2.407704D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3157 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5083 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0733 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0746 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0849 -DE/DX = 0.0 ! ! R7 R(6,8) 1.087 -DE/DX = 0.0 ! ! R8 R(6,11) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R10 R(9,11) 1.5083 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3157 -DE/DX = 0.0 ! ! R12 R(11,12) 1.087 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0849 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0733 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7048 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.3201 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.9751 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.8382 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.8623 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.2993 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.9836 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.2943 -DE/DX = 0.0 ! ! A9 A(1,6,11) 112.0405 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.4615 -DE/DX = 0.0 ! ! A11 A(7,6,11) 109.5498 -DE/DX = 0.0 ! ! A12 A(8,6,11) 108.389 -DE/DX = 0.0 ! ! A13 A(10,9,11) 115.3201 -DE/DX = 0.0 ! ! A14 A(10,9,14) 119.7048 -DE/DX = 0.0 ! ! A15 A(11,9,14) 124.9751 -DE/DX = 0.0 ! ! A16 A(6,11,9) 112.0405 -DE/DX = 0.0 ! ! A17 A(6,11,12) 108.389 -DE/DX = 0.0 ! ! A18 A(6,11,13) 109.5498 -DE/DX = 0.0 ! ! A19 A(9,11,12) 109.2943 -DE/DX = 0.0 ! ! A20 A(9,11,13) 109.9836 -DE/DX = 0.0 ! ! A21 A(12,11,13) 107.4615 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.8623 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.8382 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2993 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.1143 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -179.7198 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -179.8392 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.3267 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 178.2065 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -64.0448 -DE/DX = 0.0 ! ! D7 D(2,1,6,11) 56.1091 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) -1.8382 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) 115.9106 -DE/DX = 0.0 ! ! D10 D(3,1,6,11) -123.9356 -DE/DX = 0.0 ! ! D11 D(1,6,11,9) 64.1694 -DE/DX = 0.0 ! ! D12 D(1,6,11,12) -175.1506 -DE/DX = 0.0 ! ! D13 D(1,6,11,13) -58.1754 -DE/DX = 0.0 ! ! D14 D(7,6,11,9) -58.1754 -DE/DX = 0.0 ! ! D15 D(7,6,11,12) 62.5047 -DE/DX = 0.0 ! ! D16 D(7,6,11,13) 179.4799 -DE/DX = 0.0 ! ! D17 D(8,6,11,9) -175.1506 -DE/DX = 0.0 ! ! D18 D(8,6,11,12) -54.4705 -DE/DX = 0.0 ! ! D19 D(8,6,11,13) 62.5047 -DE/DX = 0.0 ! ! D20 D(10,9,11,6) 56.1091 -DE/DX = 0.0 ! ! D21 D(10,9,11,12) -64.0448 -DE/DX = 0.0 ! ! D22 D(10,9,11,13) 178.2065 -DE/DX = 0.0 ! ! D23 D(14,9,11,6) -123.9356 -DE/DX = 0.0 ! ! D24 D(14,9,11,12) 115.9105 -DE/DX = 0.0 ! ! D25 D(14,9,11,13) -1.8382 -DE/DX = 0.0 ! ! D26 D(10,9,14,15) -179.7198 -DE/DX = 0.0 ! ! D27 D(10,9,14,16) 0.1143 -DE/DX = 0.0 ! ! D28 D(11,9,14,15) 0.3267 -DE/DX = 0.0 ! ! D29 D(11,9,14,16) -179.8392 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511586 0.110696 -0.256709 2 1 0 -1.537385 0.215756 -1.328089 3 6 0 -2.137195 0.986861 0.499538 4 1 0 -2.680424 1.811723 0.079487 5 1 0 -2.130478 0.917869 1.571892 6 6 0 -0.731938 -1.074005 0.256682 7 1 0 -0.736091 -1.078640 1.341611 8 1 0 -1.211969 -1.991000 -0.075235 9 6 0 1.511636 0.110014 0.256708 10 1 0 1.537482 0.215072 1.328087 11 6 0 0.731453 -1.074339 -0.256673 12 1 0 1.211069 -1.991547 0.075252 13 1 0 0.735603 -1.078984 -1.341602 14 6 0 2.137641 0.985890 -0.499547 15 1 0 2.130894 0.916892 -1.571900 16 1 0 2.681243 1.810509 -0.079502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076828 0.000000 3 C 1.315660 2.072341 0.000000 4 H 2.091101 2.415557 1.073284 0.000000 5 H 2.092448 3.042139 1.074592 1.824469 0.000000 6 C 1.508290 2.196298 2.506171 3.486462 2.766452 7 H 2.137882 3.073244 2.634098 3.705076 2.446098 8 H 2.130687 2.558380 3.170814 4.079338 3.466728 9 C 3.066507 3.437919 3.760557 4.527757 3.955671 10 H 3.437919 4.063259 3.845179 4.679639 3.742633 11 C 2.536835 2.821329 3.612414 4.481434 3.937409 12 H 3.455788 3.794146 4.501311 5.441378 4.676598 13 H 2.764451 2.615914 3.988794 4.695202 4.548659 14 C 3.760557 3.845179 4.390033 4.922502 4.744716 15 H 3.955672 3.742633 4.744716 5.164937 5.295538 16 H 4.527757 4.679640 4.922502 5.364024 5.164937 6 7 8 9 10 6 C 0.000000 7 H 1.084947 0.000000 8 H 1.086957 1.751089 0.000000 9 C 2.536834 2.764451 3.455788 0.000000 10 H 2.821329 2.615914 3.794146 1.076828 0.000000 11 C 1.550822 2.169842 2.156403 1.508290 2.196298 12 H 2.156403 2.495695 2.427706 2.130687 2.558380 13 H 2.169842 3.060313 2.495695 2.137882 3.073244 14 C 3.612414 3.988794 4.501311 1.315660 2.072341 15 H 3.937409 4.548659 4.676598 2.092448 3.042139 16 H 4.481435 4.695202 5.441378 2.091101 2.415557 11 12 13 14 15 11 C 0.000000 12 H 1.086957 0.000000 13 H 1.084947 1.751089 0.000000 14 C 2.506171 3.170814 2.634098 0.000000 15 H 2.766452 3.466728 2.446098 1.074592 0.000000 16 H 3.486462 4.079338 3.705076 1.073284 1.824469 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 -1.459917 -0.109956 0.468518 2 1 0 -1.333516 -0.215015 1.532728 3 6 0 -2.186662 -0.985977 -0.191324 4 1 0 -2.665005 -1.810717 0.301554 5 1 0 -2.332100 -0.916982 -1.253791 6 6 0 -0.760705 1.074571 -0.150300 7 1 0 -0.918699 1.079211 -1.223671 8 1 0 -1.188598 1.991672 0.246322 9 6 0 1.459917 -0.109956 -0.468518 10 1 0 1.333516 -0.215015 -1.532728 11 6 0 0.760705 1.074571 0.150300 12 1 0 1.188598 1.991672 -0.246322 13 1 0 0.918699 1.079211 1.223671 14 6 0 2.186662 -0.985977 0.191324 15 1 0 2.332100 -0.916982 1.253791 16 1 0 2.665005 -1.810717 -0.301554 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446581 2.1866101 1.7839108 ********************************************************************** 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 -- -11.16997 -11.16967 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55352 -0.52382 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19676 0.28444 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35710 0.36483 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44018 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84680 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94782 1.01701 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12179 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62138 1.62821 1.65843 Alpha virt. eigenvalues -- 1.72967 1.76961 1.97845 2.18688 2.25560 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266748 0.398152 0.549010 -0.051146 -0.055068 0.267077 2 H 0.398152 0.461019 -0.040205 -0.002165 0.002328 -0.041260 3 C 0.549010 -0.040205 5.187656 0.396374 0.399978 -0.078349 4 H -0.051146 -0.002165 0.396374 0.467188 -0.021818 0.002631 5 H -0.055068 0.002328 0.399978 -0.021818 0.472004 -0.001964 6 C 0.267077 -0.041260 -0.078349 0.002631 -0.001964 5.458653 7 H -0.050528 0.002267 0.001954 0.000056 0.002358 0.391223 8 H -0.048813 -0.000154 0.000533 -0.000064 0.000080 0.387702 9 C 0.001762 0.000186 0.000696 0.000006 0.000027 -0.090307 10 H 0.000186 0.000019 0.000060 0.000001 0.000028 -0.000404 11 C -0.090307 -0.000404 0.000848 -0.000071 0.000001 0.248416 12 H 0.003923 -0.000024 -0.000049 0.000001 0.000000 -0.045026 13 H -0.001258 0.001946 0.000080 0.000001 0.000004 -0.041200 14 C 0.000696 0.000060 -0.000064 0.000004 0.000000 0.000848 15 H 0.000027 0.000028 0.000000 0.000000 0.000000 0.000001 16 H 0.000006 0.000001 0.000004 0.000000 0.000000 -0.000071 7 8 9 10 11 12 1 C -0.050528 -0.048813 0.001762 0.000186 -0.090307 0.003923 2 H 0.002267 -0.000154 0.000186 0.000019 -0.000404 -0.000024 3 C 0.001954 0.000533 0.000696 0.000060 0.000848 -0.000049 4 H 0.000056 -0.000064 0.000006 0.000001 -0.000071 0.000001 5 H 0.002358 0.000080 0.000027 0.000028 0.000001 0.000000 6 C 0.391223 0.387702 -0.090307 -0.000404 0.248416 -0.045026 7 H 0.501007 -0.023223 -0.001258 0.001946 -0.041200 -0.001294 8 H -0.023223 0.503809 0.003923 -0.000024 -0.045026 -0.001409 9 C -0.001258 0.003923 5.266748 0.398152 0.267077 -0.048813 10 H 0.001946 -0.000024 0.398152 0.461019 -0.041260 -0.000154 11 C -0.041200 -0.045026 0.267077 -0.041260 5.458653 0.387702 12 H -0.001294 -0.001409 -0.048813 -0.000154 0.387702 0.503809 13 H 0.002908 -0.001294 -0.050528 0.002267 0.391223 -0.023223 14 C 0.000080 -0.000049 0.549010 -0.040205 -0.078349 0.000533 15 H 0.000004 0.000000 -0.055068 0.002328 -0.001964 0.000080 16 H 0.000001 0.000001 -0.051146 -0.002165 0.002631 -0.000064 13 14 15 16 1 C -0.001258 0.000696 0.000027 0.000006 2 H 0.001946 0.000060 0.000028 0.000001 3 C 0.000080 -0.000064 0.000000 0.000004 4 H 0.000001 0.000004 0.000000 0.000000 5 H 0.000004 0.000000 0.000000 0.000000 6 C -0.041200 0.000848 0.000001 -0.000071 7 H 0.002908 0.000080 0.000004 0.000001 8 H -0.001294 -0.000049 0.000000 0.000001 9 C -0.050528 0.549010 -0.055068 -0.051146 10 H 0.002267 -0.040205 0.002328 -0.002165 11 C 0.391223 -0.078349 -0.001964 0.002631 12 H -0.023223 0.000533 0.000080 -0.000064 13 H 0.501007 0.001954 0.002358 0.000056 14 C 0.001954 5.187656 0.399978 0.396374 15 H 0.002358 0.399978 0.472004 -0.021818 16 H 0.000056 0.396374 -0.021818 0.467188 Mulliken charges: 1 1 C -0.190465 2 H 0.218208 3 C -0.418525 4 H 0.209003 5 H 0.202042 6 C -0.457970 7 H 0.213698 8 H 0.224008 9 C -0.190465 10 H 0.218208 11 C -0.457970 12 H 0.224008 13 H 0.213698 14 C -0.418525 15 H 0.202042 16 H 0.209003 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027743 3 C -0.007480 6 C -0.020263 9 C 0.027743 11 C -0.020263 14 C -0.007480 Electronic spatial extent (au): = 735.8181 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3806 Z= 0.0000 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7339 YY= -38.3910 ZZ= -36.3678 XY= 0.0000 XZ= 0.6192 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9030 YY= 0.4399 ZZ= 2.4631 XY= 0.0000 XZ= 0.6192 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.2403 ZZZ= 0.0000 XYY= 0.0000 XXY= -8.2178 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.8673 YYZ= 0.0000 XYZ= 0.3099 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.1546 YYYY= -250.2974 ZZZZ= -92.9469 XXXY= 0.0000 XXXZ= 8.4501 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 3.2492 ZZZY= 0.0000 XXYY= -136.6653 XXZZ= -121.0232 YYZZ= -59.6704 XXYZ= 0.0000 YYXZ= -3.8721 ZZXY= 0.0000 N-N= 2.187382869144D+02 E-N=-9.757276538631D+02 KE= 2.312793205893D+02 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RHF|3-21G|C6H10|FV611|12-Mar-2014| 0||# opt rhf/3-21g geom=connectivity||Chair TS - Optimisation of step 44 of the IRC||0,1|C,-1.5115860096,0.1106957807,-0.2567088454|H,-1.537 3845853,0.2157559274,-1.3280886576|C,-2.1371946278,0.9868610741,0.4995 382476|H,-2.6804238759,1.8117225458,0.0794870234|H,-2.1304784545,0.917 8691815,1.571892242|C,-0.7319384872,-1.074005499,0.2566822333|H,-0.736 0908201,-1.0786402978,1.3416110829|H,-1.2119689582,-1.9909997441,-0.07 52346406|C,1.5116359173,0.1100144141,0.2567080399|H,1.5374820211,0.215 0720186,1.3280869586|C,0.731452769,-1.0743385708,-0.2566729341|H,1.211 0685405,-1.9915469625,0.0752517505|H,0.7356030012,-1.07898449,-1.34160 17435|C,2.1376408103,0.9858901735,-0.499546517|H,2.1308935807,0.916892 0748,-1.5718999214|H,2.6812431787,1.8105093739,-0.0795023187||Version= EM64W-G09RevD.01|State=1-A|HF=-231.691667|RMSD=4.740e-009|RMSF=4.744e- 006|Dipole=-0.0000338,-0.1497263,0.0000006|Quadrupole=-2.2073223,0.327 0816,1.8802407,0.0005734,0.1183189,-0.00002|PG=C01 [X(C6H10)]||@ HOW IS IT THAT THE SKY FEEDS THE STARS? -- LUCRETIUS Job cpu time: 0 days 0 hours 3 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 12 12:16:36 2014.