Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1828. 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 28-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\CHAIR_TS_m inimum.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_minimum ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.06682 1.02189 -0.4548 H 2.61441 1.83323 -0.01445 H 1.9877 1.02704 -1.52683 C 1.51904 0.07604 0.27781 C 0.73018 -1.09001 -0.26233 H 1.61508 0.10849 1.35039 H 1.2057 -2.01835 0.04283 H 0.72544 -1.06649 -1.34695 C -0.73098 -1.08948 0.26232 H -1.20718 -2.01746 -0.04285 H -0.72622 -1.06597 1.34694 C -1.51898 0.07716 -0.27781 C -2.06607 1.0234 0.45481 H -1.615 0.10968 -1.35039 H -2.61307 1.83515 0.01447 H -1.98694 1.02848 1.52684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0733 estimate D2E/DX2 ! ! R2 R(1,3) 1.075 estimate D2E/DX2 ! ! R3 R(1,4) 1.3158 estimate D2E/DX2 ! ! R4 R(4,5) 1.5079 estimate D2E/DX2 ! ! R5 R(4,6) 1.0774 estimate D2E/DX2 ! ! R6 R(5,7) 1.0868 estimate D2E/DX2 ! ! R7 R(5,8) 1.0849 estimate D2E/DX2 ! ! R8 R(5,9) 1.5525 estimate D2E/DX2 ! ! R9 R(9,10) 1.0868 estimate D2E/DX2 ! ! R10 R(9,11) 1.0849 estimate D2E/DX2 ! ! R11 R(9,12) 1.5079 estimate D2E/DX2 ! ! R12 R(12,13) 1.3158 estimate D2E/DX2 ! ! R13 R(12,14) 1.0774 estimate D2E/DX2 ! ! R14 R(13,15) 1.0733 estimate D2E/DX2 ! ! R15 R(13,16) 1.075 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8254 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8742 estimate D2E/DX2 ! ! A4 A(1,4,5) 125.0449 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.7053 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.2484 estimate D2E/DX2 ! ! A7 A(4,5,7) 109.3343 estimate D2E/DX2 ! ! A8 A(4,5,8) 110.0988 estimate D2E/DX2 ! ! A9 A(4,5,9) 111.7809 estimate D2E/DX2 ! ! A10 A(7,5,8) 107.5276 estimate D2E/DX2 ! ! A11 A(7,5,9) 108.4944 estimate D2E/DX2 ! ! A12 A(8,5,9) 109.4956 estimate D2E/DX2 ! ! A13 A(5,9,10) 108.4946 estimate D2E/DX2 ! ! A14 A(5,9,11) 109.4957 estimate D2E/DX2 ! ! A15 A(5,9,12) 111.7809 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.5275 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.3342 estimate D2E/DX2 ! ! A18 A(11,9,12) 110.0987 estimate D2E/DX2 ! ! A19 A(9,12,13) 125.0449 estimate D2E/DX2 ! ! A20 A(9,12,14) 115.2484 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.7052 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8254 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8741 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.3001 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.6638 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.1323 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.1014 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.6329 estimate D2E/DX2 ! ! D5 D(1,4,5,7) 121.0197 estimate D2E/DX2 ! ! D6 D(1,4,5,8) 3.0987 estimate D2E/DX2 ! ! D7 D(1,4,5,9) -118.8335 estimate D2E/DX2 ! ! D8 D(6,4,5,7) -59.4302 estimate D2E/DX2 ! ! D9 D(6,4,5,8) -177.3512 estimate D2E/DX2 ! ! D10 D(6,4,5,9) 60.7166 estimate D2E/DX2 ! ! D11 D(4,5,9,10) -172.1709 estimate D2E/DX2 ! ! D12 D(4,5,9,11) -55.0866 estimate D2E/DX2 ! ! D13 D(4,5,9,12) 67.1916 estimate D2E/DX2 ! ! D14 D(7,5,9,10) -51.5333 estimate D2E/DX2 ! ! D15 D(7,5,9,11) 65.5509 estimate D2E/DX2 ! ! D16 D(7,5,9,12) -172.1708 estimate D2E/DX2 ! ! D17 D(8,5,9,10) 65.5509 estimate D2E/DX2 ! ! D18 D(8,5,9,11) -177.3649 estimate D2E/DX2 ! ! D19 D(8,5,9,12) -55.0866 estimate D2E/DX2 ! ! D20 D(5,9,12,13) -118.8334 estimate D2E/DX2 ! ! D21 D(5,9,12,14) 60.7166 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 121.0196 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -59.4303 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 3.0988 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -177.3512 estimate D2E/DX2 ! ! D26 D(9,12,13,15) 179.6637 estimate D2E/DX2 ! ! D27 D(9,12,13,16) -0.1014 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.1323 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.6329 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 2.066815 1.021890 -0.454800 2 1 0 2.614412 1.833233 -0.014451 3 1 0 1.987696 1.027043 -1.526830 4 6 0 1.519039 0.076044 0.277809 5 6 0 0.730180 -1.090013 -0.262329 6 1 0 1.615084 0.108487 1.350389 7 1 0 1.205697 -2.018347 0.042833 8 1 0 0.725438 -1.066491 -1.346950 9 6 0 -0.730977 -1.089481 0.262318 10 1 0 -1.207175 -2.017463 -0.042852 11 1 0 -0.726219 -1.065972 1.346940 12 6 0 -1.518983 0.077158 -0.277809 13 6 0 -2.066067 1.023399 0.454809 14 1 0 -1.615004 0.109682 -1.350388 15 1 0 -2.613069 1.835146 0.014468 16 1 0 -1.986943 1.028484 1.526839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073335 0.000000 3 H 1.074958 1.824830 0.000000 4 C 1.315826 2.091165 2.093027 0.000000 5 C 2.506745 3.486709 2.768074 1.507891 0.000000 6 H 2.072938 2.415821 3.043185 1.077360 2.195522 7 H 3.198782 4.101515 3.514223 2.130697 1.086759 8 H 2.637529 3.708393 2.451232 2.138932 1.084886 9 C 3.577679 4.450897 3.882255 2.534021 1.552493 10 H 4.486243 5.425237 4.656008 3.452222 2.159092 11 H 3.925108 4.628022 4.472650 2.736499 2.170581 12 C 3.712384 4.498679 3.841762 3.088412 2.534021 13 C 4.231797 4.773146 4.512195 3.712384 3.577680 14 H 3.897434 4.758499 3.721845 3.531909 2.850093 15 H 4.773145 5.227561 4.918909 4.498678 4.450897 16 H 4.512194 4.918909 5.012250 3.841761 3.882256 6 7 8 9 10 6 H 0.000000 7 H 2.529965 0.000000 8 H 3.073708 1.751621 0.000000 9 C 2.850093 2.159091 2.170580 0.000000 10 H 3.798148 2.414393 2.517938 1.086758 0.000000 11 H 2.619364 2.517938 3.060123 1.084887 1.751621 12 C 3.531910 3.452222 2.736498 1.507892 2.130696 13 C 3.897435 4.486244 3.925108 2.506747 3.198782 14 H 4.210424 3.798148 2.619363 2.195522 2.529965 15 H 4.758499 5.425236 4.628022 3.486709 4.101514 16 H 3.721845 4.656007 4.472650 2.768075 3.514223 11 12 13 14 15 11 H 0.000000 12 C 2.138932 0.000000 13 C 2.637529 1.315828 0.000000 14 H 3.073708 1.077360 2.072938 0.000000 15 H 3.708392 2.091165 1.073333 2.415821 0.000000 16 H 2.451231 2.093027 1.074958 3.043184 1.824830 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.469018 2.063261 -1.025084 2 1 0 0.032451 2.613579 -1.836629 3 1 0 1.540478 1.976763 -1.030203 4 6 0 -0.267346 1.520887 -0.079041 5 6 0 0.267346 0.728756 1.087307 6 1 0 -1.339240 1.624301 -0.111524 7 1 0 -0.034537 1.206702 2.015466 8 1 0 1.351909 0.716540 1.063792 9 6 0 -0.267346 -0.728756 1.087307 10 1 0 0.034537 -1.206702 2.015466 11 1 0 -1.351909 -0.716540 1.063792 12 6 0 0.267346 -1.520887 -0.079041 13 6 0 -0.469018 -2.063261 -1.025084 14 1 0 1.339240 -1.624301 -0.111524 15 1 0 -0.032451 -2.613579 -1.836629 16 1 0 -1.540478 -1.976763 -1.030203 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5326250 2.2748481 1.8233974 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2356595242 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.35D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 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. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.691578779 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16956 -11.16932 -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 0.36339 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43687 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84928 0.89771 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 -- 1.34963 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62490 1.62996 1.66646 Alpha virt. eigenvalues -- 1.71653 1.77846 1.97616 2.18223 2.27660 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.185862 0.396277 0.399826 0.548311 -0.078620 -0.040426 2 H 0.396277 0.467700 -0.021811 -0.051179 0.002621 -0.002170 3 H 0.399826 -0.021811 0.471516 -0.054759 -0.002003 0.002328 4 C 0.548311 -0.051179 -0.054759 5.267897 0.268845 0.398272 5 C -0.078620 0.002621 -0.002003 0.268845 5.459646 -0.041344 6 H -0.040426 -0.002170 0.002328 0.398272 -0.041344 0.462423 7 H 0.000915 -0.000063 0.000067 -0.048455 0.387635 -0.000441 8 H 0.001887 0.000054 0.002350 -0.049950 0.391173 0.002264 9 C 0.000742 -0.000071 -0.000006 -0.091709 0.246644 -0.000211 10 H -0.000048 0.000001 0.000000 0.003914 -0.044728 -0.000032 11 H 0.000118 0.000000 0.000006 -0.001501 -0.041275 0.001932 12 C 0.000818 0.000007 0.000060 0.001074 -0.091709 0.000144 13 C -0.000011 0.000009 0.000002 0.000818 0.000742 0.000025 14 H 0.000025 0.000000 0.000032 0.000144 -0.000211 0.000013 15 H 0.000009 0.000000 0.000000 0.000007 -0.000071 0.000000 16 H 0.000002 0.000000 0.000000 0.000060 -0.000006 0.000032 7 8 9 10 11 12 1 C 0.000915 0.001887 0.000742 -0.000048 0.000118 0.000818 2 H -0.000063 0.000054 -0.000071 0.000001 0.000000 0.000007 3 H 0.000067 0.002350 -0.000006 0.000000 0.000006 0.000060 4 C -0.048455 -0.049950 -0.091709 0.003914 -0.001501 0.001074 5 C 0.387635 0.391173 0.246644 -0.044728 -0.041275 -0.091709 6 H -0.000441 0.002264 -0.000211 -0.000032 0.001932 0.000144 7 H 0.504489 -0.023300 -0.044728 -0.001539 -0.000989 0.003914 8 H -0.023300 0.500305 -0.041275 -0.000989 0.002894 -0.001501 9 C -0.044728 -0.041275 5.459646 0.387635 0.391173 0.268845 10 H -0.001539 -0.000989 0.387635 0.504489 -0.023300 -0.048455 11 H -0.000989 0.002894 0.391173 -0.023300 0.500305 -0.049950 12 C 0.003914 -0.001501 0.268845 -0.048455 -0.049950 5.267897 13 C -0.000048 0.000118 -0.078620 0.000915 0.001887 0.548311 14 H -0.000032 0.001932 -0.041344 -0.000441 0.002264 0.398272 15 H 0.000001 0.000000 0.002621 -0.000063 0.000054 -0.051179 16 H 0.000000 0.000006 -0.002003 0.000067 0.002350 -0.054759 13 14 15 16 1 C -0.000011 0.000025 0.000009 0.000002 2 H 0.000009 0.000000 0.000000 0.000000 3 H 0.000002 0.000032 0.000000 0.000000 4 C 0.000818 0.000144 0.000007 0.000060 5 C 0.000742 -0.000211 -0.000071 -0.000006 6 H 0.000025 0.000013 0.000000 0.000032 7 H -0.000048 -0.000032 0.000001 0.000000 8 H 0.000118 0.001932 0.000000 0.000006 9 C -0.078620 -0.041344 0.002621 -0.002003 10 H 0.000915 -0.000441 -0.000063 0.000067 11 H 0.001887 0.002264 0.000054 0.002350 12 C 0.548311 0.398272 -0.051179 -0.054759 13 C 5.185862 -0.040426 0.396277 0.399826 14 H -0.040426 0.462423 -0.002170 0.002328 15 H 0.396277 -0.002170 0.467700 -0.021811 16 H 0.399826 0.002328 -0.021811 0.471516 Mulliken charges: 1 1 C -0.415687 2 H 0.208624 3 H 0.202393 4 C -0.191791 5 C -0.457339 6 H 0.217192 7 H 0.222574 8 H 0.214034 9 C -0.457339 10 H 0.222574 11 H 0.214034 12 C -0.191791 13 C -0.415687 14 H 0.217192 15 H 0.208624 16 H 0.202393 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004670 4 C 0.025401 5 C -0.020731 9 C -0.020731 12 C 0.025401 13 C -0.004670 Electronic spatial extent (au): = 723.6965 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3631 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3293 YY= -41.9394 ZZ= -38.1959 XY= -0.6273 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4922 YY= -3.1179 ZZ= 0.6256 XY= -0.6273 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.8839 XYY= 0.0000 XXY= 0.0000 XXZ= -1.0917 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.5659 XYZ= -0.9780 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.6324 YYYY= -679.1014 ZZZZ= -258.8036 XXXY= -30.4151 XXXZ= 0.0000 YYYX= -40.2534 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -117.8860 XXZZ= -63.1810 YYZZ= -131.5674 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -11.9959 N-N= 2.192356595242D+02 E-N=-9.767326129031D+02 KE= 2.312753304555D+02 Symmetry A KE= 1.166859157416D+02 Symmetry B KE= 1.145894147138D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028401 -0.000377035 -0.000027365 2 1 0.000012015 -0.000008376 -0.000029420 3 1 0.000039583 -0.000076259 0.000339915 4 6 0.000154312 0.000369524 -0.000098647 5 6 0.000016492 -0.000000392 0.000031905 6 1 -0.000028209 0.000064067 -0.000328761 7 1 -0.000015117 0.000030056 0.000000392 8 1 0.000009217 -0.000001664 0.000039442 9 6 -0.000016492 -0.000000379 -0.000031905 10 1 0.000015139 0.000030045 -0.000000392 11 1 -0.000009218 -0.000001657 -0.000039442 12 6 -0.000154041 0.000369636 0.000098651 13 6 -0.000028677 -0.000377015 0.000027361 14 1 0.000028256 0.000064043 0.000328761 15 1 -0.000012021 -0.000008367 0.000029420 16 1 -0.000039639 -0.000076226 -0.000339916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377035 RMS 0.000152049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000772642 RMS 0.000213788 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=-5.23276671D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02651416 RMS(Int)= 0.00022606 Iteration 2 RMS(Cart)= 0.00033106 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000216 ClnCor: largest displacement from symmetrization is 1.18D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R2 2.03138 -0.00034 0.00000 -0.00093 -0.00093 2.03044 R3 2.48655 -0.00046 0.00000 -0.00072 -0.00072 2.48583 R4 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R5 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R6 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05358 R7 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R8 2.93379 0.00023 0.00000 0.00083 0.00083 2.93462 R9 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05358 R10 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R11 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R12 2.48655 -0.00046 0.00000 -0.00072 -0.00072 2.48583 R13 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R14 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R15 2.03138 -0.00034 0.00000 -0.00093 -0.00093 2.03044 A1 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A2 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A3 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A4 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A5 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A6 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A7 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A8 1.92159 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A9 1.95094 0.00077 0.00000 0.00386 0.00386 1.95480 A10 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A11 1.89359 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A12 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A13 1.89359 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A14 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A15 1.95094 0.00077 0.00000 0.00386 0.00386 1.95480 A16 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A17 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A18 1.92159 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A19 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A20 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A21 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A22 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A23 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A24 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 D1 3.13572 0.00007 0.00000 0.00372 0.00372 3.13945 D2 0.00231 -0.00004 0.00000 -0.00284 -0.00284 -0.00053 D3 -0.00177 0.00001 0.00000 0.00188 0.00188 0.00011 D4 -3.13519 -0.00010 0.00000 -0.00469 -0.00469 -3.13987 D5 2.11219 -0.00022 0.00000 -0.02267 -0.02267 2.08952 D6 0.05408 -0.00006 0.00000 -0.02082 -0.02082 0.03326 D7 -2.07404 -0.00027 0.00000 -0.02388 -0.02388 -2.09791 D8 -1.03725 -0.00011 0.00000 -0.01637 -0.01637 -1.05362 D9 -3.09536 0.00005 0.00000 -0.01451 -0.01451 -3.10988 D10 1.05971 -0.00016 0.00000 -0.01757 -0.01757 1.04213 D11 -3.00495 0.00003 0.00000 -0.01554 -0.01554 -3.02049 D12 -0.96144 -0.00009 0.00000 -0.01731 -0.01731 -0.97875 D13 1.17271 -0.00001 0.00000 -0.01510 -0.01510 1.15762 D14 -0.89943 0.00006 0.00000 -0.01598 -0.01598 -0.91541 D15 1.14408 -0.00006 0.00000 -0.01775 -0.01775 1.12633 D16 -3.00495 0.00003 0.00000 -0.01554 -0.01554 -3.02049 D17 1.14408 -0.00006 0.00000 -0.01775 -0.01775 1.12633 D18 -3.09560 -0.00018 0.00000 -0.01951 -0.01952 -3.11512 D19 -0.96144 -0.00009 0.00000 -0.01731 -0.01731 -0.97875 D20 -2.07404 -0.00027 0.00000 -0.02388 -0.02388 -2.09791 D21 1.05971 -0.00016 0.00000 -0.01757 -0.01757 1.04213 D22 2.11219 -0.00022 0.00000 -0.02267 -0.02267 2.08952 D23 -1.03725 -0.00011 0.00000 -0.01637 -0.01637 -1.05362 D24 0.05408 -0.00006 0.00000 -0.02082 -0.02082 0.03326 D25 -3.09536 0.00005 0.00000 -0.01451 -0.01451 -3.10988 D26 3.13572 0.00007 0.00000 0.00372 0.00372 3.13945 D27 -0.00177 0.00001 0.00000 0.00188 0.00188 0.00011 D28 0.00231 -0.00004 0.00000 -0.00284 -0.00284 -0.00053 D29 -3.13519 -0.00010 0.00000 -0.00469 -0.00469 -3.13987 Item Value Threshold Converged? Maximum Force 0.000773 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.082581 0.001800 NO RMS Displacement 0.026452 0.001200 NO Predicted change in Energy=-2.636076D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.090741 1.011403 -0.468345 2 1 0 2.639781 1.825285 -0.034570 3 1 0 2.031373 0.995194 -1.541045 4 6 0 1.519938 0.086233 0.272354 5 6 0 0.731393 -1.083869 -0.259592 6 1 0 1.600085 0.137186 1.345040 7 1 0 1.205995 -2.009286 0.055521 8 1 0 0.731541 -1.070331 -1.344335 9 6 0 -0.732186 -1.083336 0.259582 10 1 0 -1.207466 -2.008402 -0.055540 11 1 0 -0.732325 -1.069808 1.344325 12 6 0 -1.519874 0.087349 -0.272354 13 6 0 -2.090000 1.012929 0.468354 14 1 0 -1.599984 0.138371 -1.345040 15 1 0 -2.638443 1.827217 0.034586 16 1 0 -2.030643 0.996666 1.541054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073317 0.000000 3 H 1.074463 1.824467 0.000000 4 C 1.315443 2.091065 2.091934 0.000000 5 C 2.506307 3.486511 2.766690 1.507949 0.000000 6 H 2.072044 2.415361 3.041656 1.076882 2.195552 7 H 3.190889 4.094850 3.501024 2.129971 1.086710 8 H 2.635982 3.706947 2.448398 2.138433 1.084827 9 C 3.589809 4.462820 3.898692 2.537739 1.552934 10 H 4.490857 5.431289 4.660298 3.454525 2.157677 11 H 3.948026 4.653387 4.497512 2.749225 2.171455 12 C 3.732135 4.514387 3.878803 3.088230 2.537739 13 C 4.284390 4.825316 4.585162 3.732135 3.589809 14 H 3.892587 4.747485 3.736217 3.514626 2.847347 15 H 4.825316 5.278677 4.998205 4.514387 4.462820 16 H 4.585162 4.998205 5.098951 3.878803 3.898692 6 7 8 9 10 6 H 0.000000 7 H 2.534859 0.000000 8 H 3.073306 1.751097 0.000000 9 C 2.847347 2.157677 2.171455 0.000000 10 H 3.800989 2.416014 2.510122 1.086710 0.000000 11 H 2.626209 2.510122 3.061339 1.084827 1.751097 12 C 3.514626 3.454525 2.749225 1.507949 2.129971 13 C 3.892587 4.490857 3.948026 2.506307 3.190889 14 H 4.180547 3.800989 2.626209 2.195552 2.534859 15 H 4.747485 5.431289 4.653387 3.486511 4.094850 16 H 3.736217 4.660298 4.497512 2.766690 3.501024 11 12 13 14 15 11 H 0.000000 12 C 2.138433 0.000000 13 C 2.635982 1.315443 0.000000 14 H 3.073306 1.076882 2.072044 0.000000 15 H 3.706947 2.091065 1.073317 2.415361 0.000000 16 H 2.448398 2.091934 1.074463 3.041656 1.824467 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.145432 2.137253 -1.013333 2 1 0 -0.366651 2.613748 -1.827418 3 1 0 1.214702 2.241500 -0.997096 4 6 0 -0.500037 1.460909 -0.087957 5 6 0 0.145432 0.762726 1.082436 6 1 0 -1.572449 1.377188 -0.138945 7 1 0 -0.238164 1.184297 2.007678 8 1 0 1.217569 0.927618 1.068904 9 6 0 -0.145432 -0.762726 1.082436 10 1 0 0.238164 -1.184297 2.007678 11 1 0 -1.217569 -0.927618 1.068904 12 6 0 0.500037 -1.460909 -0.087957 13 6 0 -0.145432 -2.137253 -1.013333 14 1 0 1.572449 -1.377188 -0.138945 15 1 0 0.366651 -2.613748 -1.827418 16 1 0 -1.214702 -2.241500 -0.997096 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5982646 2.2417243 1.8083487 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0091013760 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\CHAIR_TS_minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996897 0.000000 0.000000 -0.078719 Ang= -9.03 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.691618453 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000224659 -0.000047345 -0.000103699 2 1 0.000017757 -0.000027950 -0.000005450 3 1 -0.000064677 0.000068260 -0.000060680 4 6 -0.000057862 -0.000115014 0.000127353 5 6 -0.000301850 0.000002277 0.000120680 6 1 -0.000208857 0.000139118 0.000027472 7 1 0.000057825 -0.000066759 -0.000017039 8 1 -0.000114851 0.000047578 -0.000024262 9 6 0.000301851 0.000002057 -0.000120680 10 1 -0.000057874 -0.000066717 0.000017038 11 1 0.000114886 0.000047493 0.000024263 12 6 0.000057778 -0.000115055 -0.000127354 13 6 -0.000224694 -0.000047181 0.000103698 14 1 0.000208959 0.000138965 -0.000027470 15 1 -0.000017777 -0.000027937 0.000005450 16 1 0.000064727 0.000068212 0.000060680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301851 RMS 0.000112446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000443608 RMS 0.000085305 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= -3.97D-05 DEPred=-2.64D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 8.56D-02 DXNew= 5.0454D-01 2.5693D-01 Trust test= 1.51D+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 0.29579 0.31563 0.31627 Eigenvalues --- 0.35190 0.35227 0.35410 0.35426 0.36315 Eigenvalues --- 0.36420 0.36610 0.36811 0.36812 0.38609 Eigenvalues --- 0.62983 0.65767 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.82256323D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04801 -1.04801 Iteration 1 RMS(Cart)= 0.05565786 RMS(Int)= 0.00120969 Iteration 2 RMS(Cart)= 0.00165950 RMS(Int)= 0.00000321 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000310 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000310 ClnCor: largest displacement from symmetrization is 4.64D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R2 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R3 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R4 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R5 2.03501 0.00002 -0.00095 0.00026 -0.00069 2.03432 R6 2.05358 0.00008 -0.00010 0.00046 0.00037 2.05395 R7 2.05003 0.00002 -0.00012 0.00016 0.00005 2.05007 R8 2.93462 -0.00044 0.00087 -0.00345 -0.00258 2.93204 R9 2.05358 0.00008 -0.00010 0.00046 0.00037 2.05395 R10 2.05003 0.00002 -0.00012 0.00016 0.00005 2.05007 R11 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R12 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R13 2.03501 0.00002 -0.00095 0.00026 -0.00069 2.03432 R14 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R15 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 A1 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02986 A2 2.12671 -0.00002 0.00047 -0.00032 0.00016 2.12686 A3 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A4 2.18220 -0.00010 -0.00025 -0.00093 -0.00119 2.18101 A5 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08923 A6 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A7 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A8 1.92088 -0.00002 -0.00074 -0.00038 -0.00113 1.91975 A9 1.95480 0.00003 0.00404 -0.00044 0.00360 1.95840 A10 1.87603 0.00002 -0.00071 0.00063 -0.00009 1.87594 A11 1.89120 -0.00005 -0.00250 -0.00015 -0.00264 1.88856 A12 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A13 1.89120 -0.00005 -0.00250 -0.00015 -0.00264 1.88856 A14 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A15 1.95480 0.00003 0.00404 -0.00044 0.00360 1.95840 A16 1.87603 0.00002 -0.00071 0.00063 -0.00009 1.87594 A17 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A18 1.92088 -0.00002 -0.00074 -0.00038 -0.00113 1.91975 A19 2.18220 -0.00010 -0.00025 -0.00093 -0.00119 2.18101 A20 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A21 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08923 A22 2.12671 -0.00002 0.00047 -0.00032 0.00016 2.12686 A23 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A24 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02986 D1 3.13945 0.00002 0.00390 -0.00011 0.00380 -3.13994 D2 -0.00053 0.00004 -0.00298 0.00330 0.00032 -0.00022 D3 0.00011 0.00007 0.00197 0.00345 0.00542 0.00553 D4 -3.13987 0.00009 -0.00491 0.00686 0.00194 -3.13793 D5 2.08952 -0.00008 -0.02376 -0.02649 -0.05025 2.03927 D6 0.03326 -0.00011 -0.02182 -0.02774 -0.04956 -0.01630 D7 -2.09791 -0.00009 -0.02502 -0.02615 -0.05117 -2.14908 D8 -1.05362 -0.00009 -0.01715 -0.02976 -0.04691 -1.10053 D9 -3.10988 -0.00013 -0.01521 -0.03101 -0.04622 3.12709 D10 1.04213 -0.00011 -0.01842 -0.02942 -0.04783 0.99430 D11 -3.02049 -0.00003 -0.01629 -0.02413 -0.04042 -3.06090 D12 -0.97875 -0.00004 -0.01814 -0.02391 -0.04205 -1.02080 D13 1.15762 -0.00006 -0.01582 -0.02526 -0.04108 1.11654 D14 -0.91541 0.00000 -0.01675 -0.02300 -0.03976 -0.95516 D15 1.12633 -0.00001 -0.01860 -0.02278 -0.04138 1.08494 D16 -3.02049 -0.00003 -0.01629 -0.02413 -0.04042 -3.06090 D17 1.12633 -0.00001 -0.01860 -0.02278 -0.04138 1.08494 D18 -3.11512 -0.00002 -0.02045 -0.02256 -0.04301 3.12505 D19 -0.97875 -0.00004 -0.01814 -0.02391 -0.04205 -1.02080 D20 -2.09791 -0.00009 -0.02502 -0.02615 -0.05117 -2.14908 D21 1.04213 -0.00011 -0.01842 -0.02942 -0.04783 0.99430 D22 2.08952 -0.00008 -0.02376 -0.02649 -0.05025 2.03927 D23 -1.05362 -0.00009 -0.01715 -0.02976 -0.04691 -1.10053 D24 0.03326 -0.00011 -0.02182 -0.02774 -0.04956 -0.01630 D25 -3.10988 -0.00013 -0.01521 -0.03101 -0.04622 3.12709 D26 3.13945 0.00002 0.00390 -0.00011 0.00380 -3.13994 D27 0.00011 0.00007 0.00197 0.00345 0.00542 0.00553 D28 -0.00053 0.00004 -0.00298 0.00330 0.00032 -0.00022 D29 -3.13987 0.00009 -0.00491 0.00686 0.00194 -3.13793 Item Value Threshold Converged? Maximum Force 0.000444 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.159031 0.001800 NO RMS Displacement 0.055384 0.001200 NO Predicted change in Energy=-3.713097D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.130787 0.989193 -0.497685 2 1 0 2.674636 1.814110 -0.078608 3 1 0 2.115477 0.924687 -1.569853 4 6 0 1.513490 0.108218 0.259342 5 6 0 0.732834 -1.075553 -0.253421 6 1 0 1.548476 0.207817 1.330671 7 1 0 1.208488 -1.992693 0.084176 8 1 0 0.741709 -1.084006 -1.338203 9 6 0 -0.733621 -1.075019 0.253410 10 1 0 -1.209947 -1.991807 -0.084195 11 1 0 -0.742503 -1.083476 1.338192 12 6 0 -1.513410 0.109329 -0.259342 13 6 0 -2.130062 0.990748 0.497694 14 1 0 -1.548323 0.208964 -1.330670 15 1 0 -2.673307 1.816068 0.078624 16 1 0 -2.114799 0.926221 1.569861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073259 0.000000 3 H 1.074215 1.824156 0.000000 4 C 1.315395 2.091061 2.091641 0.000000 5 C 2.505417 3.485873 2.765077 1.507867 0.000000 6 H 2.071840 2.415467 3.041123 1.076517 2.195828 7 H 3.175034 4.082626 3.474124 2.130149 1.086905 8 H 2.633280 3.704304 2.444534 2.137568 1.084851 9 C 3.609702 4.480348 3.929436 2.539605 1.551570 10 H 4.496425 5.438292 4.666000 3.456187 2.154659 11 H 3.990263 4.698953 4.545051 2.770118 2.170233 12 C 3.756480 4.525337 3.943484 3.071019 2.539605 13 C 4.375571 4.908683 4.722681 3.756480 3.609702 14 H 3.852074 4.688021 3.740708 3.451520 2.830923 15 H 4.908683 5.350253 5.142420 4.525337 4.480348 16 H 4.722681 5.142420 5.268115 3.943484 3.929436 6 7 8 9 10 6 H 0.000000 7 H 2.551781 0.000000 8 H 3.072877 1.751215 0.000000 9 C 2.830923 2.154659 2.170233 0.000000 10 H 3.801196 2.424289 2.491104 1.086905 0.000000 11 H 2.629844 2.491104 3.060388 1.084851 1.751215 12 C 3.451520 3.456187 2.770118 1.507867 2.130149 13 C 3.852074 4.496425 3.990263 2.505417 3.175034 14 H 4.083247 3.801196 2.629844 2.195828 2.551781 15 H 4.688021 5.438292 4.698953 3.485873 4.082626 16 H 3.740708 4.666000 4.545051 2.765077 3.474124 11 12 13 14 15 11 H 0.000000 12 C 2.137568 0.000000 13 C 2.633280 1.315395 0.000000 14 H 3.072877 1.076517 2.071840 0.000000 15 H 3.704304 2.091061 1.073259 2.415467 0.000000 16 H 2.444534 2.091641 1.074215 3.041123 1.824156 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123353 2.184305 -0.989376 2 1 0 -0.383068 2.647558 -1.814494 3 1 0 1.182133 2.353895 -0.924858 4 6 0 -0.516113 1.446173 -0.108178 5 6 0 0.123353 0.765915 1.075881 6 1 0 -1.577453 1.296097 -0.207795 7 1 0 -0.291178 1.176652 1.992845 8 1 0 1.190398 0.961482 1.084336 9 6 0 -0.123353 -0.765915 1.075881 10 1 0 0.291178 -1.176652 1.992845 11 1 0 -1.190398 -0.961482 1.084336 12 6 0 0.516113 -1.446173 -0.108178 13 6 0 -0.123353 -2.184305 -0.989376 14 1 0 1.577453 -1.296097 -0.207795 15 1 0 0.383068 -2.647558 -1.814494 16 1 0 -1.182133 -2.353895 -0.924858 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7224683 2.1935093 1.7868394 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7654599742 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\CHAIR_TS_minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000000 0.000000 -0.008249 Ang= -0.95 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.691658995 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081777 0.000239628 -0.000003289 2 1 0.000050736 -0.000026613 0.000027771 3 1 0.000015633 0.000020995 -0.000289365 4 6 -0.000169158 -0.000180753 0.000190831 5 6 -0.000289024 -0.000158030 -0.000044696 6 1 -0.000112602 0.000087479 0.000238791 7 1 0.000168766 -0.000021421 -0.000145426 8 1 -0.000027220 0.000038817 -0.000059507 9 6 0.000288908 -0.000158242 0.000044694 10 1 -0.000168782 -0.000021299 0.000145426 11 1 0.000027248 0.000038797 0.000059508 12 6 0.000169025 -0.000180875 -0.000190832 13 6 -0.000081602 0.000239688 0.000003292 14 1 0.000112666 0.000087399 -0.000238790 15 1 -0.000050755 -0.000026575 -0.000027771 16 1 -0.000015618 0.000021003 0.000289365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289365 RMS 0.000143473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000546949 RMS 0.000156960 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= 2.10D-01 DXNew= 5.0454D-01 6.2892D-01 Trust test= 1.09D+00 RLast= 2.10D-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 --- 0.04285 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 0.29949 0.31563 0.31642 Eigenvalues --- 0.35190 0.35228 0.35410 0.35426 0.36315 Eigenvalues --- 0.36430 0.36610 0.36812 0.36813 0.40102 Eigenvalues --- 0.62983 0.67076 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.00311641D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14473 -0.37606 0.23133 Iteration 1 RMS(Cart)= 0.00839071 RMS(Int)= 0.00001870 Iteration 2 RMS(Cart)= 0.00002954 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 ClnCor: largest displacement from symmetrization is 1.47D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R2 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R3 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R4 2.84946 0.00010 -0.00005 0.00044 0.00039 2.84984 R5 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R6 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R7 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 R8 2.93204 -0.00024 -0.00057 -0.00005 -0.00061 2.93143 R9 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R10 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 R11 2.84946 0.00010 -0.00005 0.00044 0.00039 2.84984 R12 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R13 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R14 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R15 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 A1 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A2 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A3 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A4 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18094 A5 2.08923 0.00001 0.00010 -0.00011 -0.00002 2.08922 A6 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A7 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90727 A8 1.91975 0.00018 0.00000 -0.00001 0.00000 1.91975 A9 1.95840 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A10 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 A11 1.88856 0.00030 0.00017 0.00151 0.00168 1.89024 A12 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A13 1.88856 0.00030 0.00017 0.00151 0.00168 1.89024 A14 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A15 1.95840 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A16 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 A17 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90727 A18 1.91975 0.00018 0.00000 -0.00001 0.00000 1.91975 A19 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18094 A20 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A21 2.08923 0.00001 0.00010 -0.00011 -0.00002 2.08922 A22 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A23 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A24 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 D1 -3.13994 0.00003 -0.00031 0.00218 0.00187 -3.13807 D2 -0.00022 0.00007 0.00070 0.00115 0.00185 0.00163 D3 0.00553 -0.00001 0.00035 -0.00077 -0.00042 0.00510 D4 -3.13793 0.00002 0.00137 -0.00181 -0.00045 -3.13838 D5 2.03927 -0.00004 -0.00203 -0.01076 -0.01278 2.02648 D6 -0.01630 -0.00005 -0.00236 -0.00988 -0.01223 -0.02853 D7 -2.14908 0.00004 -0.00188 -0.00983 -0.01171 -2.16080 D8 -1.10053 -0.00008 -0.00300 -0.00976 -0.01276 -1.11329 D9 3.12709 -0.00009 -0.00333 -0.00888 -0.01221 3.11487 D10 0.99430 0.00001 -0.00286 -0.00883 -0.01169 0.98261 D11 -3.06090 -0.00003 -0.00225 0.00782 0.00557 -3.05534 D12 -1.02080 0.00007 -0.00208 0.00834 0.00626 -1.01454 D13 1.11654 0.00001 -0.00245 0.00797 0.00551 1.12205 D14 -0.95516 -0.00007 -0.00206 0.00768 0.00562 -0.94954 D15 1.08494 0.00003 -0.00188 0.00820 0.00631 1.09126 D16 -3.06090 -0.00003 -0.00225 0.00782 0.00557 -3.05534 D17 1.08494 0.00003 -0.00188 0.00820 0.00631 1.09126 D18 3.12505 0.00013 -0.00171 0.00871 0.00701 3.13206 D19 -1.02080 0.00007 -0.00208 0.00834 0.00626 -1.01454 D20 -2.14908 0.00004 -0.00188 -0.00983 -0.01171 -2.16080 D21 0.99430 0.00001 -0.00286 -0.00883 -0.01169 0.98261 D22 2.03927 -0.00004 -0.00203 -0.01076 -0.01278 2.02648 D23 -1.10053 -0.00008 -0.00300 -0.00976 -0.01276 -1.11329 D24 -0.01630 -0.00005 -0.00236 -0.00988 -0.01223 -0.02853 D25 3.12709 -0.00009 -0.00333 -0.00888 -0.01221 3.11487 D26 -3.13994 0.00003 -0.00031 0.00218 0.00187 -3.13807 D27 0.00553 -0.00001 0.00035 -0.00077 -0.00042 0.00510 D28 -0.00022 0.00007 0.00070 0.00115 0.00185 0.00163 D29 -3.13793 0.00002 0.00137 -0.00181 -0.00045 -3.13838 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.027222 0.001800 NO RMS Displacement 0.008396 0.001200 NO Predicted change in Energy=-4.932617D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.138744 0.985838 -0.498940 2 1 0 2.684561 1.809028 -0.078975 3 1 0 2.129877 0.918083 -1.571262 4 6 0 1.513743 0.109348 0.257340 5 6 0 0.731614 -1.073273 -0.256435 6 1 0 1.542947 0.212168 1.328759 7 1 0 1.209396 -1.991285 0.075929 8 1 0 0.736388 -1.078143 -1.341341 9 6 0 -0.732400 -1.072739 0.256424 10 1 0 -1.210854 -1.990398 -0.075949 11 1 0 -0.737177 -1.077616 1.341330 12 6 0 -1.513663 0.110459 -0.257340 13 6 0 -2.138021 0.987399 0.498949 14 1 0 -1.542791 0.213311 -1.328758 15 1 0 -2.683236 1.810992 0.078992 16 1 0 -2.129204 0.919628 1.571270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073279 0.000000 3 H 1.074497 1.824384 0.000000 4 C 1.315607 2.091132 2.092238 0.000000 5 C 2.505745 3.486137 2.765756 1.508073 0.000000 6 H 2.072203 2.415566 3.041863 1.076737 2.196237 7 H 3.171344 4.079520 3.467700 2.130304 1.086962 8 H 2.633678 3.704687 2.445321 2.137802 1.084927 9 C 3.612725 4.482488 3.936552 2.538207 1.551246 10 H 4.500745 5.441498 4.675009 3.455929 2.155662 11 H 3.989406 4.696624 4.548187 2.765965 2.170304 12 C 3.763607 4.532332 3.956518 3.070845 2.538207 13 C 4.391640 4.926091 4.744000 3.763607 3.612725 14 H 3.852154 4.688153 3.747533 3.445130 2.824552 15 H 4.926091 5.370122 5.165915 4.532332 4.482488 16 H 4.744000 5.165915 5.292947 3.956518 3.936552 6 7 8 9 10 6 H 0.000000 7 H 2.556569 0.000000 8 H 3.073251 1.751062 0.000000 9 C 2.824552 2.155662 2.170304 0.000000 10 H 3.795777 2.425011 2.495030 1.086962 0.000000 11 H 2.619669 2.495030 3.060737 1.084927 1.751062 12 C 3.445130 3.455929 2.765965 1.508073 2.130304 13 C 3.852154 4.500745 3.989406 2.505745 3.171344 14 H 4.072367 3.795777 2.619669 2.196237 2.556569 15 H 4.688153 5.441498 4.696624 3.486137 4.079520 16 H 3.747533 4.675009 4.548187 2.765756 3.467700 11 12 13 14 15 11 H 0.000000 12 C 2.137802 0.000000 13 C 2.633678 1.315607 0.000000 14 H 3.073251 1.076737 2.072203 0.000000 15 H 3.704687 2.091132 1.073279 2.415566 0.000000 16 H 2.445321 2.092238 1.074497 3.041863 1.824384 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128308 2.192068 -0.986011 2 1 0 -0.378246 2.658285 -1.809402 3 1 0 1.186536 2.365577 -0.918247 4 6 0 -0.510824 1.447957 -0.109296 5 6 0 0.128308 0.764936 1.073614 6 1 0 -1.571616 1.294630 -0.212131 7 1 0 -0.280474 1.179620 1.991449 8 1 0 1.196624 0.954002 1.078488 9 6 0 -0.128308 -0.764936 1.073614 10 1 0 0.280474 -1.179620 1.991449 11 1 0 -1.196624 -0.954002 1.078488 12 6 0 0.510824 -1.447957 -0.109296 13 6 0 -0.128308 -2.192068 -0.986011 14 1 0 1.571616 -1.294630 -0.212131 15 1 0 0.378246 -2.658285 -1.809402 16 1 0 -1.186536 -2.365577 -0.918247 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7477754 2.1837424 1.7825006 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7038361862 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\CHAIR_TS_minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001318 Ang= 0.15 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.691665669 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000118800 0.000005578 0.000014559 2 1 -0.000019622 0.000013574 0.000007931 3 1 -0.000047922 0.000042477 -0.000073429 4 6 -0.000033899 0.000024499 0.000008533 5 6 -0.000180618 -0.000140254 0.000090233 6 1 -0.000071134 0.000028527 0.000064634 7 1 0.000072861 0.000001265 -0.000049150 8 1 -0.000035607 0.000024407 -0.000001747 9 6 0.000180515 -0.000140385 -0.000090234 10 1 -0.000072860 0.000001317 0.000049150 11 1 0.000035625 0.000024381 0.000001747 12 6 0.000033917 0.000024475 -0.000008533 13 6 -0.000118796 0.000005665 -0.000014559 14 1 0.000071154 0.000028476 -0.000064633 15 1 0.000019632 0.000013559 -0.000007931 16 1 0.000047953 0.000042441 0.000073430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180618 RMS 0.000066578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266812 RMS 0.000073117 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 1.3933D-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 --- 0.12672 0.12768 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16094 0.21299 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 0.37787 Eigenvalues --- 0.62983 0.65026 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.61536605D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13764 0.00454 -0.47961 0.33743 Iteration 1 RMS(Cart)= 0.00230159 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 ClnCor: largest displacement from symmetrization is 2.01D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R2 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R3 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R4 2.84984 0.00007 -0.00001 0.00037 0.00036 2.85021 R5 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R6 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R7 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 R8 2.93143 -0.00021 -0.00073 0.00015 -0.00058 2.93085 R9 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R10 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 R11 2.84984 0.00007 -0.00001 0.00037 0.00036 2.85021 R12 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R13 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R14 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R15 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 A1 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A2 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A3 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A4 2.18094 0.00005 -0.00010 0.00039 0.00030 2.18124 A5 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A6 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A7 1.90727 0.00005 0.00035 -0.00005 0.00030 1.90758 A8 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 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 1.89024 0.00015 0.00066 0.00096 0.00162 1.89185 A12 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A13 1.89024 0.00015 0.00066 0.00096 0.00162 1.89185 A14 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A15 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A16 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A17 1.90727 0.00005 0.00035 -0.00005 0.00030 1.90758 A18 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A19 2.18094 0.00005 -0.00010 0.00039 0.00030 2.18124 A20 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A21 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A22 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A23 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A24 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 D1 -3.13807 -0.00004 -0.00046 -0.00055 -0.00100 -3.13907 D2 0.00163 0.00000 0.00126 -0.00110 0.00016 0.00179 D3 0.00510 0.00004 0.00008 0.00064 0.00072 0.00582 D4 -3.13838 0.00007 0.00180 0.00008 0.00188 -3.13650 D5 2.02648 0.00000 -0.00125 -0.00156 -0.00281 2.02367 D6 -0.02853 -0.00003 -0.00171 -0.00109 -0.00280 -0.03133 D7 -2.16080 0.00006 -0.00083 -0.00061 -0.00144 -2.16224 D8 -1.11329 -0.00003 -0.00290 -0.00103 -0.00393 -1.11723 D9 3.11487 -0.00006 -0.00336 -0.00056 -0.00392 3.11096 D10 0.98261 0.00003 -0.00248 -0.00008 -0.00256 0.98005 D11 -3.05534 -0.00004 0.00026 -0.00116 -0.00089 -3.05623 D12 -1.01454 0.00001 0.00072 -0.00086 -0.00014 -1.01468 D13 1.12205 -0.00004 0.00001 -0.00152 -0.00151 1.12054 D14 -0.94954 -0.00004 0.00051 -0.00080 -0.00028 -0.94982 D15 1.09126 0.00002 0.00097 -0.00050 0.00047 1.09173 D16 -3.05534 -0.00004 0.00026 -0.00116 -0.00089 -3.05623 D17 1.09126 0.00002 0.00097 -0.00050 0.00047 1.09173 D18 3.13206 0.00007 0.00143 -0.00021 0.00123 3.13328 D19 -1.01454 0.00001 0.00072 -0.00086 -0.00014 -1.01468 D20 -2.16080 0.00006 -0.00083 -0.00061 -0.00144 -2.16224 D21 0.98261 0.00003 -0.00248 -0.00008 -0.00256 0.98005 D22 2.02648 0.00000 -0.00125 -0.00156 -0.00281 2.02367 D23 -1.11329 -0.00003 -0.00290 -0.00103 -0.00393 -1.11723 D24 -0.02853 -0.00003 -0.00171 -0.00109 -0.00280 -0.03133 D25 3.11487 -0.00006 -0.00336 -0.00056 -0.00392 3.11096 D26 -3.13807 -0.00004 -0.00046 -0.00055 -0.00100 -3.13907 D27 0.00510 0.00004 0.00008 0.00064 0.00072 0.00582 D28 0.00163 0.00000 0.00126 -0.00110 0.00016 0.00179 D29 -3.13838 0.00007 0.00180 0.00008 0.00188 -3.13650 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.008523 0.001800 NO RMS Displacement 0.002303 0.001200 NO Predicted change in Energy=-1.347665D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.137348 0.985858 -0.499126 2 1 0 2.681031 1.810349 -0.078915 3 1 0 2.129742 0.917652 -1.571526 4 6 0 1.511874 0.109433 0.256944 5 6 0 0.731354 -1.074548 -0.256711 6 1 0 1.538438 0.213832 1.328369 7 1 0 1.210821 -1.992014 0.074774 8 1 0 0.735419 -1.078792 -1.341627 9 6 0 -0.732140 -1.074015 0.256701 10 1 0 -1.212279 -1.991126 -0.074793 11 1 0 -0.736208 -1.078266 1.341616 12 6 0 -1.511793 0.110542 -0.256944 13 6 0 -2.136625 0.987418 0.499135 14 1 0 -1.538281 0.214971 -1.328367 15 1 0 -2.679705 1.812311 0.078932 16 1 0 -2.129069 0.919196 1.571534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073291 0.000000 3 H 1.074594 1.824477 0.000000 4 C 1.315668 2.091135 2.092434 0.000000 5 C 2.506164 3.486472 2.766421 1.508266 0.000000 6 H 2.072306 2.415540 3.042103 1.076826 2.196313 7 H 3.171046 4.079595 3.467112 2.130703 1.086974 8 H 2.634008 3.704995 2.445972 2.137801 1.084932 9 C 3.612245 4.481287 3.936942 2.536956 1.550937 10 H 4.501388 5.441424 4.676569 3.455923 2.156598 11 H 3.988266 4.694628 4.547939 2.764239 2.169886 12 C 3.760460 4.527782 3.954785 3.067025 2.536956 13 C 4.389006 4.921501 4.742825 3.760460 3.612245 14 H 3.846057 4.680700 3.742629 3.439156 2.821799 15 H 4.921501 5.363060 5.162867 4.527782 4.481287 16 H 4.742825 5.162867 5.293042 3.954785 3.936942 6 7 8 9 10 6 H 0.000000 7 H 2.558239 0.000000 8 H 3.073206 1.751049 0.000000 9 C 2.821799 2.156598 2.169886 0.000000 10 H 3.794357 2.427712 2.496146 1.086974 0.000000 11 H 2.616048 2.496146 3.060307 1.084932 1.751049 12 C 3.439156 3.455923 2.764239 1.508266 2.130703 13 C 3.846057 4.501388 3.988266 2.506164 3.171046 14 H 4.065027 3.794357 2.616048 2.196313 2.558239 15 H 4.680700 5.441424 4.694628 3.486472 4.079595 16 H 3.742629 4.676569 4.547939 2.766421 3.467112 11 12 13 14 15 11 H 0.000000 12 C 2.137801 0.000000 13 C 2.634008 1.315668 0.000000 14 H 3.073206 1.076826 2.072306 0.000000 15 H 3.704995 2.091135 1.073291 2.415540 0.000000 16 H 2.445972 2.092434 1.074594 3.042103 1.824477 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128570 2.190733 -0.986285 2 1 0 -0.377897 2.654769 -1.810977 3 1 0 1.186648 2.365574 -0.918071 4 6 0 -0.510220 1.446145 -0.109634 5 6 0 0.128570 0.764736 1.074635 6 1 0 -1.570558 1.290139 -0.214049 7 1 0 -0.279662 1.181201 1.991923 8 1 0 1.197002 0.953183 1.078882 9 6 0 -0.128570 -0.764736 1.074635 10 1 0 0.279662 -1.181201 1.991923 11 1 0 -1.197002 -0.953183 1.078882 12 6 0 0.510220 -1.446145 -0.109634 13 6 0 -0.128570 -2.190733 -0.986285 14 1 0 1.570558 -1.290139 -0.214049 15 1 0 0.377897 -2.654769 -1.810977 16 1 0 -1.186648 -2.365574 -0.918071 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7429664 2.1870281 1.7840766 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7375953997 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\CHAIR_TS_minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000018 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.691666993 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026270 0.000001761 -0.000005400 2 1 0.000004019 -0.000010669 0.000000969 3 1 0.000009107 -0.000002196 0.000002255 4 6 0.000021462 0.000030464 0.000009440 5 6 -0.000047393 -0.000021641 -0.000011059 6 1 -0.000006403 -0.000008941 0.000002260 7 1 -0.000014048 0.000013107 0.000010016 8 1 -0.000002231 -0.000001862 -0.000010957 9 6 0.000047378 -0.000021676 0.000011058 10 1 0.000014058 0.000013097 -0.000010016 11 1 0.000002230 -0.000001864 0.000010956 12 6 -0.000021439 0.000030479 -0.000009440 13 6 0.000026271 0.000001741 0.000005400 14 1 0.000006396 -0.000008946 -0.000002260 15 1 -0.000004026 -0.000010666 -0.000000969 16 1 -0.000009108 -0.000002189 -0.000002255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047393 RMS 0.000015791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057458 RMS 0.000010083 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 3.5099D-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 0.03544 0.04125 Eigenvalues --- 0.04667 0.05421 0.05455 0.09181 0.09227 Eigenvalues --- 0.12632 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 0.37553 Eigenvalues --- 0.62983 0.65034 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.68032140D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88877 0.14246 -0.00094 -0.07226 0.04196 Iteration 1 RMS(Cart)= 0.00082480 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 1.53D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R2 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R3 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R4 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R5 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R6 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R7 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R8 2.93085 -0.00006 -0.00007 -0.00015 -0.00022 2.93063 R9 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R10 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R11 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R12 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R13 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R14 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R15 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 A1 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A2 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A3 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A4 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A5 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A6 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A7 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A8 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 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 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A12 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A13 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A14 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A15 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A16 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A17 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A18 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A19 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A20 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A21 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A22 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A23 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A24 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 D1 -3.13907 0.00001 0.00013 0.00016 0.00029 -3.13879 D2 0.00179 0.00001 0.00017 0.00003 0.00020 0.00199 D3 0.00582 -0.00001 -0.00001 -0.00011 -0.00012 0.00570 D4 -3.13650 -0.00001 0.00003 -0.00024 -0.00021 -3.13670 D5 2.02367 0.00001 -0.00066 0.00001 -0.00065 2.02302 D6 -0.03133 0.00000 -0.00070 -0.00005 -0.00075 -0.03208 D7 -2.16224 -0.00001 -0.00075 -0.00009 -0.00084 -2.16308 D8 -1.11723 0.00001 -0.00070 0.00013 -0.00057 -1.11779 D9 3.11096 0.00000 -0.00074 0.00007 -0.00067 3.11029 D10 0.98005 -0.00001 -0.00079 0.00003 -0.00076 0.97929 D11 -3.05623 0.00000 -0.00030 -0.00042 -0.00072 -3.05695 D12 -1.01468 0.00000 -0.00034 -0.00034 -0.00067 -1.01535 D13 1.12054 0.00001 -0.00027 -0.00030 -0.00058 1.11997 D14 -0.94982 -0.00001 -0.00033 -0.00054 -0.00087 -0.95069 D15 1.09173 0.00000 -0.00036 -0.00046 -0.00082 1.09091 D16 -3.05623 0.00000 -0.00030 -0.00042 -0.00072 -3.05695 D17 1.09173 0.00000 -0.00036 -0.00046 -0.00082 1.09091 D18 3.13328 0.00000 -0.00040 -0.00037 -0.00077 3.13252 D19 -1.01468 0.00000 -0.00034 -0.00034 -0.00067 -1.01535 D20 -2.16224 -0.00001 -0.00075 -0.00009 -0.00084 -2.16308 D21 0.98005 -0.00001 -0.00079 0.00003 -0.00076 0.97929 D22 2.02367 0.00001 -0.00066 0.00001 -0.00065 2.02302 D23 -1.11723 0.00001 -0.00070 0.00013 -0.00057 -1.11779 D24 -0.03133 0.00000 -0.00070 -0.00005 -0.00075 -0.03208 D25 3.11096 0.00000 -0.00074 0.00007 -0.00067 3.11029 D26 -3.13907 0.00001 0.00013 0.00016 0.00029 -3.13879 D27 0.00582 -0.00001 -0.00001 -0.00011 -0.00012 0.00570 D28 0.00179 0.00001 0.00017 0.00003 0.00020 0.00199 D29 -3.13650 -0.00001 0.00003 -0.00024 -0.00021 -3.13670 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002402 0.001800 NO RMS Displacement 0.000825 0.001200 YES Predicted change in Energy=-3.557592D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.137776 0.985597 -0.499552 2 1 0 2.681496 1.810137 -0.079504 3 1 0 2.131012 0.916610 -1.571906 4 6 0 1.511653 0.109803 0.256699 5 6 0 0.731301 -1.074436 -0.256688 6 1 0 1.537521 0.214847 1.328078 7 1 0 1.210790 -1.991715 0.075226 8 1 0 0.735443 -1.079073 -1.341617 9 6 0 -0.732087 -1.073903 0.256677 10 1 0 -1.212248 -1.990827 -0.075245 11 1 0 -0.736233 -1.078547 1.341606 12 6 0 -1.511572 0.110912 -0.256698 13 6 0 -2.137053 0.987158 0.499561 14 1 0 -1.537363 0.215986 -1.328077 15 1 0 -2.680170 1.812099 0.079521 16 1 0 -2.130340 0.918155 1.571914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073284 0.000000 3 H 1.074592 1.824469 0.000000 4 C 1.315660 2.091101 2.092448 0.000000 5 C 2.506171 3.486462 2.766452 1.508290 0.000000 6 H 2.072341 2.415557 3.042139 1.076828 2.196298 7 H 3.170814 4.079338 3.466728 2.130687 1.086957 8 H 2.634098 3.705076 2.446098 2.137882 1.084947 9 C 3.612414 4.481435 3.937410 2.536835 1.550822 10 H 4.501311 5.441378 4.676598 3.455788 2.156403 11 H 3.988795 4.695202 4.548659 2.764451 2.169842 12 C 3.760557 4.527757 3.955672 3.066507 2.536835 13 C 4.390033 4.922502 4.744716 3.760557 3.612414 14 H 3.845179 4.679639 3.742633 3.437919 2.821329 15 H 4.922502 5.364024 5.164938 4.527757 4.481435 16 H 4.744716 5.164938 5.295539 3.955672 3.937410 6 7 8 9 10 6 H 0.000000 7 H 2.558380 0.000000 8 H 3.073244 1.751089 0.000000 9 C 2.821329 2.156403 2.169842 0.000000 10 H 3.794146 2.427706 2.495695 1.086957 0.000000 11 H 2.615914 2.495695 3.060313 1.084947 1.751089 12 C 3.437919 3.455788 2.764451 1.508290 2.130687 13 C 3.845179 4.501311 3.988795 2.506171 3.170814 14 H 4.063259 3.794146 2.615914 2.196298 2.558380 15 H 4.679639 5.441378 4.695202 3.486462 4.079338 16 H 3.742633 4.676598 4.548659 2.766452 3.466728 11 12 13 14 15 11 H 0.000000 12 C 2.137882 0.000000 13 C 2.634098 1.315660 0.000000 14 H 3.073244 1.076828 2.072341 0.000000 15 H 3.705076 2.091101 1.073284 2.415557 0.000000 16 H 2.446098 2.092448 1.074592 3.042139 1.824469 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128362 2.191260 -0.985977 2 1 0 -0.378068 2.655231 -1.810717 3 1 0 1.186207 2.367192 -0.916981 4 6 0 -0.510307 1.445840 -0.109956 5 6 0 0.128362 0.764712 1.074571 6 1 0 -1.570442 1.288887 -0.215015 7 1 0 -0.280402 1.181023 1.991672 8 1 0 1.196746 0.953509 1.079211 9 6 0 -0.128362 -0.764712 1.074571 10 1 0 0.280402 -1.181023 1.991672 11 1 0 -1.196746 -0.953509 1.079211 12 6 0 0.510307 -1.445840 -0.109956 13 6 0 -0.128362 -2.191260 -0.985977 14 1 0 1.570442 -1.288887 -0.215015 15 1 0 0.378068 -2.655231 -1.810717 16 1 0 -1.186207 -2.367192 -0.916981 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446588 2.1866098 1.7839107 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7382858747 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part f\CHAIR_TS_minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000090 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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=0.48D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005294 -0.000006969 0.000000131 2 1 -0.000002848 0.000003111 -0.000000023 3 1 -0.000002301 0.000001719 0.000001496 4 6 0.000014616 0.000007105 -0.000002993 5 6 -0.000009253 -0.000004948 0.000002042 6 1 -0.000003531 -0.000002596 -0.000001131 7 1 0.000004069 0.000001319 0.000000554 8 1 0.000001415 0.000001257 0.000002362 9 6 0.000009249 -0.000004955 -0.000002042 10 1 -0.000004068 0.000001322 -0.000000554 11 1 -0.000001414 0.000001258 -0.000002362 12 6 -0.000014611 0.000007116 0.000002993 13 6 -0.000005299 -0.000006965 -0.000000131 14 1 0.000003529 -0.000002599 0.000001131 15 1 0.000002850 0.000003109 0.000000023 16 1 0.000002303 0.000001717 -0.000001496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014616 RMS 0.000004746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010267 RMS 0.000003235 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= -2.77D-08 DEPred=-3.56D-08 R= 7.78D-01 Trust test= 7.78D-01 RLast= 3.40D-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 0.20600 0.21963 Eigenvalues --- 0.22000 0.22801 0.28649 0.31563 0.32099 Eigenvalues --- 0.35190 0.35284 0.35410 0.35716 0.36315 Eigenvalues --- 0.36412 0.36610 0.36812 0.36876 0.37724 Eigenvalues --- 0.62983 0.65003 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.60902304D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84595 0.15557 -0.00230 0.00476 -0.00398 Iteration 1 RMS(Cart)= 0.00009053 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.97D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R2 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R3 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R4 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R5 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R6 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R7 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R8 2.93063 0.00001 0.00002 -0.00002 0.00000 2.93063 R9 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R10 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R11 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R12 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R13 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R14 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R15 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 A1 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A2 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A3 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A4 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A5 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A6 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A7 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A8 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 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 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A12 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A13 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A14 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A15 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A16 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A17 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A18 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A19 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A20 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A21 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A22 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A23 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A24 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 D1 -3.13879 0.00000 -0.00003 -0.00007 -0.00010 -3.13889 D2 0.00199 0.00000 -0.00003 -0.00001 -0.00004 0.00196 D3 0.00570 0.00000 0.00004 -0.00002 0.00002 0.00572 D4 -3.13670 0.00000 0.00004 0.00004 0.00008 -3.13662 D5 2.02302 0.00000 -0.00009 0.00002 -0.00008 2.02294 D6 -0.03208 0.00000 -0.00008 0.00003 -0.00005 -0.03213 D7 -2.16308 0.00000 -0.00007 -0.00001 -0.00007 -2.16316 D8 -1.11779 0.00000 -0.00010 -0.00004 -0.00014 -1.11793 D9 3.11029 0.00000 -0.00008 -0.00003 -0.00011 3.11018 D10 0.97929 0.00000 -0.00007 -0.00007 -0.00014 0.97915 D11 -3.05695 0.00000 -0.00006 0.00006 0.00000 -3.05695 D12 -1.01535 0.00000 -0.00007 0.00008 0.00001 -1.01534 D13 1.11997 0.00000 -0.00008 0.00011 0.00002 1.11999 D14 -0.95069 0.00000 -0.00003 0.00001 -0.00002 -0.95071 D15 1.09091 0.00000 -0.00004 0.00003 -0.00001 1.09090 D16 -3.05695 0.00000 -0.00006 0.00006 0.00000 -3.05695 D17 1.09091 0.00000 -0.00004 0.00003 -0.00001 1.09090 D18 3.13252 0.00000 -0.00006 0.00005 -0.00001 3.13251 D19 -1.01535 0.00000 -0.00007 0.00008 0.00001 -1.01534 D20 -2.16308 0.00000 -0.00007 -0.00001 -0.00007 -2.16316 D21 0.97929 0.00000 -0.00007 -0.00007 -0.00014 0.97915 D22 2.02302 0.00000 -0.00009 0.00002 -0.00008 2.02294 D23 -1.11779 0.00000 -0.00010 -0.00004 -0.00014 -1.11793 D24 -0.03208 0.00000 -0.00008 0.00003 -0.00005 -0.03213 D25 3.11029 0.00000 -0.00008 -0.00003 -0.00011 3.11018 D26 -3.13879 0.00000 -0.00003 -0.00007 -0.00010 -3.13889 D27 0.00570 0.00000 0.00004 -0.00002 0.00002 0.00572 D28 0.00199 0.00000 -0.00003 -0.00001 -0.00004 0.00196 D29 -3.13670 0.00000 0.00004 0.00004 0.00008 -3.13662 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000297 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-2.408686D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0733 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0746 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3157 -DE/DX = 0.0 ! ! R4 R(4,5) 1.5083 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0768 -DE/DX = 0.0 ! ! R6 R(5,7) 1.087 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0849 -DE/DX = 0.0 ! ! R8 R(5,9) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.087 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0849 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5083 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3157 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0733 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2993 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8382 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8623 -DE/DX = 0.0 ! ! A4 A(1,4,5) 124.9751 -DE/DX = 0.0 ! ! A5 A(1,4,6) 119.7048 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.3201 -DE/DX = 0.0 ! ! A7 A(4,5,7) 109.2943 -DE/DX = 0.0 ! ! A8 A(4,5,8) 109.9836 -DE/DX = 0.0 ! ! A9 A(4,5,9) 112.0405 -DE/DX = 0.0 ! ! A10 A(7,5,8) 107.4615 -DE/DX = 0.0 ! ! A11 A(7,5,9) 108.389 -DE/DX = 0.0 ! ! A12 A(8,5,9) 109.5498 -DE/DX = 0.0 ! ! A13 A(5,9,10) 108.389 -DE/DX = 0.0 ! ! A14 A(5,9,11) 109.5498 -DE/DX = 0.0 ! ! A15 A(5,9,12) 112.0405 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.4615 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.2943 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9836 -DE/DX = 0.0 ! ! A19 A(9,12,13) 124.9751 -DE/DX = 0.0 ! ! A20 A(9,12,14) 115.3201 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7048 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8382 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8623 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2993 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.8392 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.1143 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.3267 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.7198 -DE/DX = 0.0 ! ! D5 D(1,4,5,7) 115.9105 -DE/DX = 0.0 ! ! D6 D(1,4,5,8) -1.8382 -DE/DX = 0.0 ! ! D7 D(1,4,5,9) -123.9356 -DE/DX = 0.0 ! ! D8 D(6,4,5,7) -64.0448 -DE/DX = 0.0 ! ! D9 D(6,4,5,8) 178.2065 -DE/DX = 0.0 ! ! D10 D(6,4,5,9) 56.1091 -DE/DX = 0.0 ! ! D11 D(4,5,9,10) -175.1506 -DE/DX = 0.0 ! ! D12 D(4,5,9,11) -58.1754 -DE/DX = 0.0 ! ! D13 D(4,5,9,12) 64.1694 -DE/DX = 0.0 ! ! D14 D(7,5,9,10) -54.4705 -DE/DX = 0.0 ! ! D15 D(7,5,9,11) 62.5047 -DE/DX = 0.0 ! ! D16 D(7,5,9,12) -175.1506 -DE/DX = 0.0 ! ! D17 D(8,5,9,10) 62.5047 -DE/DX = 0.0 ! ! D18 D(8,5,9,11) 179.4799 -DE/DX = 0.0 ! ! D19 D(8,5,9,12) -58.1754 -DE/DX = 0.0 ! ! D20 D(5,9,12,13) -123.9356 -DE/DX = 0.0 ! ! D21 D(5,9,12,14) 56.1091 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 115.9105 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -64.0448 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -1.8382 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 178.2065 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) -179.8392 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) 0.3267 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.1143 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.7198 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.137776 0.985597 -0.499552 2 1 0 2.681496 1.810137 -0.079504 3 1 0 2.131012 0.916610 -1.571906 4 6 0 1.511653 0.109803 0.256699 5 6 0 0.731301 -1.074436 -0.256688 6 1 0 1.537521 0.214847 1.328078 7 1 0 1.210790 -1.991715 0.075226 8 1 0 0.735443 -1.079073 -1.341617 9 6 0 -0.732087 -1.073903 0.256677 10 1 0 -1.212248 -1.990827 -0.075245 11 1 0 -0.736233 -1.078547 1.341606 12 6 0 -1.511572 0.110912 -0.256698 13 6 0 -2.137053 0.987158 0.499561 14 1 0 -1.537363 0.215986 -1.328077 15 1 0 -2.680170 1.812099 0.079521 16 1 0 -2.130340 0.918155 1.571914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073284 0.000000 3 H 1.074592 1.824469 0.000000 4 C 1.315660 2.091101 2.092448 0.000000 5 C 2.506171 3.486462 2.766452 1.508290 0.000000 6 H 2.072341 2.415557 3.042139 1.076828 2.196298 7 H 3.170814 4.079338 3.466728 2.130687 1.086957 8 H 2.634098 3.705076 2.446098 2.137882 1.084947 9 C 3.612414 4.481435 3.937410 2.536835 1.550822 10 H 4.501311 5.441378 4.676598 3.455788 2.156403 11 H 3.988795 4.695202 4.548659 2.764451 2.169842 12 C 3.760557 4.527757 3.955672 3.066507 2.536835 13 C 4.390033 4.922502 4.744716 3.760557 3.612414 14 H 3.845179 4.679639 3.742633 3.437919 2.821329 15 H 4.922502 5.364024 5.164938 4.527757 4.481435 16 H 4.744716 5.164938 5.295539 3.955672 3.937410 6 7 8 9 10 6 H 0.000000 7 H 2.558380 0.000000 8 H 3.073244 1.751089 0.000000 9 C 2.821329 2.156403 2.169842 0.000000 10 H 3.794146 2.427706 2.495695 1.086957 0.000000 11 H 2.615914 2.495695 3.060313 1.084947 1.751089 12 C 3.437919 3.455788 2.764451 1.508290 2.130687 13 C 3.845179 4.501311 3.988795 2.506171 3.170814 14 H 4.063259 3.794146 2.615914 2.196298 2.558380 15 H 4.679639 5.441378 4.695202 3.486462 4.079338 16 H 3.742633 4.676598 4.548659 2.766452 3.466728 11 12 13 14 15 11 H 0.000000 12 C 2.137882 0.000000 13 C 2.634098 1.315660 0.000000 14 H 3.073244 1.076828 2.072341 0.000000 15 H 3.705076 2.091101 1.073284 2.415557 0.000000 16 H 2.446098 2.092448 1.074592 3.042139 1.824469 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.128362 2.191260 -0.985977 2 1 0 -0.378068 2.655231 -1.810717 3 1 0 1.186207 2.367192 -0.916981 4 6 0 -0.510307 1.445840 -0.109956 5 6 0 0.128362 0.764712 1.074571 6 1 0 -1.570442 1.288887 -0.215015 7 1 0 -0.280402 1.181023 1.991672 8 1 0 1.196746 0.953509 1.079211 9 6 0 -0.128362 -0.764712 1.074571 10 1 0 0.280402 -1.181023 1.991672 11 1 0 -1.196746 -0.953509 1.079211 12 6 0 0.510307 -1.445840 -0.109956 13 6 0 -0.128362 -2.191260 -0.985977 14 1 0 1.570442 -1.288887 -0.215015 15 1 0 0.378068 -2.655231 -1.810717 16 1 0 -1.186207 -2.367192 -0.916981 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446588 2.1866098 1.7839107 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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 5.187656 0.396374 0.399978 0.549010 -0.078349 -0.040205 2 H 0.396374 0.467188 -0.021818 -0.051146 0.002631 -0.002165 3 H 0.399978 -0.021818 0.472004 -0.055068 -0.001964 0.002328 4 C 0.549010 -0.051146 -0.055068 5.266748 0.267077 0.398152 5 C -0.078349 0.002631 -0.001964 0.267077 5.458653 -0.041260 6 H -0.040205 -0.002165 0.002328 0.398152 -0.041260 0.461019 7 H 0.000533 -0.000064 0.000080 -0.048813 0.387702 -0.000154 8 H 0.001954 0.000056 0.002358 -0.050528 0.391223 0.002267 9 C 0.000848 -0.000071 0.000001 -0.090307 0.248416 -0.000404 10 H -0.000049 0.000001 0.000000 0.003923 -0.045026 -0.000024 11 H 0.000080 0.000001 0.000004 -0.001258 -0.041200 0.001946 12 C 0.000696 0.000006 0.000027 0.001762 -0.090307 0.000186 13 C -0.000064 0.000004 0.000000 0.000696 0.000848 0.000060 14 H 0.000060 0.000001 0.000028 0.000186 -0.000404 0.000019 15 H 0.000004 0.000000 0.000000 0.000006 -0.000071 0.000001 16 H 0.000000 0.000000 0.000000 0.000027 0.000001 0.000028 7 8 9 10 11 12 1 C 0.000533 0.001954 0.000848 -0.000049 0.000080 0.000696 2 H -0.000064 0.000056 -0.000071 0.000001 0.000001 0.000006 3 H 0.000080 0.002358 0.000001 0.000000 0.000004 0.000027 4 C -0.048813 -0.050528 -0.090307 0.003923 -0.001258 0.001762 5 C 0.387702 0.391223 0.248416 -0.045026 -0.041200 -0.090307 6 H -0.000154 0.002267 -0.000404 -0.000024 0.001946 0.000186 7 H 0.503809 -0.023223 -0.045026 -0.001409 -0.001294 0.003923 8 H -0.023223 0.501007 -0.041200 -0.001294 0.002908 -0.001258 9 C -0.045026 -0.041200 5.458653 0.387702 0.391223 0.267077 10 H -0.001409 -0.001294 0.387702 0.503809 -0.023223 -0.048813 11 H -0.001294 0.002908 0.391223 -0.023223 0.501007 -0.050528 12 C 0.003923 -0.001258 0.267077 -0.048813 -0.050528 5.266748 13 C -0.000049 0.000080 -0.078349 0.000533 0.001954 0.549010 14 H -0.000024 0.001946 -0.041260 -0.000154 0.002267 0.398152 15 H 0.000001 0.000001 0.002631 -0.000064 0.000056 -0.051146 16 H 0.000000 0.000004 -0.001964 0.000080 0.002358 -0.055068 13 14 15 16 1 C -0.000064 0.000060 0.000004 0.000000 2 H 0.000004 0.000001 0.000000 0.000000 3 H 0.000000 0.000028 0.000000 0.000000 4 C 0.000696 0.000186 0.000006 0.000027 5 C 0.000848 -0.000404 -0.000071 0.000001 6 H 0.000060 0.000019 0.000001 0.000028 7 H -0.000049 -0.000024 0.000001 0.000000 8 H 0.000080 0.001946 0.000001 0.000004 9 C -0.078349 -0.041260 0.002631 -0.001964 10 H 0.000533 -0.000154 -0.000064 0.000080 11 H 0.001954 0.002267 0.000056 0.002358 12 C 0.549010 0.398152 -0.051146 -0.055068 13 C 5.187656 -0.040205 0.396374 0.399978 14 H -0.040205 0.461019 -0.002165 0.002328 15 H 0.396374 -0.002165 0.467188 -0.021818 16 H 0.399978 0.002328 -0.021818 0.472004 Mulliken charges: 1 1 C -0.418525 2 H 0.209003 3 H 0.202042 4 C -0.190465 5 C -0.457970 6 H 0.218208 7 H 0.224008 8 H 0.213698 9 C -0.457970 10 H 0.224008 11 H 0.213698 12 C -0.190465 13 C -0.418525 14 H 0.218208 15 H 0.209003 16 H 0.202042 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007480 4 C 0.027743 5 C -0.020263 9 C -0.020263 12 C 0.027743 13 C -0.007480 Electronic spatial extent (au): = 735.8181 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3806 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4079 YY= -41.6939 ZZ= -38.3910 XY= 0.7724 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4230 YY= -2.8630 ZZ= 0.4399 XY= 0.7724 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2403 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8912 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1939 XYZ= 0.5207 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7679 YYYY= -710.6062 ZZZZ= -250.2973 XXXY= 11.0234 XXXZ= 0.0000 YYYX= 18.4561 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.3870 XXZZ= -59.5114 YYZZ= -136.8242 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.6524 N-N= 2.187382858747D+02 E-N=-9.757276517684D+02 KE= 2.312793206071D+02 Symmetry A KE= 1.166988400135D+02 Symmetry B KE= 1.145804805936D+02 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RHF|3-21G|C6H10|SL4911|28-Nov-2013 |0||# opt rhf/3-21g geom=connectivity||Chair_TS_minimum||0,1|C,2.13777 57106,0.9855973982,-0.4995520052|H,2.6814961771,1.8101367701,-0.079503 9416|H,2.1310119863,0.9166097772,-1.5719059768|C,1.5116529708,0.109802 6109,0.2566987705|C,0.7313006412,-1.074436496,-0.2566877593|H,1.537520 5535,0.2148471318,1.3280784533|H,1.2107901338,-1.9917150125,0.07522558 54|H,0.7354431609,-1.0790732863,-1.341616641|C,-0.7320871971,-1.073903 155,0.2566769585|H,-1.2122482361,-1.9908271635,-0.0752451078|H,-0.7362 331148,-1.0785472283,1.341605796|C,-1.5115721581,0.1109119286,-0.25669 83065|C,-2.1370534331,0.9871577669,0.4995608002|H,-1.5373628115,0.2159 855517,-1.3280769902|H,-2.6801699844,1.8120990509,0.0795205798|H,-2.13 03402304,0.9181550136,1.5719141155||Version=EM64W-G09RevD.01|State=1-A |HF=-231.691667|RMSD=4.753e-009|RMSF=4.746e-006|Dipole=-0.0000548,-0.1 497263,-0.0000007|Quadrupole=-2.2073203,0.327081,1.8802393,0.0009273,0 .1183447,-0.0000507|PG=C02 [X(C6H10)]||@ "TIGER, TIGER BURNING BRIGHT IN THE FOREST OF THE NIGHT. WHAT IMMORTAL HAND OR EYE CAN FRAME THY FEARFUL SYMMETRYE?" - WILLIAM BLAKE Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 28 15:47:49 2013.