Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2828. 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 13-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\DIES ALDER\Product\ptfc ycloopt2.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d) geom=connectivity int=ultrafine --------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 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; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0.6563 1.33227 C 0. -0.6563 1.33227 H 0. 1.18394 2.26972 H 0. -1.18394 2.26972 C 0. -1.52817 0.10623 H 0.86726 -2.18061 0.15596 H -0.86726 -2.18061 0.15596 C 0. -0.78383 -1.26147 H -0.86525 -1.11427 -1.82191 H 0.86525 -1.11427 -1.82191 C 0. 0.78383 -1.26147 H -0.86525 1.11427 -1.82191 H 0.86525 1.11427 -1.82191 C 0. 1.52817 0.10623 H -0.86726 2.18061 0.15596 H 0.86726 2.18061 0.15596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3126 estimate D2E/DX2 ! ! R2 R(1,3) 1.0757 estimate D2E/DX2 ! ! R3 R(1,14) 1.5044 estimate D2E/DX2 ! ! R4 R(2,4) 1.0757 estimate D2E/DX2 ! ! R5 R(2,5) 1.5044 estimate D2E/DX2 ! ! R6 R(5,6) 1.0864 estimate D2E/DX2 ! ! R7 R(5,7) 1.0864 estimate D2E/DX2 ! ! R8 R(5,8) 1.5571 estimate D2E/DX2 ! ! R9 R(8,9) 1.0826 estimate D2E/DX2 ! ! R10 R(8,10) 1.0826 estimate D2E/DX2 ! ! R11 R(8,11) 1.5677 estimate D2E/DX2 ! ! R12 R(11,12) 1.0826 estimate D2E/DX2 ! ! R13 R(11,13) 1.0826 estimate D2E/DX2 ! ! R14 R(11,14) 1.5571 estimate D2E/DX2 ! ! R15 R(14,15) 1.0864 estimate D2E/DX2 ! ! R16 R(14,16) 1.0864 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.3727 estimate D2E/DX2 ! ! A2 A(2,1,14) 125.4177 estimate D2E/DX2 ! ! A3 A(3,1,14) 115.2096 estimate D2E/DX2 ! ! A4 A(1,2,4) 119.3727 estimate D2E/DX2 ! ! A5 A(1,2,5) 125.4177 estimate D2E/DX2 ! ! A6 A(4,2,5) 115.2096 estimate D2E/DX2 ! ! A7 A(2,5,6) 108.1035 estimate D2E/DX2 ! ! A8 A(2,5,7) 108.1035 estimate D2E/DX2 ! ! A9 A(2,5,8) 116.0259 estimate D2E/DX2 ! ! A10 A(6,5,7) 105.932 estimate D2E/DX2 ! ! A11 A(6,5,8) 109.1038 estimate D2E/DX2 ! ! A12 A(7,5,8) 109.1038 estimate D2E/DX2 ! ! A13 A(5,8,9) 107.9875 estimate D2E/DX2 ! ! A14 A(5,8,10) 107.9875 estimate D2E/DX2 ! ! A15 A(5,8,11) 118.5564 estimate D2E/DX2 ! ! A16 A(9,8,10) 106.1187 estimate D2E/DX2 ! ! A17 A(9,8,11) 107.7726 estimate D2E/DX2 ! ! A18 A(10,8,11) 107.7726 estimate D2E/DX2 ! ! A19 A(8,11,12) 107.7726 estimate D2E/DX2 ! ! A20 A(8,11,13) 107.7726 estimate D2E/DX2 ! ! A21 A(8,11,14) 118.5564 estimate D2E/DX2 ! ! A22 A(12,11,13) 106.1187 estimate D2E/DX2 ! ! A23 A(12,11,14) 107.9875 estimate D2E/DX2 ! ! A24 A(13,11,14) 107.9875 estimate D2E/DX2 ! ! A25 A(1,14,11) 116.0259 estimate D2E/DX2 ! ! A26 A(1,14,15) 108.1035 estimate D2E/DX2 ! ! A27 A(1,14,16) 108.1035 estimate D2E/DX2 ! ! A28 A(11,14,15) 109.1038 estimate D2E/DX2 ! ! A29 A(11,14,16) 109.1038 estimate D2E/DX2 ! ! A30 A(15,14,16) 105.932 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 180.0 estimate D2E/DX2 ! ! D3 D(14,1,2,4) 180.0 estimate D2E/DX2 ! ! D4 D(14,1,2,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,14,11) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,14,15) 122.8753 estimate D2E/DX2 ! ! D7 D(2,1,14,16) -122.8753 estimate D2E/DX2 ! ! D8 D(3,1,14,11) 180.0 estimate D2E/DX2 ! ! D9 D(3,1,14,15) -57.1247 estimate D2E/DX2 ! ! D10 D(3,1,14,16) 57.1247 estimate D2E/DX2 ! ! D11 D(1,2,5,6) 122.8753 estimate D2E/DX2 ! ! D12 D(1,2,5,7) -122.8753 estimate D2E/DX2 ! ! D13 D(1,2,5,8) 0.0 estimate D2E/DX2 ! ! D14 D(4,2,5,6) -57.1247 estimate D2E/DX2 ! ! D15 D(4,2,5,7) 57.1247 estimate D2E/DX2 ! ! D16 D(4,2,5,8) 180.0 estimate D2E/DX2 ! ! D17 D(2,5,8,9) -122.8249 estimate D2E/DX2 ! ! D18 D(2,5,8,10) 122.8249 estimate D2E/DX2 ! ! D19 D(2,5,8,11) 0.0 estimate D2E/DX2 ! ! D20 D(6,5,8,9) 114.826 estimate D2E/DX2 ! ! D21 D(6,5,8,10) 0.4759 estimate D2E/DX2 ! ! D22 D(6,5,8,11) -122.349 estimate D2E/DX2 ! ! D23 D(7,5,8,9) -0.4759 estimate D2E/DX2 ! ! D24 D(7,5,8,10) -114.826 estimate D2E/DX2 ! ! D25 D(7,5,8,11) 122.349 estimate D2E/DX2 ! ! D26 D(5,8,11,12) -122.9322 estimate D2E/DX2 ! ! D27 D(5,8,11,13) 122.9322 estimate D2E/DX2 ! ! D28 D(5,8,11,14) 0.0 estimate D2E/DX2 ! ! D29 D(9,8,11,12) 0.0 estimate D2E/DX2 ! ! D30 D(9,8,11,13) -114.1356 estimate D2E/DX2 ! ! D31 D(9,8,11,14) 122.9322 estimate D2E/DX2 ! ! D32 D(10,8,11,12) 114.1356 estimate D2E/DX2 ! ! D33 D(10,8,11,13) 0.0 estimate D2E/DX2 ! ! D34 D(10,8,11,14) -122.9322 estimate D2E/DX2 ! ! D35 D(8,11,14,1) 0.0 estimate D2E/DX2 ! ! D36 D(8,11,14,15) -122.349 estimate D2E/DX2 ! ! D37 D(8,11,14,16) 122.349 estimate D2E/DX2 ! ! D38 D(12,11,14,1) 122.8249 estimate D2E/DX2 ! ! D39 D(12,11,14,15) 0.4759 estimate D2E/DX2 ! ! D40 D(12,11,14,16) -114.826 estimate D2E/DX2 ! ! D41 D(13,11,14,1) -122.8249 estimate D2E/DX2 ! ! D42 D(13,11,14,15) 114.826 estimate D2E/DX2 ! ! D43 D(13,11,14,16) -0.4759 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.656300 1.332266 2 6 0 0.000000 -0.656300 1.332266 3 1 0 0.000000 1.183939 2.269720 4 1 0 0.000000 -1.183939 2.269720 5 6 0 0.000000 -1.528168 0.106231 6 1 0 0.867263 -2.180612 0.155960 7 1 0 -0.867263 -2.180612 0.155960 8 6 0 0.000000 -0.783825 -1.261466 9 1 0 -0.865248 -1.114266 -1.821910 10 1 0 0.865248 -1.114266 -1.821910 11 6 0 0.000000 0.783825 -1.261466 12 1 0 -0.865248 1.114266 -1.821910 13 1 0 0.865248 1.114266 -1.821910 14 6 0 0.000000 1.528168 0.106231 15 1 0 -0.867263 2.180612 0.155960 16 1 0 0.867263 2.180612 0.155960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.312600 0.000000 3 H 1.075743 2.065260 0.000000 4 H 2.065260 1.075743 2.367878 0.000000 5 C 2.505007 1.504432 3.469324 2.190703 0.000000 6 H 3.191224 2.111722 4.066980 2.492686 1.086417 7 H 3.191224 2.111722 4.066980 2.492686 1.086417 8 C 2.966716 2.596865 4.042446 3.553782 1.557126 9 H 3.719191 3.302607 4.771985 4.182696 2.153531 10 H 3.719191 3.302607 4.771985 4.182696 2.153531 11 C 2.596865 2.966716 3.553782 4.042446 2.686244 12 H 3.302607 3.719191 4.182696 4.771985 3.383613 13 H 3.302607 3.719191 4.182696 4.771985 3.383613 14 C 1.504432 2.505007 2.190703 3.469324 3.056336 15 H 2.111722 3.191224 2.492686 4.066980 3.809156 16 H 2.111722 3.191224 2.492686 4.066980 3.809156 6 7 8 9 10 6 H 0.000000 7 H 1.734526 0.000000 8 C 2.170773 2.170773 0.000000 9 H 2.837368 2.247013 1.082563 0.000000 10 H 2.247013 2.837368 1.082563 1.730496 0.000000 11 C 3.398401 3.398401 1.567650 2.159977 2.159977 12 H 4.215422 3.842941 2.159977 2.228532 2.821519 13 H 3.842941 4.215422 2.159977 2.821519 2.228532 14 C 3.809156 3.809156 2.686244 3.383613 3.383613 15 H 4.693491 4.361224 3.398401 3.842941 4.215422 16 H 4.361224 4.693491 3.398401 4.215422 3.842941 11 12 13 14 15 11 C 0.000000 12 H 1.082563 0.000000 13 H 1.082563 1.730496 0.000000 14 C 1.557126 2.153531 2.153531 0.000000 15 H 2.170773 2.247013 2.837368 1.086417 0.000000 16 H 2.170773 2.837368 2.247013 1.086417 1.734526 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C6H2),X(H8)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.656300 1.332266 2 6 0 0.000000 -0.656300 1.332266 3 1 0 0.000000 1.183939 2.269720 4 1 0 0.000000 -1.183939 2.269720 5 6 0 0.000000 -1.528168 0.106231 6 1 0 0.867263 -2.180612 0.155960 7 1 0 -0.867263 -2.180612 0.155960 8 6 0 0.000000 -0.783825 -1.261466 9 1 0 -0.865248 -1.114266 -1.821910 10 1 0 0.865248 -1.114266 -1.821910 11 6 0 0.000000 0.783825 -1.261466 12 1 0 -0.865248 1.114266 -1.821910 13 1 0 0.865248 1.114266 -1.821910 14 6 0 0.000000 1.528168 0.106231 15 1 0 -0.867263 2.180612 0.155960 16 1 0 0.867263 2.180612 0.155960 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5562625 4.4261734 2.3726829 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A1 symmetry. There are 16 symmetry adapted cartesian basis functions of A2 symmetry. There are 16 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 39 symmetry adapted basis functions of A1 symmetry. There are 16 symmetry adapted basis functions of A2 symmetry. There are 16 symmetry adapted basis functions of B1 symmetry. There are 39 symmetry adapted basis functions of B2 symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.6176939657 Hartrees. NAtoms= 16 NActive= 16 NUniq= 6 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.64D-03 NBF= 39 16 16 39 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 39 16 16 39 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) Virtual (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (B2) (A2) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (B2) (B2) (B1) (A1) (A1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (A2) (A1) (B2) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=23527210. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.631193817 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0094 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) Virtual (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (B2) (A2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (A2) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (B2) (B1) (B2) (B1) (A1) (A1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (A1) (B2) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.17618 -10.17617 -10.17468 -10.17452 -10.16757 Alpha occ. eigenvalues -- -10.16655 -0.81406 -0.73546 -0.73435 -0.61916 Alpha occ. eigenvalues -- -0.59548 -0.48077 -0.47919 -0.46747 -0.42152 Alpha occ. eigenvalues -- -0.40419 -0.37686 -0.37466 -0.36252 -0.31324 Alpha occ. eigenvalues -- -0.31074 -0.29859 -0.23284 Alpha virt. eigenvalues -- 0.04877 0.08412 0.10854 0.13005 0.13810 Alpha virt. eigenvalues -- 0.16260 0.16683 0.16827 0.21503 0.21832 Alpha virt. eigenvalues -- 0.21926 0.24288 0.25471 0.27647 0.28604 Alpha virt. eigenvalues -- 0.41364 0.50268 0.50325 0.50830 0.53398 Alpha virt. eigenvalues -- 0.59283 0.61919 0.63215 0.65981 0.66037 Alpha virt. eigenvalues -- 0.66098 0.68243 0.68720 0.69523 0.75395 Alpha virt. eigenvalues -- 0.76540 0.78261 0.80956 0.85661 0.88027 Alpha virt. eigenvalues -- 0.89821 0.89847 0.89931 0.92326 0.93171 Alpha virt. eigenvalues -- 0.93517 0.94605 0.97885 0.98976 1.11764 Alpha virt. eigenvalues -- 1.13344 1.14257 1.25468 1.27827 1.43860 Alpha virt. eigenvalues -- 1.51141 1.51427 1.56763 1.69177 1.70778 Alpha virt. eigenvalues -- 1.76443 1.83774 1.84393 1.89724 1.92792 Alpha virt. eigenvalues -- 1.95952 2.03539 2.05893 2.10557 2.12745 Alpha virt. eigenvalues -- 2.15252 2.16137 2.20217 2.26953 2.31542 Alpha virt. eigenvalues -- 2.31832 2.37070 2.53072 2.54269 2.54556 Alpha virt. eigenvalues -- 2.58251 2.61521 2.62109 2.66878 2.94798 Alpha virt. eigenvalues -- 3.09600 4.07760 4.21271 4.23639 4.41372 Alpha virt. eigenvalues -- 4.44717 4.69956 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.814431 0.735133 0.362841 -0.041928 -0.031704 -0.000788 2 C 0.735133 4.814431 -0.041928 0.362841 0.380717 -0.035483 3 H 0.362841 -0.041928 0.627594 -0.012270 0.007487 -0.000188 4 H -0.041928 0.362841 -0.012270 0.627594 -0.060119 -0.000845 5 C -0.031704 0.380717 0.007487 -0.060119 5.034034 0.371256 6 H -0.000788 -0.035483 -0.000188 -0.000845 0.371256 0.601850 7 H -0.000788 -0.035483 -0.000188 -0.000845 0.371256 -0.042581 8 C -0.012439 -0.035669 -0.000043 0.004821 0.358657 -0.034667 9 H 0.000653 0.001435 0.000006 -0.000139 -0.033895 0.004160 10 H 0.000653 0.001435 0.000006 -0.000139 -0.033895 -0.010886 11 C -0.035669 -0.012439 0.004821 -0.000043 -0.032475 0.002185 12 H 0.001435 0.000653 -0.000139 0.000006 0.002350 -0.000120 13 H 0.001435 0.000653 -0.000139 0.000006 0.002350 -0.000033 14 C 0.380717 -0.031704 -0.060119 0.007487 -0.030532 0.000704 15 H -0.035483 -0.000788 -0.000845 -0.000188 0.000704 -0.000026 16 H -0.035483 -0.000788 -0.000845 -0.000188 0.000704 0.000072 7 8 9 10 11 12 1 C -0.000788 -0.012439 0.000653 0.000653 -0.035669 0.001435 2 C -0.035483 -0.035669 0.001435 0.001435 -0.012439 0.000653 3 H -0.000188 -0.000043 0.000006 0.000006 0.004821 -0.000139 4 H -0.000845 0.004821 -0.000139 -0.000139 -0.000043 0.000006 5 C 0.371256 0.358657 -0.033895 -0.033895 -0.032475 0.002350 6 H -0.042581 -0.034667 0.004160 -0.010886 0.002185 -0.000120 7 H 0.601850 -0.034667 -0.010886 0.004160 0.002185 -0.000033 8 C -0.034667 4.993484 0.381170 0.381170 0.372483 -0.035960 9 H -0.010886 0.381170 0.599500 -0.040137 -0.035960 -0.012585 10 H 0.004160 0.381170 -0.040137 0.599500 -0.035960 0.004752 11 C 0.002185 0.372483 -0.035960 -0.035960 4.993484 0.381170 12 H -0.000033 -0.035960 -0.012585 0.004752 0.381170 0.599500 13 H -0.000120 -0.035960 0.004752 -0.012585 0.381170 -0.040137 14 C 0.000704 -0.032475 0.002350 0.002350 0.358657 -0.033895 15 H 0.000072 0.002185 -0.000033 -0.000120 -0.034667 -0.010886 16 H -0.000026 0.002185 -0.000120 -0.000033 -0.034667 0.004160 13 14 15 16 1 C 0.001435 0.380717 -0.035483 -0.035483 2 C 0.000653 -0.031704 -0.000788 -0.000788 3 H -0.000139 -0.060119 -0.000845 -0.000845 4 H 0.000006 0.007487 -0.000188 -0.000188 5 C 0.002350 -0.030532 0.000704 0.000704 6 H -0.000033 0.000704 -0.000026 0.000072 7 H -0.000120 0.000704 0.000072 -0.000026 8 C -0.035960 -0.032475 0.002185 0.002185 9 H 0.004752 0.002350 -0.000033 -0.000120 10 H -0.012585 0.002350 -0.000120 -0.000033 11 C 0.381170 0.358657 -0.034667 -0.034667 12 H -0.040137 -0.033895 -0.010886 0.004160 13 H 0.599500 -0.033895 0.004160 -0.010886 14 C -0.033895 5.034034 0.371256 0.371256 15 H 0.004160 0.371256 0.601850 -0.042581 16 H -0.010886 0.371256 -0.042581 0.601850 Mulliken charges: 1 1 C -0.103015 2 C -0.103015 3 H 0.113949 4 H 0.113949 5 C -0.306897 6 H 0.145388 7 H 0.145388 8 C -0.274274 9 H 0.139730 10 H 0.139730 11 C -0.274274 12 H 0.139730 13 H 0.139730 14 C -0.306897 15 H 0.145388 16 H 0.145388 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010934 2 C 0.010934 5 C -0.016120 8 C 0.005186 11 C 0.005186 14 C -0.016120 Electronic spatial extent (au): = 574.8938 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3299 Tot= 0.3299 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3224 YY= -36.5310 ZZ= -37.6394 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8248 YY= 0.9666 ZZ= -0.1418 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.3495 XYY= 0.0000 XXY= 0.0000 XXZ= -3.2420 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.6764 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -65.4577 YYYY= -367.9584 ZZZZ= -346.7543 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.9590 XXZZ= -70.9715 YYZZ= -117.7961 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.336176939657D+02 E-N=-1.009686551414D+03 KE= 2.324523642670D+02 Symmetry A1 KE= 1.135845287528D+02 Symmetry A2 KE= 4.162327206691D+00 Symmetry B1 KE= 5.999611384823D+00 Symmetry B2 KE= 1.087058969227D+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 0.000000000 0.020601376 -0.008874665 2 6 0.000000000 -0.020601376 -0.008874665 3 1 0.000000000 0.004911623 0.009045832 4 1 0.000000000 -0.004911623 0.009045832 5 6 0.000000000 0.013650766 -0.002707593 6 1 0.005567077 -0.006347196 0.000795897 7 1 -0.005567077 -0.006347196 0.000795897 8 6 0.000000000 0.007261716 0.010687416 9 1 -0.005766383 -0.003114666 -0.004871392 10 1 0.005766383 -0.003114666 -0.004871392 11 6 0.000000000 -0.007261716 0.010687416 12 1 -0.005766383 0.003114666 -0.004871392 13 1 0.005766383 0.003114666 -0.004871392 14 6 0.000000000 -0.013650766 -0.002707593 15 1 -0.005567077 0.006347196 0.000795897 16 1 0.005567077 0.006347196 0.000795897 ------------------------------------------------------------------- Cartesian Forces: Max 0.020601376 RMS 0.007208058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023620827 RMS 0.003898369 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00244 0.00415 0.01284 0.01404 0.01929 Eigenvalues --- 0.02504 0.02748 0.03167 0.03691 0.04668 Eigenvalues --- 0.04915 0.05461 0.05572 0.08734 0.09256 Eigenvalues --- 0.09256 0.09950 0.09954 0.10680 0.12382 Eigenvalues --- 0.12930 0.16000 0.16000 0.21994 0.21998 Eigenvalues --- 0.22016 0.25925 0.26589 0.26952 0.31294 Eigenvalues --- 0.31573 0.35230 0.35230 0.35230 0.35230 Eigenvalues --- 0.35686 0.35686 0.35686 0.35686 0.36514 Eigenvalues --- 0.36514 0.61706 RFO step: Lambda=-3.24050988D-03 EMin= 2.44060531D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01144406 RMS(Int)= 0.00006903 Iteration 2 RMS(Cart)= 0.00005175 RMS(Int)= 0.00000879 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000879 ClnCor: largest displacement from symmetrization is 4.59D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48045 0.02362 0.00000 0.03833 0.03832 2.51878 R2 2.03286 0.01029 0.00000 0.02794 0.02794 2.06080 R3 2.84296 -0.00096 0.00000 -0.00124 -0.00124 2.84172 R4 2.03286 0.01029 0.00000 0.02794 0.02794 2.06080 R5 2.84296 -0.00096 0.00000 -0.00124 -0.00124 2.84172 R6 2.05303 0.00829 0.00000 0.02332 0.02332 2.07635 R7 2.05303 0.00829 0.00000 0.02332 0.02332 2.07635 R8 2.94254 -0.00038 0.00000 -0.00308 -0.00307 2.93947 R9 2.04575 0.00808 0.00000 0.02244 0.02244 2.06819 R10 2.04575 0.00808 0.00000 0.02244 0.02244 2.06819 R11 2.96243 -0.00010 0.00000 -0.00399 -0.00398 2.95844 R12 2.04575 0.00808 0.00000 0.02244 0.02244 2.06819 R13 2.04575 0.00808 0.00000 0.02244 0.02244 2.06819 R14 2.94254 -0.00038 0.00000 -0.00308 -0.00307 2.93947 R15 2.05303 0.00829 0.00000 0.02332 0.02332 2.07635 R16 2.05303 0.00829 0.00000 0.02332 0.02332 2.07635 A1 2.08345 0.00103 0.00000 0.00180 0.00180 2.08524 A2 2.18895 -0.00239 0.00000 -0.00555 -0.00554 2.18341 A3 2.01079 0.00135 0.00000 0.00375 0.00375 2.01454 A4 2.08345 0.00103 0.00000 0.00180 0.00180 2.08524 A5 2.18895 -0.00239 0.00000 -0.00555 -0.00554 2.18341 A6 2.01079 0.00135 0.00000 0.00375 0.00375 2.01454 A7 1.88676 -0.00009 0.00000 0.00116 0.00113 1.88789 A8 1.88676 -0.00009 0.00000 0.00116 0.00113 1.88789 A9 2.02503 0.00008 0.00000 0.00205 0.00204 2.02707 A10 1.84886 -0.00108 0.00000 -0.01718 -0.01717 1.83169 A11 1.90422 0.00052 0.00000 0.00537 0.00536 1.90958 A12 1.90422 0.00052 0.00000 0.00537 0.00536 1.90958 A13 1.88474 -0.00069 0.00000 0.00020 0.00017 1.88491 A14 1.88474 -0.00069 0.00000 0.00020 0.00017 1.88491 A15 2.06920 0.00230 0.00000 0.00350 0.00350 2.07270 A16 1.85212 -0.00029 0.00000 -0.01190 -0.01189 1.84023 A17 1.88099 -0.00043 0.00000 0.00301 0.00300 1.88399 A18 1.88099 -0.00043 0.00000 0.00301 0.00300 1.88399 A19 1.88099 -0.00043 0.00000 0.00301 0.00300 1.88399 A20 1.88099 -0.00043 0.00000 0.00301 0.00300 1.88399 A21 2.06920 0.00230 0.00000 0.00350 0.00350 2.07270 A22 1.85212 -0.00029 0.00000 -0.01190 -0.01189 1.84023 A23 1.88474 -0.00069 0.00000 0.00020 0.00017 1.88491 A24 1.88474 -0.00069 0.00000 0.00020 0.00017 1.88491 A25 2.02503 0.00008 0.00000 0.00205 0.00204 2.02707 A26 1.88676 -0.00009 0.00000 0.00116 0.00113 1.88789 A27 1.88676 -0.00009 0.00000 0.00116 0.00113 1.88789 A28 1.90422 0.00052 0.00000 0.00537 0.00536 1.90958 A29 1.90422 0.00052 0.00000 0.00537 0.00536 1.90958 A30 1.84886 -0.00108 0.00000 -0.01718 -0.01717 1.83169 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.14458 0.00068 0.00000 0.00944 0.00944 2.15402 D7 -2.14458 -0.00068 0.00000 -0.00944 -0.00944 -2.15402 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -0.99701 0.00068 0.00000 0.00944 0.00944 -0.98757 D10 0.99701 -0.00068 0.00000 -0.00944 -0.00944 0.98757 D11 2.14458 0.00068 0.00000 0.00944 0.00944 2.15402 D12 -2.14458 -0.00068 0.00000 -0.00944 -0.00944 -2.15402 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -0.99701 0.00068 0.00000 0.00944 0.00944 -0.98757 D15 0.99701 -0.00068 0.00000 -0.00944 -0.00944 0.98757 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -2.14370 -0.00052 0.00000 -0.00683 -0.00683 -2.15053 D18 2.14370 0.00052 0.00000 0.00683 0.00683 2.15053 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 2.00409 -0.00088 0.00000 -0.01413 -0.01414 1.98996 D21 0.00831 0.00016 0.00000 -0.00046 -0.00047 0.00784 D22 -2.13539 -0.00036 0.00000 -0.00729 -0.00730 -2.14270 D23 -0.00831 -0.00016 0.00000 0.00046 0.00047 -0.00784 D24 -2.00409 0.00088 0.00000 0.01413 0.01414 -1.98996 D25 2.13539 0.00036 0.00000 0.00729 0.00730 2.14270 D26 -2.14557 -0.00038 0.00000 -0.00541 -0.00542 -2.15099 D27 2.14557 0.00038 0.00000 0.00541 0.00542 2.15099 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -1.99204 0.00076 0.00000 0.01083 0.01084 -1.98120 D31 2.14557 0.00038 0.00000 0.00541 0.00542 2.15099 D32 1.99204 -0.00076 0.00000 -0.01083 -0.01084 1.98120 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.14557 -0.00038 0.00000 -0.00541 -0.00542 -2.15099 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.13539 -0.00036 0.00000 -0.00729 -0.00730 -2.14270 D37 2.13539 0.00036 0.00000 0.00729 0.00730 2.14270 D38 2.14370 0.00052 0.00000 0.00683 0.00683 2.15053 D39 0.00831 0.00016 0.00000 -0.00046 -0.00047 0.00784 D40 -2.00409 0.00088 0.00000 0.01413 0.01414 -1.98996 D41 -2.14370 -0.00052 0.00000 -0.00683 -0.00683 -2.15053 D42 2.00409 -0.00088 0.00000 -0.01413 -0.01414 1.98996 D43 -0.00831 -0.00016 0.00000 0.00046 0.00047 -0.00784 Item Value Threshold Converged? Maximum Force 0.023621 0.000015 NO RMS Force 0.003898 0.000010 NO Maximum Displacement 0.036091 0.000060 NO RMS Displacement 0.011451 0.000040 NO Predicted change in Energy=-1.637797D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.666440 1.334909 2 6 0 0.000000 -0.666440 1.334909 3 1 0 0.000000 1.203038 2.284285 4 1 0 0.000000 -1.203038 2.284285 5 6 0 0.000000 -1.531119 0.104597 6 1 0 0.871401 -2.198504 0.154888 7 1 0 -0.871401 -2.198504 0.154888 8 6 0 0.000000 -0.782771 -1.259057 9 1 0 -0.870814 -1.119963 -1.829830 10 1 0 0.870814 -1.119963 -1.829830 11 6 0 0.000000 0.782771 -1.259057 12 1 0 -0.870814 1.119963 -1.829830 13 1 0 0.870814 1.119963 -1.829830 14 6 0 0.000000 1.531119 0.104597 15 1 0 -0.871401 2.198504 0.154888 16 1 0 0.871401 2.198504 0.154888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332881 0.000000 3 H 1.090528 2.096726 0.000000 4 H 2.096726 1.090528 2.406075 0.000000 5 C 2.518519 1.503775 3.496663 2.204240 0.000000 6 H 3.218648 2.121086 4.106599 2.506915 1.098759 7 H 3.218648 2.121086 4.106599 2.506915 1.098759 8 C 2.971342 2.596574 4.061860 3.568178 1.555500 9 H 3.736995 3.313544 4.804226 4.206086 2.160874 10 H 3.736995 3.313544 4.804226 4.206086 2.160874 11 C 2.596574 2.971342 3.568178 4.061860 2.685822 12 H 3.313544 3.736995 4.206086 4.804226 3.395373 13 H 3.313544 3.736995 4.206086 4.804226 3.395373 14 C 1.503775 2.518519 2.204240 3.496663 3.062239 15 H 2.121086 3.218648 2.506915 4.106599 3.830399 16 H 2.121086 3.218648 2.506915 4.106599 3.830399 6 7 8 9 10 6 H 0.000000 7 H 1.742802 0.000000 8 C 2.182403 2.182403 0.000000 9 H 2.852660 2.258840 1.094439 0.000000 10 H 2.258840 2.852660 1.094439 1.741627 0.000000 11 C 3.412708 3.412708 1.565541 2.168984 2.168984 12 H 4.241066 3.866694 2.168984 2.239925 2.837346 13 H 3.866694 4.241066 2.168984 2.837346 2.239925 14 C 3.830399 3.830399 2.685822 3.395373 3.395373 15 H 4.729802 4.397007 3.412708 3.866694 4.241066 16 H 4.397007 4.729802 3.412708 4.241066 3.866694 11 12 13 14 15 11 C 0.000000 12 H 1.094439 0.000000 13 H 1.094439 1.741627 0.000000 14 C 1.555500 2.160874 2.160874 0.000000 15 H 2.182403 2.258840 2.852660 1.098759 0.000000 16 H 2.182403 2.852660 2.258840 1.098759 1.742802 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C6H2),X(H8)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.666440 1.334166 2 6 0 0.000000 -0.666440 1.334166 3 1 0 0.000000 1.203038 2.283541 4 1 0 0.000000 -1.203038 2.283541 5 6 0 0.000000 -1.531119 0.103854 6 1 0 0.871401 -2.198504 0.154145 7 1 0 -0.871401 -2.198504 0.154145 8 6 0 0.000000 -0.782771 -1.259801 9 1 0 -0.870814 -1.119963 -1.830573 10 1 0 0.870814 -1.119963 -1.830573 11 6 0 0.000000 0.782771 -1.259801 12 1 0 -0.870814 1.119963 -1.830573 13 1 0 0.870814 1.119963 -1.830573 14 6 0 0.000000 1.531119 0.103854 15 1 0 -0.871401 2.198504 0.154145 16 1 0 0.871401 2.198504 0.154145 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5428205 4.3867559 2.3591894 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A1 symmetry. There are 16 symmetry adapted cartesian basis functions of A2 symmetry. There are 16 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 39 symmetry adapted basis functions of A1 symmetry. There are 16 symmetry adapted basis functions of A2 symmetry. There are 16 symmetry adapted basis functions of B1 symmetry. There are 39 symmetry adapted basis functions of B2 symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.6467731312 Hartrees. NAtoms= 16 NActive= 16 NUniq= 6 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.69D-03 NBF= 39 16 16 39 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 39 16 16 39 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\DIES ALDER\Product\ptfcycloopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=23527210. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.632850425 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0104 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 0.000000000 0.000972039 -0.000756160 2 6 0.000000000 -0.000972039 -0.000756160 3 1 0.000000000 -0.000731992 0.000026135 4 1 0.000000000 0.000731992 0.000026135 5 6 0.000000000 0.003520358 -0.000389339 6 1 0.000083672 -0.000829454 0.000163402 7 1 -0.000083672 -0.000829454 0.000163402 8 6 0.000000000 0.001440336 0.001703968 9 1 0.000032905 -0.000331341 -0.000455704 10 1 -0.000032905 -0.000331341 -0.000455704 11 6 0.000000000 -0.001440336 0.001703968 12 1 0.000032905 0.000331341 -0.000455704 13 1 -0.000032905 0.000331341 -0.000455704 14 6 0.000000000 -0.003520358 -0.000389339 15 1 -0.000083672 0.000829454 0.000163402 16 1 0.000083672 0.000829454 0.000163402 ------------------------------------------------------------------- Cartesian Forces: Max 0.003520358 RMS 0.000949916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001415658 RMS 0.000398638 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.66D-03 DEPred=-1.64D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 5.0454D-01 3.1006D-01 Trust test= 1.01D+00 RLast= 1.03D-01 DXMaxT set to 3.10D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00414 0.01275 0.01401 0.01926 Eigenvalues --- 0.02478 0.02727 0.03129 0.03639 0.04648 Eigenvalues --- 0.04863 0.05272 0.05538 0.08787 0.09313 Eigenvalues --- 0.09317 0.09961 0.10014 0.10732 0.12427 Eigenvalues --- 0.12968 0.15944 0.16000 0.21948 0.21984 Eigenvalues --- 0.22000 0.25614 0.26588 0.26837 0.31029 Eigenvalues --- 0.31288 0.34760 0.35230 0.35230 0.35230 Eigenvalues --- 0.35665 0.35686 0.35686 0.35686 0.36514 Eigenvalues --- 0.37520 0.64213 RFO step: Lambda=-7.65494942D-05 EMin= 2.43947686D-03 Quartic linear search produced a step of 0.03912. Iteration 1 RMS(Cart)= 0.00182097 RMS(Int)= 0.00000520 Iteration 2 RMS(Cart)= 0.00000557 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000218 ClnCor: largest displacement from symmetrization is 2.35D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51878 -0.00098 0.00150 -0.00221 -0.00071 2.51807 R2 2.06080 -0.00034 0.00109 -0.00141 -0.00031 2.06049 R3 2.84172 -0.00130 -0.00005 -0.00419 -0.00424 2.83748 R4 2.06080 -0.00034 0.00109 -0.00141 -0.00031 2.06049 R5 2.84172 -0.00130 -0.00005 -0.00419 -0.00424 2.83748 R6 2.07635 0.00058 0.00091 0.00133 0.00224 2.07860 R7 2.07635 0.00058 0.00091 0.00133 0.00224 2.07860 R8 2.93947 -0.00100 -0.00012 -0.00382 -0.00394 2.93552 R9 2.06819 0.00031 0.00088 0.00056 0.00143 2.06962 R10 2.06819 0.00031 0.00088 0.00056 0.00143 2.06962 R11 2.95844 -0.00142 -0.00016 -0.00560 -0.00576 2.95268 R12 2.06819 0.00031 0.00088 0.00056 0.00143 2.06962 R13 2.06819 0.00031 0.00088 0.00056 0.00143 2.06962 R14 2.93947 -0.00100 -0.00012 -0.00382 -0.00394 2.93552 R15 2.07635 0.00058 0.00091 0.00133 0.00224 2.07860 R16 2.07635 0.00058 0.00091 0.00133 0.00224 2.07860 A1 2.08524 -0.00059 0.00007 -0.00366 -0.00360 2.08165 A2 2.18341 -0.00016 -0.00022 -0.00134 -0.00155 2.18185 A3 2.01454 0.00075 0.00015 0.00500 0.00515 2.01968 A4 2.08524 -0.00059 0.00007 -0.00366 -0.00360 2.08165 A5 2.18341 -0.00016 -0.00022 -0.00134 -0.00155 2.18185 A6 2.01454 0.00075 0.00015 0.00500 0.00515 2.01968 A7 1.88789 -0.00012 0.00004 0.00024 0.00027 1.88817 A8 1.88789 -0.00012 0.00004 0.00024 0.00027 1.88817 A9 2.02707 0.00032 0.00008 0.00211 0.00218 2.02926 A10 1.83169 -0.00035 -0.00067 -0.00677 -0.00744 1.82425 A11 1.90958 0.00010 0.00021 0.00160 0.00181 1.91139 A12 1.90958 0.00010 0.00021 0.00160 0.00181 1.91139 A13 1.88491 0.00007 0.00001 0.00088 0.00088 1.88579 A14 1.88491 0.00007 0.00001 0.00088 0.00088 1.88579 A15 2.07270 -0.00016 0.00014 -0.00077 -0.00063 2.07207 A16 1.84023 -0.00027 -0.00047 -0.00488 -0.00535 1.83488 A17 1.88399 0.00014 0.00012 0.00163 0.00174 1.88573 A18 1.88399 0.00014 0.00012 0.00163 0.00174 1.88573 A19 1.88399 0.00014 0.00012 0.00163 0.00174 1.88573 A20 1.88399 0.00014 0.00012 0.00163 0.00174 1.88573 A21 2.07270 -0.00016 0.00014 -0.00077 -0.00063 2.07207 A22 1.84023 -0.00027 -0.00047 -0.00488 -0.00535 1.83488 A23 1.88491 0.00007 0.00001 0.00088 0.00088 1.88579 A24 1.88491 0.00007 0.00001 0.00088 0.00088 1.88579 A25 2.02707 0.00032 0.00008 0.00211 0.00218 2.02926 A26 1.88789 -0.00012 0.00004 0.00024 0.00027 1.88817 A27 1.88789 -0.00012 0.00004 0.00024 0.00027 1.88817 A28 1.90958 0.00010 0.00021 0.00160 0.00181 1.91139 A29 1.90958 0.00010 0.00021 0.00160 0.00181 1.91139 A30 1.83169 -0.00035 -0.00067 -0.00677 -0.00744 1.82425 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.15402 0.00026 0.00037 0.00382 0.00419 2.15821 D7 -2.15402 -0.00026 -0.00037 -0.00382 -0.00419 -2.15821 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -0.98757 0.00026 0.00037 0.00382 0.00419 -0.98338 D10 0.98757 -0.00026 -0.00037 -0.00382 -0.00419 0.98338 D11 2.15402 0.00026 0.00037 0.00382 0.00419 2.15821 D12 -2.15402 -0.00026 -0.00037 -0.00382 -0.00419 -2.15821 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -0.98757 0.00026 0.00037 0.00382 0.00419 -0.98338 D15 0.98757 -0.00026 -0.00037 -0.00382 -0.00419 0.98338 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -2.15053 -0.00012 -0.00027 -0.00240 -0.00267 -2.15320 D18 2.15053 0.00012 0.00027 0.00240 0.00267 2.15320 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 1.98996 -0.00028 -0.00055 -0.00556 -0.00612 1.98384 D21 0.00784 -0.00003 -0.00002 -0.00076 -0.00078 0.00706 D22 -2.14270 -0.00015 -0.00029 -0.00316 -0.00345 -2.14614 D23 -0.00784 0.00003 0.00002 0.00076 0.00078 -0.00706 D24 -1.98996 0.00028 0.00055 0.00556 0.00612 -1.98384 D25 2.14270 0.00015 0.00029 0.00316 0.00345 2.14614 D26 -2.15099 -0.00009 -0.00021 -0.00203 -0.00224 -2.15324 D27 2.15099 0.00009 0.00021 0.00203 0.00224 2.15324 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -1.98120 0.00018 0.00042 0.00406 0.00449 -1.97671 D31 2.15099 0.00009 0.00021 0.00203 0.00224 2.15324 D32 1.98120 -0.00018 -0.00042 -0.00406 -0.00449 1.97671 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.15099 -0.00009 -0.00021 -0.00203 -0.00224 -2.15324 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.14270 -0.00015 -0.00029 -0.00316 -0.00345 -2.14614 D37 2.14270 0.00015 0.00029 0.00316 0.00345 2.14614 D38 2.15053 0.00012 0.00027 0.00240 0.00267 2.15320 D39 0.00784 -0.00003 -0.00002 -0.00076 -0.00078 0.00706 D40 -1.98996 0.00028 0.00055 0.00556 0.00612 -1.98384 D41 -2.15053 -0.00012 -0.00027 -0.00240 -0.00267 -2.15320 D42 1.98996 -0.00028 -0.00055 -0.00556 -0.00612 1.98384 D43 -0.00784 0.00003 0.00002 0.00076 0.00078 -0.00706 Item Value Threshold Converged? Maximum Force 0.001416 0.000015 NO RMS Force 0.000399 0.000010 NO Maximum Displacement 0.006964 0.000060 NO RMS Displacement 0.001822 0.000040 NO Predicted change in Energy=-3.979711D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.666253 1.334100 2 6 0 0.000000 -0.666253 1.334100 3 1 0 0.000000 1.199352 2.285255 4 1 0 0.000000 -1.199352 2.285255 5 6 0 0.000000 -1.527734 0.104283 6 1 0 0.869846 -2.199028 0.155422 7 1 0 -0.869846 -2.199028 0.155422 8 6 0 0.000000 -0.781247 -1.258012 9 1 0 -0.869641 -1.120487 -1.830811 10 1 0 0.869641 -1.120487 -1.830811 11 6 0 0.000000 0.781247 -1.258012 12 1 0 -0.869641 1.120487 -1.830811 13 1 0 0.869641 1.120487 -1.830811 14 6 0 0.000000 1.527734 0.104283 15 1 0 -0.869846 2.199028 0.155422 16 1 0 0.869846 2.199028 0.155422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332506 0.000000 3 H 1.090362 2.094082 0.000000 4 H 2.094082 1.090362 2.398705 0.000000 5 C 2.515160 1.501532 3.491939 2.205555 0.000000 6 H 3.218035 2.120215 4.103877 2.508420 1.099947 7 H 3.218035 2.120215 4.103877 2.508420 1.099947 8 C 2.968889 2.594662 4.059251 3.567850 1.553413 9 H 3.737028 3.313498 4.804157 4.207671 2.160258 10 H 3.737028 3.313498 4.804157 4.207671 2.160258 11 C 2.594662 2.968889 3.567850 4.059251 2.680903 12 H 3.313498 3.737028 4.207671 4.804157 3.393219 13 H 3.313498 3.737028 4.207671 4.804157 3.393219 14 C 1.501532 2.515160 2.205555 3.491939 3.055467 15 H 2.120215 3.218035 2.508420 4.103877 3.827270 16 H 2.120215 3.218035 2.508420 4.103877 3.827270 6 7 8 9 10 6 H 0.000000 7 H 1.739691 0.000000 8 C 2.182781 2.182781 0.000000 9 H 2.852050 2.260171 1.095197 0.000000 10 H 2.260171 2.852050 1.095197 1.739282 0.000000 11 C 3.411226 3.411226 1.562494 2.168171 2.168171 12 H 4.241475 3.868372 2.168171 2.240973 2.836734 13 H 3.868372 4.241475 2.168171 2.836734 2.240973 14 C 3.827270 3.827270 2.680903 3.393219 3.393219 15 H 4.729632 4.398056 3.411226 3.868372 4.241475 16 H 4.398056 4.729632 3.411226 4.241475 3.868372 11 12 13 14 15 11 C 0.000000 12 H 1.095197 0.000000 13 H 1.095197 1.739282 0.000000 14 C 1.553413 2.160258 2.160258 0.000000 15 H 2.182781 2.260171 2.852050 1.099947 0.000000 16 H 2.182781 2.852050 2.260171 1.099947 1.739691 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C6H2),X(H8)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.666253 1.333374 2 6 0 0.000000 -0.666253 1.333374 3 1 0 0.000000 1.199352 2.284529 4 1 0 0.000000 -1.199352 2.284529 5 6 0 0.000000 -1.527734 0.103557 6 1 0 0.869846 -2.199028 0.154696 7 1 0 -0.869846 -2.199028 0.154696 8 6 0 0.000000 -0.781247 -1.258739 9 1 0 -0.869641 -1.120487 -1.831538 10 1 0 0.869641 -1.120487 -1.831538 11 6 0 0.000000 0.781247 -1.258739 12 1 0 -0.869641 1.120487 -1.831538 13 1 0 0.869641 1.120487 -1.831538 14 6 0 0.000000 1.527734 0.103557 15 1 0 -0.869846 2.199028 0.154696 16 1 0 0.869846 2.199028 0.154696 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5473780 4.3995379 2.3636902 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A1 symmetry. There are 16 symmetry adapted cartesian basis functions of A2 symmetry. There are 16 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 39 symmetry adapted basis functions of A1 symmetry. There are 16 symmetry adapted basis functions of A2 symmetry. There are 16 symmetry adapted basis functions of B1 symmetry. There are 39 symmetry adapted basis functions of B2 symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.8269553657 Hartrees. NAtoms= 16 NActive= 16 NUniq= 6 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.67D-03 NBF= 39 16 16 39 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 39 16 16 39 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\DIES ALDER\Product\ptfcycloopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=23527210. 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(RB3LYP) = -234.632897148 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0103 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 0.000000000 0.000435820 -0.000030157 2 6 0.000000000 -0.000435820 -0.000030157 3 1 0.000000000 -0.000231398 -0.000167243 4 1 0.000000000 0.000231398 -0.000167243 5 6 0.000000000 0.000513440 0.000006435 6 1 -0.000069877 -0.000116574 0.000001026 7 1 0.000069877 -0.000116574 0.000001026 8 6 0.000000000 0.000175661 0.000165033 9 1 0.000105599 -0.000053284 0.000011940 10 1 -0.000105599 -0.000053284 0.000011940 11 6 0.000000000 -0.000175661 0.000165033 12 1 0.000105599 0.000053284 0.000011940 13 1 -0.000105599 0.000053284 0.000011940 14 6 0.000000000 -0.000513440 0.000006435 15 1 0.000069877 0.000116574 0.000001026 16 1 -0.000069877 0.000116574 0.000001026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000513440 RMS 0.000165747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000276191 RMS 0.000078760 Search for a local minimum. Step number 3 out of a maximum of 99 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= -4.67D-05 DEPred=-3.98D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.91D-02 DXNew= 5.2146D-01 8.7412D-02 Trust test= 1.17D+00 RLast= 2.91D-02 DXMaxT set to 3.10D-01 ITU= 1 1 0 Eigenvalues --- 0.00244 0.00414 0.01272 0.01397 0.01918 Eigenvalues --- 0.02472 0.02720 0.03113 0.03611 0.04542 Eigenvalues --- 0.04641 0.04987 0.05523 0.08801 0.09269 Eigenvalues --- 0.09324 0.10013 0.10051 0.10760 0.12448 Eigenvalues --- 0.12978 0.15496 0.16000 0.21972 0.21996 Eigenvalues --- 0.22082 0.25206 0.26584 0.26630 0.30393 Eigenvalues --- 0.31283 0.34954 0.35230 0.35230 0.35230 Eigenvalues --- 0.35686 0.35686 0.35686 0.35785 0.36514 Eigenvalues --- 0.37832 0.64282 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.29883157D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19250 -0.19250 Iteration 1 RMS(Cart)= 0.00053676 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000043 ClnCor: largest displacement from symmetrization is 1.20D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51807 0.00000 -0.00014 0.00034 0.00020 2.51827 R2 2.06049 -0.00026 -0.00006 -0.00064 -0.00070 2.05978 R3 2.83748 -0.00028 -0.00082 -0.00026 -0.00108 2.83641 R4 2.06049 -0.00026 -0.00006 -0.00064 -0.00070 2.05978 R5 2.83748 -0.00028 -0.00082 -0.00026 -0.00108 2.83641 R6 2.07860 0.00002 0.00043 -0.00023 0.00020 2.07880 R7 2.07860 0.00002 0.00043 -0.00023 0.00020 2.07880 R8 2.93552 -0.00020 -0.00076 -0.00022 -0.00098 2.93454 R9 2.06962 -0.00007 0.00028 -0.00039 -0.00011 2.06951 R10 2.06962 -0.00007 0.00028 -0.00039 -0.00011 2.06951 R11 2.95268 -0.00015 -0.00111 0.00029 -0.00081 2.95187 R12 2.06962 -0.00007 0.00028 -0.00039 -0.00011 2.06951 R13 2.06962 -0.00007 0.00028 -0.00039 -0.00011 2.06951 R14 2.93552 -0.00020 -0.00076 -0.00022 -0.00098 2.93454 R15 2.07860 0.00002 0.00043 -0.00023 0.00020 2.07880 R16 2.07860 0.00002 0.00043 -0.00023 0.00020 2.07880 A1 2.08165 -0.00012 -0.00069 -0.00021 -0.00090 2.08074 A2 2.18185 0.00000 -0.00030 0.00013 -0.00016 2.18169 A3 2.01968 0.00012 0.00099 0.00008 0.00107 2.02075 A4 2.08165 -0.00012 -0.00069 -0.00021 -0.00090 2.08074 A5 2.18185 0.00000 -0.00030 0.00013 -0.00016 2.18169 A6 2.01968 0.00012 0.00099 0.00008 0.00107 2.02075 A7 1.88817 0.00002 0.00005 0.00037 0.00042 1.88859 A8 1.88817 0.00002 0.00005 0.00037 0.00042 1.88859 A9 2.02926 -0.00001 0.00042 -0.00025 0.00017 2.02943 A10 1.82425 -0.00008 -0.00143 -0.00046 -0.00189 1.82236 A11 1.91139 0.00002 0.00035 -0.00002 0.00032 1.91171 A12 1.91139 0.00002 0.00035 -0.00002 0.00032 1.91171 A13 1.88579 -0.00003 0.00017 -0.00038 -0.00021 1.88558 A14 1.88579 -0.00003 0.00017 -0.00038 -0.00021 1.88558 A15 2.07207 0.00001 -0.00012 0.00011 -0.00001 2.07207 A16 1.83488 -0.00004 -0.00103 -0.00010 -0.00113 1.83376 A17 1.88573 0.00004 0.00034 0.00036 0.00069 1.88642 A18 1.88573 0.00004 0.00034 0.00036 0.00069 1.88642 A19 1.88573 0.00004 0.00034 0.00036 0.00069 1.88642 A20 1.88573 0.00004 0.00034 0.00036 0.00069 1.88642 A21 2.07207 0.00001 -0.00012 0.00011 -0.00001 2.07207 A22 1.83488 -0.00004 -0.00103 -0.00010 -0.00113 1.83376 A23 1.88579 -0.00003 0.00017 -0.00038 -0.00021 1.88558 A24 1.88579 -0.00003 0.00017 -0.00038 -0.00021 1.88558 A25 2.02926 -0.00001 0.00042 -0.00025 0.00017 2.02943 A26 1.88817 0.00002 0.00005 0.00037 0.00042 1.88859 A27 1.88817 0.00002 0.00005 0.00037 0.00042 1.88859 A28 1.91139 0.00002 0.00035 -0.00002 0.00032 1.91171 A29 1.91139 0.00002 0.00035 -0.00002 0.00032 1.91171 A30 1.82425 -0.00008 -0.00143 -0.00046 -0.00189 1.82236 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.15821 0.00004 0.00081 0.00009 0.00089 2.15910 D7 -2.15821 -0.00004 -0.00081 -0.00009 -0.00089 -2.15910 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -0.98338 0.00004 0.00081 0.00009 0.00089 -0.98249 D10 0.98338 -0.00004 -0.00081 -0.00009 -0.00089 0.98249 D11 2.15821 0.00004 0.00081 0.00009 0.00089 2.15910 D12 -2.15821 -0.00004 -0.00081 -0.00009 -0.00089 -2.15910 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -0.98338 0.00004 0.00081 0.00009 0.00089 -0.98249 D15 0.98338 -0.00004 -0.00081 -0.00009 -0.00089 0.98249 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -2.15320 -0.00004 -0.00051 -0.00024 -0.00076 -2.15396 D18 2.15320 0.00004 0.00051 0.00024 0.00076 2.15396 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 1.98384 -0.00007 -0.00118 -0.00053 -0.00171 1.98212 D21 0.00706 0.00000 -0.00015 -0.00005 -0.00020 0.00686 D22 -2.14614 -0.00004 -0.00066 -0.00029 -0.00095 -2.14710 D23 -0.00706 0.00000 0.00015 0.00005 0.00020 -0.00686 D24 -1.98384 0.00007 0.00118 0.00053 0.00171 -1.98212 D25 2.14614 0.00004 0.00066 0.00029 0.00095 2.14710 D26 -2.15324 0.00000 -0.00043 0.00012 -0.00031 -2.15355 D27 2.15324 0.00000 0.00043 -0.00012 0.00031 2.15355 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -1.97671 0.00001 0.00086 -0.00024 0.00063 -1.97609 D31 2.15324 0.00000 0.00043 -0.00012 0.00031 2.15355 D32 1.97671 -0.00001 -0.00086 0.00024 -0.00063 1.97609 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.15324 0.00000 -0.00043 0.00012 -0.00031 -2.15355 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.14614 -0.00004 -0.00066 -0.00029 -0.00095 -2.14710 D37 2.14614 0.00004 0.00066 0.00029 0.00095 2.14710 D38 2.15320 0.00004 0.00051 0.00024 0.00076 2.15396 D39 0.00706 0.00000 -0.00015 -0.00005 -0.00020 0.00686 D40 -1.98384 0.00007 0.00118 0.00053 0.00171 -1.98212 D41 -2.15320 -0.00004 -0.00051 -0.00024 -0.00076 -2.15396 D42 1.98384 -0.00007 -0.00118 -0.00053 -0.00171 1.98212 D43 -0.00706 0.00000 0.00015 0.00005 0.00020 -0.00686 Item Value Threshold Converged? Maximum Force 0.000276 0.000015 NO RMS Force 0.000079 0.000010 NO Maximum Displacement 0.001866 0.000060 NO RMS Displacement 0.000537 0.000040 NO Predicted change in Energy=-1.835091D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.666306 1.333711 2 6 0 0.000000 -0.666306 1.333711 3 1 0 0.000000 1.198365 2.285022 4 1 0 0.000000 -1.198365 2.285022 5 6 0 0.000000 -1.527258 0.104220 6 1 0 0.869293 -2.199450 0.155296 7 1 0 -0.869293 -2.199450 0.155296 8 6 0 0.000000 -0.781031 -1.257624 9 1 0 -0.869219 -1.120974 -1.830536 10 1 0 0.869219 -1.120974 -1.830536 11 6 0 0.000000 0.781031 -1.257624 12 1 0 -0.869219 1.120974 -1.830536 13 1 0 0.869219 1.120974 -1.830536 14 6 0 0.000000 1.527258 0.104220 15 1 0 -0.869293 2.199450 0.155296 16 1 0 0.869293 2.199450 0.155296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332613 0.000000 3 H 1.089990 2.093320 0.000000 4 H 2.093320 1.089990 2.396730 0.000000 5 C 2.514632 1.500962 3.490690 2.205463 0.000000 6 H 3.218212 2.120109 4.103236 2.508700 1.100055 7 H 3.218212 2.120109 4.103236 2.508700 1.100055 8 C 2.968132 2.593874 4.058122 3.567143 1.552892 9 H 3.736626 3.312812 4.803404 4.207059 2.159604 10 H 3.736626 3.312812 4.803404 4.207059 2.159604 11 C 2.593874 2.968132 3.567143 4.058122 2.680078 12 H 3.312812 3.736626 4.207059 4.803404 3.392927 13 H 3.312812 3.736626 4.207059 4.803404 3.392927 14 C 1.500962 2.514632 2.205463 3.490690 3.054516 15 H 2.120109 3.218212 2.508700 4.103236 3.827091 16 H 2.120109 3.218212 2.508700 4.103236 3.827091 6 7 8 9 10 6 H 0.000000 7 H 1.738586 0.000000 8 C 2.182641 2.182641 0.000000 9 H 2.851151 2.259787 1.095139 0.000000 10 H 2.259787 2.851151 1.095139 1.738438 0.000000 11 C 3.411052 3.411052 1.562063 2.168270 2.168270 12 H 4.241599 3.868945 2.168270 2.241948 2.836987 13 H 3.868945 4.241599 2.168270 2.836987 2.241948 14 C 3.827091 3.827091 2.680078 3.392927 3.392927 15 H 4.730010 4.398899 3.411052 3.868945 4.241599 16 H 4.398899 4.730010 3.411052 4.241599 3.868945 11 12 13 14 15 11 C 0.000000 12 H 1.095139 0.000000 13 H 1.095139 1.738438 0.000000 14 C 1.552892 2.159604 2.159604 0.000000 15 H 2.182641 2.259787 2.851151 1.100055 0.000000 16 H 2.182641 2.851151 2.259787 1.100055 1.738586 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C6H2),X(H8)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.666306 1.332999 2 6 0 0.000000 -0.666306 1.332999 3 1 0 0.000000 1.198365 2.284309 4 1 0 0.000000 -1.198365 2.284309 5 6 0 0.000000 -1.527258 0.103508 6 1 0 0.869293 -2.199450 0.154583 7 1 0 -0.869293 -2.199450 0.154583 8 6 0 0.000000 -0.781031 -1.258337 9 1 0 -0.869219 -1.120974 -1.831248 10 1 0 0.869219 -1.120974 -1.831248 11 6 0 0.000000 0.781031 -1.258337 12 1 0 -0.869219 1.120974 -1.831248 13 1 0 0.869219 1.120974 -1.831248 14 6 0 0.000000 1.527258 0.103508 15 1 0 -0.869293 2.199450 0.154583 16 1 0 0.869293 2.199450 0.154583 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5499073 4.4011082 2.3646757 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A1 symmetry. There are 16 symmetry adapted cartesian basis functions of A2 symmetry. There are 16 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 39 symmetry adapted basis functions of A1 symmetry. There are 16 symmetry adapted basis functions of A2 symmetry. There are 16 symmetry adapted basis functions of B1 symmetry. There are 39 symmetry adapted basis functions of B2 symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.8731895356 Hartrees. NAtoms= 16 NActive= 16 NUniq= 6 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.67D-03 NBF= 39 16 16 39 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 39 16 16 39 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\DIES ALDER\Product\ptfcycloopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=23527210. 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(RB3LYP) = -234.632898961 A.U. after 7 cycles NFock= 7 Conv=0.21D-08 -V/T= 2.0103 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 0.000000000 0.000048068 -0.000003135 2 6 0.000000000 -0.000048068 -0.000003135 3 1 0.000000000 -0.000025472 -0.000004426 4 1 0.000000000 0.000025472 -0.000004426 5 6 0.000000000 -0.000010688 0.000060428 6 1 -0.000005494 0.000006254 -0.000000653 7 1 0.000005494 0.000006254 -0.000000653 8 6 0.000000000 0.000024505 -0.000062897 9 1 0.000004957 0.000022591 0.000005668 10 1 -0.000004957 0.000022591 0.000005668 11 6 0.000000000 -0.000024505 -0.000062897 12 1 0.000004957 -0.000022591 0.000005668 13 1 -0.000004957 -0.000022591 0.000005668 14 6 0.000000000 0.000010688 0.000060428 15 1 0.000005494 -0.000006254 -0.000000653 16 1 -0.000005494 -0.000006254 -0.000000653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062897 RMS 0.000022899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054374 RMS 0.000012658 Search for a local minimum. Step number 4 out of a maximum of 99 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= -1.81D-06 DEPred=-1.84D-06 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 6.97D-03 DXNew= 5.2146D-01 2.0899D-02 Trust test= 9.88D-01 RLast= 6.97D-03 DXMaxT set to 3.10D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00244 0.00414 0.01272 0.01396 0.01917 Eigenvalues --- 0.02471 0.02718 0.03110 0.03605 0.04639 Eigenvalues --- 0.04656 0.04935 0.05521 0.08805 0.09327 Eigenvalues --- 0.09569 0.09994 0.10056 0.10765 0.12451 Eigenvalues --- 0.12980 0.14870 0.16000 0.21970 0.21995 Eigenvalues --- 0.22092 0.24918 0.26583 0.27755 0.30084 Eigenvalues --- 0.31282 0.34744 0.35230 0.35230 0.35230 Eigenvalues --- 0.35579 0.35686 0.35686 0.35686 0.36514 Eigenvalues --- 0.36552 0.65078 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.05190552D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93551 0.07951 -0.01503 Iteration 1 RMS(Cart)= 0.00009296 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 9.48D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51827 0.00001 -0.00002 0.00004 0.00001 2.51829 R2 2.05978 -0.00002 0.00004 -0.00009 -0.00005 2.05973 R3 2.83641 -0.00002 0.00001 -0.00007 -0.00006 2.83635 R4 2.05978 -0.00002 0.00004 -0.00009 -0.00005 2.05973 R5 2.83641 -0.00002 0.00001 -0.00007 -0.00006 2.83635 R6 2.07880 -0.00001 0.00002 -0.00004 -0.00002 2.07878 R7 2.07880 -0.00001 0.00002 -0.00004 -0.00002 2.07878 R8 2.93454 0.00005 0.00000 0.00017 0.00017 2.93471 R9 2.06951 -0.00001 0.00003 -0.00007 -0.00004 2.06947 R10 2.06951 -0.00001 0.00003 -0.00007 -0.00004 2.06947 R11 2.95187 -0.00005 -0.00003 -0.00016 -0.00019 2.95168 R12 2.06951 -0.00001 0.00003 -0.00007 -0.00004 2.06947 R13 2.06951 -0.00001 0.00003 -0.00007 -0.00004 2.06947 R14 2.93454 0.00005 0.00000 0.00017 0.00017 2.93471 R15 2.07880 -0.00001 0.00002 -0.00004 -0.00002 2.07878 R16 2.07880 -0.00001 0.00002 -0.00004 -0.00002 2.07878 A1 2.08074 -0.00002 0.00000 -0.00013 -0.00013 2.08062 A2 2.18169 0.00000 -0.00001 0.00000 -0.00001 2.18168 A3 2.02075 0.00002 0.00001 0.00013 0.00013 2.02089 A4 2.08074 -0.00002 0.00000 -0.00013 -0.00013 2.08062 A5 2.18169 0.00000 -0.00001 0.00000 -0.00001 2.18168 A6 2.02075 0.00002 0.00001 0.00013 0.00013 2.02089 A7 1.88859 0.00000 -0.00002 0.00002 0.00000 1.88859 A8 1.88859 0.00000 -0.00002 0.00002 0.00000 1.88859 A9 2.02943 0.00000 0.00002 0.00000 0.00002 2.02945 A10 1.82236 0.00000 0.00001 -0.00002 -0.00001 1.82235 A11 1.91171 0.00000 0.00001 -0.00001 -0.00001 1.91171 A12 1.91171 0.00000 0.00001 -0.00001 -0.00001 1.91171 A13 1.88558 0.00001 0.00003 0.00006 0.00009 1.88567 A14 1.88558 0.00001 0.00003 0.00006 0.00009 1.88567 A15 2.07207 0.00000 -0.00001 0.00000 -0.00001 2.07205 A16 1.83376 0.00000 -0.00001 0.00010 0.00009 1.83384 A17 1.88642 -0.00001 -0.00002 -0.00010 -0.00012 1.88630 A18 1.88642 -0.00001 -0.00002 -0.00010 -0.00012 1.88630 A19 1.88642 -0.00001 -0.00002 -0.00010 -0.00012 1.88630 A20 1.88642 -0.00001 -0.00002 -0.00010 -0.00012 1.88630 A21 2.07207 0.00000 -0.00001 0.00000 -0.00001 2.07205 A22 1.83376 0.00000 -0.00001 0.00010 0.00009 1.83384 A23 1.88558 0.00001 0.00003 0.00006 0.00009 1.88567 A24 1.88558 0.00001 0.00003 0.00006 0.00009 1.88567 A25 2.02943 0.00000 0.00002 0.00000 0.00002 2.02945 A26 1.88859 0.00000 -0.00002 0.00002 0.00000 1.88859 A27 1.88859 0.00000 -0.00002 0.00002 0.00000 1.88859 A28 1.91171 0.00000 0.00001 -0.00001 -0.00001 1.91171 A29 1.91171 0.00000 0.00001 -0.00001 -0.00001 1.91171 A30 1.82236 0.00000 0.00001 -0.00002 -0.00001 1.82235 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.15910 0.00000 0.00001 0.00000 0.00001 2.15911 D7 -2.15910 0.00000 -0.00001 0.00000 -0.00001 -2.15911 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -0.98249 0.00000 0.00001 0.00000 0.00001 -0.98248 D10 0.98249 0.00000 -0.00001 0.00000 -0.00001 0.98248 D11 2.15910 0.00000 0.00001 0.00000 0.00001 2.15911 D12 -2.15910 0.00000 -0.00001 0.00000 -0.00001 -2.15911 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -0.98249 0.00000 0.00001 0.00000 0.00001 -0.98248 D15 0.98249 0.00000 -0.00001 0.00000 -0.00001 0.98248 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -2.15396 0.00001 0.00001 0.00009 0.00009 -2.15387 D18 2.15396 -0.00001 -0.00001 -0.00009 -0.00009 2.15387 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 1.98212 0.00001 0.00002 0.00007 0.00008 1.98221 D21 0.00686 -0.00001 0.00000 -0.00011 -0.00010 0.00676 D22 -2.14710 0.00000 0.00001 -0.00002 -0.00001 -2.14711 D23 -0.00686 0.00001 0.00000 0.00011 0.00010 -0.00676 D24 -1.98212 -0.00001 -0.00002 -0.00007 -0.00008 -1.98221 D25 2.14710 0.00000 -0.00001 0.00002 0.00001 2.14711 D26 -2.15355 0.00000 -0.00001 0.00001 -0.00001 -2.15356 D27 2.15355 0.00000 0.00001 -0.00001 0.00001 2.15356 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -1.97609 0.00001 0.00003 -0.00001 0.00001 -1.97607 D31 2.15355 0.00000 0.00001 -0.00001 0.00001 2.15356 D32 1.97609 -0.00001 -0.00003 0.00001 -0.00001 1.97607 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.15355 0.00000 -0.00001 0.00001 -0.00001 -2.15356 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.14710 0.00000 0.00001 -0.00002 -0.00001 -2.14711 D37 2.14710 0.00000 -0.00001 0.00002 0.00001 2.14711 D38 2.15396 -0.00001 -0.00001 -0.00009 -0.00009 2.15387 D39 0.00686 -0.00001 0.00000 -0.00011 -0.00010 0.00676 D40 -1.98212 -0.00001 -0.00002 -0.00007 -0.00008 -1.98221 D41 -2.15396 0.00001 0.00001 0.00009 0.00009 -2.15387 D42 1.98212 0.00001 0.00002 0.00007 0.00008 1.98221 D43 -0.00686 0.00001 0.00000 0.00011 0.00010 -0.00676 Item Value Threshold Converged? Maximum Force 0.000054 0.000015 NO RMS Force 0.000013 0.000010 NO Maximum Displacement 0.000340 0.000060 NO RMS Displacement 0.000093 0.000040 NO Predicted change in Energy=-3.454548D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.666310 1.333731 2 6 0 0.000000 -0.666310 1.333731 3 1 0 0.000000 1.198235 2.285085 4 1 0 0.000000 -1.198235 2.285085 5 6 0 0.000000 -1.527232 0.104258 6 1 0 0.869281 -2.199422 0.155331 7 1 0 -0.869281 -2.199422 0.155331 8 6 0 0.000000 -0.780980 -1.257677 9 1 0 -0.869232 -1.120794 -1.830605 10 1 0 0.869232 -1.120794 -1.830605 11 6 0 0.000000 0.780980 -1.257677 12 1 0 -0.869232 1.120794 -1.830605 13 1 0 0.869232 1.120794 -1.830605 14 6 0 0.000000 1.527232 0.104258 15 1 0 -0.869281 2.199422 0.155331 16 1 0 0.869281 2.199422 0.155331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332619 0.000000 3 H 1.089963 2.093228 0.000000 4 H 2.093228 1.089963 2.396471 0.000000 5 C 2.514603 1.500930 3.490584 2.205503 0.000000 6 H 3.218181 2.120073 4.103118 2.508759 1.100044 7 H 3.218181 2.120073 4.103118 2.508759 1.100044 8 C 2.968171 2.593943 4.058134 3.567248 1.552984 9 H 3.736620 3.312875 4.803370 4.207192 2.159735 10 H 3.736620 3.312875 4.803370 4.207192 2.159735 11 C 2.593943 2.968171 3.567248 4.058134 2.680058 12 H 3.312875 3.736620 4.207192 4.803370 3.392831 13 H 3.312875 3.736620 4.207192 4.803370 3.392831 14 C 1.500930 2.514603 2.205503 3.490584 3.054464 15 H 2.120073 3.218181 2.508759 4.103118 3.827036 16 H 2.120073 3.218181 2.508759 4.103118 3.827036 6 7 8 9 10 6 H 0.000000 7 H 1.738562 0.000000 8 C 2.182709 2.182709 0.000000 9 H 2.851282 2.259952 1.095119 0.000000 10 H 2.259952 2.851282 1.095119 1.738465 0.000000 11 C 3.411017 3.411017 1.561960 2.168077 2.168077 12 H 4.241486 3.868821 2.168077 2.241588 2.836719 13 H 3.868821 4.241486 2.168077 2.836719 2.241588 14 C 3.827036 3.827036 2.680058 3.392831 3.392831 15 H 4.729950 4.398844 3.411017 3.868821 4.241486 16 H 4.398844 4.729950 3.411017 4.241486 3.868821 11 12 13 14 15 11 C 0.000000 12 H 1.095119 0.000000 13 H 1.095119 1.738465 0.000000 14 C 1.552984 2.159735 2.159735 0.000000 15 H 2.182709 2.259952 2.851282 1.100044 0.000000 16 H 2.182709 2.851282 2.259952 1.100044 1.738562 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C6H2),X(H8)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.666310 1.333017 2 6 0 0.000000 -0.666310 1.333017 3 1 0 0.000000 1.198235 2.284371 4 1 0 0.000000 -1.198235 2.284371 5 6 0 0.000000 -1.527232 0.103545 6 1 0 0.869281 -2.199422 0.154618 7 1 0 -0.869281 -2.199422 0.154618 8 6 0 0.000000 -0.780980 -1.258390 9 1 0 -0.869232 -1.120794 -1.831319 10 1 0 0.869232 -1.120794 -1.831319 11 6 0 0.000000 0.780980 -1.258390 12 1 0 -0.869232 1.120794 -1.831319 13 1 0 0.869232 1.120794 -1.831319 14 6 0 0.000000 1.527232 0.103545 15 1 0 -0.869281 2.199422 0.154618 16 1 0 0.869281 2.199422 0.154618 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5496512 4.4013554 2.3646781 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A1 symmetry. There are 16 symmetry adapted cartesian basis functions of A2 symmetry. There are 16 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 39 symmetry adapted basis functions of A1 symmetry. There are 16 symmetry adapted basis functions of A2 symmetry. There are 16 symmetry adapted basis functions of B1 symmetry. There are 39 symmetry adapted basis functions of B2 symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.8736925295 Hartrees. NAtoms= 16 NActive= 16 NUniq= 6 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.67D-03 NBF= 39 16 16 39 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 39 16 16 39 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\DIES ALDER\Product\ptfcycloopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=23527210. 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(RB3LYP) = -234.632898992 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0103 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 0.000000000 0.000011976 -0.000009117 2 6 0.000000000 -0.000011976 -0.000009117 3 1 0.000000000 -0.000003040 0.000003138 4 1 0.000000000 0.000003040 0.000003138 5 6 0.000000000 -0.000010240 0.000015735 6 1 0.000000586 0.000002350 -0.000004879 7 1 -0.000000586 0.000002350 -0.000004879 8 6 0.000000000 -0.000006016 -0.000012498 9 1 0.000000064 -0.000003314 0.000006250 10 1 -0.000000064 -0.000003314 0.000006250 11 6 0.000000000 0.000006016 -0.000012498 12 1 0.000000064 0.000003314 0.000006250 13 1 -0.000000064 0.000003314 0.000006250 14 6 0.000000000 0.000010240 0.000015735 15 1 -0.000000586 -0.000002350 -0.000004879 16 1 0.000000586 -0.000002350 -0.000004879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015735 RMS 0.000006291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016280 RMS 0.000003410 Search for a local minimum. Step number 5 out of a maximum of 99 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= -3.06D-08 DEPred=-3.45D-08 R= 8.85D-01 Trust test= 8.85D-01 RLast= 6.31D-04 DXMaxT set to 3.10D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00244 0.00414 0.01272 0.01396 0.01917 Eigenvalues --- 0.02471 0.02718 0.03110 0.03605 0.04620 Eigenvalues --- 0.04639 0.04905 0.05520 0.08805 0.09326 Eigenvalues --- 0.09638 0.10056 0.10765 0.11110 0.12451 Eigenvalues --- 0.12980 0.13861 0.16000 0.21970 0.21995 Eigenvalues --- 0.22118 0.25186 0.26583 0.29293 0.31282 Eigenvalues --- 0.31357 0.34660 0.35230 0.35230 0.35230 Eigenvalues --- 0.35466 0.35686 0.35686 0.35686 0.36514 Eigenvalues --- 0.36800 0.65560 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.33650234D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.97941 0.05187 -0.04023 0.00896 Iteration 1 RMS(Cart)= 0.00002670 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 8.47D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51829 0.00001 0.00001 0.00000 0.00001 2.51830 R2 2.05973 0.00000 -0.00002 0.00002 0.00000 2.05973 R3 2.83635 0.00000 0.00001 -0.00002 -0.00002 2.83633 R4 2.05973 0.00000 -0.00002 0.00002 0.00000 2.05973 R5 2.83635 0.00000 0.00001 -0.00002 -0.00002 2.83633 R6 2.07878 0.00000 -0.00001 0.00001 -0.00001 2.07878 R7 2.07878 0.00000 -0.00001 0.00001 -0.00001 2.07878 R8 2.93471 0.00000 0.00000 0.00002 0.00002 2.93474 R9 2.06947 0.00000 -0.00002 0.00001 -0.00001 2.06946 R10 2.06947 0.00000 -0.00002 0.00001 -0.00001 2.06946 R11 2.95168 0.00002 0.00003 0.00001 0.00004 2.95172 R12 2.06947 0.00000 -0.00002 0.00001 -0.00001 2.06946 R13 2.06947 0.00000 -0.00002 0.00001 -0.00001 2.06946 R14 2.93471 0.00000 0.00000 0.00002 0.00002 2.93474 R15 2.07878 0.00000 -0.00001 0.00001 -0.00001 2.07878 R16 2.07878 0.00000 -0.00001 0.00001 -0.00001 2.07878 A1 2.08062 -0.00001 0.00001 -0.00005 -0.00005 2.08057 A2 2.18168 0.00000 0.00001 0.00001 0.00002 2.18170 A3 2.02089 0.00000 -0.00002 0.00005 0.00003 2.02092 A4 2.08062 -0.00001 0.00001 -0.00005 -0.00005 2.08057 A5 2.18168 0.00000 0.00001 0.00001 0.00002 2.18170 A6 2.02089 0.00000 -0.00002 0.00005 0.00003 2.02092 A7 1.88859 0.00000 0.00001 0.00002 0.00003 1.88862 A8 1.88859 0.00000 0.00001 0.00002 0.00003 1.88862 A9 2.02945 0.00000 -0.00001 0.00000 -0.00002 2.02943 A10 1.82235 0.00000 0.00001 0.00002 0.00003 1.82238 A11 1.91171 0.00000 -0.00001 -0.00003 -0.00003 1.91167 A12 1.91171 0.00000 -0.00001 -0.00003 -0.00003 1.91167 A13 1.88567 0.00000 -0.00002 -0.00002 -0.00004 1.88563 A14 1.88567 0.00000 -0.00002 -0.00002 -0.00004 1.88563 A15 2.07205 0.00000 0.00001 0.00000 0.00000 2.07205 A16 1.83384 0.00000 0.00001 0.00003 0.00004 1.83388 A17 1.88630 0.00000 0.00001 0.00001 0.00002 1.88633 A18 1.88630 0.00000 0.00001 0.00001 0.00002 1.88633 A19 1.88630 0.00000 0.00001 0.00001 0.00002 1.88633 A20 1.88630 0.00000 0.00001 0.00001 0.00002 1.88633 A21 2.07205 0.00000 0.00001 0.00000 0.00000 2.07205 A22 1.83384 0.00000 0.00001 0.00003 0.00004 1.83388 A23 1.88567 0.00000 -0.00002 -0.00002 -0.00004 1.88563 A24 1.88567 0.00000 -0.00002 -0.00002 -0.00004 1.88563 A25 2.02945 0.00000 -0.00001 0.00000 -0.00002 2.02943 A26 1.88859 0.00000 0.00001 0.00002 0.00003 1.88862 A27 1.88859 0.00000 0.00001 0.00002 0.00003 1.88862 A28 1.91171 0.00000 -0.00001 -0.00003 -0.00003 1.91167 A29 1.91171 0.00000 -0.00001 -0.00003 -0.00003 1.91167 A30 1.82235 0.00000 0.00001 0.00002 0.00003 1.82238 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.15911 0.00000 -0.00001 -0.00002 -0.00003 2.15908 D7 -2.15911 0.00000 0.00001 0.00002 0.00003 -2.15908 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -0.98248 0.00000 -0.00001 -0.00002 -0.00003 -0.98251 D10 0.98248 0.00000 0.00001 0.00002 0.00003 0.98251 D11 2.15911 0.00000 -0.00001 -0.00002 -0.00003 2.15908 D12 -2.15911 0.00000 0.00001 0.00002 0.00003 -2.15908 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -0.98248 0.00000 -0.00001 -0.00002 -0.00003 -0.98251 D15 0.98248 0.00000 0.00001 0.00002 0.00003 0.98251 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -2.15387 0.00000 0.00000 0.00000 0.00000 -2.15387 D18 2.15387 0.00000 0.00000 0.00000 0.00000 2.15387 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 1.98221 0.00000 0.00000 0.00000 0.00000 1.98221 D21 0.00676 0.00000 0.00000 -0.00001 0.00000 0.00676 D22 -2.14711 0.00000 0.00000 0.00000 0.00000 -2.14711 D23 -0.00676 0.00000 0.00000 0.00001 0.00000 -0.00676 D24 -1.98221 0.00000 0.00000 0.00000 0.00000 -1.98221 D25 2.14711 0.00000 0.00000 0.00000 0.00000 2.14711 D26 -2.15356 0.00000 0.00001 0.00002 0.00003 -2.15352 D27 2.15356 0.00000 -0.00001 -0.00002 -0.00003 2.15352 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -1.97607 -0.00001 -0.00002 -0.00005 -0.00007 -1.97614 D31 2.15356 0.00000 -0.00001 -0.00002 -0.00003 2.15352 D32 1.97607 0.00001 0.00002 0.00005 0.00007 1.97614 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.15356 0.00000 0.00001 0.00002 0.00003 -2.15352 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.14711 0.00000 0.00000 0.00000 0.00000 -2.14711 D37 2.14711 0.00000 0.00000 0.00000 0.00000 2.14711 D38 2.15387 0.00000 0.00000 0.00000 0.00000 2.15387 D39 0.00676 0.00000 0.00000 -0.00001 0.00000 0.00676 D40 -1.98221 0.00000 0.00000 0.00000 0.00000 -1.98221 D41 -2.15387 0.00000 0.00000 0.00000 0.00000 -2.15387 D42 1.98221 0.00000 0.00000 0.00000 0.00000 1.98221 D43 -0.00676 0.00000 0.00000 0.00001 0.00000 -0.00676 Item Value Threshold Converged? Maximum Force 0.000016 0.000015 NO RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000078 0.000060 NO RMS Displacement 0.000027 0.000040 YES Predicted change in Energy=-2.950793D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.666313 1.333714 2 6 0 0.000000 -0.666313 1.333714 3 1 0 0.000000 1.198194 2.285093 4 1 0 0.000000 -1.198194 2.285093 5 6 0 0.000000 -1.527252 0.104264 6 1 0 0.869289 -2.199430 0.155302 7 1 0 -0.869289 -2.199430 0.155302 8 6 0 0.000000 -0.780991 -1.257681 9 1 0 -0.869241 -1.120826 -1.830573 10 1 0 0.869241 -1.120826 -1.830573 11 6 0 0.000000 0.780991 -1.257681 12 1 0 -0.869241 1.120826 -1.830573 13 1 0 0.869241 1.120826 -1.830573 14 6 0 0.000000 1.527252 0.104264 15 1 0 -0.869289 2.199430 0.155302 16 1 0 0.869289 2.199430 0.155302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332627 0.000000 3 H 1.089962 2.093206 0.000000 4 H 2.093206 1.089962 2.396388 0.000000 5 C 2.514613 1.500921 3.490569 2.205514 0.000000 6 H 3.218199 2.120086 4.103111 2.508813 1.100041 7 H 3.218199 2.120086 4.103111 2.508813 1.100041 8 C 2.968167 2.593931 4.058130 3.567254 1.552997 9 H 3.736598 3.312835 4.803347 4.207169 2.159712 10 H 3.736598 3.312835 4.803347 4.207169 2.159712 11 C 2.593931 2.968167 3.567254 4.058130 2.680090 12 H 3.312835 3.736598 4.207169 4.803347 3.392859 13 H 3.312835 3.736598 4.207169 4.803347 3.392859 14 C 1.500921 2.514613 2.205514 3.490569 3.054504 15 H 2.120086 3.218199 2.508813 4.103111 3.827065 16 H 2.120086 3.218199 2.508813 4.103111 3.827065 6 7 8 9 10 6 H 0.000000 7 H 1.738577 0.000000 8 C 2.182693 2.182693 0.000000 9 H 2.851240 2.259886 1.095114 0.000000 10 H 2.259886 2.851240 1.095114 1.738482 0.000000 11 C 3.411025 3.411025 1.561982 2.168109 2.168109 12 H 4.241496 3.868824 2.168109 2.241652 2.836781 13 H 3.868824 4.241496 2.168109 2.836781 2.241652 14 C 3.827065 3.827065 2.680090 3.392859 3.392859 15 H 4.729970 4.398859 3.411025 3.868824 4.241496 16 H 4.398859 4.729970 3.411025 4.241496 3.868824 11 12 13 14 15 11 C 0.000000 12 H 1.095114 0.000000 13 H 1.095114 1.738482 0.000000 14 C 1.552997 2.159712 2.159712 0.000000 15 H 2.182693 2.259886 2.851240 1.100041 0.000000 16 H 2.182693 2.851240 2.259886 1.100041 1.738577 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C6H2),X(H8)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.666313 1.333004 2 6 0 0.000000 -0.666313 1.333004 3 1 0 0.000000 1.198194 2.284382 4 1 0 0.000000 -1.198194 2.284382 5 6 0 0.000000 -1.527252 0.103554 6 1 0 0.869289 -2.199430 0.154592 7 1 0 -0.869289 -2.199430 0.154592 8 6 0 0.000000 -0.780991 -1.258391 9 1 0 -0.869241 -1.120826 -1.831283 10 1 0 0.869241 -1.120826 -1.831283 11 6 0 0.000000 0.780991 -1.258391 12 1 0 -0.869241 1.120826 -1.831283 13 1 0 0.869241 1.120826 -1.831283 14 6 0 0.000000 1.527252 0.103554 15 1 0 -0.869289 2.199430 0.154592 16 1 0 0.869289 2.199430 0.154592 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5496962 4.4012649 2.3646667 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A1 symmetry. There are 16 symmetry adapted cartesian basis functions of A2 symmetry. There are 16 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 39 symmetry adapted basis functions of A1 symmetry. There are 16 symmetry adapted basis functions of A2 symmetry. There are 16 symmetry adapted basis functions of B1 symmetry. There are 39 symmetry adapted basis functions of B2 symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.8732322394 Hartrees. NAtoms= 16 NActive= 16 NUniq= 6 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.67D-03 NBF= 39 16 16 39 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 39 16 16 39 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\DIES ALDER\Product\ptfcycloopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=23527210. 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(RB3LYP) = -234.632898995 A.U. after 4 cycles NFock= 4 Conv=0.86D-08 -V/T= 2.0103 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 0.000000000 0.000003387 -0.000004155 2 6 0.000000000 -0.000003387 -0.000004155 3 1 0.000000000 0.000000332 0.000002023 4 1 0.000000000 -0.000000332 0.000002023 5 6 0.000000000 -0.000002188 0.000005518 6 1 0.000000272 0.000000173 -0.000000909 7 1 -0.000000272 0.000000173 -0.000000909 8 6 0.000000000 0.000002143 -0.000002053 9 1 -0.000000333 -0.000000815 0.000000242 10 1 0.000000333 -0.000000815 0.000000242 11 6 0.000000000 -0.000002143 -0.000002053 12 1 -0.000000333 0.000000815 0.000000242 13 1 0.000000333 0.000000815 0.000000242 14 6 0.000000000 0.000002188 0.000005518 15 1 -0.000000272 -0.000000173 -0.000000909 16 1 0.000000272 -0.000000173 -0.000000909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005518 RMS 0.000001832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003763 RMS 0.000000816 Search for a local minimum. Step number 6 out of a maximum of 99 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= -3.60D-09 DEPred=-2.95D-09 R= 1.22D+00 Trust test= 1.22D+00 RLast= 2.35D-04 DXMaxT set to 3.10D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00244 0.00414 0.01272 0.01396 0.01916 Eigenvalues --- 0.02471 0.02718 0.03110 0.03605 0.04619 Eigenvalues --- 0.04640 0.04925 0.05521 0.08804 0.08826 Eigenvalues --- 0.09326 0.10056 0.10159 0.10765 0.12451 Eigenvalues --- 0.12980 0.13761 0.16000 0.21566 0.21970 Eigenvalues --- 0.21995 0.24565 0.26583 0.29283 0.31282 Eigenvalues --- 0.31283 0.34681 0.35230 0.35230 0.35230 Eigenvalues --- 0.35670 0.35686 0.35686 0.35686 0.36514 Eigenvalues --- 0.37048 0.64055 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.32351324D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.25045 -0.23906 -0.01509 0.00471 -0.00101 Iteration 1 RMS(Cart)= 0.00000552 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.69D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51830 0.00000 0.00000 0.00001 0.00001 2.51831 R2 2.05973 0.00000 0.00000 0.00000 0.00001 2.05974 R3 2.83633 0.00000 -0.00001 0.00000 -0.00001 2.83632 R4 2.05973 0.00000 0.00000 0.00000 0.00001 2.05974 R5 2.83633 0.00000 -0.00001 0.00000 -0.00001 2.83632 R6 2.07878 0.00000 0.00000 0.00000 0.00000 2.07878 R7 2.07878 0.00000 0.00000 0.00000 0.00000 2.07878 R8 2.93474 0.00000 0.00001 0.00001 0.00001 2.93475 R9 2.06946 0.00000 0.00000 0.00000 0.00000 2.06947 R10 2.06946 0.00000 0.00000 0.00000 0.00000 2.06947 R11 2.95172 0.00000 0.00001 0.00000 0.00000 2.95172 R12 2.06946 0.00000 0.00000 0.00000 0.00000 2.06947 R13 2.06946 0.00000 0.00000 0.00000 0.00000 2.06947 R14 2.93474 0.00000 0.00001 0.00001 0.00001 2.93475 R15 2.07878 0.00000 0.00000 0.00000 0.00000 2.07878 R16 2.07878 0.00000 0.00000 0.00000 0.00000 2.07878 A1 2.08057 0.00000 -0.00001 0.00000 -0.00001 2.08056 A2 2.18170 0.00000 0.00000 0.00000 0.00001 2.18170 A3 2.02092 0.00000 0.00001 0.00000 0.00001 2.02092 A4 2.08057 0.00000 -0.00001 0.00000 -0.00001 2.08056 A5 2.18170 0.00000 0.00000 0.00000 0.00001 2.18170 A6 2.02092 0.00000 0.00001 0.00000 0.00001 2.02092 A7 1.88862 0.00000 0.00001 0.00000 0.00001 1.88863 A8 1.88862 0.00000 0.00001 0.00000 0.00001 1.88863 A9 2.02943 0.00000 0.00000 0.00000 -0.00001 2.02942 A10 1.82238 0.00000 0.00001 0.00000 0.00001 1.82238 A11 1.91167 0.00000 -0.00001 0.00000 -0.00001 1.91167 A12 1.91167 0.00000 -0.00001 0.00000 -0.00001 1.91167 A13 1.88563 0.00000 -0.00001 0.00000 -0.00001 1.88563 A14 1.88563 0.00000 -0.00001 0.00000 -0.00001 1.88563 A15 2.07205 0.00000 0.00000 0.00000 0.00000 2.07206 A16 1.83388 0.00000 0.00001 -0.00001 0.00000 1.83389 A17 1.88633 0.00000 0.00000 0.00000 0.00000 1.88633 A18 1.88633 0.00000 0.00000 0.00000 0.00000 1.88633 A19 1.88633 0.00000 0.00000 0.00000 0.00000 1.88633 A20 1.88633 0.00000 0.00000 0.00000 0.00000 1.88633 A21 2.07205 0.00000 0.00000 0.00000 0.00000 2.07206 A22 1.83388 0.00000 0.00001 -0.00001 0.00000 1.83389 A23 1.88563 0.00000 -0.00001 0.00000 -0.00001 1.88563 A24 1.88563 0.00000 -0.00001 0.00000 -0.00001 1.88563 A25 2.02943 0.00000 0.00000 0.00000 -0.00001 2.02942 A26 1.88862 0.00000 0.00001 0.00000 0.00001 1.88863 A27 1.88862 0.00000 0.00001 0.00000 0.00001 1.88863 A28 1.91167 0.00000 -0.00001 0.00000 -0.00001 1.91167 A29 1.91167 0.00000 -0.00001 0.00000 -0.00001 1.91167 A30 1.82238 0.00000 0.00001 0.00000 0.00001 1.82238 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.15908 0.00000 -0.00001 0.00000 -0.00001 2.15907 D7 -2.15908 0.00000 0.00001 0.00000 0.00001 -2.15907 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -0.98251 0.00000 -0.00001 0.00000 -0.00001 -0.98252 D10 0.98251 0.00000 0.00001 0.00000 0.00001 0.98252 D11 2.15908 0.00000 -0.00001 0.00000 -0.00001 2.15907 D12 -2.15908 0.00000 0.00001 0.00000 0.00001 -2.15907 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -0.98251 0.00000 -0.00001 0.00000 -0.00001 -0.98252 D15 0.98251 0.00000 0.00001 0.00000 0.00001 0.98252 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -2.15387 0.00000 0.00000 0.00000 0.00000 -2.15387 D18 2.15387 0.00000 0.00000 0.00000 0.00000 2.15387 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 1.98221 0.00000 0.00000 0.00000 0.00000 1.98221 D21 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D22 -2.14711 0.00000 0.00000 0.00000 0.00000 -2.14711 D23 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D24 -1.98221 0.00000 0.00000 0.00000 0.00000 -1.98221 D25 2.14711 0.00000 0.00000 0.00000 0.00000 2.14711 D26 -2.15352 0.00000 0.00001 0.00000 0.00000 -2.15352 D27 2.15352 0.00000 -0.00001 0.00000 0.00000 2.15352 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -1.97614 0.00000 -0.00001 0.00001 -0.00001 -1.97615 D31 2.15352 0.00000 -0.00001 0.00000 0.00000 2.15352 D32 1.97614 0.00000 0.00001 -0.00001 0.00001 1.97615 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.15352 0.00000 0.00001 0.00000 0.00000 -2.15352 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.14711 0.00000 0.00000 0.00000 0.00000 -2.14711 D37 2.14711 0.00000 0.00000 0.00000 0.00000 2.14711 D38 2.15387 0.00000 0.00000 0.00000 0.00000 2.15387 D39 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D40 -1.98221 0.00000 0.00000 0.00000 0.00000 -1.98221 D41 -2.15387 0.00000 0.00000 0.00000 0.00000 -2.15387 D42 1.98221 0.00000 0.00000 0.00000 0.00000 1.98221 D43 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000017 0.000060 YES RMS Displacement 0.000006 0.000040 YES Predicted change in Energy=-1.695290D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3326 -DE/DX = 0.0 ! ! R2 R(1,3) 1.09 -DE/DX = 0.0 ! ! R3 R(1,14) 1.5009 -DE/DX = 0.0 ! ! R4 R(2,4) 1.09 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5009 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1 -DE/DX = 0.0 ! ! R7 R(5,7) 1.1 -DE/DX = 0.0 ! ! R8 R(5,8) 1.553 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0951 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0951 -DE/DX = 0.0 ! ! R11 R(8,11) 1.562 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0951 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0951 -DE/DX = 0.0 ! ! R14 R(11,14) 1.553 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.208 -DE/DX = 0.0 ! ! A2 A(2,1,14) 125.0021 -DE/DX = 0.0 ! ! A3 A(3,1,14) 115.7899 -DE/DX = 0.0 ! ! A4 A(1,2,4) 119.208 -DE/DX = 0.0 ! ! A5 A(1,2,5) 125.0021 -DE/DX = 0.0 ! ! A6 A(4,2,5) 115.7899 -DE/DX = 0.0 ! ! A7 A(2,5,6) 108.2098 -DE/DX = 0.0 ! ! A8 A(2,5,7) 108.2098 -DE/DX = 0.0 ! ! A9 A(2,5,8) 116.2779 -DE/DX = 0.0 ! ! A10 A(6,5,7) 104.4146 -DE/DX = 0.0 ! ! A11 A(6,5,8) 109.5309 -DE/DX = 0.0 ! ! A12 A(7,5,8) 109.5309 -DE/DX = 0.0 ! ! A13 A(5,8,9) 108.0388 -DE/DX = 0.0 ! ! A14 A(5,8,10) 108.0388 -DE/DX = 0.0 ! ! A15 A(5,8,11) 118.72 -DE/DX = 0.0 ! ! A16 A(9,8,10) 105.0738 -DE/DX = 0.0 ! ! A17 A(9,8,11) 108.0785 -DE/DX = 0.0 ! ! A18 A(10,8,11) 108.0785 -DE/DX = 0.0 ! ! A19 A(8,11,12) 108.0785 -DE/DX = 0.0 ! ! A20 A(8,11,13) 108.0785 -DE/DX = 0.0 ! ! A21 A(8,11,14) 118.72 -DE/DX = 0.0 ! ! A22 A(12,11,13) 105.0738 -DE/DX = 0.0 ! ! A23 A(12,11,14) 108.0388 -DE/DX = 0.0 ! ! A24 A(13,11,14) 108.0388 -DE/DX = 0.0 ! ! A25 A(1,14,11) 116.2779 -DE/DX = 0.0 ! ! A26 A(1,14,15) 108.2098 -DE/DX = 0.0 ! ! A27 A(1,14,16) 108.2098 -DE/DX = 0.0 ! ! A28 A(11,14,15) 109.5309 -DE/DX = 0.0 ! ! A29 A(11,14,16) 109.5309 -DE/DX = 0.0 ! ! A30 A(15,14,16) 104.4146 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 180.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,4) 180.0 -DE/DX = 0.0 ! ! D4 D(14,1,2,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,14,11) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,14,15) 123.7061 -DE/DX = 0.0 ! ! D7 D(2,1,14,16) -123.7061 -DE/DX = 0.0 ! ! D8 D(3,1,14,11) 180.0 -DE/DX = 0.0 ! ! D9 D(3,1,14,15) -56.2939 -DE/DX = 0.0 ! ! D10 D(3,1,14,16) 56.2939 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) 123.7061 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) -123.7061 -DE/DX = 0.0 ! ! D13 D(1,2,5,8) 0.0 -DE/DX = 0.0 ! ! D14 D(4,2,5,6) -56.2939 -DE/DX = 0.0 ! ! D15 D(4,2,5,7) 56.2939 -DE/DX = 0.0 ! ! D16 D(4,2,5,8) 180.0 -DE/DX = 0.0 ! ! D17 D(2,5,8,9) -123.4074 -DE/DX = 0.0 ! ! D18 D(2,5,8,10) 123.4074 -DE/DX = 0.0 ! ! D19 D(2,5,8,11) 0.0 -DE/DX = 0.0 ! ! D20 D(6,5,8,9) 113.5723 -DE/DX = 0.0 ! ! D21 D(6,5,8,10) 0.3871 -DE/DX = 0.0 ! ! D22 D(6,5,8,11) -123.0203 -DE/DX = 0.0 ! ! D23 D(7,5,8,9) -0.3871 -DE/DX = 0.0 ! ! D24 D(7,5,8,10) -113.5723 -DE/DX = 0.0 ! ! D25 D(7,5,8,11) 123.0203 -DE/DX = 0.0 ! ! D26 D(5,8,11,12) -123.3878 -DE/DX = 0.0 ! ! D27 D(5,8,11,13) 123.3878 -DE/DX = 0.0 ! ! D28 D(5,8,11,14) 0.0 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) 0.0 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) -113.2245 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) 123.3878 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) 113.2245 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) 0.0 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) -123.3878 -DE/DX = 0.0 ! ! D35 D(8,11,14,1) 0.0 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) -123.0203 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) 123.0203 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) 123.4074 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 0.3871 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -113.5723 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) -123.4074 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 113.5723 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -0.3871 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.666313 1.333714 2 6 0 0.000000 -0.666313 1.333714 3 1 0 0.000000 1.198194 2.285093 4 1 0 0.000000 -1.198194 2.285093 5 6 0 0.000000 -1.527252 0.104264 6 1 0 0.869289 -2.199430 0.155302 7 1 0 -0.869289 -2.199430 0.155302 8 6 0 0.000000 -0.780991 -1.257681 9 1 0 -0.869241 -1.120826 -1.830573 10 1 0 0.869241 -1.120826 -1.830573 11 6 0 0.000000 0.780991 -1.257681 12 1 0 -0.869241 1.120826 -1.830573 13 1 0 0.869241 1.120826 -1.830573 14 6 0 0.000000 1.527252 0.104264 15 1 0 -0.869289 2.199430 0.155302 16 1 0 0.869289 2.199430 0.155302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332627 0.000000 3 H 1.089962 2.093206 0.000000 4 H 2.093206 1.089962 2.396388 0.000000 5 C 2.514613 1.500921 3.490569 2.205514 0.000000 6 H 3.218199 2.120086 4.103111 2.508813 1.100041 7 H 3.218199 2.120086 4.103111 2.508813 1.100041 8 C 2.968167 2.593931 4.058130 3.567254 1.552997 9 H 3.736598 3.312835 4.803347 4.207169 2.159712 10 H 3.736598 3.312835 4.803347 4.207169 2.159712 11 C 2.593931 2.968167 3.567254 4.058130 2.680090 12 H 3.312835 3.736598 4.207169 4.803347 3.392859 13 H 3.312835 3.736598 4.207169 4.803347 3.392859 14 C 1.500921 2.514613 2.205514 3.490569 3.054504 15 H 2.120086 3.218199 2.508813 4.103111 3.827065 16 H 2.120086 3.218199 2.508813 4.103111 3.827065 6 7 8 9 10 6 H 0.000000 7 H 1.738577 0.000000 8 C 2.182693 2.182693 0.000000 9 H 2.851240 2.259886 1.095114 0.000000 10 H 2.259886 2.851240 1.095114 1.738482 0.000000 11 C 3.411025 3.411025 1.561982 2.168109 2.168109 12 H 4.241496 3.868824 2.168109 2.241652 2.836781 13 H 3.868824 4.241496 2.168109 2.836781 2.241652 14 C 3.827065 3.827065 2.680090 3.392859 3.392859 15 H 4.729970 4.398859 3.411025 3.868824 4.241496 16 H 4.398859 4.729970 3.411025 4.241496 3.868824 11 12 13 14 15 11 C 0.000000 12 H 1.095114 0.000000 13 H 1.095114 1.738482 0.000000 14 C 1.552997 2.159712 2.159712 0.000000 15 H 2.182693 2.259886 2.851240 1.100041 0.000000 16 H 2.182693 2.851240 2.259886 1.100041 1.738577 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C6H2),X(H8)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.666313 1.333004 2 6 0 0.000000 -0.666313 1.333004 3 1 0 0.000000 1.198194 2.284382 4 1 0 0.000000 -1.198194 2.284382 5 6 0 0.000000 -1.527252 0.103554 6 1 0 0.869289 -2.199430 0.154592 7 1 0 -0.869289 -2.199430 0.154592 8 6 0 0.000000 -0.780991 -1.258391 9 1 0 -0.869241 -1.120826 -1.831283 10 1 0 0.869241 -1.120826 -1.831283 11 6 0 0.000000 0.780991 -1.258391 12 1 0 -0.869241 1.120826 -1.831283 13 1 0 0.869241 1.120826 -1.831283 14 6 0 0.000000 1.527252 0.103554 15 1 0 -0.869289 2.199430 0.154592 16 1 0 0.869289 2.199430 0.154592 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5496962 4.4012649 2.3646667 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (B1) Virtual (A2) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (B1) (B2) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (B2) (B1) (B2) (B1) (A1) (A1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (A2) (A1) (B2) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.17980 -10.17980 -10.17817 -10.17800 -10.17211 Alpha occ. eigenvalues -- -10.17123 -0.81337 -0.73528 -0.73210 -0.61627 Alpha occ. eigenvalues -- -0.59473 -0.47866 -0.47821 -0.46442 -0.41766 Alpha occ. eigenvalues -- -0.40434 -0.37573 -0.37306 -0.36587 -0.31489 Alpha occ. eigenvalues -- -0.30675 -0.30122 -0.22938 Alpha virt. eigenvalues -- 0.04331 0.08126 0.10287 0.12701 0.13512 Alpha virt. eigenvalues -- 0.16047 0.16373 0.16508 0.20936 0.21509 Alpha virt. eigenvalues -- 0.21895 0.24225 0.25649 0.27343 0.28487 Alpha virt. eigenvalues -- 0.41512 0.50251 0.50311 0.50602 0.53360 Alpha virt. eigenvalues -- 0.59276 0.62088 0.62616 0.65880 0.66203 Alpha virt. eigenvalues -- 0.66335 0.68449 0.69155 0.69313 0.75359 Alpha virt. eigenvalues -- 0.75822 0.78513 0.80858 0.84478 0.87077 Alpha virt. eigenvalues -- 0.88774 0.88788 0.88792 0.91816 0.92565 Alpha virt. eigenvalues -- 0.92980 0.93650 0.96995 0.97607 1.11444 Alpha virt. eigenvalues -- 1.13075 1.13325 1.25162 1.27610 1.43135 Alpha virt. eigenvalues -- 1.50891 1.51202 1.56527 1.69423 1.70116 Alpha virt. eigenvalues -- 1.75787 1.83295 1.83975 1.88417 1.92459 Alpha virt. eigenvalues -- 1.94587 2.02738 2.04332 2.09482 2.11844 Alpha virt. eigenvalues -- 2.14674 2.14728 2.20401 2.25566 2.31491 Alpha virt. eigenvalues -- 2.31682 2.35381 2.52596 2.52872 2.53737 Alpha virt. eigenvalues -- 2.56088 2.61556 2.61657 2.65922 2.94037 Alpha virt. eigenvalues -- 3.07807 4.06948 4.20375 4.23014 4.40802 Alpha virt. eigenvalues -- 4.44210 4.69692 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.827500 0.722929 0.361538 -0.040556 -0.032871 -0.000693 2 C 0.722929 4.827500 -0.040556 0.361538 0.381593 -0.035878 3 H 0.361538 -0.040556 0.623975 -0.010992 0.006939 -0.000170 4 H -0.040556 0.361538 -0.010992 0.623975 -0.057921 -0.000913 5 C -0.032871 0.381593 0.006939 -0.057921 5.036480 0.369331 6 H -0.000693 -0.035878 -0.000170 -0.000913 0.369331 0.606973 7 H -0.000693 -0.035878 -0.000170 -0.000913 0.369331 -0.043932 8 C -0.012298 -0.035599 -0.000043 0.004684 0.356585 -0.034477 9 H 0.000616 0.001418 0.000006 -0.000133 -0.033880 0.004113 10 H 0.000616 0.001418 0.000006 -0.000133 -0.033880 -0.010912 11 C -0.035599 -0.012298 0.004684 -0.000043 -0.032894 0.002164 12 H 0.001418 0.000616 -0.000133 0.000006 0.002351 -0.000115 13 H 0.001418 0.000616 -0.000133 0.000006 0.002351 -0.000034 14 C 0.381593 -0.032871 -0.057921 0.006939 -0.029266 0.000644 15 H -0.035878 -0.000693 -0.000913 -0.000170 0.000644 -0.000025 16 H -0.035878 -0.000693 -0.000913 -0.000170 0.000644 0.000074 7 8 9 10 11 12 1 C -0.000693 -0.012298 0.000616 0.000616 -0.035599 0.001418 2 C -0.035878 -0.035599 0.001418 0.001418 -0.012298 0.000616 3 H -0.000170 -0.000043 0.000006 0.000006 0.004684 -0.000133 4 H -0.000913 0.004684 -0.000133 -0.000133 -0.000043 0.000006 5 C 0.369331 0.356585 -0.033880 -0.033880 -0.032894 0.002351 6 H -0.043932 -0.034477 0.004113 -0.010912 0.002164 -0.000115 7 H 0.606973 -0.034477 -0.010912 0.004113 0.002164 -0.000034 8 C -0.034477 4.996778 0.379547 0.379547 0.371298 -0.035783 9 H -0.010912 0.379547 0.602363 -0.040427 -0.035783 -0.012662 10 H 0.004113 0.379547 -0.040427 0.602363 -0.035783 0.004716 11 C 0.002164 0.371298 -0.035783 -0.035783 4.996778 0.379547 12 H -0.000034 -0.035783 -0.012662 0.004716 0.379547 0.602363 13 H -0.000115 -0.035783 0.004716 -0.012662 0.379547 -0.040427 14 C 0.000644 -0.032894 0.002351 0.002351 0.356585 -0.033880 15 H 0.000074 0.002164 -0.000034 -0.000115 -0.034477 -0.010912 16 H -0.000025 0.002164 -0.000115 -0.000034 -0.034477 0.004113 13 14 15 16 1 C 0.001418 0.381593 -0.035878 -0.035878 2 C 0.000616 -0.032871 -0.000693 -0.000693 3 H -0.000133 -0.057921 -0.000913 -0.000913 4 H 0.000006 0.006939 -0.000170 -0.000170 5 C 0.002351 -0.029266 0.000644 0.000644 6 H -0.000034 0.000644 -0.000025 0.000074 7 H -0.000115 0.000644 0.000074 -0.000025 8 C -0.035783 -0.032894 0.002164 0.002164 9 H 0.004716 0.002351 -0.000034 -0.000115 10 H -0.012662 0.002351 -0.000115 -0.000034 11 C 0.379547 0.356585 -0.034477 -0.034477 12 H -0.040427 -0.033880 -0.010912 0.004113 13 H 0.602363 -0.033880 0.004113 -0.010912 14 C -0.033880 5.036480 0.369331 0.369331 15 H 0.004113 0.369331 0.606973 -0.043932 16 H -0.010912 0.369331 -0.043932 0.606973 Mulliken charges: 1 1 C -0.103164 2 C -0.103164 3 H 0.114795 4 H 0.114795 5 C -0.305539 6 H 0.143849 7 H 0.143849 8 C -0.271416 9 H 0.138813 10 H 0.138813 11 C -0.271416 12 H 0.138813 13 H 0.138813 14 C -0.305539 15 H 0.143849 16 H 0.143849 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011631 2 C 0.011631 5 C -0.017842 8 C 0.006211 11 C 0.006211 14 C -0.017842 Electronic spatial extent (au): = 577.8558 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3496 Tot= 0.3496 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5945 YY= -36.5327 ZZ= -37.6854 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9903 YY= 1.0715 ZZ= -0.0812 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.3232 XYY= 0.0000 XXY= 0.0000 XXZ= -3.3103 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.6856 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -66.4920 YYYY= -370.8802 ZZZZ= -348.1930 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.9290 XXZZ= -71.6493 YYZZ= -118.4871 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.328732322394D+02 E-N=-1.008013395403D+03 KE= 2.322428056578D+02 Symmetry A1 KE= 1.135009495267D+02 Symmetry A2 KE= 4.125005967158D+00 Symmetry B1 KE= 5.957688727028D+00 Symmetry B2 KE= 1.086591614370D+02 1|1| IMPERIAL COLLEGE-CHWS-131|FOpt|RB3LYP|6-31G(d)|C6H10|PTF11|13-Feb -2014|0||# opt=tight freq b3lyp/6-31g(d) geom=connectivity int=ultrafi ne||Title Card Required||0,1|C,0.,0.6663134133,1.3337143008|C,0.,-0.66 63134133,1.3337143008|H,0.,1.198194138,2.2850927898|H,0.,-1.198194138, 2.2850927898|C,0.,-1.5272519962,0.1042641414|H,0.8692886902,-2.1994297 404,0.1553020829|H,-0.8692886902,-2.1994297404,0.1553020829|C,0.,-0.78 09912437,-1.2576805552|H,-0.8692412196,-1.1208261855,-1.8305729621|H,0 .8692412196,-1.1208261855,-1.8305729621|C,0.,0.7809912437,-1.257680555 2|H,-0.8692412196,1.1208261855,-1.8305729621|H,0.8692412196,1.12082618 55,-1.8305729621|C,0.,1.5272519962,0.1042641414|H,-0.8692886902,2.1994 297404,0.1553020829|H,0.8692886902,2.1994297404,0.1553020829||Version= EM64W-G09RevD.01|State=1-A1|HF=-234.632899|RMSD=8.638e-009|RMSF=1.832e -006|Dipole=0.,0.,-0.1375241|Quadrupole=-0.7362553,0.7966384,-0.060383 1,0.,0.,0.|PG=C02V [SGV(C6H2),X(H8)]||@ ART, GLORY, FREEDOM FAIL, BUT NATURE STILL IS FAIR. -- BYRON Job cpu time: 0 days 0 hours 1 minutes 11.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 13 12:14:55 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\DIES ALDER\Product\ptfcycloopt2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.6663134133,1.3337143008 C,0,0.,-0.6663134133,1.3337143008 H,0,0.,1.198194138,2.2850927898 H,0,0.,-1.198194138,2.2850927898 C,0,0.,-1.5272519962,0.1042641414 H,0,0.8692886902,-2.1994297404,0.1553020829 H,0,-0.8692886902,-2.1994297404,0.1553020829 C,0,0.,-0.7809912437,-1.2576805552 H,0,-0.8692412196,-1.1208261855,-1.8305729621 H,0,0.8692412196,-1.1208261855,-1.8305729621 C,0,0.,0.7809912437,-1.2576805552 H,0,-0.8692412196,1.1208261855,-1.8305729621 H,0,0.8692412196,1.1208261855,-1.8305729621 C,0,0.,1.5272519962,0.1042641414 H,0,-0.8692886902,2.1994297404,0.1553020829 H,0,0.8692886902,2.1994297404,0.1553020829 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3326 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.09 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.5009 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.09 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.5009 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.1 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.553 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0951 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0951 calculate D2E/DX2 analytically ! ! R11 R(8,11) 1.562 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0951 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0951 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.553 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.208 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 125.0021 calculate D2E/DX2 analytically ! ! A3 A(3,1,14) 115.7899 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 119.208 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 125.0021 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 115.7899 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 108.2098 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 108.2098 calculate D2E/DX2 analytically ! ! A9 A(2,5,8) 116.2779 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 104.4146 calculate D2E/DX2 analytically ! ! A11 A(6,5,8) 109.5309 calculate D2E/DX2 analytically ! ! A12 A(7,5,8) 109.5309 calculate D2E/DX2 analytically ! ! A13 A(5,8,9) 108.0388 calculate D2E/DX2 analytically ! ! A14 A(5,8,10) 108.0388 calculate D2E/DX2 analytically ! ! A15 A(5,8,11) 118.72 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 105.0738 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 108.0785 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 108.0785 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 108.0785 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 108.0785 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 118.72 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 105.0738 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 108.0388 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 108.0388 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 116.2779 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 108.2098 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 108.2098 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 109.5309 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 109.5309 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 104.4146 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,4) 180.0 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,14,11) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,14,15) 123.7061 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,16) -123.7061 calculate D2E/DX2 analytically ! ! D8 D(3,1,14,11) 180.0 calculate D2E/DX2 analytically ! ! D9 D(3,1,14,15) -56.2939 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,16) 56.2939 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) 123.7061 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) -123.7061 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,8) 0.0 calculate D2E/DX2 analytically ! ! D14 D(4,2,5,6) -56.2939 calculate D2E/DX2 analytically ! ! D15 D(4,2,5,7) 56.2939 calculate D2E/DX2 analytically ! ! D16 D(4,2,5,8) 180.0 calculate D2E/DX2 analytically ! ! D17 D(2,5,8,9) -123.4074 calculate D2E/DX2 analytically ! ! D18 D(2,5,8,10) 123.4074 calculate D2E/DX2 analytically ! ! D19 D(2,5,8,11) 0.0 calculate D2E/DX2 analytically ! ! D20 D(6,5,8,9) 113.5723 calculate D2E/DX2 analytically ! ! D21 D(6,5,8,10) 0.3871 calculate D2E/DX2 analytically ! ! D22 D(6,5,8,11) -123.0203 calculate D2E/DX2 analytically ! ! D23 D(7,5,8,9) -0.3871 calculate D2E/DX2 analytically ! ! D24 D(7,5,8,10) -113.5723 calculate D2E/DX2 analytically ! ! D25 D(7,5,8,11) 123.0203 calculate D2E/DX2 analytically ! ! D26 D(5,8,11,12) -123.3878 calculate D2E/DX2 analytically ! ! D27 D(5,8,11,13) 123.3878 calculate D2E/DX2 analytically ! ! D28 D(5,8,11,14) 0.0 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) 0.0 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) -113.2245 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) 123.3878 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) 113.2245 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) 0.0 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) -123.3878 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,1) 0.0 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) -123.0203 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) 123.0203 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,1) 123.4074 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 0.3871 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -113.5723 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,1) -123.4074 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 113.5723 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -0.3871 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.666313 1.333714 2 6 0 0.000000 -0.666313 1.333714 3 1 0 0.000000 1.198194 2.285093 4 1 0 0.000000 -1.198194 2.285093 5 6 0 0.000000 -1.527252 0.104264 6 1 0 0.869289 -2.199430 0.155302 7 1 0 -0.869289 -2.199430 0.155302 8 6 0 0.000000 -0.780991 -1.257681 9 1 0 -0.869241 -1.120826 -1.830573 10 1 0 0.869241 -1.120826 -1.830573 11 6 0 0.000000 0.780991 -1.257681 12 1 0 -0.869241 1.120826 -1.830573 13 1 0 0.869241 1.120826 -1.830573 14 6 0 0.000000 1.527252 0.104264 15 1 0 -0.869289 2.199430 0.155302 16 1 0 0.869289 2.199430 0.155302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332627 0.000000 3 H 1.089962 2.093206 0.000000 4 H 2.093206 1.089962 2.396388 0.000000 5 C 2.514613 1.500921 3.490569 2.205514 0.000000 6 H 3.218199 2.120086 4.103111 2.508813 1.100041 7 H 3.218199 2.120086 4.103111 2.508813 1.100041 8 C 2.968167 2.593931 4.058130 3.567254 1.552997 9 H 3.736598 3.312835 4.803347 4.207169 2.159712 10 H 3.736598 3.312835 4.803347 4.207169 2.159712 11 C 2.593931 2.968167 3.567254 4.058130 2.680090 12 H 3.312835 3.736598 4.207169 4.803347 3.392859 13 H 3.312835 3.736598 4.207169 4.803347 3.392859 14 C 1.500921 2.514613 2.205514 3.490569 3.054504 15 H 2.120086 3.218199 2.508813 4.103111 3.827065 16 H 2.120086 3.218199 2.508813 4.103111 3.827065 6 7 8 9 10 6 H 0.000000 7 H 1.738577 0.000000 8 C 2.182693 2.182693 0.000000 9 H 2.851240 2.259886 1.095114 0.000000 10 H 2.259886 2.851240 1.095114 1.738482 0.000000 11 C 3.411025 3.411025 1.561982 2.168109 2.168109 12 H 4.241496 3.868824 2.168109 2.241652 2.836781 13 H 3.868824 4.241496 2.168109 2.836781 2.241652 14 C 3.827065 3.827065 2.680090 3.392859 3.392859 15 H 4.729970 4.398859 3.411025 3.868824 4.241496 16 H 4.398859 4.729970 3.411025 4.241496 3.868824 11 12 13 14 15 11 C 0.000000 12 H 1.095114 0.000000 13 H 1.095114 1.738482 0.000000 14 C 1.552997 2.159712 2.159712 0.000000 15 H 2.182693 2.259886 2.851240 1.100041 0.000000 16 H 2.182693 2.851240 2.259886 1.100041 1.738577 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C6H2),X(H8)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.666313 1.333004 2 6 0 0.000000 -0.666313 1.333004 3 1 0 0.000000 1.198194 2.284382 4 1 0 0.000000 -1.198194 2.284382 5 6 0 0.000000 -1.527252 0.103554 6 1 0 0.869289 -2.199430 0.154592 7 1 0 -0.869289 -2.199430 0.154592 8 6 0 0.000000 -0.780991 -1.258391 9 1 0 -0.869241 -1.120826 -1.831283 10 1 0 0.869241 -1.120826 -1.831283 11 6 0 0.000000 0.780991 -1.258391 12 1 0 -0.869241 1.120826 -1.831283 13 1 0 0.869241 1.120826 -1.831283 14 6 0 0.000000 1.527252 0.103554 15 1 0 -0.869289 2.199430 0.154592 16 1 0 0.869289 2.199430 0.154592 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5496962 4.4012649 2.3646667 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A1 symmetry. There are 16 symmetry adapted cartesian basis functions of A2 symmetry. There are 16 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 39 symmetry adapted basis functions of A1 symmetry. There are 16 symmetry adapted basis functions of A2 symmetry. There are 16 symmetry adapted basis functions of B1 symmetry. There are 39 symmetry adapted basis functions of B2 symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.8732322394 Hartrees. NAtoms= 16 NActive= 16 NUniq= 6 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.67D-03 NBF= 39 16 16 39 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 39 16 16 39 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\DIES ALDER\Product\ptfcycloopt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (B1) Virtual (A2) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (B1) (B2) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (B2) (B1) (B2) (B1) (A1) (A1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (A2) (A1) (B2) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=23527210. 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(RB3LYP) = -234.632898995 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=23477134. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 21 vectors produced by pass 0 Test12= 9.53D-15 4.76D-09 XBig12= 6.43D+01 6.03D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 9.53D-15 4.76D-09 XBig12= 1.42D+01 1.39D+00. 21 vectors produced by pass 2 Test12= 9.53D-15 4.76D-09 XBig12= 1.95D-01 8.19D-02. 21 vectors produced by pass 3 Test12= 9.53D-15 4.76D-09 XBig12= 2.35D-03 1.02D-02. 21 vectors produced by pass 4 Test12= 9.53D-15 4.76D-09 XBig12= 7.13D-06 3.80D-04. 21 vectors produced by pass 5 Test12= 9.53D-15 4.76D-09 XBig12= 1.07D-08 1.82D-05. 5 vectors produced by pass 6 Test12= 9.53D-15 4.76D-09 XBig12= 1.14D-11 5.53D-07. 3 vectors produced by pass 7 Test12= 9.53D-15 4.76D-09 XBig12= 1.28D-14 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 1.46D-15 Solved reduced A of dimension 134 with 21 vectors. Isotropic polarizability for W= 0.000000 59.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (B1) Virtual (A2) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (B1) (B2) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (B2) (B1) (B2) (B1) (A1) (A1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (A2) (A1) (B2) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.17980 -10.17980 -10.17817 -10.17800 -10.17211 Alpha occ. eigenvalues -- -10.17123 -0.81337 -0.73528 -0.73210 -0.61627 Alpha occ. eigenvalues -- -0.59473 -0.47866 -0.47821 -0.46442 -0.41766 Alpha occ. eigenvalues -- -0.40434 -0.37573 -0.37306 -0.36587 -0.31489 Alpha occ. eigenvalues -- -0.30675 -0.30122 -0.22938 Alpha virt. eigenvalues -- 0.04331 0.08126 0.10287 0.12701 0.13512 Alpha virt. eigenvalues -- 0.16047 0.16373 0.16508 0.20936 0.21509 Alpha virt. eigenvalues -- 0.21895 0.24225 0.25649 0.27343 0.28487 Alpha virt. eigenvalues -- 0.41512 0.50251 0.50311 0.50602 0.53360 Alpha virt. eigenvalues -- 0.59276 0.62088 0.62616 0.65880 0.66203 Alpha virt. eigenvalues -- 0.66335 0.68449 0.69155 0.69313 0.75359 Alpha virt. eigenvalues -- 0.75822 0.78513 0.80858 0.84478 0.87077 Alpha virt. eigenvalues -- 0.88774 0.88788 0.88792 0.91816 0.92565 Alpha virt. eigenvalues -- 0.92980 0.93650 0.96995 0.97607 1.11444 Alpha virt. eigenvalues -- 1.13075 1.13325 1.25162 1.27610 1.43135 Alpha virt. eigenvalues -- 1.50891 1.51202 1.56527 1.69423 1.70116 Alpha virt. eigenvalues -- 1.75787 1.83295 1.83975 1.88417 1.92459 Alpha virt. eigenvalues -- 1.94587 2.02738 2.04332 2.09482 2.11844 Alpha virt. eigenvalues -- 2.14674 2.14728 2.20401 2.25566 2.31491 Alpha virt. eigenvalues -- 2.31682 2.35381 2.52596 2.52872 2.53737 Alpha virt. eigenvalues -- 2.56088 2.61556 2.61657 2.65922 2.94037 Alpha virt. eigenvalues -- 3.07807 4.06948 4.20375 4.23014 4.40802 Alpha virt. eigenvalues -- 4.44210 4.69692 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.827500 0.722929 0.361538 -0.040556 -0.032871 -0.000693 2 C 0.722929 4.827500 -0.040556 0.361538 0.381593 -0.035878 3 H 0.361538 -0.040556 0.623975 -0.010992 0.006939 -0.000170 4 H -0.040556 0.361538 -0.010992 0.623975 -0.057921 -0.000913 5 C -0.032871 0.381593 0.006939 -0.057921 5.036481 0.369331 6 H -0.000693 -0.035878 -0.000170 -0.000913 0.369331 0.606973 7 H -0.000693 -0.035878 -0.000170 -0.000913 0.369331 -0.043932 8 C -0.012298 -0.035599 -0.000043 0.004684 0.356585 -0.034477 9 H 0.000616 0.001418 0.000006 -0.000133 -0.033880 0.004113 10 H 0.000616 0.001418 0.000006 -0.000133 -0.033880 -0.010912 11 C -0.035599 -0.012298 0.004684 -0.000043 -0.032894 0.002164 12 H 0.001418 0.000616 -0.000133 0.000006 0.002351 -0.000115 13 H 0.001418 0.000616 -0.000133 0.000006 0.002351 -0.000034 14 C 0.381593 -0.032871 -0.057921 0.006939 -0.029266 0.000644 15 H -0.035878 -0.000693 -0.000913 -0.000170 0.000644 -0.000025 16 H -0.035878 -0.000693 -0.000913 -0.000170 0.000644 0.000074 7 8 9 10 11 12 1 C -0.000693 -0.012298 0.000616 0.000616 -0.035599 0.001418 2 C -0.035878 -0.035599 0.001418 0.001418 -0.012298 0.000616 3 H -0.000170 -0.000043 0.000006 0.000006 0.004684 -0.000133 4 H -0.000913 0.004684 -0.000133 -0.000133 -0.000043 0.000006 5 C 0.369331 0.356585 -0.033880 -0.033880 -0.032894 0.002351 6 H -0.043932 -0.034477 0.004113 -0.010912 0.002164 -0.000115 7 H 0.606973 -0.034477 -0.010912 0.004113 0.002164 -0.000034 8 C -0.034477 4.996778 0.379547 0.379547 0.371298 -0.035783 9 H -0.010912 0.379547 0.602363 -0.040427 -0.035783 -0.012662 10 H 0.004113 0.379547 -0.040427 0.602363 -0.035783 0.004716 11 C 0.002164 0.371298 -0.035783 -0.035783 4.996778 0.379547 12 H -0.000034 -0.035783 -0.012662 0.004716 0.379547 0.602363 13 H -0.000115 -0.035783 0.004716 -0.012662 0.379547 -0.040427 14 C 0.000644 -0.032894 0.002351 0.002351 0.356585 -0.033880 15 H 0.000074 0.002164 -0.000034 -0.000115 -0.034477 -0.010912 16 H -0.000025 0.002164 -0.000115 -0.000034 -0.034477 0.004113 13 14 15 16 1 C 0.001418 0.381593 -0.035878 -0.035878 2 C 0.000616 -0.032871 -0.000693 -0.000693 3 H -0.000133 -0.057921 -0.000913 -0.000913 4 H 0.000006 0.006939 -0.000170 -0.000170 5 C 0.002351 -0.029266 0.000644 0.000644 6 H -0.000034 0.000644 -0.000025 0.000074 7 H -0.000115 0.000644 0.000074 -0.000025 8 C -0.035783 -0.032894 0.002164 0.002164 9 H 0.004716 0.002351 -0.000034 -0.000115 10 H -0.012662 0.002351 -0.000115 -0.000034 11 C 0.379547 0.356585 -0.034477 -0.034477 12 H -0.040427 -0.033880 -0.010912 0.004113 13 H 0.602363 -0.033880 0.004113 -0.010912 14 C -0.033880 5.036481 0.369331 0.369331 15 H 0.004113 0.369331 0.606973 -0.043932 16 H -0.010912 0.369331 -0.043932 0.606973 Mulliken charges: 1 1 C -0.103164 2 C -0.103164 3 H 0.114795 4 H 0.114795 5 C -0.305539 6 H 0.143849 7 H 0.143849 8 C -0.271416 9 H 0.138813 10 H 0.138813 11 C -0.271416 12 H 0.138813 13 H 0.138813 14 C -0.305539 15 H 0.143849 16 H 0.143849 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011631 2 C 0.011631 5 C -0.017842 8 C 0.006211 11 C 0.006211 14 C -0.017842 APT charges: 1 1 C 0.014962 2 C 0.014962 3 H -0.020756 4 H -0.020756 5 C 0.111081 6 H -0.056763 7 H -0.056763 8 C 0.110337 9 H -0.051049 10 H -0.051049 11 C 0.110337 12 H -0.051049 13 H -0.051049 14 C 0.111081 15 H -0.056763 16 H -0.056763 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.005794 2 C -0.005794 5 C -0.002445 8 C 0.008238 11 C 0.008238 14 C -0.002445 Electronic spatial extent (au): = 577.8558 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3496 Tot= 0.3496 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5945 YY= -36.5327 ZZ= -37.6854 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9903 YY= 1.0715 ZZ= -0.0812 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.3232 XYY= 0.0000 XXY= 0.0000 XXZ= -3.3103 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.6856 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -66.4920 YYYY= -370.8802 ZZZZ= -348.1930 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.9290 XXZZ= -71.6493 YYZZ= -118.4871 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.328732322394D+02 E-N=-1.008013397086D+03 KE= 2.322428061280D+02 Symmetry A1 KE= 1.135009496846D+02 Symmetry A2 KE= 4.125006036595D+00 Symmetry B1 KE= 5.957688809051D+00 Symmetry B2 KE= 1.086591615978D+02 Exact polarizability: 44.094 0.000 72.606 0.000 0.000 60.320 Approx polarizability: 64.774 0.000 105.653 0.000 0.000 75.846 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -262.8960 -133.2036 -8.8995 -0.0008 -0.0006 0.0002 Low frequencies --- 3.2331 3.3492 361.9719 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.8323007 0.8331702 0.4120535 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 B1 A2 Frequencies -- -262.8958 -133.2032 361.9718 Red. masses -- 1.5328 1.6987 2.2272 Frc consts -- 0.0624 0.0178 0.1719 IR Inten -- 0.0000 0.2756 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.09 0.00 0.00 0.23 0.00 0.00 2 6 0.01 0.00 0.00 0.09 0.00 0.00 -0.23 0.00 0.00 3 1 -0.03 0.00 0.00 0.22 0.00 0.00 0.38 0.00 0.00 4 1 0.03 0.00 0.00 0.22 0.00 0.00 -0.38 0.00 0.00 5 6 0.07 0.00 0.00 -0.14 0.00 0.00 0.02 0.00 0.00 6 1 0.17 0.13 -0.04 -0.33 -0.24 -0.01 0.23 0.27 0.13 7 1 0.17 -0.13 0.04 -0.33 0.24 0.01 0.23 -0.27 -0.13 8 6 -0.14 0.00 0.00 0.06 0.00 0.00 0.03 0.00 0.00 9 1 -0.35 0.15 0.23 0.16 -0.02 -0.14 0.05 -0.03 -0.02 10 1 -0.35 -0.15 -0.23 0.16 0.02 0.14 0.05 0.03 0.02 11 6 0.14 0.00 0.00 0.06 0.00 0.00 -0.03 0.00 0.00 12 1 0.35 0.15 -0.23 0.16 0.02 -0.14 -0.05 -0.03 0.02 13 1 0.35 -0.15 0.23 0.16 -0.02 0.14 -0.05 0.03 -0.02 14 6 -0.07 0.00 0.00 -0.14 0.00 0.00 -0.02 0.00 0.00 15 1 -0.17 -0.13 -0.04 -0.33 -0.24 0.01 -0.23 -0.27 0.13 16 1 -0.17 0.13 0.04 -0.33 0.24 -0.01 -0.23 0.27 -0.13 4 5 6 A1 B2 B1 Frequencies -- 509.7702 522.3590 656.0122 Red. masses -- 5.6956 5.9280 1.0777 Frc consts -- 0.8720 0.9530 0.2733 IR Inten -- 0.0107 0.5945 30.3422 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.25 0.00 0.20 0.20 -0.04 0.00 0.00 2 6 0.00 0.02 0.25 0.00 0.20 -0.20 -0.04 0.00 0.00 3 1 0.00 0.22 0.11 0.00 0.02 0.30 0.54 0.00 0.00 4 1 0.00 -0.22 0.11 0.00 0.02 -0.30 0.54 0.00 0.00 5 6 0.00 0.32 -0.01 0.00 0.05 -0.17 -0.04 0.00 0.00 6 1 -0.02 0.30 -0.05 -0.01 0.06 0.02 0.14 0.23 0.06 7 1 0.02 0.30 -0.05 0.01 0.06 0.02 0.14 -0.23 -0.06 8 6 0.00 0.06 -0.21 0.00 -0.24 -0.22 -0.01 0.00 0.00 9 1 -0.01 -0.06 -0.14 -0.02 -0.17 -0.24 0.09 -0.05 -0.12 10 1 0.01 -0.06 -0.14 0.02 -0.17 -0.24 0.09 0.05 0.12 11 6 0.00 -0.06 -0.21 0.00 -0.24 0.22 -0.01 0.00 0.00 12 1 -0.01 0.06 -0.14 0.02 -0.17 0.24 0.09 0.05 -0.12 13 1 0.01 0.06 -0.14 -0.02 -0.17 0.24 0.09 -0.05 0.12 14 6 0.00 -0.32 -0.01 0.00 0.05 0.17 -0.04 0.00 0.00 15 1 0.02 -0.30 -0.05 -0.01 0.06 -0.02 0.14 0.23 -0.06 16 1 -0.02 -0.30 -0.05 0.01 0.06 -0.02 0.14 -0.23 0.06 7 8 9 B1 A1 A2 Frequencies -- 758.1767 781.8730 829.3383 Red. masses -- 1.1517 4.8162 1.3116 Frc consts -- 0.3901 1.7347 0.5315 IR Inten -- 0.5267 0.0836 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 0.00 -0.03 -0.16 0.05 0.00 0.00 2 6 0.04 0.00 0.00 0.00 0.03 -0.16 -0.05 0.00 0.00 3 1 -0.28 0.00 0.00 0.00 0.03 -0.20 0.17 0.00 0.00 4 1 -0.28 0.00 0.00 0.00 -0.03 -0.20 -0.17 0.00 0.00 5 6 0.01 0.00 0.00 0.00 0.23 -0.08 0.08 0.00 0.00 6 1 0.07 0.07 -0.12 -0.01 0.22 -0.13 -0.17 -0.30 0.12 7 1 0.07 -0.07 0.12 0.01 0.22 -0.13 -0.17 0.30 -0.12 8 6 -0.07 0.00 0.00 0.00 0.18 0.24 0.08 0.00 0.00 9 1 0.21 -0.24 -0.29 0.02 0.19 0.21 -0.12 0.01 0.29 10 1 0.21 0.24 0.29 -0.02 0.19 0.21 -0.12 -0.01 -0.29 11 6 -0.07 0.00 0.00 0.00 -0.18 0.24 -0.08 0.00 0.00 12 1 0.21 0.24 -0.29 0.02 -0.19 0.21 0.12 0.01 -0.29 13 1 0.21 -0.24 0.29 -0.02 -0.19 0.21 0.12 -0.01 0.29 14 6 0.01 0.00 0.00 0.00 -0.23 -0.08 -0.08 0.00 0.00 15 1 0.07 0.07 0.12 0.01 -0.22 -0.13 0.17 0.30 0.12 16 1 0.07 -0.07 -0.12 -0.01 -0.22 -0.13 0.17 -0.30 -0.12 10 11 12 B2 A1 B2 Frequencies -- 882.9975 929.7154 930.0600 Red. masses -- 2.6965 2.7170 5.6849 Frc consts -- 1.2387 1.3837 2.8973 IR Inten -- 6.3266 0.2574 0.0120 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.14 0.00 0.06 0.15 0.00 0.17 0.24 2 6 0.00 -0.07 -0.14 0.00 -0.06 0.15 0.00 0.17 -0.24 3 1 0.00 -0.36 0.30 0.00 0.14 0.12 0.00 0.17 0.24 4 1 0.00 -0.36 -0.30 0.00 -0.14 0.12 0.00 0.17 -0.24 5 6 0.00 0.14 -0.02 0.00 -0.11 -0.14 0.00 -0.30 -0.01 6 1 -0.01 0.12 0.04 0.01 -0.12 -0.37 0.04 -0.24 0.08 7 1 0.01 0.12 0.04 -0.01 -0.12 -0.37 -0.04 -0.24 0.08 8 6 0.00 -0.04 0.18 0.00 0.12 0.04 0.00 0.12 0.15 9 1 0.02 -0.17 0.24 0.02 0.21 -0.03 0.02 0.16 0.10 10 1 -0.02 -0.17 0.24 -0.02 0.21 -0.03 -0.02 0.16 0.10 11 6 0.00 -0.04 -0.18 0.00 -0.12 0.04 0.00 0.12 -0.15 12 1 -0.02 -0.17 -0.24 0.02 -0.21 -0.03 -0.02 0.16 -0.10 13 1 0.02 -0.17 -0.24 -0.02 -0.21 -0.03 0.02 0.16 -0.10 14 6 0.00 0.14 0.02 0.00 0.11 -0.14 0.00 -0.30 0.01 15 1 -0.01 0.12 -0.04 -0.01 0.12 -0.37 0.04 -0.24 -0.08 16 1 0.01 0.12 -0.04 0.01 0.12 -0.37 -0.04 -0.24 -0.08 13 14 15 B1 A2 A2 Frequencies -- 980.6881 1011.4585 1082.3171 Red. masses -- 1.5878 1.2033 1.9699 Frc consts -- 0.8997 0.7253 1.3596 IR Inten -- 5.5304 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.00 -0.09 0.00 0.00 0.08 0.00 0.00 2 6 0.08 0.00 0.00 0.09 0.00 0.00 -0.08 0.00 0.00 3 1 -0.30 0.00 0.00 0.69 0.00 0.00 0.01 0.00 0.00 4 1 -0.30 0.00 0.00 -0.69 0.00 0.00 -0.01 0.00 0.00 5 6 -0.13 0.00 0.00 0.00 0.00 0.00 0.13 0.00 0.00 6 1 0.14 0.33 -0.05 0.02 0.01 -0.07 -0.08 -0.28 -0.16 7 1 0.14 -0.33 0.05 0.02 -0.01 0.07 -0.08 0.28 0.16 8 6 0.06 0.00 0.00 -0.01 0.00 0.00 -0.14 0.00 0.00 9 1 -0.05 0.24 0.02 0.02 -0.02 -0.04 0.10 -0.13 -0.30 10 1 -0.05 -0.24 -0.02 0.02 0.02 0.04 0.10 0.13 0.30 11 6 0.06 0.00 0.00 0.01 0.00 0.00 0.14 0.00 0.00 12 1 -0.05 -0.24 0.02 -0.02 -0.02 0.04 -0.10 -0.13 0.30 13 1 -0.05 0.24 -0.02 -0.02 0.02 -0.04 -0.10 0.13 -0.30 14 6 -0.13 0.00 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 15 1 0.14 0.33 0.05 -0.02 -0.01 -0.07 0.08 0.28 -0.16 16 1 0.14 -0.33 -0.05 -0.02 0.01 0.07 0.08 -0.28 0.16 16 17 18 B2 A1 A1 Frequencies -- 1105.6114 1121.0999 1241.1653 Red. masses -- 1.8371 3.2841 1.0983 Frc consts -- 1.3231 2.4320 0.9968 IR Inten -- 4.1353 0.0013 0.0132 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.07 0.00 -0.03 -0.05 0.00 0.02 -0.01 2 6 0.00 -0.05 -0.07 0.00 0.03 -0.05 0.00 -0.02 -0.01 3 1 0.00 -0.27 0.19 0.00 -0.50 0.21 0.00 0.51 -0.28 4 1 0.00 -0.27 -0.19 0.00 0.50 0.21 0.00 -0.51 -0.28 5 6 0.00 0.01 0.14 0.00 -0.05 0.15 0.00 -0.03 0.02 6 1 0.00 0.02 0.39 0.02 -0.02 0.07 0.01 -0.01 0.24 7 1 0.00 0.02 0.39 -0.02 -0.02 0.07 -0.01 -0.01 0.24 8 6 0.00 0.04 -0.10 0.00 0.25 -0.11 0.00 0.05 -0.02 9 1 -0.02 0.10 -0.11 0.01 0.19 -0.10 0.00 0.13 -0.07 10 1 0.02 0.10 -0.11 -0.01 0.19 -0.10 0.00 0.13 -0.07 11 6 0.00 0.04 0.10 0.00 -0.25 -0.11 0.00 -0.05 -0.02 12 1 0.02 0.10 0.11 0.01 -0.19 -0.10 0.00 -0.13 -0.07 13 1 -0.02 0.10 0.11 -0.01 -0.19 -0.10 0.00 -0.13 -0.07 14 6 0.00 0.01 -0.14 0.00 0.05 0.15 0.00 0.03 0.02 15 1 0.00 0.02 -0.39 -0.02 0.02 0.07 -0.01 0.01 0.24 16 1 0.00 0.02 -0.39 0.02 0.02 0.07 0.01 0.01 0.24 19 20 21 B1 A2 B1 Frequencies -- 1245.1676 1271.5935 1314.0713 Red. masses -- 1.0654 1.1276 1.1068 Frc consts -- 0.9733 1.0743 1.1260 IR Inten -- 1.1173 0.0000 0.1303 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 2 6 -0.04 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 3 1 0.10 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 4 1 0.10 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 5 6 0.03 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 6 1 0.00 -0.06 -0.41 -0.02 -0.01 0.48 0.01 0.05 -0.28 7 1 0.00 0.06 0.41 -0.02 0.01 -0.48 0.01 -0.05 0.28 8 6 0.00 0.00 0.00 -0.06 0.00 0.00 0.05 0.00 0.00 9 1 0.00 0.24 -0.13 0.02 -0.07 -0.08 -0.01 -0.31 0.27 10 1 0.00 -0.24 0.13 0.02 0.07 0.08 -0.01 0.31 -0.27 11 6 0.00 0.00 0.00 0.06 0.00 0.00 0.05 0.00 0.00 12 1 0.00 -0.24 -0.13 -0.02 -0.07 0.08 -0.01 0.31 0.27 13 1 0.00 0.24 0.13 -0.02 0.07 -0.08 -0.01 -0.31 -0.27 14 6 0.03 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 15 1 0.00 -0.06 0.41 0.02 0.01 0.48 0.01 0.05 0.28 16 1 0.00 0.06 -0.41 0.02 -0.01 -0.48 0.01 -0.05 -0.28 22 23 24 A2 A1 B2 Frequencies -- 1321.7520 1335.3916 1375.3173 Red. masses -- 1.0576 1.2523 1.3343 Frc consts -- 1.0886 1.3157 1.4870 IR Inten -- 0.0000 0.0833 0.8575 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.04 -0.02 0.00 -0.03 0.00 2 6 0.00 0.00 0.00 0.00 -0.04 -0.02 0.00 -0.03 0.00 3 1 0.02 0.00 0.00 0.00 0.24 -0.13 0.00 0.24 -0.15 4 1 -0.02 0.00 0.00 0.00 -0.24 -0.13 0.00 0.24 0.15 5 6 0.03 0.00 0.00 0.00 -0.01 0.07 0.00 -0.01 -0.09 6 1 0.00 -0.04 0.05 -0.01 -0.05 -0.23 0.01 0.02 0.30 7 1 0.00 0.04 -0.05 0.01 -0.05 -0.23 -0.01 0.02 0.30 8 6 0.04 0.00 0.00 0.00 0.06 -0.03 0.00 0.07 -0.04 9 1 -0.01 0.45 -0.20 0.00 -0.33 0.20 0.01 -0.29 0.16 10 1 -0.01 -0.45 0.20 0.00 -0.33 0.20 -0.01 -0.29 0.16 11 6 -0.04 0.00 0.00 0.00 -0.06 -0.03 0.00 0.07 0.04 12 1 0.01 0.45 0.20 0.00 0.33 0.20 -0.01 -0.29 -0.16 13 1 0.01 -0.45 -0.20 0.00 0.33 0.20 0.01 -0.29 -0.16 14 6 -0.03 0.00 0.00 0.00 0.01 0.07 0.00 -0.01 0.09 15 1 0.00 0.04 0.05 0.01 0.05 -0.23 0.01 0.02 -0.30 16 1 0.00 -0.04 -0.05 -0.01 0.05 -0.23 -0.01 0.02 -0.30 25 26 27 B2 A1 B2 Frequencies -- 1394.1253 1412.1848 1447.9827 Red. masses -- 1.6739 1.4783 1.5105 Frc consts -- 1.9169 1.7370 1.8660 IR Inten -- 1.4178 1.3235 2.4869 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.08 0.00 0.01 -0.03 0.00 0.09 -0.10 2 6 0.00 0.01 0.08 0.00 -0.01 -0.03 0.00 0.09 0.10 3 1 0.00 -0.12 0.00 0.00 0.13 -0.10 0.00 -0.56 0.26 4 1 0.00 -0.12 0.00 0.00 -0.13 -0.10 0.00 -0.56 -0.26 5 6 0.00 -0.01 -0.12 0.00 0.03 0.12 0.00 -0.04 -0.02 6 1 0.02 0.05 0.34 -0.03 -0.05 -0.34 0.01 -0.03 -0.02 7 1 -0.02 0.05 0.34 0.03 -0.05 -0.34 -0.01 -0.03 -0.02 8 6 0.00 -0.05 0.09 0.00 -0.07 0.00 0.00 0.05 -0.02 9 1 0.03 0.29 -0.15 -0.01 0.27 -0.18 0.02 -0.20 0.08 10 1 -0.03 0.29 -0.15 0.01 0.27 -0.18 -0.02 -0.20 0.08 11 6 0.00 -0.05 -0.09 0.00 0.07 0.00 0.00 0.05 0.02 12 1 -0.03 0.29 0.15 -0.01 -0.27 -0.18 -0.02 -0.20 -0.08 13 1 0.03 0.29 0.15 0.01 -0.27 -0.18 0.02 -0.20 -0.08 14 6 0.00 -0.01 0.12 0.00 -0.03 0.12 0.00 -0.04 0.02 15 1 0.02 0.05 -0.34 0.03 0.05 -0.34 0.01 -0.03 0.02 16 1 -0.02 0.05 -0.34 -0.03 0.05 -0.34 -0.01 -0.03 0.02 28 29 30 B2 A1 B2 Frequencies -- 1510.8941 1512.3627 1532.8624 Red. masses -- 1.0669 1.0860 1.0801 Frc consts -- 1.4350 1.4635 1.4952 IR Inten -- 1.0322 0.4672 1.4433 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 3 1 0.00 -0.02 0.01 0.00 0.03 -0.02 0.00 0.02 -0.01 4 1 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 0.02 0.01 5 6 0.00 0.04 -0.02 0.00 -0.05 0.01 0.00 0.03 0.00 6 1 -0.25 -0.31 0.04 0.29 0.35 -0.07 -0.18 -0.22 0.02 7 1 0.25 -0.31 0.04 -0.29 0.35 -0.07 0.18 -0.22 0.02 8 6 0.00 -0.01 -0.02 0.00 0.00 0.02 0.00 0.03 0.04 9 1 -0.18 0.12 0.19 0.11 -0.07 -0.12 0.25 -0.15 -0.28 10 1 0.18 0.12 0.19 -0.11 -0.07 -0.12 -0.25 -0.15 -0.28 11 6 0.00 -0.01 0.02 0.00 0.00 0.02 0.00 0.03 -0.04 12 1 0.18 0.12 -0.19 0.11 0.07 -0.12 -0.25 -0.15 0.28 13 1 -0.18 0.12 -0.19 -0.11 0.07 -0.12 0.25 -0.15 0.28 14 6 0.00 0.04 0.02 0.00 0.05 0.01 0.00 0.03 0.00 15 1 -0.25 -0.31 -0.04 -0.29 -0.35 -0.07 -0.18 -0.22 -0.02 16 1 0.25 -0.31 -0.04 0.29 -0.35 -0.07 0.18 -0.22 -0.02 31 32 33 A1 A1 B2 Frequencies -- 1555.6402 1764.8791 3012.1747 Red. masses -- 1.0844 6.1897 1.0608 Frc consts -- 1.5462 11.3592 5.6710 IR Inten -- 1.1987 4.6320 74.0295 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.48 -0.06 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.48 -0.06 0.00 0.00 0.00 3 1 0.00 -0.01 0.01 0.00 -0.16 0.36 0.00 0.02 0.02 4 1 0.00 0.01 0.01 0.00 0.16 0.36 0.00 0.02 -0.02 5 6 0.00 0.02 0.00 0.00 0.05 0.01 0.00 0.05 0.00 6 1 -0.12 -0.14 0.02 0.07 0.14 0.16 0.40 -0.28 0.02 7 1 0.12 -0.14 0.02 -0.07 0.14 0.16 -0.40 -0.28 0.02 8 6 0.00 0.02 0.05 0.00 -0.02 0.00 0.00 -0.01 -0.01 9 1 0.29 -0.18 -0.31 0.01 0.04 -0.05 0.07 0.03 0.04 10 1 -0.29 -0.18 -0.31 -0.01 0.04 -0.05 -0.07 0.03 0.04 11 6 0.00 -0.02 0.05 0.00 0.02 0.00 0.00 -0.01 0.01 12 1 0.29 0.18 -0.31 0.01 -0.04 -0.05 -0.07 0.03 -0.04 13 1 -0.29 0.18 -0.31 -0.01 -0.04 -0.05 0.07 0.03 -0.04 14 6 0.00 -0.02 0.00 0.00 -0.05 0.01 0.00 0.05 0.00 15 1 0.12 0.14 0.02 -0.07 -0.14 0.16 0.40 -0.28 -0.02 16 1 -0.12 0.14 0.02 0.07 -0.14 0.16 -0.40 -0.28 -0.02 34 35 36 A1 A2 B1 Frequencies -- 3012.6163 3026.2729 3027.0894 Red. masses -- 1.0603 1.1023 1.1024 Frc consts -- 5.6696 5.9479 5.9515 IR Inten -- 4.5708 0.0000 39.1844 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 6 1 -0.40 0.29 -0.02 0.38 -0.30 0.02 -0.39 0.30 -0.02 7 1 0.40 0.29 -0.02 0.38 0.30 -0.02 -0.39 -0.30 0.02 8 6 0.00 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 9 1 -0.06 -0.02 -0.04 -0.10 -0.04 -0.07 0.07 0.03 0.05 10 1 0.06 -0.02 -0.04 -0.10 0.04 0.07 0.07 -0.03 -0.05 11 6 0.00 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 12 1 -0.06 0.02 -0.04 0.10 -0.04 0.07 0.07 -0.03 0.05 13 1 0.06 0.02 -0.04 0.10 0.04 -0.07 0.07 0.03 -0.05 14 6 0.00 0.05 0.00 0.06 0.00 0.00 0.06 0.00 0.00 15 1 0.40 -0.29 -0.02 -0.38 0.30 0.02 -0.39 0.30 0.02 16 1 -0.40 -0.29 -0.02 -0.38 -0.30 -0.02 -0.39 -0.30 -0.02 37 38 39 B2 A1 A2 Frequencies -- 3051.8246 3068.8250 3076.1582 Red. masses -- 1.0613 1.0617 1.1053 Frc consts -- 5.8237 5.8912 6.1625 IR Inten -- 41.5792 60.0212 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.01 0.01 0.00 0.01 0.02 0.00 0.00 0.00 4 1 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 6 1 0.07 -0.05 0.00 -0.06 0.05 0.00 0.10 -0.08 0.00 7 1 -0.07 -0.05 0.00 0.06 0.05 0.00 0.10 0.08 0.00 8 6 0.00 0.02 0.04 0.00 -0.03 -0.04 -0.06 0.00 0.00 9 1 -0.40 -0.14 -0.24 0.40 0.14 0.24 0.38 0.15 0.25 10 1 0.40 -0.14 -0.24 -0.40 0.14 0.24 0.38 -0.15 -0.25 11 6 0.00 0.02 -0.04 0.00 0.03 -0.04 0.06 0.00 0.00 12 1 0.40 -0.14 0.24 0.40 -0.14 0.24 -0.38 0.15 -0.25 13 1 -0.40 -0.14 0.24 -0.40 -0.14 0.24 -0.38 -0.15 0.25 14 6 0.00 0.01 0.00 0.00 0.01 0.00 0.02 0.00 0.00 15 1 0.07 -0.05 0.00 0.06 -0.05 0.00 -0.10 0.08 0.00 16 1 -0.07 -0.05 0.00 -0.06 -0.05 0.00 -0.10 -0.08 0.00 40 41 42 B1 B2 A1 Frequencies -- 3103.6077 3140.9371 3164.6486 Red. masses -- 1.1047 1.0835 1.0963 Frc consts -- 6.2695 6.2977 6.4689 IR Inten -- 71.9322 11.9491 50.5974 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.04 -0.05 2 6 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 0.04 -0.05 3 1 0.00 0.00 0.00 0.00 0.34 0.62 0.00 0.34 0.61 4 1 0.00 0.00 0.00 0.00 0.34 -0.62 0.00 -0.34 0.61 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.07 0.06 0.00 -0.02 0.01 0.00 0.02 -0.02 0.00 7 1 -0.07 -0.06 0.00 0.02 0.01 0.00 -0.02 -0.02 0.00 8 6 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.39 -0.15 -0.26 0.00 0.00 0.00 -0.01 0.00 -0.01 10 1 -0.39 0.15 0.26 0.00 0.00 0.00 0.01 0.00 -0.01 11 6 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.39 0.15 -0.26 0.00 0.00 0.00 -0.01 0.00 -0.01 13 1 -0.39 -0.15 0.26 0.00 0.00 0.00 0.01 0.00 -0.01 14 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.07 0.06 0.00 -0.02 0.01 0.00 -0.02 0.02 0.00 16 1 -0.07 -0.06 0.00 0.02 0.01 0.00 0.02 0.02 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 396.67290 410.05058 763.21166 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21835 0.21123 0.11349 Rotational constants (GHZ): 4.54970 4.40126 2.36467 2 imaginary frequencies ignored. Zero-point vibrational energy 385095.8 (Joules/Mol) 92.04011 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 520.80 733.44 751.56 943.85 1090.85 (Kelvin) 1124.94 1193.23 1270.43 1337.65 1338.15 1410.99 1455.26 1557.21 1590.73 1613.01 1785.76 1791.52 1829.54 1890.65 1901.70 1921.33 1978.77 2005.83 2031.82 2083.32 2173.84 2175.95 2205.44 2238.22 2539.26 4333.84 4334.48 4354.13 4355.30 4390.89 4415.35 4425.90 4465.39 4519.10 4553.22 Zero-point correction= 0.146675 (Hartree/Particle) Thermal correction to Energy= 0.151081 Thermal correction to Enthalpy= 0.152025 Thermal correction to Gibbs Free Energy= 0.119477 Sum of electronic and zero-point Energies= -234.486224 Sum of electronic and thermal Energies= -234.481818 Sum of electronic and thermal Enthalpies= -234.480874 Sum of electronic and thermal Free Energies= -234.513422 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.805 17.552 68.502 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 24.943 Vibrational 93.027 11.590 4.429 Vibration 1 0.736 1.551 1.114 Vibration 2 0.865 1.228 0.634 Vibration 3 0.877 1.200 0.605 Q Log10(Q) Ln(Q) Total Bot 0.110743D-54 -54.955685 -126.540141 Total V=0 0.323670D+13 12.510103 28.805577 Vib (Bot) 0.600819D-67 -67.221256 -154.782663 Vib (Bot) 1 0.505701D+00 -0.296106 -0.681809 Vib (Bot) 2 0.319600D+00 -0.495393 -1.140685 Vib (Bot) 3 0.308341D+00 -0.510969 -1.176550 Vib (V=0) 0.175603D+01 0.244532 0.563055 Vib (V=0) 1 0.121115D+01 0.083198 0.191570 Vib (V=0) 2 0.109342D+01 0.038786 0.089308 Vib (V=0) 3 0.108743D+01 0.036401 0.083817 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.630629D+05 4.799774 11.051888 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000003396 -0.000004140 2 6 0.000000000 -0.000003396 -0.000004140 3 1 0.000000000 0.000000334 0.000002025 4 1 0.000000000 -0.000000334 0.000002025 5 6 0.000000000 -0.000002199 0.000005496 6 1 0.000000272 0.000000174 -0.000000908 7 1 -0.000000272 0.000000174 -0.000000908 8 6 0.000000000 0.000002135 -0.000002052 9 1 -0.000000334 -0.000000816 0.000000243 10 1 0.000000334 -0.000000816 0.000000243 11 6 0.000000000 -0.000002135 -0.000002052 12 1 -0.000000334 0.000000816 0.000000243 13 1 0.000000334 0.000000816 0.000000243 14 6 0.000000000 0.000002199 0.000005496 15 1 -0.000000272 -0.000000174 -0.000000908 16 1 0.000000272 -0.000000174 -0.000000908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005496 RMS 0.000001828 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003782 RMS 0.000000816 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00306 -0.00135 0.00739 0.01417 0.01779 Eigenvalues --- 0.03061 0.03157 0.03574 0.03945 0.03979 Eigenvalues --- 0.04247 0.04695 0.04732 0.07823 0.08224 Eigenvalues --- 0.08310 0.08746 0.09318 0.11091 0.11527 Eigenvalues --- 0.11790 0.12278 0.12522 0.16886 0.19772 Eigenvalues --- 0.21494 0.26589 0.26705 0.27609 0.30000 Eigenvalues --- 0.30517 0.31864 0.31872 0.32829 0.33300 Eigenvalues --- 0.33387 0.33430 0.33737 0.34178 0.35260 Eigenvalues --- 0.35263 0.61134 Eigenvalue 1 is -3.06D-03 should be greater than 0.000000 Eigenvector: D28 D27 D31 D26 D34 1 0.25312 0.24054 0.24054 0.24054 0.24054 D30 D29 D33 D32 D19 1 0.22795 0.22795 0.22795 0.22795 -0.18264 Eigenvalue 2 is -1.35D-03 should be greater than 0.000000 Eigenvector: D5 D13 D38 D18 D41 1 0.19385 -0.19385 -0.19075 0.19075 -0.19075 D17 D40 D24 D39 D21 1 0.19075 -0.19041 0.19041 -0.19041 0.19041 Angle between quadratic step and forces= 36.73 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.53D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51830 0.00000 0.00000 0.00001 0.00001 2.51831 R2 2.05973 0.00000 0.00000 0.00001 0.00001 2.05974 R3 2.83633 0.00000 0.00000 -0.00001 -0.00001 2.83632 R4 2.05973 0.00000 0.00000 0.00001 0.00001 2.05974 R5 2.83633 0.00000 0.00000 -0.00001 -0.00001 2.83632 R6 2.07878 0.00000 0.00000 0.00000 0.00000 2.07878 R7 2.07878 0.00000 0.00000 0.00000 0.00000 2.07878 R8 2.93474 0.00000 0.00000 0.00001 0.00001 2.93475 R9 2.06946 0.00000 0.00000 0.00000 0.00000 2.06947 R10 2.06946 0.00000 0.00000 0.00000 0.00000 2.06947 R11 2.95172 0.00000 0.00000 0.00000 0.00000 2.95172 R12 2.06946 0.00000 0.00000 0.00000 0.00000 2.06947 R13 2.06946 0.00000 0.00000 0.00000 0.00000 2.06947 R14 2.93474 0.00000 0.00000 0.00001 0.00001 2.93475 R15 2.07878 0.00000 0.00000 0.00000 0.00000 2.07878 R16 2.07878 0.00000 0.00000 0.00000 0.00000 2.07878 A1 2.08057 0.00000 0.00000 -0.00001 -0.00001 2.08056 A2 2.18170 0.00000 0.00000 0.00001 0.00001 2.18170 A3 2.02092 0.00000 0.00000 0.00001 0.00001 2.02092 A4 2.08057 0.00000 0.00000 -0.00001 -0.00001 2.08056 A5 2.18170 0.00000 0.00000 0.00001 0.00001 2.18170 A6 2.02092 0.00000 0.00000 0.00001 0.00001 2.02092 A7 1.88862 0.00000 0.00000 0.00001 0.00001 1.88863 A8 1.88862 0.00000 0.00000 0.00001 0.00001 1.88863 A9 2.02943 0.00000 0.00000 -0.00001 -0.00001 2.02942 A10 1.82238 0.00000 0.00000 0.00001 0.00001 1.82238 A11 1.91167 0.00000 0.00000 -0.00001 -0.00001 1.91167 A12 1.91167 0.00000 0.00000 -0.00001 -0.00001 1.91167 A13 1.88563 0.00000 0.00000 -0.00001 -0.00001 1.88562 A14 1.88563 0.00000 0.00000 -0.00001 -0.00001 1.88562 A15 2.07205 0.00000 0.00000 0.00000 0.00000 2.07206 A16 1.83388 0.00000 0.00000 0.00000 0.00000 1.83388 A17 1.88633 0.00000 0.00000 0.00001 0.00001 1.88633 A18 1.88633 0.00000 0.00000 0.00001 0.00001 1.88633 A19 1.88633 0.00000 0.00000 0.00001 0.00001 1.88633 A20 1.88633 0.00000 0.00000 0.00001 0.00001 1.88633 A21 2.07205 0.00000 0.00000 0.00000 0.00000 2.07206 A22 1.83388 0.00000 0.00000 0.00000 0.00000 1.83388 A23 1.88563 0.00000 0.00000 -0.00001 -0.00001 1.88562 A24 1.88563 0.00000 0.00000 -0.00001 -0.00001 1.88562 A25 2.02943 0.00000 0.00000 -0.00001 -0.00001 2.02942 A26 1.88862 0.00000 0.00000 0.00001 0.00001 1.88863 A27 1.88862 0.00000 0.00000 0.00001 0.00001 1.88863 A28 1.91167 0.00000 0.00000 -0.00001 -0.00001 1.91167 A29 1.91167 0.00000 0.00000 -0.00001 -0.00001 1.91167 A30 1.82238 0.00000 0.00000 0.00001 0.00001 1.82238 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.15908 0.00000 0.00000 -0.00001 -0.00001 2.15907 D7 -2.15908 0.00000 0.00000 0.00001 0.00001 -2.15907 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -0.98251 0.00000 0.00000 -0.00001 -0.00001 -0.98252 D10 0.98251 0.00000 0.00000 0.00001 0.00001 0.98252 D11 2.15908 0.00000 0.00000 -0.00001 -0.00001 2.15907 D12 -2.15908 0.00000 0.00000 0.00001 0.00001 -2.15907 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -0.98251 0.00000 0.00000 -0.00001 -0.00001 -0.98252 D15 0.98251 0.00000 0.00000 0.00001 0.00001 0.98252 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -2.15387 0.00000 0.00000 0.00000 0.00000 -2.15387 D18 2.15387 0.00000 0.00000 0.00000 0.00000 2.15387 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 1.98221 0.00000 0.00000 0.00000 0.00000 1.98221 D21 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D22 -2.14711 0.00000 0.00000 0.00000 0.00000 -2.14711 D23 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 D24 -1.98221 0.00000 0.00000 0.00000 0.00000 -1.98221 D25 2.14711 0.00000 0.00000 0.00000 0.00000 2.14711 D26 -2.15352 0.00000 0.00000 0.00000 0.00000 -2.15352 D27 2.15352 0.00000 0.00000 0.00000 0.00000 2.15352 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -1.97614 0.00000 0.00000 -0.00001 -0.00001 -1.97615 D31 2.15352 0.00000 0.00000 0.00000 0.00000 2.15352 D32 1.97614 0.00000 0.00000 0.00001 0.00001 1.97615 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.15352 0.00000 0.00000 0.00000 0.00000 -2.15352 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.14711 0.00000 0.00000 0.00000 0.00000 -2.14711 D37 2.14711 0.00000 0.00000 0.00000 0.00000 2.14711 D38 2.15387 0.00000 0.00000 0.00000 0.00000 2.15387 D39 0.00676 0.00000 0.00000 0.00000 0.00000 0.00676 D40 -1.98221 0.00000 0.00000 0.00000 0.00000 -1.98221 D41 -2.15387 0.00000 0.00000 0.00000 0.00000 -2.15387 D42 1.98221 0.00000 0.00000 0.00000 0.00000 1.98221 D43 -0.00676 0.00000 0.00000 0.00000 0.00000 -0.00676 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000016 0.000060 YES RMS Displacement 0.000006 0.000040 YES Predicted change in Energy=-1.800511D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3326 -DE/DX = 0.0 ! ! R2 R(1,3) 1.09 -DE/DX = 0.0 ! ! R3 R(1,14) 1.5009 -DE/DX = 0.0 ! ! R4 R(2,4) 1.09 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5009 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1 -DE/DX = 0.0 ! ! R7 R(5,7) 1.1 -DE/DX = 0.0 ! ! R8 R(5,8) 1.553 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0951 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0951 -DE/DX = 0.0 ! ! R11 R(8,11) 1.562 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0951 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0951 -DE/DX = 0.0 ! ! R14 R(11,14) 1.553 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.208 -DE/DX = 0.0 ! ! A2 A(2,1,14) 125.0021 -DE/DX = 0.0 ! ! A3 A(3,1,14) 115.7899 -DE/DX = 0.0 ! ! A4 A(1,2,4) 119.208 -DE/DX = 0.0 ! ! A5 A(1,2,5) 125.0021 -DE/DX = 0.0 ! ! A6 A(4,2,5) 115.7899 -DE/DX = 0.0 ! ! A7 A(2,5,6) 108.2098 -DE/DX = 0.0 ! ! A8 A(2,5,7) 108.2098 -DE/DX = 0.0 ! ! A9 A(2,5,8) 116.2779 -DE/DX = 0.0 ! ! A10 A(6,5,7) 104.4146 -DE/DX = 0.0 ! ! A11 A(6,5,8) 109.5309 -DE/DX = 0.0 ! ! A12 A(7,5,8) 109.5309 -DE/DX = 0.0 ! ! A13 A(5,8,9) 108.0388 -DE/DX = 0.0 ! ! A14 A(5,8,10) 108.0388 -DE/DX = 0.0 ! ! A15 A(5,8,11) 118.72 -DE/DX = 0.0 ! ! A16 A(9,8,10) 105.0738 -DE/DX = 0.0 ! ! A17 A(9,8,11) 108.0785 -DE/DX = 0.0 ! ! A18 A(10,8,11) 108.0785 -DE/DX = 0.0 ! ! A19 A(8,11,12) 108.0785 -DE/DX = 0.0 ! ! A20 A(8,11,13) 108.0785 -DE/DX = 0.0 ! ! A21 A(8,11,14) 118.72 -DE/DX = 0.0 ! ! A22 A(12,11,13) 105.0738 -DE/DX = 0.0 ! ! A23 A(12,11,14) 108.0388 -DE/DX = 0.0 ! ! A24 A(13,11,14) 108.0388 -DE/DX = 0.0 ! ! A25 A(1,14,11) 116.2779 -DE/DX = 0.0 ! ! A26 A(1,14,15) 108.2098 -DE/DX = 0.0 ! ! A27 A(1,14,16) 108.2098 -DE/DX = 0.0 ! ! A28 A(11,14,15) 109.5309 -DE/DX = 0.0 ! ! A29 A(11,14,16) 109.5309 -DE/DX = 0.0 ! ! A30 A(15,14,16) 104.4146 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 180.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,4) 180.0 -DE/DX = 0.0 ! ! D4 D(14,1,2,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,14,11) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,14,15) 123.7061 -DE/DX = 0.0 ! ! D7 D(2,1,14,16) -123.7061 -DE/DX = 0.0 ! ! D8 D(3,1,14,11) 180.0 -DE/DX = 0.0 ! ! D9 D(3,1,14,15) -56.2939 -DE/DX = 0.0 ! ! D10 D(3,1,14,16) 56.2939 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) 123.7061 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) -123.7061 -DE/DX = 0.0 ! ! D13 D(1,2,5,8) 0.0 -DE/DX = 0.0 ! ! D14 D(4,2,5,6) -56.2939 -DE/DX = 0.0 ! ! D15 D(4,2,5,7) 56.2939 -DE/DX = 0.0 ! ! D16 D(4,2,5,8) 180.0 -DE/DX = 0.0 ! ! D17 D(2,5,8,9) -123.4074 -DE/DX = 0.0 ! ! D18 D(2,5,8,10) 123.4074 -DE/DX = 0.0 ! ! D19 D(2,5,8,11) 0.0 -DE/DX = 0.0 ! ! D20 D(6,5,8,9) 113.5723 -DE/DX = 0.0 ! ! D21 D(6,5,8,10) 0.3871 -DE/DX = 0.0 ! ! D22 D(6,5,8,11) -123.0203 -DE/DX = 0.0 ! ! D23 D(7,5,8,9) -0.3871 -DE/DX = 0.0 ! ! D24 D(7,5,8,10) -113.5723 -DE/DX = 0.0 ! ! D25 D(7,5,8,11) 123.0203 -DE/DX = 0.0 ! ! D26 D(5,8,11,12) -123.3878 -DE/DX = 0.0 ! ! D27 D(5,8,11,13) 123.3878 -DE/DX = 0.0 ! ! D28 D(5,8,11,14) 0.0 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) 0.0 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) -113.2245 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) 123.3878 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) 113.2245 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) 0.0 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) -123.3878 -DE/DX = 0.0 ! ! D35 D(8,11,14,1) 0.0 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) -123.0203 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) 123.0203 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) 123.4074 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 0.3871 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -113.5723 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) -123.4074 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 113.5723 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -0.3871 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-131|Freq|RB3LYP|6-31G(d)|C6H10|PTF11|13-Feb -2014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,0.,0.6663134133,1.3337143008|C,0., -0.6663134133,1.3337143008|H,0.,1.198194138,2.2850927898|H,0.,-1.19819 4138,2.2850927898|C,0.,-1.5272519962,0.1042641414|H,0.8692886902,-2.19 94297404,0.1553020829|H,-0.8692886902,-2.1994297404,0.1553020829|C,0., -0.7809912437,-1.2576805552|H,-0.8692412196,-1.1208261855,-1.830572962 1|H,0.8692412196,-1.1208261855,-1.8305729621|C,0.,0.7809912437,-1.2576 805552|H,-0.8692412196,1.1208261855,-1.8305729621|H,0.8692412196,1.120 8261855,-1.8305729621|C,0.,1.5272519962,0.1042641414|H,-0.8692886902,2 .1994297404,0.1553020829|H,0.8692886902,2.1994297404,0.1553020829||Ver 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File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 13 12:17:14 2014.