Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2988. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 12-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\PTFRECHAIR.c hk 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 0.27755 -1.41242 0. C -0.25667 -0.97721 1.20637 H 1.27954 -1.80418 0. H 0.19913 -1.30074 2.1258 H -1.31735 -0.82315 1.27879 C -0.25667 -0.97721 -1.20637 H -1.31735 -0.82315 -1.27879 H 0.19913 -1.30074 -2.1258 C -0.27755 1.41242 0. C 0.25667 0.97721 1.20637 H -1.27954 1.80418 0. H -0.19913 1.30074 2.1258 H 1.31735 0.82315 1.27879 C 0.25667 0.97721 -1.20637 H 1.31735 0.82315 -1.27879 H -0.19913 1.30074 -2.1258 Add virtual bond connecting atoms C10 and C2 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C6 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 estimate D2E/DX2 ! ! R2 R(1,3) 1.0759 estimate D2E/DX2 ! ! R3 R(1,6) 1.3893 estimate D2E/DX2 ! ! R4 R(2,4) 1.076 estimate D2E/DX2 ! ! R5 R(2,5) 1.0743 estimate D2E/DX2 ! ! R6 R(2,10) 2.0207 estimate D2E/DX2 ! ! R7 R(6,7) 1.0743 estimate D2E/DX2 ! ! R8 R(6,8) 1.076 estimate D2E/DX2 ! ! R9 R(6,14) 2.0207 estimate D2E/DX2 ! ! R10 R(9,10) 1.3893 estimate D2E/DX2 ! ! R11 R(9,11) 1.0759 estimate D2E/DX2 ! ! R12 R(9,14) 1.3893 estimate D2E/DX2 ! ! R13 R(10,12) 1.076 estimate D2E/DX2 ! ! R14 R(10,13) 1.0743 estimate D2E/DX2 ! ! R15 R(14,15) 1.0743 estimate D2E/DX2 ! ! R16 R(14,16) 1.076 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.1771 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.5314 estimate D2E/DX2 ! ! A3 A(3,1,6) 118.1771 estimate D2E/DX2 ! ! A4 A(1,2,4) 119.0059 estimate D2E/DX2 ! ! A5 A(1,2,5) 118.8903 estimate D2E/DX2 ! ! A6 A(1,2,10) 101.847 estimate D2E/DX2 ! ! A7 A(4,2,5) 113.8142 estimate D2E/DX2 ! ! A8 A(4,2,10) 100.5562 estimate D2E/DX2 ! ! A9 A(5,2,10) 96.4377 estimate D2E/DX2 ! ! A10 A(1,6,7) 118.8903 estimate D2E/DX2 ! ! A11 A(1,6,8) 119.0059 estimate D2E/DX2 ! ! A12 A(1,6,14) 101.847 estimate D2E/DX2 ! ! A13 A(7,6,8) 113.8142 estimate D2E/DX2 ! ! A14 A(7,6,14) 96.4377 estimate D2E/DX2 ! ! A15 A(8,6,14) 100.5562 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.1771 estimate D2E/DX2 ! ! A17 A(10,9,14) 120.5314 estimate D2E/DX2 ! ! A18 A(11,9,14) 118.1771 estimate D2E/DX2 ! ! A19 A(2,10,9) 101.847 estimate D2E/DX2 ! ! A20 A(2,10,12) 100.5562 estimate D2E/DX2 ! ! A21 A(2,10,13) 96.4377 estimate D2E/DX2 ! ! A22 A(9,10,12) 119.0059 estimate D2E/DX2 ! ! A23 A(9,10,13) 118.8903 estimate D2E/DX2 ! ! A24 A(12,10,13) 113.8142 estimate D2E/DX2 ! ! A25 A(6,14,9) 101.847 estimate D2E/DX2 ! ! A26 A(6,14,15) 96.4377 estimate D2E/DX2 ! ! A27 A(6,14,16) 100.5562 estimate D2E/DX2 ! ! A28 A(9,14,15) 118.8903 estimate D2E/DX2 ! ! A29 A(9,14,16) 119.0059 estimate D2E/DX2 ! ! A30 A(15,14,16) 113.8142 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -18.0507 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -164.4851 estimate D2E/DX2 ! ! D3 D(3,1,2,10) 91.2385 estimate D2E/DX2 ! ! D4 D(6,1,2,4) -177.7431 estimate D2E/DX2 ! ! D5 D(6,1,2,5) 35.8225 estimate D2E/DX2 ! ! D6 D(6,1,2,10) -68.4538 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -35.8225 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 177.7431 estimate D2E/DX2 ! ! D9 D(2,1,6,14) 68.4538 estimate D2E/DX2 ! ! D10 D(3,1,6,7) 164.4851 estimate D2E/DX2 ! ! D11 D(3,1,6,8) 18.0507 estimate D2E/DX2 ! ! D12 D(3,1,6,14) -91.2385 estimate D2E/DX2 ! ! D13 D(1,2,10,9) 54.9447 estimate D2E/DX2 ! ! D14 D(1,2,10,12) 177.8378 estimate D2E/DX2 ! ! D15 D(1,2,10,13) -66.4178 estimate D2E/DX2 ! ! D16 D(4,2,10,9) 177.8378 estimate D2E/DX2 ! ! D17 D(4,2,10,12) -59.269 estimate D2E/DX2 ! ! D18 D(4,2,10,13) 56.4754 estimate D2E/DX2 ! ! D19 D(5,2,10,9) -66.4178 estimate D2E/DX2 ! ! D20 D(5,2,10,12) 56.4754 estimate D2E/DX2 ! ! D21 D(5,2,10,13) 172.2198 estimate D2E/DX2 ! ! D22 D(1,6,14,9) -54.9447 estimate D2E/DX2 ! ! D23 D(1,6,14,15) 66.4178 estimate D2E/DX2 ! ! D24 D(1,6,14,16) -177.8378 estimate D2E/DX2 ! ! D25 D(7,6,14,9) 66.4178 estimate D2E/DX2 ! ! D26 D(7,6,14,15) -172.2198 estimate D2E/DX2 ! ! D27 D(7,6,14,16) -56.4754 estimate D2E/DX2 ! ! D28 D(8,6,14,9) -177.8378 estimate D2E/DX2 ! ! D29 D(8,6,14,15) -56.4754 estimate D2E/DX2 ! ! D30 D(8,6,14,16) 59.269 estimate D2E/DX2 ! ! D31 D(11,9,10,2) 91.2385 estimate D2E/DX2 ! ! D32 D(11,9,10,12) -18.0507 estimate D2E/DX2 ! ! D33 D(11,9,10,13) -164.4851 estimate D2E/DX2 ! ! D34 D(14,9,10,2) -68.4538 estimate D2E/DX2 ! ! D35 D(14,9,10,12) -177.7431 estimate D2E/DX2 ! ! D36 D(14,9,10,13) 35.8225 estimate D2E/DX2 ! ! D37 D(10,9,14,6) 68.4538 estimate D2E/DX2 ! ! D38 D(10,9,14,15) -35.8225 estimate D2E/DX2 ! ! D39 D(10,9,14,16) 177.7431 estimate D2E/DX2 ! ! D40 D(11,9,14,6) -91.2385 estimate D2E/DX2 ! ! D41 D(11,9,14,15) 164.4851 estimate D2E/DX2 ! ! D42 D(11,9,14,16) 18.0507 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.277546 -1.412423 0.000000 2 6 0 -0.256674 -0.977210 1.206367 3 1 0 1.279544 -1.804183 0.000000 4 1 0 0.199131 -1.300741 2.125797 5 1 0 -1.317351 -0.823147 1.278789 6 6 0 -0.256674 -0.977210 -1.206367 7 1 0 -1.317351 -0.823147 -1.278789 8 1 0 0.199131 -1.300741 -2.125797 9 6 0 -0.277546 1.412423 0.000000 10 6 0 0.256674 0.977210 1.206367 11 1 0 -1.279544 1.804183 0.000000 12 1 0 -0.199131 1.300741 2.125797 13 1 0 1.317351 0.823147 1.278789 14 6 0 0.256674 0.977210 -1.206367 15 1 0 1.317351 0.823147 -1.278789 16 1 0 -0.199131 1.300741 -2.125797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389288 0.000000 3 H 1.075861 2.121125 0.000000 4 H 2.130173 1.076002 2.437162 0.000000 5 H 2.127496 1.074251 3.056402 1.801454 0.000000 6 C 1.389288 2.412735 2.121125 3.378720 2.706431 7 H 2.127496 2.706431 3.056402 3.757528 2.557577 8 H 2.130173 3.378720 2.437162 4.251595 3.757528 9 C 2.878867 2.676958 3.573664 3.479582 2.777457 10 C 2.676958 2.020714 3.199646 2.457178 2.392506 11 H 3.573664 3.199646 4.423712 4.043024 2.922258 12 H 3.479582 2.457178 4.043024 2.631790 2.545337 13 H 2.777457 2.392506 2.922258 2.545337 3.106756 14 C 2.676958 3.147154 3.199646 4.036793 3.448890 15 H 2.777457 3.448890 2.922258 4.165636 4.024069 16 H 3.479582 4.036793 4.043024 5.000238 4.165636 6 7 8 9 10 6 C 0.000000 7 H 1.074251 0.000000 8 H 1.076002 1.801454 0.000000 9 C 2.676958 2.777457 3.479582 0.000000 10 C 3.147154 3.448890 4.036793 1.389288 0.000000 11 H 3.199646 2.922258 4.043024 1.075861 2.121125 12 H 4.036793 4.165636 5.000238 2.130173 1.076002 13 H 3.448890 4.024069 4.165636 2.127496 1.074251 14 C 2.020714 2.392506 2.457178 1.389288 2.412735 15 H 2.392506 3.106756 2.545337 2.127496 2.706431 16 H 2.457178 2.545337 2.631790 2.130173 3.378720 11 12 13 14 15 11 H 0.000000 12 H 2.437162 0.000000 13 H 3.056402 1.801454 0.000000 14 C 2.121125 3.378720 2.706431 0.000000 15 H 3.056402 3.757528 2.557577 1.074251 0.000000 16 H 2.437162 4.251595 3.757528 1.076002 1.801454 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265199 1.414793 0.000000 2 6 0 0.265199 0.974931 1.206367 3 1 0 -1.263737 1.815290 0.000000 4 1 0 -0.187763 1.302430 2.125797 5 1 0 1.324490 0.811610 1.278789 6 6 0 0.265199 0.974931 -1.206367 7 1 0 1.324490 0.811610 -1.278789 8 1 0 -0.187763 1.302430 -2.125797 9 6 0 0.265199 -1.414793 0.000000 10 6 0 -0.265199 -0.974931 1.206367 11 1 0 1.263737 -1.815290 0.000000 12 1 0 0.187763 -1.302430 2.125797 13 1 0 -1.324490 -0.811610 1.278789 14 6 0 -0.265199 -0.974931 -1.206367 15 1 0 -1.324490 -0.811610 -1.278789 16 1 0 0.187763 -1.302430 -2.125797 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895866 4.0334855 2.4711424 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 32 symmetry adapted cartesian basis functions of BU symmetry. There are 32 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 32 symmetry adapted basis functions of BU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7451596741 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 2.84D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 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 (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (AG) (BU) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (BG) (AU) (BG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (AU) (AG) (BG) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (BU) (AU) (BG) (AG) (BG) (BU) (AU) (AG) (AU) (BU) (AU) (BU) (AG) (BU) (BG) (AG) (BG) (AU) (AG) (AG) (BG) (BU) (AU) (AU) (BU) (AG) (BU) (BG) (BG) (BG) (AG) (BU) (AG) (BU) (AU) (AU) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. 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) = -234.554426162 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0088 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (BU) (AG) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (BG) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (AG) (BG) (AG) (BG) (AU) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (BG) (BU) (AU) (AG) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (AG) (BG) (AU) (AG) (AG) (BG) (BU) (AU) (AU) (BU) (AG) (BU) (BG) (BG) (AG) (BG) (BU) (AG) (BU) (AU) (AU) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18065 -10.18065 -10.18064 -10.18063 -10.16428 Alpha occ. eigenvalues -- -10.16428 -0.80942 -0.75410 -0.69867 -0.63361 Alpha occ. eigenvalues -- -0.55682 -0.54556 -0.47455 -0.45426 -0.43563 Alpha occ. eigenvalues -- -0.40541 -0.37429 -0.36274 -0.35919 -0.35150 Alpha occ. eigenvalues -- -0.33789 -0.25141 -0.19863 Alpha virt. eigenvalues -- 0.00318 0.05032 0.11103 0.11483 0.13346 Alpha virt. eigenvalues -- 0.14413 0.15291 0.15854 0.19328 0.19529 Alpha virt. eigenvalues -- 0.20366 0.20549 0.22951 0.31509 0.32009 Alpha virt. eigenvalues -- 0.36219 0.36527 0.50416 0.50724 0.51350 Alpha virt. eigenvalues -- 0.52532 0.57455 0.57515 0.60772 0.63212 Alpha virt. eigenvalues -- 0.63417 0.65708 0.67288 0.73330 0.75330 Alpha virt. eigenvalues -- 0.80028 0.81749 0.82570 0.85334 0.87112 Alpha virt. eigenvalues -- 0.87614 0.88492 0.91305 0.95034 0.95383 Alpha virt. eigenvalues -- 0.96013 0.97167 0.99104 1.07675 1.17190 Alpha virt. eigenvalues -- 1.18947 1.22737 1.23553 1.38008 1.39786 Alpha virt. eigenvalues -- 1.41912 1.54310 1.56235 1.56300 1.73325 Alpha virt. eigenvalues -- 1.74424 1.74790 1.79719 1.81749 1.90171 Alpha virt. eigenvalues -- 1.99365 2.02581 2.04819 2.07407 2.08755 Alpha virt. eigenvalues -- 2.10230 2.24486 2.27046 2.27316 2.27741 Alpha virt. eigenvalues -- 2.30170 2.30981 2.33065 2.50907 2.54260 Alpha virt. eigenvalues -- 2.60279 2.60513 2.77883 2.81345 2.86813 Alpha virt. eigenvalues -- 2.89769 4.17396 4.27044 4.28232 4.41839 Alpha virt. eigenvalues -- 4.42265 4.51021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.786098 0.566685 0.379935 -0.028259 -0.033449 0.566685 2 C 0.566685 5.088355 -0.054915 0.362202 0.377034 -0.046239 3 H 0.379935 -0.054915 0.617878 -0.007563 0.005998 -0.054915 4 H -0.028259 0.362202 -0.007563 0.574613 -0.042449 0.005822 5 H -0.033449 0.377034 0.005998 -0.042449 0.571770 -0.009258 6 C 0.566685 -0.046239 -0.054915 0.005822 -0.009258 5.088355 7 H -0.033449 -0.009258 0.005998 -0.000096 0.005311 0.377034 8 H -0.028259 0.005822 -0.007563 -0.000231 -0.000096 0.362202 9 C -0.052429 -0.038324 -0.000375 0.001938 -0.006973 -0.038324 10 C -0.038324 0.137307 -0.001118 -0.008701 -0.020605 -0.023381 11 H -0.000375 -0.001118 0.000027 -0.000045 0.001549 -0.001118 12 H 0.001938 -0.008701 -0.000045 -0.000769 -0.002029 0.000595 13 H -0.006973 -0.020605 0.001549 -0.002029 0.002257 -0.000202 14 C -0.038324 -0.023381 -0.001118 0.000595 -0.000202 0.137307 15 H -0.006973 -0.000202 0.001549 -0.000044 0.000080 -0.020605 16 H 0.001938 0.000595 -0.000045 -0.000002 -0.000044 -0.008701 7 8 9 10 11 12 1 C -0.033449 -0.028259 -0.052429 -0.038324 -0.000375 0.001938 2 C -0.009258 0.005822 -0.038324 0.137307 -0.001118 -0.008701 3 H 0.005998 -0.007563 -0.000375 -0.001118 0.000027 -0.000045 4 H -0.000096 -0.000231 0.001938 -0.008701 -0.000045 -0.000769 5 H 0.005311 -0.000096 -0.006973 -0.020605 0.001549 -0.002029 6 C 0.377034 0.362202 -0.038324 -0.023381 -0.001118 0.000595 7 H 0.571770 -0.042449 -0.006973 -0.000202 0.001549 -0.000044 8 H -0.042449 0.574613 0.001938 0.000595 -0.000045 -0.000002 9 C -0.006973 0.001938 4.786098 0.566685 0.379935 -0.028259 10 C -0.000202 0.000595 0.566685 5.088355 -0.054915 0.362202 11 H 0.001549 -0.000045 0.379935 -0.054915 0.617878 -0.007563 12 H -0.000044 -0.000002 -0.028259 0.362202 -0.007563 0.574613 13 H 0.000080 -0.000044 -0.033449 0.377034 0.005998 -0.042449 14 C -0.020605 -0.008701 0.566685 -0.046239 -0.054915 0.005822 15 H 0.002257 -0.002029 -0.033449 -0.009258 0.005998 -0.000096 16 H -0.002029 -0.000769 -0.028259 0.005822 -0.007563 -0.000231 13 14 15 16 1 C -0.006973 -0.038324 -0.006973 0.001938 2 C -0.020605 -0.023381 -0.000202 0.000595 3 H 0.001549 -0.001118 0.001549 -0.000045 4 H -0.002029 0.000595 -0.000044 -0.000002 5 H 0.002257 -0.000202 0.000080 -0.000044 6 C -0.000202 0.137307 -0.020605 -0.008701 7 H 0.000080 -0.020605 0.002257 -0.002029 8 H -0.000044 -0.008701 -0.002029 -0.000769 9 C -0.033449 0.566685 -0.033449 -0.028259 10 C 0.377034 -0.046239 -0.009258 0.005822 11 H 0.005998 -0.054915 0.005998 -0.007563 12 H -0.042449 0.005822 -0.000096 -0.000231 13 H 0.571770 -0.009258 0.005311 -0.000096 14 C -0.009258 5.088355 0.377034 0.362202 15 H 0.005311 0.377034 0.571770 -0.042449 16 H -0.000096 0.362202 -0.042449 0.574613 Mulliken charges: 1 1 C -0.036466 2 C -0.335256 3 H 0.114723 4 H 0.145021 5 H 0.151108 6 C -0.335256 7 H 0.151108 8 H 0.145021 9 C -0.036466 10 C -0.335256 11 H 0.114723 12 H 0.145021 13 H 0.151108 14 C -0.335256 15 H 0.151108 16 H 0.145021 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078256 2 C -0.039128 6 C -0.039128 9 C 0.078256 10 C -0.039128 14 C -0.039128 Electronic spatial extent (au): = 567.6709 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1674 YY= -42.1720 ZZ= -35.4620 XY= -1.7581 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7664 YY= -4.2382 ZZ= 2.4718 XY= -1.7581 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -90.8154 YYYY= -385.3725 ZZZZ= -312.5180 XXXY= -2.6335 XXXZ= 0.0000 YYYX= -11.8143 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.1352 XXZZ= -69.2119 YYZZ= -110.8928 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.8907 N-N= 2.317451596741D+02 E-N=-1.005885242328D+03 KE= 2.325121287015D+02 Symmetry AG KE= 7.508344089775D+01 Symmetry BG KE= 3.963697829043D+01 Symmetry AU KE= 4.169195380097D+01 Symmetry BU KE= 7.609975571236D+01 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 -0.004047924 -0.009034184 0.000000000 2 6 0.004178818 0.005752376 0.002013917 3 1 0.009815931 -0.002576659 0.000000000 4 1 0.002737116 -0.003760229 0.008012105 5 1 -0.009244014 0.000691840 0.001060755 6 6 0.004178818 0.005752376 -0.002013917 7 1 -0.009244014 0.000691840 -0.001060755 8 1 0.002737116 -0.003760229 -0.008012105 9 6 0.004047924 0.009034184 0.000000000 10 6 -0.004178818 -0.005752376 0.002013917 11 1 -0.009815931 0.002576659 0.000000000 12 1 -0.002737116 0.003760229 0.008012105 13 1 0.009244014 -0.000691840 0.001060755 14 6 -0.004178818 -0.005752376 -0.002013917 15 1 0.009244014 -0.000691840 -0.001060755 16 1 -0.002737116 0.003760229 -0.008012105 ------------------------------------------------------------------- Cartesian Forces: Max 0.009815931 RMS 0.005228015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012554980 RMS 0.004206123 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00787 0.01615 0.02296 0.02346 0.03457 Eigenvalues --- 0.04456 0.04462 0.05980 0.05990 0.06167 Eigenvalues --- 0.06635 0.06933 0.06947 0.07007 0.07983 Eigenvalues --- 0.07989 0.08000 0.08006 0.08489 0.08685 Eigenvalues --- 0.09236 0.10526 0.11491 0.14266 0.14739 Eigenvalues --- 0.15082 0.16959 0.22074 0.36482 0.36482 Eigenvalues --- 0.36482 0.36482 0.36499 0.36499 0.36698 Eigenvalues --- 0.36698 0.36698 0.36698 0.43187 0.44696 Eigenvalues --- 0.47443 0.47443 RFO step: Lambda=-4.38102776D-03 EMin= 7.87042948D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02004365 RMS(Int)= 0.00013260 Iteration 2 RMS(Cart)= 0.00007788 RMS(Int)= 0.00005462 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005462 ClnCor: largest displacement from symmetrization is 5.63D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62537 0.01255 0.00000 0.02622 0.02622 2.65160 R2 2.03308 0.01008 0.00000 0.02729 0.02729 2.06038 R3 2.62537 0.01255 0.00000 0.02622 0.02622 2.65160 R4 2.03335 0.00914 0.00000 0.02475 0.02475 2.05810 R5 2.03004 0.00930 0.00000 0.02504 0.02504 2.05508 R6 3.81860 0.00288 0.00000 0.03223 0.03223 3.85083 R7 2.03004 0.00930 0.00000 0.02504 0.02504 2.05508 R8 2.03335 0.00914 0.00000 0.02475 0.02475 2.05810 R9 3.81860 0.00288 0.00000 0.03223 0.03223 3.85083 R10 2.62537 0.01255 0.00000 0.02622 0.02622 2.65160 R11 2.03308 0.01008 0.00000 0.02729 0.02729 2.06038 R12 2.62537 0.01255 0.00000 0.02622 0.02622 2.65160 R13 2.03335 0.00914 0.00000 0.02475 0.02475 2.05810 R14 2.03004 0.00930 0.00000 0.02504 0.02504 2.05508 R15 2.03004 0.00930 0.00000 0.02504 0.02504 2.05508 R16 2.03335 0.00914 0.00000 0.02475 0.02475 2.05810 A1 2.06258 -0.00022 0.00000 -0.00556 -0.00566 2.05692 A2 2.10367 0.00012 0.00000 0.00224 0.00207 2.10574 A3 2.06258 -0.00022 0.00000 -0.00556 -0.00566 2.05692 A4 2.07705 0.00002 0.00000 0.00071 0.00057 2.07762 A5 2.07503 -0.00029 0.00000 -0.00476 -0.00481 2.07022 A6 1.77757 0.00060 0.00000 0.01091 0.01086 1.78842 A7 1.98643 -0.00042 0.00000 -0.00813 -0.00818 1.97825 A8 1.75504 0.00088 0.00000 0.01029 0.01026 1.76530 A9 1.68316 -0.00028 0.00000 -0.00011 -0.00007 1.68309 A10 2.07503 -0.00029 0.00000 -0.00476 -0.00481 2.07022 A11 2.07705 0.00002 0.00000 0.00071 0.00057 2.07762 A12 1.77757 0.00060 0.00000 0.01091 0.01086 1.78842 A13 1.98643 -0.00042 0.00000 -0.00813 -0.00818 1.97825 A14 1.68316 -0.00028 0.00000 -0.00011 -0.00007 1.68309 A15 1.75504 0.00088 0.00000 0.01029 0.01026 1.76530 A16 2.06258 -0.00022 0.00000 -0.00556 -0.00566 2.05692 A17 2.10367 0.00012 0.00000 0.00224 0.00207 2.10574 A18 2.06258 -0.00022 0.00000 -0.00556 -0.00566 2.05692 A19 1.77757 0.00060 0.00000 0.01091 0.01086 1.78842 A20 1.75504 0.00088 0.00000 0.01029 0.01026 1.76530 A21 1.68316 -0.00028 0.00000 -0.00011 -0.00007 1.68309 A22 2.07705 0.00002 0.00000 0.00071 0.00057 2.07762 A23 2.07503 -0.00029 0.00000 -0.00476 -0.00481 2.07022 A24 1.98643 -0.00042 0.00000 -0.00813 -0.00818 1.97825 A25 1.77757 0.00060 0.00000 0.01091 0.01086 1.78842 A26 1.68316 -0.00028 0.00000 -0.00011 -0.00007 1.68309 A27 1.75504 0.00088 0.00000 0.01029 0.01026 1.76530 A28 2.07503 -0.00029 0.00000 -0.00476 -0.00481 2.07022 A29 2.07705 0.00002 0.00000 0.00071 0.00057 2.07762 A30 1.98643 -0.00042 0.00000 -0.00813 -0.00818 1.97825 D1 -0.31504 -0.00131 0.00000 -0.02662 -0.02660 -0.34164 D2 -2.87081 0.00010 0.00000 -0.00162 -0.00164 -2.87245 D3 1.59241 0.00017 0.00000 -0.00659 -0.00657 1.58585 D4 -3.10220 -0.00024 0.00000 0.00244 0.00245 -3.09975 D5 0.62522 0.00117 0.00000 0.02744 0.02741 0.65263 D6 -1.19474 0.00123 0.00000 0.02247 0.02249 -1.17226 D7 -0.62522 -0.00117 0.00000 -0.02744 -0.02741 -0.65263 D8 3.10220 0.00024 0.00000 -0.00244 -0.00245 3.09975 D9 1.19474 -0.00123 0.00000 -0.02247 -0.02249 1.17226 D10 2.87081 -0.00010 0.00000 0.00162 0.00164 2.87245 D11 0.31504 0.00131 0.00000 0.02662 0.02660 0.34164 D12 -1.59241 -0.00017 0.00000 0.00659 0.00657 -1.58585 D13 0.95897 -0.00061 0.00000 -0.01127 -0.01135 0.94762 D14 3.10386 -0.00005 0.00000 -0.00278 -0.00279 3.10107 D15 -1.15921 -0.00037 0.00000 -0.00905 -0.00910 -1.16831 D16 3.10386 -0.00005 0.00000 -0.00278 -0.00279 3.10107 D17 -1.03444 0.00051 0.00000 0.00570 0.00577 -1.02867 D18 0.98568 0.00019 0.00000 -0.00057 -0.00054 0.98514 D19 -1.15921 -0.00037 0.00000 -0.00905 -0.00910 -1.16831 D20 0.98568 0.00019 0.00000 -0.00057 -0.00054 0.98514 D21 3.00580 -0.00014 0.00000 -0.00684 -0.00685 2.99895 D22 -0.95897 0.00061 0.00000 0.01127 0.01135 -0.94762 D23 1.15921 0.00037 0.00000 0.00905 0.00910 1.16831 D24 -3.10386 0.00005 0.00000 0.00278 0.00279 -3.10107 D25 1.15921 0.00037 0.00000 0.00905 0.00910 1.16831 D26 -3.00580 0.00014 0.00000 0.00684 0.00685 -2.99895 D27 -0.98568 -0.00019 0.00000 0.00057 0.00054 -0.98514 D28 -3.10386 0.00005 0.00000 0.00278 0.00279 -3.10107 D29 -0.98568 -0.00019 0.00000 0.00057 0.00054 -0.98514 D30 1.03444 -0.00051 0.00000 -0.00570 -0.00577 1.02867 D31 1.59241 0.00017 0.00000 -0.00659 -0.00657 1.58585 D32 -0.31504 -0.00131 0.00000 -0.02662 -0.02660 -0.34164 D33 -2.87081 0.00010 0.00000 -0.00162 -0.00164 -2.87245 D34 -1.19474 0.00123 0.00000 0.02247 0.02249 -1.17226 D35 -3.10220 -0.00024 0.00000 0.00244 0.00245 -3.09975 D36 0.62522 0.00117 0.00000 0.02744 0.02741 0.65263 D37 1.19474 -0.00123 0.00000 -0.02247 -0.02249 1.17226 D38 -0.62522 -0.00117 0.00000 -0.02744 -0.02741 -0.65263 D39 3.10220 0.00024 0.00000 -0.00244 -0.00245 3.09975 D40 -1.59241 -0.00017 0.00000 0.00659 0.00657 -1.58585 D41 2.87081 -0.00010 0.00000 0.00162 0.00164 2.87245 D42 0.31504 0.00131 0.00000 0.02662 0.02660 0.34164 Item Value Threshold Converged? Maximum Force 0.012555 0.000015 NO RMS Force 0.004206 0.000010 NO Maximum Displacement 0.044930 0.000060 NO RMS Displacement 0.020028 0.000040 NO Predicted change in Energy=-2.237982D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.274586 -1.436199 0.000000 2 6 0 -0.254884 -0.986489 1.219136 3 1 0 1.292300 -1.827377 0.000000 4 1 0 0.201428 -1.321800 2.149448 5 1 0 -1.328999 -0.834826 1.296143 6 6 0 -0.254884 -0.986489 -1.219136 7 1 0 -1.328999 -0.834826 -1.296143 8 1 0 0.201428 -1.321800 -2.149448 9 6 0 -0.274586 1.436199 0.000000 10 6 0 0.254884 0.986489 1.219136 11 1 0 -1.292300 1.827377 0.000000 12 1 0 -0.201428 1.321800 2.149448 13 1 0 1.328999 0.834826 1.296143 14 6 0 0.254884 0.986489 -1.219136 15 1 0 1.328999 0.834826 -1.296143 16 1 0 -0.201428 1.321800 -2.149448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403164 0.000000 3 H 1.090304 2.141766 0.000000 4 H 2.153733 1.089098 2.462872 0.000000 5 H 2.147818 1.087499 3.088098 1.818648 0.000000 6 C 1.403164 2.438272 2.141766 3.415847 2.739225 7 H 2.147818 2.739225 3.088098 3.801506 2.592286 8 H 2.153733 3.415847 2.462872 4.298897 3.801506 9 C 2.924424 2.712213 3.620229 3.528920 2.819455 10 C 2.712213 2.037770 3.237340 2.489284 2.414913 11 H 3.620229 3.237340 4.476314 4.094956 2.961193 12 H 3.528920 2.489284 4.094956 2.674119 2.578872 13 H 2.819455 2.414913 2.961193 2.578872 3.138900 14 C 2.712213 3.177684 3.237340 4.083922 3.486044 15 H 2.819455 3.486044 2.961193 4.218359 4.070950 16 H 3.528920 4.083922 4.094956 5.062749 4.218359 6 7 8 9 10 6 C 0.000000 7 H 1.087499 0.000000 8 H 1.089098 1.818648 0.000000 9 C 2.712213 2.819455 3.528920 0.000000 10 C 3.177684 3.486044 4.083922 1.403164 0.000000 11 H 3.237340 2.961193 4.094956 1.090304 2.141766 12 H 4.083922 4.218359 5.062749 2.153733 1.089098 13 H 3.486044 4.070950 4.218359 2.147818 1.087499 14 C 2.037770 2.414913 2.489284 1.403164 2.438272 15 H 2.414913 3.138900 2.578872 2.147818 2.739225 16 H 2.489284 2.578872 2.674119 2.153733 3.415847 11 12 13 14 15 11 H 0.000000 12 H 2.462872 0.000000 13 H 3.088098 1.818648 0.000000 14 C 2.141766 3.415847 2.739225 0.000000 15 H 3.088098 3.801506 2.592286 1.087499 0.000000 16 H 2.462872 4.298897 3.801506 1.089098 1.818648 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.262898 1.438384 0.000000 2 6 0 0.262898 0.984384 1.219136 3 1 0 -1.277397 1.837826 0.000000 4 1 0 -0.190672 1.323394 2.149448 5 1 0 1.335744 0.823991 1.296143 6 6 0 0.262898 0.984384 -1.219136 7 1 0 1.335744 0.823991 -1.296143 8 1 0 -0.190672 1.323394 -2.149448 9 6 0 0.262898 -1.438384 0.000000 10 6 0 -0.262898 -0.984384 1.219136 11 1 0 1.277397 -1.837826 0.000000 12 1 0 0.190672 -1.323394 2.149448 13 1 0 -1.335744 -0.823991 1.296143 14 6 0 -0.262898 -0.984384 -1.219136 15 1 0 -1.335744 -0.823991 -1.296143 16 1 0 0.190672 -1.323394 -2.149448 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5001905 3.9366675 2.4116765 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 32 symmetry adapted cartesian basis functions of BU symmetry. There are 32 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 32 symmetry adapted basis functions of BU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1775667161 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 3.09D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\PTFRECHAIR.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000137 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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=23377770. 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) = -234.556586192 A.U. after 10 cycles NFock= 10 Conv=0.16D-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 -0.001540955 -0.001457528 0.000000000 2 6 0.001644779 0.002395911 -0.000570629 3 1 0.000274974 0.000571066 0.000000000 4 1 -0.000306432 -0.000602332 -0.000215294 5 1 -0.000076658 -0.000195763 0.000064229 6 6 0.001644779 0.002395911 0.000570629 7 1 -0.000076658 -0.000195763 -0.000064229 8 1 -0.000306432 -0.000602332 0.000215294 9 6 0.001540955 0.001457528 0.000000000 10 6 -0.001644779 -0.002395911 -0.000570629 11 1 -0.000274974 -0.000571066 0.000000000 12 1 0.000306432 0.000602332 -0.000215294 13 1 0.000076658 0.000195763 0.000064229 14 6 -0.001644779 -0.002395911 0.000570629 15 1 0.000076658 0.000195763 -0.000064229 16 1 0.000306432 0.000602332 0.000215294 ------------------------------------------------------------------- Cartesian Forces: Max 0.002395911 RMS 0.000990497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001275479 RMS 0.000324997 Search for a local minimum. Step number 2 out of a maximum of 98 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= -2.16D-03 DEPred=-2.24D-03 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 5.0454D-01 4.3999D-01 Trust test= 9.65D-01 RLast= 1.47D-01 DXMaxT set to 4.40D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00781 0.01597 0.02305 0.02338 0.03456 Eigenvalues --- 0.04370 0.04394 0.05903 0.05910 0.06198 Eigenvalues --- 0.06684 0.06877 0.06976 0.06980 0.08016 Eigenvalues --- 0.08027 0.08027 0.08046 0.08554 0.08837 Eigenvalues --- 0.09322 0.10506 0.11582 0.14388 0.14615 Eigenvalues --- 0.14953 0.17045 0.22082 0.36428 0.36482 Eigenvalues --- 0.36482 0.36482 0.36499 0.36616 0.36698 Eigenvalues --- 0.36698 0.36698 0.36749 0.43312 0.44805 Eigenvalues --- 0.47443 0.49244 RFO step: Lambda=-1.13895138D-04 EMin= 7.81331525D-03 Quartic linear search produced a step of -0.00066. Iteration 1 RMS(Cart)= 0.00254409 RMS(Int)= 0.00001546 Iteration 2 RMS(Cart)= 0.00001341 RMS(Int)= 0.00001061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001061 ClnCor: largest displacement from symmetrization is 6.28D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65160 -0.00072 -0.00002 -0.00089 -0.00091 2.65069 R2 2.06038 0.00005 -0.00002 0.00080 0.00078 2.06116 R3 2.65160 -0.00072 -0.00002 -0.00089 -0.00091 2.65069 R4 2.05810 -0.00013 -0.00002 0.00025 0.00023 2.05833 R5 2.05508 0.00005 -0.00002 0.00075 0.00073 2.05580 R6 3.85083 -0.00128 -0.00002 -0.01422 -0.01424 3.83659 R7 2.05508 0.00005 -0.00002 0.00075 0.00073 2.05580 R8 2.05810 -0.00013 -0.00002 0.00025 0.00023 2.05833 R9 3.85083 -0.00128 -0.00002 -0.01422 -0.01424 3.83659 R10 2.65160 -0.00072 -0.00002 -0.00089 -0.00091 2.65069 R11 2.06038 0.00005 -0.00002 0.00080 0.00078 2.06116 R12 2.65160 -0.00072 -0.00002 -0.00089 -0.00091 2.65069 R13 2.05810 -0.00013 -0.00002 0.00025 0.00023 2.05833 R14 2.05508 0.00005 -0.00002 0.00075 0.00073 2.05580 R15 2.05508 0.00005 -0.00002 0.00075 0.00073 2.05580 R16 2.05810 -0.00013 -0.00002 0.00025 0.00023 2.05833 A1 2.05692 0.00000 0.00000 -0.00201 -0.00203 2.05489 A2 2.10574 -0.00012 0.00000 -0.00036 -0.00038 2.10536 A3 2.05692 0.00000 0.00000 -0.00201 -0.00203 2.05489 A4 2.07762 -0.00024 0.00000 -0.00246 -0.00248 2.07514 A5 2.07022 -0.00006 0.00000 -0.00142 -0.00143 2.06879 A6 1.78842 0.00019 -0.00001 0.00340 0.00339 1.79181 A7 1.97825 -0.00004 0.00001 -0.00197 -0.00198 1.97627 A8 1.76530 0.00045 -0.00001 0.00563 0.00562 1.77092 A9 1.68309 -0.00004 0.00000 0.00099 0.00099 1.68408 A10 2.07022 -0.00006 0.00000 -0.00142 -0.00143 2.06879 A11 2.07762 -0.00024 0.00000 -0.00246 -0.00248 2.07514 A12 1.78842 0.00019 -0.00001 0.00340 0.00339 1.79181 A13 1.97825 -0.00004 0.00001 -0.00197 -0.00198 1.97627 A14 1.68309 -0.00004 0.00000 0.00099 0.00099 1.68408 A15 1.76530 0.00045 -0.00001 0.00563 0.00562 1.77092 A16 2.05692 0.00000 0.00000 -0.00201 -0.00203 2.05489 A17 2.10574 -0.00012 0.00000 -0.00036 -0.00038 2.10536 A18 2.05692 0.00000 0.00000 -0.00201 -0.00203 2.05489 A19 1.78842 0.00019 -0.00001 0.00340 0.00339 1.79181 A20 1.76530 0.00045 -0.00001 0.00563 0.00562 1.77092 A21 1.68309 -0.00004 0.00000 0.00099 0.00099 1.68408 A22 2.07762 -0.00024 0.00000 -0.00246 -0.00248 2.07514 A23 2.07022 -0.00006 0.00000 -0.00142 -0.00143 2.06879 A24 1.97825 -0.00004 0.00001 -0.00197 -0.00198 1.97627 A25 1.78842 0.00019 -0.00001 0.00340 0.00339 1.79181 A26 1.68309 -0.00004 0.00000 0.00099 0.00099 1.68408 A27 1.76530 0.00045 -0.00001 0.00563 0.00562 1.77092 A28 2.07022 -0.00006 0.00000 -0.00142 -0.00143 2.06879 A29 2.07762 -0.00024 0.00000 -0.00246 -0.00248 2.07514 A30 1.97825 -0.00004 0.00001 -0.00197 -0.00198 1.97627 D1 -0.34164 -0.00059 0.00002 -0.01458 -0.01455 -0.35619 D2 -2.87245 0.00003 0.00000 -0.00370 -0.00370 -2.87615 D3 1.58585 -0.00002 0.00000 -0.00647 -0.00646 1.57938 D4 -3.09975 -0.00025 0.00000 -0.00149 -0.00148 -3.10123 D5 0.65263 0.00037 -0.00002 0.00939 0.00936 0.66199 D6 -1.17226 0.00032 -0.00001 0.00662 0.00660 -1.16566 D7 -0.65263 -0.00037 0.00002 -0.00939 -0.00936 -0.66199 D8 3.09975 0.00025 0.00000 0.00149 0.00148 3.10123 D9 1.17226 -0.00032 0.00001 -0.00662 -0.00660 1.16566 D10 2.87245 -0.00003 0.00000 0.00370 0.00370 2.87615 D11 0.34164 0.00059 -0.00002 0.01458 0.01455 0.35619 D12 -1.58585 0.00002 0.00000 0.00647 0.00646 -1.57938 D13 0.94762 -0.00004 0.00001 -0.00253 -0.00253 0.94509 D14 3.10107 -0.00005 0.00000 -0.00170 -0.00169 3.09937 D15 -1.16831 -0.00001 0.00001 -0.00226 -0.00225 -1.17056 D16 3.10107 -0.00005 0.00000 -0.00170 -0.00169 3.09937 D17 -1.02867 -0.00006 0.00000 -0.00086 -0.00086 -1.02953 D18 0.98514 -0.00002 0.00000 -0.00142 -0.00142 0.98373 D19 -1.16831 -0.00001 0.00001 -0.00226 -0.00225 -1.17056 D20 0.98514 -0.00002 0.00000 -0.00142 -0.00142 0.98373 D21 2.99895 0.00002 0.00000 -0.00198 -0.00197 2.99698 D22 -0.94762 0.00004 -0.00001 0.00253 0.00253 -0.94509 D23 1.16831 0.00001 -0.00001 0.00226 0.00225 1.17056 D24 -3.10107 0.00005 0.00000 0.00170 0.00169 -3.09937 D25 1.16831 0.00001 -0.00001 0.00226 0.00225 1.17056 D26 -2.99895 -0.00002 0.00000 0.00198 0.00197 -2.99698 D27 -0.98514 0.00002 0.00000 0.00142 0.00142 -0.98373 D28 -3.10107 0.00005 0.00000 0.00170 0.00169 -3.09937 D29 -0.98514 0.00002 0.00000 0.00142 0.00142 -0.98373 D30 1.02867 0.00006 0.00000 0.00086 0.00086 1.02953 D31 1.58585 -0.00002 0.00000 -0.00647 -0.00646 1.57938 D32 -0.34164 -0.00059 0.00002 -0.01458 -0.01455 -0.35619 D33 -2.87245 0.00003 0.00000 -0.00370 -0.00370 -2.87615 D34 -1.17226 0.00032 -0.00001 0.00662 0.00660 -1.16566 D35 -3.09975 -0.00025 0.00000 -0.00149 -0.00148 -3.10123 D36 0.65263 0.00037 -0.00002 0.00939 0.00936 0.66199 D37 1.17226 -0.00032 0.00001 -0.00662 -0.00660 1.16566 D38 -0.65263 -0.00037 0.00002 -0.00939 -0.00936 -0.66199 D39 3.09975 0.00025 0.00000 0.00149 0.00148 3.10123 D40 -1.58585 0.00002 0.00000 0.00647 0.00646 -1.57938 D41 2.87245 -0.00003 0.00000 0.00370 0.00370 2.87615 D42 0.34164 0.00059 -0.00002 0.01458 0.01455 0.35619 Item Value Threshold Converged? Maximum Force 0.001275 0.000015 NO RMS Force 0.000325 0.000010 NO Maximum Displacement 0.008935 0.000060 NO RMS Displacement 0.002550 0.000040 NO Predicted change in Energy=-5.699087D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.272825 -1.436278 0.000000 2 6 0 -0.253538 -0.982946 1.218586 3 1 0 1.292817 -1.822649 0.000000 4 1 0 0.201278 -1.323875 2.147733 5 1 0 -1.328172 -0.832757 1.296675 6 6 0 -0.253538 -0.982946 -1.218586 7 1 0 -1.328172 -0.832757 -1.296675 8 1 0 0.201278 -1.323875 -2.147733 9 6 0 -0.272825 1.436278 0.000000 10 6 0 0.253538 0.982946 1.218586 11 1 0 -1.292817 1.822649 0.000000 12 1 0 -0.201278 1.323875 2.147733 13 1 0 1.328172 0.832757 1.296675 14 6 0 0.253538 0.982946 -1.218586 15 1 0 1.328172 0.832757 -1.296675 16 1 0 -0.201278 1.323875 -2.147733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402683 0.000000 3 H 1.090718 2.140389 0.000000 4 H 2.151862 1.089222 2.460282 0.000000 5 H 2.146810 1.087885 3.087205 1.817887 0.000000 6 C 1.402683 2.437172 2.140389 3.413970 2.739331 7 H 2.146810 2.739331 3.087205 3.800573 2.593350 8 H 2.151862 3.413970 2.460282 4.295465 3.800573 9 C 2.923920 2.708868 3.615500 3.529302 2.818447 10 C 2.708868 2.030235 3.230544 2.487462 2.409290 11 H 3.615500 3.230544 4.469195 4.092150 2.955300 12 H 3.529302 2.487462 4.092150 2.678177 2.577839 13 H 2.818447 2.409290 2.955300 2.577839 3.135300 14 C 2.708868 3.172012 3.230544 4.081207 3.482114 15 H 2.818447 3.482114 2.955300 4.217215 4.068853 16 H 3.529302 4.081207 4.092150 5.061981 4.217215 6 7 8 9 10 6 C 0.000000 7 H 1.087885 0.000000 8 H 1.089222 1.817887 0.000000 9 C 2.708868 2.818447 3.529302 0.000000 10 C 3.172012 3.482114 4.081207 1.402683 0.000000 11 H 3.230544 2.955300 4.092150 1.090718 2.140389 12 H 4.081207 4.217215 5.061981 2.151862 1.089222 13 H 3.482114 4.068853 4.217215 2.146810 1.087885 14 C 2.030235 2.409290 2.487462 1.402683 2.437172 15 H 2.409290 3.135300 2.577839 2.146810 2.739331 16 H 2.487462 2.577839 2.678177 2.151862 3.413970 11 12 13 14 15 11 H 0.000000 12 H 2.460282 0.000000 13 H 3.087205 1.817887 0.000000 14 C 2.140389 3.413970 2.739331 0.000000 15 H 3.087205 3.800573 2.593350 1.087885 0.000000 16 H 2.460282 4.295465 3.800573 1.089222 1.817887 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.261366 1.438407 0.000000 2 6 0 0.261366 0.980893 1.218586 3 1 0 -1.278245 1.832898 0.000000 4 1 0 -0.190717 1.325438 2.147733 5 1 0 1.334769 0.822142 1.296675 6 6 0 0.261366 0.980893 -1.218586 7 1 0 1.334769 0.822142 -1.296675 8 1 0 -0.190717 1.325438 -2.147733 9 6 0 0.261366 -1.438407 0.000000 10 6 0 -0.261366 -0.980893 1.218586 11 1 0 1.278245 -1.832898 0.000000 12 1 0 0.190717 -1.325438 2.147733 13 1 0 -1.334769 -0.822142 1.296675 14 6 0 -0.261366 -0.980893 -1.218586 15 1 0 -1.334769 -0.822142 -1.296675 16 1 0 0.190717 -1.325438 -2.147733 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5061971 3.9495425 2.4168186 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 32 symmetry adapted cartesian basis functions of BU symmetry. There are 32 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 32 symmetry adapted basis functions of BU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3739147938 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 3.10D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\PTFRECHAIR.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000030 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. 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) = -234.556680216 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0102 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 -0.000145117 -0.001179248 0.000000000 2 6 0.000625459 0.002233941 0.000217567 3 1 -0.000034596 0.000266937 0.000000000 4 1 -0.000231075 -0.000281816 -0.000136855 5 1 0.000066182 -0.000286012 0.000065544 6 6 0.000625459 0.002233941 -0.000217567 7 1 0.000066182 -0.000286012 -0.000065544 8 1 -0.000231075 -0.000281816 0.000136855 9 6 0.000145117 0.001179248 0.000000000 10 6 -0.000625459 -0.002233941 0.000217567 11 1 0.000034596 -0.000266937 0.000000000 12 1 0.000231075 0.000281816 -0.000136855 13 1 -0.000066182 0.000286012 0.000065544 14 6 -0.000625459 -0.002233941 -0.000217567 15 1 -0.000066182 0.000286012 -0.000065544 16 1 0.000231075 0.000281816 0.000136855 ------------------------------------------------------------------- Cartesian Forces: Max 0.002233941 RMS 0.000731045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001264429 RMS 0.000233015 Search for a local minimum. Step number 3 out of a maximum of 98 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= -9.40D-05 DEPred=-5.70D-05 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 4.82D-02 DXNew= 7.3997D-01 1.4445D-01 Trust test= 1.65D+00 RLast= 4.82D-02 DXMaxT set to 4.40D-01 ITU= 1 1 0 Eigenvalues --- 0.00782 0.01232 0.01635 0.02309 0.03083 Eigenvalues --- 0.03461 0.04375 0.05794 0.05883 0.05890 Eigenvalues --- 0.06218 0.06692 0.06974 0.06997 0.07422 Eigenvalues --- 0.08019 0.08032 0.08052 0.08177 0.09351 Eigenvalues --- 0.09353 0.10509 0.11618 0.14553 0.14733 Eigenvalues --- 0.14891 0.17070 0.22087 0.36482 0.36482 Eigenvalues --- 0.36482 0.36499 0.36520 0.36607 0.36698 Eigenvalues --- 0.36698 0.36698 0.37515 0.43317 0.44806 Eigenvalues --- 0.47443 0.55402 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.12919534D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.85593 -1.85593 Iteration 1 RMS(Cart)= 0.00760868 RMS(Int)= 0.00010549 Iteration 2 RMS(Cart)= 0.00007090 RMS(Int)= 0.00008651 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008651 ClnCor: largest displacement from symmetrization is 2.37D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65069 0.00024 -0.00169 0.00373 0.00205 2.65273 R2 2.06116 -0.00013 0.00145 -0.00028 0.00117 2.06233 R3 2.65069 0.00024 -0.00169 0.00373 0.00205 2.65273 R4 2.05833 -0.00012 0.00043 0.00012 0.00056 2.05889 R5 2.05580 -0.00010 0.00135 -0.00014 0.00121 2.05701 R6 3.83659 -0.00126 -0.02643 -0.02707 -0.05350 3.78309 R7 2.05580 -0.00010 0.00135 -0.00014 0.00121 2.05701 R8 2.05833 -0.00012 0.00043 0.00012 0.00056 2.05889 R9 3.83659 -0.00126 -0.02643 -0.02707 -0.05350 3.78309 R10 2.65069 0.00024 -0.00169 0.00373 0.00205 2.65273 R11 2.06116 -0.00013 0.00145 -0.00028 0.00117 2.06233 R12 2.65069 0.00024 -0.00169 0.00373 0.00205 2.65273 R13 2.05833 -0.00012 0.00043 0.00012 0.00056 2.05889 R14 2.05580 -0.00010 0.00135 -0.00014 0.00121 2.05701 R15 2.05580 -0.00010 0.00135 -0.00014 0.00121 2.05701 R16 2.05833 -0.00012 0.00043 0.00012 0.00056 2.05889 A1 2.05489 0.00000 -0.00377 -0.00041 -0.00438 2.05051 A2 2.10536 -0.00006 -0.00071 -0.00100 -0.00185 2.10351 A3 2.05489 0.00000 -0.00377 -0.00041 -0.00438 2.05051 A4 2.07514 -0.00011 -0.00461 -0.00105 -0.00587 2.06926 A5 2.06879 -0.00005 -0.00265 -0.00156 -0.00433 2.06446 A6 1.79181 0.00008 0.00630 0.00197 0.00826 1.80007 A7 1.97627 -0.00007 -0.00368 -0.00299 -0.00685 1.96942 A8 1.77092 0.00022 0.01044 0.00306 0.01353 1.78445 A9 1.68408 0.00010 0.00184 0.00443 0.00630 1.69038 A10 2.06879 -0.00005 -0.00265 -0.00156 -0.00433 2.06446 A11 2.07514 -0.00011 -0.00461 -0.00105 -0.00587 2.06926 A12 1.79181 0.00008 0.00630 0.00197 0.00826 1.80007 A13 1.97627 -0.00007 -0.00368 -0.00299 -0.00685 1.96942 A14 1.68408 0.00010 0.00184 0.00443 0.00630 1.69038 A15 1.77092 0.00022 0.01044 0.00306 0.01353 1.78445 A16 2.05489 0.00000 -0.00377 -0.00041 -0.00438 2.05051 A17 2.10536 -0.00006 -0.00071 -0.00100 -0.00185 2.10351 A18 2.05489 0.00000 -0.00377 -0.00041 -0.00438 2.05051 A19 1.79181 0.00008 0.00630 0.00197 0.00826 1.80007 A20 1.77092 0.00022 0.01044 0.00306 0.01353 1.78445 A21 1.68408 0.00010 0.00184 0.00443 0.00630 1.69038 A22 2.07514 -0.00011 -0.00461 -0.00105 -0.00587 2.06926 A23 2.06879 -0.00005 -0.00265 -0.00156 -0.00433 2.06446 A24 1.97627 -0.00007 -0.00368 -0.00299 -0.00685 1.96942 A25 1.79181 0.00008 0.00630 0.00197 0.00826 1.80007 A26 1.68408 0.00010 0.00184 0.00443 0.00630 1.69038 A27 1.77092 0.00022 0.01044 0.00306 0.01353 1.78445 A28 2.06879 -0.00005 -0.00265 -0.00156 -0.00433 2.06446 A29 2.07514 -0.00011 -0.00461 -0.00105 -0.00587 2.06926 A30 1.97627 -0.00007 -0.00368 -0.00299 -0.00685 1.96942 D1 -0.35619 -0.00030 -0.02700 -0.00632 -0.03324 -0.38943 D2 -2.87615 0.00012 -0.00687 0.00426 -0.00266 -2.87881 D3 1.57938 -0.00004 -0.01200 -0.00170 -0.01369 1.56569 D4 -3.10123 -0.00014 -0.00275 -0.00116 -0.00385 -3.10508 D5 0.66199 0.00028 0.01738 0.00941 0.02673 0.68872 D6 -1.16566 0.00012 0.01225 0.00346 0.01569 -1.14996 D7 -0.66199 -0.00028 -0.01738 -0.00941 -0.02673 -0.68872 D8 3.10123 0.00014 0.00275 0.00116 0.00385 3.10508 D9 1.16566 -0.00012 -0.01225 -0.00346 -0.01569 1.14996 D10 2.87615 -0.00012 0.00687 -0.00426 0.00266 2.87881 D11 0.35619 0.00030 0.02700 0.00632 0.03324 0.38943 D12 -1.57938 0.00004 0.01200 0.00170 0.01369 -1.56569 D13 0.94509 0.00000 -0.00470 -0.00062 -0.00536 0.93973 D14 3.09937 0.00000 -0.00315 0.00023 -0.00290 3.09647 D15 -1.17056 0.00000 -0.00418 -0.00098 -0.00517 -1.17573 D16 3.09937 0.00000 -0.00315 0.00023 -0.00290 3.09647 D17 -1.02953 -0.00001 -0.00159 0.00109 -0.00045 -1.02997 D18 0.98373 0.00000 -0.00263 -0.00012 -0.00272 0.98101 D19 -1.17056 0.00000 -0.00418 -0.00098 -0.00517 -1.17573 D20 0.98373 0.00000 -0.00263 -0.00012 -0.00272 0.98101 D21 2.99698 0.00000 -0.00366 -0.00133 -0.00499 2.99199 D22 -0.94509 0.00000 0.00470 0.00062 0.00536 -0.93973 D23 1.17056 0.00000 0.00418 0.00098 0.00517 1.17573 D24 -3.09937 0.00000 0.00315 -0.00023 0.00290 -3.09647 D25 1.17056 0.00000 0.00418 0.00098 0.00517 1.17573 D26 -2.99698 0.00000 0.00366 0.00133 0.00499 -2.99199 D27 -0.98373 0.00000 0.00263 0.00012 0.00272 -0.98101 D28 -3.09937 0.00000 0.00315 -0.00023 0.00290 -3.09647 D29 -0.98373 0.00000 0.00263 0.00012 0.00272 -0.98101 D30 1.02953 0.00001 0.00159 -0.00109 0.00045 1.02997 D31 1.57938 -0.00004 -0.01200 -0.00170 -0.01369 1.56569 D32 -0.35619 -0.00030 -0.02700 -0.00632 -0.03324 -0.38943 D33 -2.87615 0.00012 -0.00687 0.00426 -0.00266 -2.87881 D34 -1.16566 0.00012 0.01225 0.00346 0.01569 -1.14996 D35 -3.10123 -0.00014 -0.00275 -0.00116 -0.00385 -3.10508 D36 0.66199 0.00028 0.01738 0.00941 0.02673 0.68872 D37 1.16566 -0.00012 -0.01225 -0.00346 -0.01569 1.14996 D38 -0.66199 -0.00028 -0.01738 -0.00941 -0.02673 -0.68872 D39 3.10123 0.00014 0.00275 0.00116 0.00385 3.10508 D40 -1.57938 0.00004 0.01200 0.00170 0.01369 -1.56569 D41 2.87615 -0.00012 0.00687 -0.00426 0.00266 2.87881 D42 0.35619 0.00030 0.02700 0.00632 0.03324 0.38943 Item Value Threshold Converged? Maximum Force 0.001264 0.000015 NO RMS Force 0.000233 0.000010 NO Maximum Displacement 0.025797 0.000060 NO RMS Displacement 0.007624 0.000040 NO Predicted change in Energy=-1.195289D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269962 -1.432697 0.000000 2 6 0 -0.249786 -0.969294 1.218884 3 1 0 1.294059 -1.809846 0.000000 4 1 0 0.200386 -1.323865 2.145529 5 1 0 -1.325824 -0.826099 1.299649 6 6 0 -0.249786 -0.969294 -1.218884 7 1 0 -1.325824 -0.826099 -1.299649 8 1 0 0.200386 -1.323865 -2.145529 9 6 0 -0.269962 1.432697 0.000000 10 6 0 0.249786 0.969294 1.218884 11 1 0 -1.294059 1.809846 0.000000 12 1 0 -0.200386 1.323865 2.145529 13 1 0 1.325824 0.826099 1.299649 14 6 0 0.249786 0.969294 -1.218884 15 1 0 1.325824 0.826099 -1.299649 16 1 0 -0.200386 1.323865 -2.145529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403766 0.000000 3 H 1.091337 2.139080 0.000000 4 H 2.149414 1.089516 2.456744 0.000000 5 H 2.145595 1.088525 3.085552 1.814553 0.000000 6 C 1.403766 2.437769 2.139080 3.412866 2.742512 7 H 2.145595 2.742512 3.085552 3.800834 2.599297 8 H 2.149414 3.412866 2.456744 4.291058 3.800834 9 C 2.915818 2.693631 3.600034 3.524649 2.811777 10 C 2.693631 2.001923 3.209331 2.473801 2.390085 11 H 3.600034 3.209331 4.449778 4.081275 2.939099 12 H 3.524649 2.473801 4.081275 2.677890 2.569916 13 H 2.811777 2.390085 2.939099 2.569916 3.124259 14 C 2.693631 3.154428 3.209331 4.071891 3.471166 15 H 2.811777 3.471166 2.939099 4.214048 4.064153 16 H 3.524649 4.071891 4.081275 5.058090 4.214048 6 7 8 9 10 6 C 0.000000 7 H 1.088525 0.000000 8 H 1.089516 1.814553 0.000000 9 C 2.693631 2.811777 3.524649 0.000000 10 C 3.154428 3.471166 4.071891 1.403766 0.000000 11 H 3.209331 2.939099 4.081275 1.091337 2.139080 12 H 4.071891 4.214048 5.058090 2.149414 1.089516 13 H 3.471166 4.064153 4.214048 2.145595 1.088525 14 C 2.001923 2.390085 2.473801 1.403766 2.437769 15 H 2.390085 3.124259 2.569916 2.145595 2.742512 16 H 2.473801 2.569916 2.677890 2.149414 3.412866 11 12 13 14 15 11 H 0.000000 12 H 2.456744 0.000000 13 H 3.085552 1.814553 0.000000 14 C 2.139080 3.412866 2.742512 0.000000 15 H 3.085552 3.800834 2.599297 1.088525 0.000000 16 H 2.456744 4.291058 3.800834 1.089516 1.814553 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.257918 1.434914 0.000000 2 6 0 0.257918 0.967162 1.218884 3 1 0 -1.278812 1.820651 0.000000 4 1 0 -0.189259 1.325501 2.145529 5 1 0 1.332716 0.814934 1.299649 6 6 0 0.257918 0.967162 -1.218884 7 1 0 1.332716 0.814934 -1.299649 8 1 0 -0.189259 1.325501 -2.145529 9 6 0 0.257918 -1.434914 0.000000 10 6 0 -0.257918 -0.967162 1.218884 11 1 0 1.278812 -1.820651 0.000000 12 1 0 0.189259 -1.325501 2.145529 13 1 0 -1.332716 -0.814934 1.299649 14 6 0 -0.257918 -0.967162 -1.218884 15 1 0 -1.332716 -0.814934 -1.299649 16 1 0 0.189259 -1.325501 -2.145529 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5108297 4.0062818 2.4359373 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 32 symmetry adapted cartesian basis functions of BU symmetry. There are 32 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 32 symmetry adapted basis functions of BU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9856034726 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 3.10D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\PTFRECHAIR.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000388 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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=23377770. 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) = -234.556828703 A.U. after 10 cycles NFock= 10 Conv=0.16D-08 -V/T= 2.0102 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 0.001744899 -0.000750278 0.000000000 2 6 -0.001015235 0.001477757 0.000679717 3 1 -0.000527491 -0.000337662 0.000000000 4 1 0.000074413 0.000274295 -0.000017571 5 1 0.000158174 -0.000466118 0.000011034 6 6 -0.001015235 0.001477757 -0.000679717 7 1 0.000158174 -0.000466118 -0.000011034 8 1 0.000074413 0.000274295 0.000017571 9 6 -0.001744899 0.000750278 0.000000000 10 6 0.001015235 -0.001477757 0.000679717 11 1 0.000527491 0.000337662 0.000000000 12 1 -0.000074413 -0.000274295 -0.000017571 13 1 -0.000158174 0.000466118 0.000011034 14 6 0.001015235 -0.001477757 -0.000679717 15 1 -0.000158174 0.000466118 -0.000011034 16 1 -0.000074413 -0.000274295 0.000017571 ------------------------------------------------------------------- Cartesian Forces: Max 0.001744899 RMS 0.000707101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000989395 RMS 0.000287671 Search for a local minimum. Step number 4 out of a maximum of 98 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= -1.48D-04 DEPred=-1.20D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 7.3997D-01 3.8858D-01 Trust test= 1.24D+00 RLast= 1.30D-01 DXMaxT set to 4.40D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00786 0.00939 0.01615 0.02318 0.02966 Eigenvalues --- 0.03471 0.04327 0.05800 0.05833 0.05838 Eigenvalues --- 0.06265 0.06701 0.06957 0.07067 0.07376 Eigenvalues --- 0.08028 0.08045 0.08066 0.08223 0.09422 Eigenvalues --- 0.10398 0.10519 0.11708 0.14410 0.14746 Eigenvalues --- 0.14895 0.17121 0.22097 0.36482 0.36482 Eigenvalues --- 0.36482 0.36499 0.36531 0.36611 0.36698 Eigenvalues --- 0.36698 0.36698 0.37816 0.43306 0.44791 Eigenvalues --- 0.47443 0.58695 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.70240206D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.72109 -1.73920 1.01811 Iteration 1 RMS(Cart)= 0.00428650 RMS(Int)= 0.00003666 Iteration 2 RMS(Cart)= 0.00002927 RMS(Int)= 0.00002344 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002344 ClnCor: largest displacement from symmetrization is 9.27D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65273 0.00099 0.00240 0.00082 0.00322 2.65596 R2 2.06233 -0.00038 0.00005 -0.00036 -0.00031 2.06202 R3 2.65273 0.00099 0.00240 0.00082 0.00322 2.65596 R4 2.05889 -0.00007 0.00016 0.00022 0.00038 2.05927 R5 2.05701 -0.00022 0.00013 0.00022 0.00035 2.05736 R6 3.78309 -0.00067 -0.02408 -0.01083 -0.03491 3.74817 R7 2.05701 -0.00022 0.00013 0.00022 0.00035 2.05736 R8 2.05889 -0.00007 0.00016 0.00022 0.00038 2.05927 R9 3.78309 -0.00067 -0.02408 -0.01083 -0.03491 3.74817 R10 2.65273 0.00099 0.00240 0.00082 0.00322 2.65596 R11 2.06233 -0.00038 0.00005 -0.00036 -0.00031 2.06202 R12 2.65273 0.00099 0.00240 0.00082 0.00322 2.65596 R13 2.05889 -0.00007 0.00016 0.00022 0.00038 2.05927 R14 2.05701 -0.00022 0.00013 0.00022 0.00035 2.05736 R15 2.05701 -0.00022 0.00013 0.00022 0.00035 2.05736 R16 2.05889 -0.00007 0.00016 0.00022 0.00038 2.05927 A1 2.05051 0.00012 -0.00109 0.00159 0.00056 2.05106 A2 2.10351 -0.00023 -0.00094 -0.00449 -0.00545 2.09806 A3 2.05051 0.00012 -0.00109 0.00159 0.00056 2.05106 A4 2.06926 -0.00004 -0.00171 -0.00196 -0.00366 2.06561 A5 2.06446 0.00001 -0.00166 -0.00149 -0.00323 2.06123 A6 1.80007 0.00000 0.00250 0.00294 0.00547 1.80554 A7 1.96942 -0.00003 -0.00292 -0.00100 -0.00396 1.96546 A8 1.78445 -0.00021 0.00403 -0.00012 0.00389 1.78835 A9 1.69038 0.00031 0.00353 0.00443 0.00796 1.69834 A10 2.06446 0.00001 -0.00166 -0.00149 -0.00323 2.06123 A11 2.06926 -0.00004 -0.00171 -0.00196 -0.00366 2.06561 A12 1.80007 0.00000 0.00250 0.00294 0.00547 1.80554 A13 1.96942 -0.00003 -0.00292 -0.00100 -0.00396 1.96546 A14 1.69038 0.00031 0.00353 0.00443 0.00796 1.69834 A15 1.78445 -0.00021 0.00403 -0.00012 0.00389 1.78835 A16 2.05051 0.00012 -0.00109 0.00159 0.00056 2.05106 A17 2.10351 -0.00023 -0.00094 -0.00449 -0.00545 2.09806 A18 2.05051 0.00012 -0.00109 0.00159 0.00056 2.05106 A19 1.80007 0.00000 0.00250 0.00294 0.00547 1.80554 A20 1.78445 -0.00021 0.00403 -0.00012 0.00389 1.78835 A21 1.69038 0.00031 0.00353 0.00443 0.00796 1.69834 A22 2.06926 -0.00004 -0.00171 -0.00196 -0.00366 2.06561 A23 2.06446 0.00001 -0.00166 -0.00149 -0.00323 2.06123 A24 1.96942 -0.00003 -0.00292 -0.00100 -0.00396 1.96546 A25 1.80007 0.00000 0.00250 0.00294 0.00547 1.80554 A26 1.69038 0.00031 0.00353 0.00443 0.00796 1.69834 A27 1.78445 -0.00021 0.00403 -0.00012 0.00389 1.78835 A28 2.06446 0.00001 -0.00166 -0.00149 -0.00323 2.06123 A29 2.06926 -0.00004 -0.00171 -0.00196 -0.00366 2.06561 A30 1.96942 -0.00003 -0.00292 -0.00100 -0.00396 1.96546 D1 -0.38943 0.00021 -0.00916 -0.00022 -0.00937 -0.39880 D2 -2.87881 0.00030 0.00185 0.00727 0.00911 -2.86970 D3 1.56569 -0.00007 -0.00329 0.00071 -0.00259 1.56310 D4 -3.10508 0.00015 -0.00127 0.00268 0.00141 -3.10367 D5 0.68872 0.00025 0.00974 0.01017 0.01989 0.70861 D6 -1.14996 -0.00012 0.00460 0.00361 0.00820 -1.14177 D7 -0.68872 -0.00025 -0.00974 -0.01017 -0.01989 -0.70861 D8 3.10508 -0.00015 0.00127 -0.00268 -0.00141 3.10367 D9 1.14996 0.00012 -0.00460 -0.00361 -0.00820 1.14177 D10 2.87881 -0.00030 -0.00185 -0.00727 -0.00911 2.86970 D11 0.38943 -0.00021 0.00916 0.00022 0.00937 0.39880 D12 -1.56569 0.00007 0.00329 -0.00071 0.00259 -1.56310 D13 0.93973 0.00026 -0.00129 0.00235 0.00107 0.94080 D14 3.09647 0.00013 -0.00037 0.00135 0.00097 3.09744 D15 -1.17573 0.00014 -0.00144 0.00158 0.00014 -1.17559 D16 3.09647 0.00013 -0.00037 0.00135 0.00097 3.09744 D17 -1.02997 0.00000 0.00055 0.00034 0.00088 -1.02910 D18 0.98101 0.00001 -0.00052 0.00058 0.00004 0.98105 D19 -1.17573 0.00014 -0.00144 0.00158 0.00014 -1.17559 D20 0.98101 0.00001 -0.00052 0.00058 0.00004 0.98105 D21 2.99199 0.00002 -0.00159 0.00081 -0.00079 2.99120 D22 -0.93973 -0.00026 0.00129 -0.00235 -0.00107 -0.94080 D23 1.17573 -0.00014 0.00144 -0.00158 -0.00014 1.17559 D24 -3.09647 -0.00013 0.00037 -0.00135 -0.00097 -3.09744 D25 1.17573 -0.00014 0.00144 -0.00158 -0.00014 1.17559 D26 -2.99199 -0.00002 0.00159 -0.00081 0.00079 -2.99120 D27 -0.98101 -0.00001 0.00052 -0.00058 -0.00004 -0.98105 D28 -3.09647 -0.00013 0.00037 -0.00135 -0.00097 -3.09744 D29 -0.98101 -0.00001 0.00052 -0.00058 -0.00004 -0.98105 D30 1.02997 0.00000 -0.00055 -0.00034 -0.00088 1.02910 D31 1.56569 -0.00007 -0.00329 0.00071 -0.00259 1.56310 D32 -0.38943 0.00021 -0.00916 -0.00022 -0.00937 -0.39880 D33 -2.87881 0.00030 0.00185 0.00727 0.00911 -2.86970 D34 -1.14996 -0.00012 0.00460 0.00361 0.00820 -1.14177 D35 -3.10508 0.00015 -0.00127 0.00268 0.00141 -3.10367 D36 0.68872 0.00025 0.00974 0.01017 0.01989 0.70861 D37 1.14996 0.00012 -0.00460 -0.00361 -0.00820 1.14177 D38 -0.68872 -0.00025 -0.00974 -0.01017 -0.01989 -0.70861 D39 3.10508 -0.00015 0.00127 -0.00268 -0.00141 3.10367 D40 -1.56569 0.00007 0.00329 -0.00071 0.00259 -1.56310 D41 2.87881 -0.00030 -0.00185 -0.00727 -0.00911 2.86970 D42 0.38943 -0.00021 0.00916 0.00022 0.00937 0.39880 Item Value Threshold Converged? Maximum Force 0.000989 0.000015 NO RMS Force 0.000288 0.000010 NO Maximum Displacement 0.017121 0.000060 NO RMS Displacement 0.004288 0.000040 NO Predicted change in Energy=-3.145830D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.270222 -1.431646 0.000000 2 6 0 -0.247926 -0.960234 1.218460 3 1 0 1.293860 -1.809571 0.000000 4 1 0 0.200303 -1.318880 2.144716 5 1 0 -1.325167 -0.825119 1.299585 6 6 0 -0.247926 -0.960234 -1.218460 7 1 0 -1.325167 -0.825119 -1.299585 8 1 0 0.200303 -1.318880 -2.144716 9 6 0 -0.270222 1.431646 0.000000 10 6 0 0.247926 0.960234 1.218460 11 1 0 -1.293860 1.809571 0.000000 12 1 0 -0.200303 1.318880 2.144716 13 1 0 1.325167 0.825119 1.299585 14 6 0 0.247926 0.960234 -1.218460 15 1 0 1.325167 0.825119 -1.299585 16 1 0 -0.200303 1.318880 -2.144716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405472 0.000000 3 H 1.091174 2.140822 0.000000 4 H 2.148816 1.089719 2.456919 0.000000 5 H 2.145242 1.088709 3.085023 1.812487 0.000000 6 C 1.405472 2.436920 2.140822 3.411816 2.742126 7 H 2.145242 2.742126 3.085023 3.799219 2.599169 8 H 2.148816 3.411816 2.456919 4.289432 3.799219 9 C 2.913850 2.684443 3.598867 3.519460 2.809771 10 C 2.684443 1.983449 3.201631 2.460606 2.380900 11 H 3.598867 3.201631 4.449098 4.076706 2.937939 12 H 3.519460 2.460606 4.076706 2.668008 2.564429 13 H 2.809771 2.380900 2.937939 2.564429 3.122107 14 C 2.684443 3.142077 3.201631 4.062952 3.464484 15 H 2.809771 3.464484 2.937939 4.210137 4.062417 16 H 3.519460 4.062952 4.076706 5.051484 4.210137 6 7 8 9 10 6 C 0.000000 7 H 1.088709 0.000000 8 H 1.089719 1.812487 0.000000 9 C 2.684443 2.809771 3.519460 0.000000 10 C 3.142077 3.464484 4.062952 1.405472 0.000000 11 H 3.201631 2.937939 4.076706 1.091174 2.140822 12 H 4.062952 4.210137 5.051484 2.148816 1.089719 13 H 3.464484 4.062417 4.210137 2.145242 1.088709 14 C 1.983449 2.380900 2.460606 1.405472 2.436920 15 H 2.380900 3.122107 2.564429 2.145242 2.742126 16 H 2.460606 2.564429 2.668008 2.148816 3.411816 11 12 13 14 15 11 H 0.000000 12 H 2.456919 0.000000 13 H 3.085023 1.812487 0.000000 14 C 2.140822 3.411816 2.742126 0.000000 15 H 3.085023 3.799219 2.599169 1.088709 0.000000 16 H 2.456919 4.289432 3.799219 1.089719 1.812487 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256866 1.434103 0.000000 2 6 0 0.256866 0.957882 1.218460 3 1 0 -1.276936 1.821553 0.000000 4 1 0 -0.188001 1.320690 2.144716 5 1 0 1.332801 0.812730 1.299585 6 6 0 0.256866 0.957882 -1.218460 7 1 0 1.332801 0.812730 -1.299585 8 1 0 -0.188001 1.320690 -2.144716 9 6 0 0.256866 -1.434103 0.000000 10 6 0 -0.256866 -0.957882 1.218460 11 1 0 1.276936 -1.821553 0.000000 12 1 0 0.188001 -1.320690 2.144716 13 1 0 -1.332801 -0.812730 1.299585 14 6 0 -0.256866 -0.957882 -1.218460 15 1 0 -1.332801 -0.812730 -1.299585 16 1 0 0.188001 -1.320690 -2.144716 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5152681 4.0390111 2.4482203 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 32 symmetry adapted cartesian basis functions of BU symmetry. There are 32 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 32 symmetry adapted basis functions of BU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3349658938 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 3.08D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\PTFRECHAIR.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000478 Ang= 0.05 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. 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) = -234.556896036 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0102 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 0.001366573 -0.000133469 0.000000000 2 6 -0.000886420 0.000677794 0.000606606 3 1 -0.000446021 -0.000305926 0.000000000 4 1 0.000110657 0.000318114 0.000049089 5 1 0.000143374 -0.000254956 -0.000011167 6 6 -0.000886420 0.000677794 -0.000606606 7 1 0.000143374 -0.000254956 0.000011167 8 1 0.000110657 0.000318114 -0.000049089 9 6 -0.001366573 0.000133469 0.000000000 10 6 0.000886420 -0.000677794 0.000606606 11 1 0.000446021 0.000305926 0.000000000 12 1 -0.000110657 -0.000318114 0.000049089 13 1 -0.000143374 0.000254956 -0.000011167 14 6 0.000886420 -0.000677794 -0.000606606 15 1 -0.000143374 0.000254956 0.000011167 16 1 -0.000110657 -0.000318114 -0.000049089 ------------------------------------------------------------------- Cartesian Forces: Max 0.001366573 RMS 0.000491899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000801939 RMS 0.000225069 Search for a local minimum. Step number 5 out of a maximum of 98 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= -6.73D-05 DEPred=-3.15D-05 R= 2.14D+00 TightC=F SS= 1.41D+00 RLast= 7.56D-02 DXNew= 7.3997D-01 2.2673D-01 Trust test= 2.14D+00 RLast= 7.56D-02 DXMaxT set to 4.40D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00780 0.00789 0.01624 0.02322 0.02549 Eigenvalues --- 0.03476 0.04302 0.05774 0.05816 0.05822 Eigenvalues --- 0.06280 0.06694 0.06933 0.07116 0.07176 Eigenvalues --- 0.08043 0.08063 0.08076 0.08258 0.08826 Eigenvalues --- 0.09458 0.10531 0.11762 0.14343 0.14680 Eigenvalues --- 0.15197 0.17116 0.22099 0.36482 0.36482 Eigenvalues --- 0.36482 0.36499 0.36525 0.36585 0.36698 Eigenvalues --- 0.36698 0.36698 0.36997 0.43305 0.44768 Eigenvalues --- 0.47443 0.53971 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.15561931D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.03797 -0.91106 -1.18609 1.05919 Iteration 1 RMS(Cart)= 0.00503603 RMS(Int)= 0.00006516 Iteration 2 RMS(Cart)= 0.00002110 RMS(Int)= 0.00006187 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006187 ClnCor: largest displacement from symmetrization is 1.27D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65596 0.00080 0.00457 -0.00061 0.00396 2.65991 R2 2.06202 -0.00031 -0.00100 -0.00022 -0.00123 2.06079 R3 2.65596 0.00080 0.00457 -0.00061 0.00396 2.65991 R4 2.05927 -0.00002 0.00022 0.00014 0.00036 2.05963 R5 2.05736 -0.00017 -0.00026 0.00007 -0.00018 2.05718 R6 3.74817 -0.00046 -0.02794 -0.00267 -0.03061 3.71756 R7 2.05736 -0.00017 -0.00026 0.00007 -0.00018 2.05718 R8 2.05927 -0.00002 0.00022 0.00014 0.00036 2.05963 R9 3.74817 -0.00046 -0.02794 -0.00267 -0.03061 3.71756 R10 2.65596 0.00080 0.00457 -0.00061 0.00396 2.65991 R11 2.06202 -0.00031 -0.00100 -0.00022 -0.00123 2.06079 R12 2.65596 0.00080 0.00457 -0.00061 0.00396 2.65991 R13 2.05927 -0.00002 0.00022 0.00014 0.00036 2.05963 R14 2.05736 -0.00017 -0.00026 0.00007 -0.00018 2.05718 R15 2.05736 -0.00017 -0.00026 0.00007 -0.00018 2.05718 R16 2.05927 -0.00002 0.00022 0.00014 0.00036 2.05963 A1 2.05106 0.00005 0.00217 -0.00016 0.00221 2.05327 A2 2.09806 -0.00006 -0.00549 0.00035 -0.00507 2.09299 A3 2.05106 0.00005 0.00217 -0.00016 0.00221 2.05327 A4 2.06561 0.00007 -0.00191 0.00025 -0.00151 2.06410 A5 2.06123 0.00000 -0.00239 -0.00015 -0.00255 2.05868 A6 1.80554 -0.00006 0.00313 0.00018 0.00335 1.80889 A7 1.96546 -0.00001 -0.00288 0.00046 -0.00233 1.96313 A8 1.78835 -0.00024 -0.00020 -0.00092 -0.00115 1.78719 A9 1.69834 0.00021 0.00801 -0.00016 0.00784 1.70617 A10 2.06123 0.00000 -0.00239 -0.00015 -0.00255 2.05868 A11 2.06561 0.00007 -0.00191 0.00025 -0.00151 2.06410 A12 1.80554 -0.00006 0.00313 0.00018 0.00335 1.80889 A13 1.96546 -0.00001 -0.00288 0.00046 -0.00233 1.96313 A14 1.69834 0.00021 0.00801 -0.00016 0.00784 1.70617 A15 1.78835 -0.00024 -0.00020 -0.00092 -0.00115 1.78719 A16 2.05106 0.00005 0.00217 -0.00016 0.00221 2.05327 A17 2.09806 -0.00006 -0.00549 0.00035 -0.00507 2.09299 A18 2.05106 0.00005 0.00217 -0.00016 0.00221 2.05327 A19 1.80554 -0.00006 0.00313 0.00018 0.00335 1.80889 A20 1.78835 -0.00024 -0.00020 -0.00092 -0.00115 1.78719 A21 1.69834 0.00021 0.00801 -0.00016 0.00784 1.70617 A22 2.06561 0.00007 -0.00191 0.00025 -0.00151 2.06410 A23 2.06123 0.00000 -0.00239 -0.00015 -0.00255 2.05868 A24 1.96546 -0.00001 -0.00288 0.00046 -0.00233 1.96313 A25 1.80554 -0.00006 0.00313 0.00018 0.00335 1.80889 A26 1.69834 0.00021 0.00801 -0.00016 0.00784 1.70617 A27 1.78835 -0.00024 -0.00020 -0.00092 -0.00115 1.78719 A28 2.06123 0.00000 -0.00239 -0.00015 -0.00255 2.05868 A29 2.06561 0.00007 -0.00191 0.00025 -0.00151 2.06410 A30 1.96546 -0.00001 -0.00288 0.00046 -0.00233 1.96313 D1 -0.39880 0.00026 0.00146 0.00150 0.00290 -0.39590 D2 -2.86970 0.00018 0.01304 0.00046 0.01351 -2.85619 D3 1.56310 -0.00004 0.00242 0.00060 0.00303 1.56613 D4 -3.10367 0.00015 0.00255 0.00144 0.00393 -3.09974 D5 0.70861 0.00007 0.01412 0.00040 0.01455 0.72316 D6 -1.14177 -0.00015 0.00351 0.00055 0.00406 -1.13770 D7 -0.70861 -0.00007 -0.01412 -0.00040 -0.01455 -0.72316 D8 3.10367 -0.00015 -0.00255 -0.00144 -0.00393 3.09974 D9 1.14177 0.00015 -0.00351 -0.00055 -0.00406 1.13770 D10 2.86970 -0.00018 -0.01304 -0.00046 -0.01351 2.85619 D11 0.39880 -0.00026 -0.00146 -0.00150 -0.00290 0.39590 D12 -1.56310 0.00004 -0.00242 -0.00060 -0.00303 -1.56613 D13 0.94080 0.00012 0.00311 -0.00057 0.00258 0.94337 D14 3.09744 0.00007 0.00243 -0.00061 0.00182 3.09926 D15 -1.17559 0.00007 0.00187 -0.00040 0.00147 -1.17413 D16 3.09744 0.00007 0.00243 -0.00061 0.00182 3.09926 D17 -1.02910 0.00002 0.00176 -0.00066 0.00105 -1.02804 D18 0.98105 0.00002 0.00120 -0.00045 0.00071 0.98176 D19 -1.17559 0.00007 0.00187 -0.00040 0.00147 -1.17413 D20 0.98105 0.00002 0.00120 -0.00045 0.00071 0.98176 D21 2.99120 0.00001 0.00063 -0.00024 0.00036 2.99156 D22 -0.94080 -0.00012 -0.00311 0.00057 -0.00258 -0.94337 D23 1.17559 -0.00007 -0.00187 0.00040 -0.00147 1.17413 D24 -3.09744 -0.00007 -0.00243 0.00061 -0.00182 -3.09926 D25 1.17559 -0.00007 -0.00187 0.00040 -0.00147 1.17413 D26 -2.99120 -0.00001 -0.00063 0.00024 -0.00036 -2.99156 D27 -0.98105 -0.00002 -0.00120 0.00045 -0.00071 -0.98176 D28 -3.09744 -0.00007 -0.00243 0.00061 -0.00182 -3.09926 D29 -0.98105 -0.00002 -0.00120 0.00045 -0.00071 -0.98176 D30 1.02910 -0.00002 -0.00176 0.00066 -0.00105 1.02804 D31 1.56310 -0.00004 0.00242 0.00060 0.00303 1.56613 D32 -0.39880 0.00026 0.00146 0.00150 0.00290 -0.39590 D33 -2.86970 0.00018 0.01304 0.00046 0.01351 -2.85619 D34 -1.14177 -0.00015 0.00351 0.00055 0.00406 -1.13770 D35 -3.10367 0.00015 0.00255 0.00144 0.00393 -3.09974 D36 0.70861 0.00007 0.01412 0.00040 0.01455 0.72316 D37 1.14177 0.00015 -0.00351 -0.00055 -0.00406 1.13770 D38 -0.70861 -0.00007 -0.01412 -0.00040 -0.01455 -0.72316 D39 3.10367 -0.00015 -0.00255 -0.00144 -0.00393 3.09974 D40 -1.56310 0.00004 -0.00242 -0.00060 -0.00303 -1.56613 D41 2.86970 -0.00018 -0.01304 -0.00046 -0.01351 2.85619 D42 0.39880 -0.00026 -0.00146 -0.00150 -0.00290 0.39590 Item Value Threshold Converged? Maximum Force 0.000802 0.000015 NO RMS Force 0.000225 0.000010 NO Maximum Displacement 0.016789 0.000060 NO RMS Displacement 0.005038 0.000040 NO Predicted change in Energy=-2.298447D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.271683 -1.429439 0.000000 2 6 0 -0.246719 -0.952180 1.218492 3 1 0 1.292631 -1.812729 0.000000 4 1 0 0.201245 -1.309996 2.145423 5 1 0 -1.324804 -0.824613 1.299332 6 6 0 -0.246719 -0.952180 -1.218492 7 1 0 -1.324804 -0.824613 -1.299332 8 1 0 0.201245 -1.309996 -2.145423 9 6 0 -0.271683 1.429439 0.000000 10 6 0 0.246719 0.952180 1.218492 11 1 0 -1.292631 1.812729 0.000000 12 1 0 -0.201245 1.309996 2.145423 13 1 0 1.324804 0.824613 1.299332 14 6 0 0.246719 0.952180 -1.218492 15 1 0 1.324804 0.824613 -1.299332 16 1 0 -0.201245 1.309996 -2.145423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407565 0.000000 3 H 1.090525 2.143563 0.000000 4 H 2.149900 1.089911 2.459005 0.000000 5 H 2.145425 1.088611 3.084736 1.811157 0.000000 6 C 1.407565 2.436983 2.143563 3.412423 2.741893 7 H 2.145425 2.741893 3.084736 3.798784 2.598664 8 H 2.149900 3.412423 2.459005 4.290847 3.798784 9 C 2.910057 2.675342 3.599823 3.511553 2.806791 10 C 2.675342 1.967248 3.197401 2.445139 2.373439 11 H 3.599823 3.197401 4.452810 4.072580 2.940216 12 H 3.511553 2.445139 4.072580 2.650726 2.556327 13 H 2.806791 2.373439 2.940216 2.556327 3.120956 14 C 2.675342 3.131925 3.197401 4.054063 3.459207 15 H 2.806791 3.459207 2.940216 4.205387 4.061209 16 H 3.511553 4.054063 4.072580 5.043582 4.205387 6 7 8 9 10 6 C 0.000000 7 H 1.088611 0.000000 8 H 1.089911 1.811157 0.000000 9 C 2.675342 2.806791 3.511553 0.000000 10 C 3.131925 3.459207 4.054063 1.407565 0.000000 11 H 3.197401 2.940216 4.072580 1.090525 2.143563 12 H 4.054063 4.205387 5.043582 2.149900 1.089911 13 H 3.459207 4.061209 4.205387 2.145425 1.088611 14 C 1.967248 2.373439 2.445139 1.407565 2.436983 15 H 2.373439 3.120956 2.556327 2.145425 2.741893 16 H 2.445139 2.556327 2.650726 2.149900 3.412423 11 12 13 14 15 11 H 0.000000 12 H 2.459005 0.000000 13 H 3.084736 1.811157 0.000000 14 C 2.143563 3.412423 2.741893 0.000000 15 H 3.084736 3.798784 2.598664 1.088611 0.000000 16 H 2.459005 4.290847 3.798784 1.089911 1.811157 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256686 1.432208 0.000000 2 6 0 0.256686 0.949541 1.218492 3 1 0 -1.273560 1.826177 0.000000 4 1 0 -0.187503 1.312033 2.145423 5 1 0 1.333374 0.810682 1.299332 6 6 0 0.256686 0.949541 -1.218492 7 1 0 1.333374 0.810682 -1.299332 8 1 0 -0.187503 1.312033 -2.145423 9 6 0 0.256686 -1.432208 0.000000 10 6 0 -0.256686 -0.949541 1.218492 11 1 0 1.273560 -1.826177 0.000000 12 1 0 0.187503 -1.312033 2.145423 13 1 0 -1.333374 -0.810682 1.299332 14 6 0 -0.256686 -0.949541 -1.218492 15 1 0 -1.333374 -0.810682 -1.299332 16 1 0 0.187503 -1.312033 -2.145423 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5153655 4.0710203 2.4595965 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 32 symmetry adapted cartesian basis functions of BU symmetry. There are 32 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 32 symmetry adapted basis functions of BU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6336090552 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 3.06D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\PTFRECHAIR.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000513 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. 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) = -234.556930690 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0102 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 0.000004267 -0.000047220 0.000000000 2 6 -0.000001200 0.000013902 0.000004571 3 1 -0.000011564 -0.000029438 0.000000000 4 1 0.000015069 0.000015898 -0.000017720 5 1 0.000011092 -0.000009907 0.000015264 6 6 -0.000001200 0.000013902 -0.000004571 7 1 0.000011092 -0.000009907 -0.000015264 8 1 0.000015069 0.000015898 0.000017720 9 6 -0.000004267 0.000047220 0.000000000 10 6 0.000001200 -0.000013902 0.000004571 11 1 0.000011564 0.000029438 0.000000000 12 1 -0.000015069 -0.000015898 -0.000017720 13 1 -0.000011092 0.000009907 0.000015264 14 6 0.000001200 -0.000013902 -0.000004571 15 1 -0.000011092 0.000009907 -0.000015264 16 1 -0.000015069 -0.000015898 0.000017720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047220 RMS 0.000016041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019746 RMS 0.000011405 Search for a local minimum. Step number 6 out of a maximum of 98 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= -3.47D-05 DEPred=-2.30D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 6.46D-02 DXNew= 7.3997D-01 1.9394D-01 Trust test= 1.51D+00 RLast= 6.46D-02 DXMaxT set to 4.40D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00792 0.00860 0.01656 0.02067 0.02323 Eigenvalues --- 0.03475 0.04290 0.05817 0.05824 0.05854 Eigenvalues --- 0.06279 0.06492 0.06679 0.06908 0.07149 Eigenvalues --- 0.07850 0.08057 0.08079 0.08083 0.08347 Eigenvalues --- 0.09475 0.10540 0.11791 0.14323 0.14663 Eigenvalues --- 0.14969 0.17096 0.22097 0.36296 0.36482 Eigenvalues --- 0.36482 0.36482 0.36499 0.36623 0.36698 Eigenvalues --- 0.36698 0.36698 0.37153 0.43294 0.44741 Eigenvalues --- 0.47443 0.51528 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-4.95437744D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00862 0.04901 -0.09925 0.09780 -0.05618 Iteration 1 RMS(Cart)= 0.00034105 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000126 ClnCor: largest displacement from symmetrization is 2.70D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65991 0.00001 0.00008 0.00004 0.00013 2.66004 R2 2.06079 0.00000 -0.00003 0.00001 -0.00002 2.06077 R3 2.65991 0.00001 0.00008 0.00004 0.00013 2.66004 R4 2.05963 -0.00001 0.00002 -0.00004 -0.00002 2.05961 R5 2.05718 -0.00001 0.00001 -0.00003 -0.00002 2.05716 R6 3.71756 0.00001 -0.00085 -0.00002 -0.00087 3.71669 R7 2.05718 -0.00001 0.00001 -0.00003 -0.00002 2.05716 R8 2.05963 -0.00001 0.00002 -0.00004 -0.00002 2.05961 R9 3.71756 0.00001 -0.00085 -0.00002 -0.00087 3.71669 R10 2.65991 0.00001 0.00008 0.00004 0.00013 2.66004 R11 2.06079 0.00000 -0.00003 0.00001 -0.00002 2.06077 R12 2.65991 0.00001 0.00008 0.00004 0.00013 2.66004 R13 2.05963 -0.00001 0.00002 -0.00004 -0.00002 2.05961 R14 2.05718 -0.00001 0.00001 -0.00003 -0.00002 2.05716 R15 2.05718 -0.00001 0.00001 -0.00003 -0.00002 2.05716 R16 2.05963 -0.00001 0.00002 -0.00004 -0.00002 2.05961 A1 2.05327 0.00001 0.00012 -0.00012 0.00000 2.05327 A2 2.09299 -0.00002 -0.00030 0.00021 -0.00010 2.09289 A3 2.05327 0.00001 0.00012 -0.00012 0.00000 2.05327 A4 2.06410 -0.00001 -0.00012 -0.00010 -0.00022 2.06388 A5 2.05868 0.00001 -0.00011 0.00014 0.00003 2.05871 A6 1.80889 0.00001 0.00019 0.00016 0.00035 1.80924 A7 1.96313 0.00000 -0.00007 -0.00002 -0.00010 1.96304 A8 1.78719 0.00000 -0.00003 -0.00005 -0.00008 1.78711 A9 1.70617 -0.00001 0.00032 -0.00015 0.00017 1.70635 A10 2.05868 0.00001 -0.00011 0.00014 0.00003 2.05871 A11 2.06410 -0.00001 -0.00012 -0.00010 -0.00022 2.06388 A12 1.80889 0.00001 0.00019 0.00016 0.00035 1.80924 A13 1.96313 0.00000 -0.00007 -0.00002 -0.00010 1.96304 A14 1.70617 -0.00001 0.00032 -0.00015 0.00017 1.70635 A15 1.78719 0.00000 -0.00003 -0.00005 -0.00008 1.78711 A16 2.05327 0.00001 0.00012 -0.00012 0.00000 2.05327 A17 2.09299 -0.00002 -0.00030 0.00021 -0.00010 2.09289 A18 2.05327 0.00001 0.00012 -0.00012 0.00000 2.05327 A19 1.80889 0.00001 0.00019 0.00016 0.00035 1.80924 A20 1.78719 0.00000 -0.00003 -0.00005 -0.00008 1.78711 A21 1.70617 -0.00001 0.00032 -0.00015 0.00017 1.70635 A22 2.06410 -0.00001 -0.00012 -0.00010 -0.00022 2.06388 A23 2.05868 0.00001 -0.00011 0.00014 0.00003 2.05871 A24 1.96313 0.00000 -0.00007 -0.00002 -0.00010 1.96304 A25 1.80889 0.00001 0.00019 0.00016 0.00035 1.80924 A26 1.70617 -0.00001 0.00032 -0.00015 0.00017 1.70635 A27 1.78719 0.00000 -0.00003 -0.00005 -0.00008 1.78711 A28 2.05868 0.00001 -0.00011 0.00014 0.00003 2.05871 A29 2.06410 -0.00001 -0.00012 -0.00010 -0.00022 2.06388 A30 1.96313 0.00000 -0.00007 -0.00002 -0.00010 1.96304 D1 -0.39590 0.00001 0.00005 0.00032 0.00037 -0.39553 D2 -2.85619 0.00001 0.00054 0.00030 0.00084 -2.85535 D3 1.56613 0.00001 0.00008 0.00032 0.00040 1.56654 D4 -3.09974 0.00002 0.00019 0.00043 0.00062 -3.09912 D5 0.72316 0.00002 0.00069 0.00040 0.00109 0.72425 D6 -1.13770 0.00002 0.00023 0.00043 0.00065 -1.13705 D7 -0.72316 -0.00002 -0.00069 -0.00040 -0.00109 -0.72425 D8 3.09974 -0.00002 -0.00019 -0.00043 -0.00062 3.09912 D9 1.13770 -0.00002 -0.00023 -0.00043 -0.00065 1.13705 D10 2.85619 -0.00001 -0.00054 -0.00030 -0.00084 2.85535 D11 0.39590 -0.00001 -0.00005 -0.00032 -0.00037 0.39553 D12 -1.56613 -0.00001 -0.00008 -0.00032 -0.00040 -1.56654 D13 0.94337 0.00001 0.00016 -0.00038 -0.00022 0.94315 D14 3.09926 0.00000 0.00010 -0.00045 -0.00035 3.09891 D15 -1.17413 0.00000 0.00011 -0.00053 -0.00042 -1.17455 D16 3.09926 0.00000 0.00010 -0.00045 -0.00035 3.09891 D17 -1.02804 0.00000 0.00003 -0.00051 -0.00048 -1.02853 D18 0.98176 -0.00001 0.00004 -0.00060 -0.00055 0.98120 D19 -1.17413 0.00000 0.00011 -0.00053 -0.00042 -1.17455 D20 0.98176 -0.00001 0.00004 -0.00060 -0.00055 0.98120 D21 2.99156 -0.00001 0.00005 -0.00068 -0.00063 2.99093 D22 -0.94337 -0.00001 -0.00016 0.00038 0.00022 -0.94315 D23 1.17413 0.00000 -0.00011 0.00053 0.00042 1.17455 D24 -3.09926 0.00000 -0.00010 0.00045 0.00035 -3.09891 D25 1.17413 0.00000 -0.00011 0.00053 0.00042 1.17455 D26 -2.99156 0.00001 -0.00005 0.00068 0.00063 -2.99093 D27 -0.98176 0.00001 -0.00004 0.00060 0.00055 -0.98120 D28 -3.09926 0.00000 -0.00010 0.00045 0.00035 -3.09891 D29 -0.98176 0.00001 -0.00004 0.00060 0.00055 -0.98120 D30 1.02804 0.00000 -0.00003 0.00051 0.00048 1.02853 D31 1.56613 0.00001 0.00008 0.00032 0.00040 1.56654 D32 -0.39590 0.00001 0.00005 0.00032 0.00037 -0.39553 D33 -2.85619 0.00001 0.00054 0.00030 0.00084 -2.85535 D34 -1.13770 0.00002 0.00023 0.00043 0.00065 -1.13705 D35 -3.09974 0.00002 0.00019 0.00043 0.00062 -3.09912 D36 0.72316 0.00002 0.00069 0.00040 0.00109 0.72425 D37 1.13770 -0.00002 -0.00023 -0.00043 -0.00065 1.13705 D38 -0.72316 -0.00002 -0.00069 -0.00040 -0.00109 -0.72425 D39 3.09974 -0.00002 -0.00019 -0.00043 -0.00062 3.09912 D40 -1.56613 -0.00001 -0.00008 -0.00032 -0.00040 -1.56654 D41 2.85619 -0.00001 -0.00054 -0.00030 -0.00084 2.85535 D42 0.39590 -0.00001 -0.00005 -0.00032 -0.00037 0.39553 Item Value Threshold Converged? Maximum Force 0.000020 0.000015 NO RMS Force 0.000011 0.000010 NO Maximum Displacement 0.001220 0.000060 NO RMS Displacement 0.000341 0.000040 NO Predicted change in Energy=-1.467001D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.271561 -1.429637 0.000000 2 6 0 -0.246598 -0.951973 1.218515 3 1 0 1.292327 -1.813374 0.000000 4 1 0 0.201632 -1.309729 2.145326 5 1 0 -1.324677 -0.824671 1.299689 6 6 0 -0.246598 -0.951973 -1.218515 7 1 0 -1.324677 -0.824671 -1.299689 8 1 0 0.201632 -1.309729 -2.145326 9 6 0 -0.271561 1.429637 0.000000 10 6 0 0.246598 0.951973 1.218515 11 1 0 -1.292327 1.813374 0.000000 12 1 0 -0.201632 1.309729 2.145326 13 1 0 1.324677 0.824671 1.299689 14 6 0 0.246598 0.951973 -1.218515 15 1 0 1.324677 0.824671 -1.299689 16 1 0 -0.201632 1.309729 -2.145326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407633 0.000000 3 H 1.090512 2.143614 0.000000 4 H 2.149812 1.089898 2.458800 0.000000 5 H 2.145496 1.088600 3.084710 1.811077 0.000000 6 C 1.407633 2.437030 2.143614 3.412378 2.742228 7 H 2.145496 2.742228 3.084710 3.799083 2.599379 8 H 2.149812 3.412378 2.458800 4.290652 3.799083 9 C 2.910401 2.675345 3.600399 3.511476 2.807161 10 C 2.675345 1.966788 3.197730 2.444647 2.373176 11 H 3.600399 3.197730 4.453509 4.072851 2.941007 12 H 3.511476 2.444647 4.072851 2.650318 2.555777 13 H 2.807161 2.373176 2.941007 2.555777 3.120803 14 C 2.675345 3.131672 3.197730 4.053732 3.459296 15 H 2.807161 3.459296 2.941007 4.205357 4.061549 16 H 3.511476 4.053732 4.072851 5.043201 4.205357 6 7 8 9 10 6 C 0.000000 7 H 1.088600 0.000000 8 H 1.089898 1.811077 0.000000 9 C 2.675345 2.807161 3.511476 0.000000 10 C 3.131672 3.459296 4.053732 1.407633 0.000000 11 H 3.197730 2.941007 4.072851 1.090512 2.143614 12 H 4.053732 4.205357 5.043201 2.149812 1.089898 13 H 3.459296 4.061549 4.205357 2.145496 1.088600 14 C 1.966788 2.373176 2.444647 1.407633 2.437030 15 H 2.373176 3.120803 2.555777 2.145496 2.742228 16 H 2.444647 2.555777 2.650318 2.149812 3.412378 11 12 13 14 15 11 H 0.000000 12 H 2.458800 0.000000 13 H 3.084710 1.811077 0.000000 14 C 2.143614 3.412378 2.742228 0.000000 15 H 3.084710 3.799083 2.599379 1.088600 0.000000 16 H 2.458800 4.290652 3.799083 1.089898 1.811077 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256562 1.432405 0.000000 2 6 0 0.256562 0.949337 1.218515 3 1 0 -1.273250 1.826820 0.000000 4 1 0 -0.187893 1.311770 2.145326 5 1 0 1.333248 0.810742 1.299689 6 6 0 0.256562 0.949337 -1.218515 7 1 0 1.333248 0.810742 -1.299689 8 1 0 -0.187893 1.311770 -2.145326 9 6 0 0.256562 -1.432405 0.000000 10 6 0 -0.256562 -0.949337 1.218515 11 1 0 1.273250 -1.826820 0.000000 12 1 0 0.187893 -1.311770 2.145326 13 1 0 -1.333248 -0.810742 1.299689 14 6 0 -0.256562 -0.949337 -1.218515 15 1 0 -1.333248 -0.810742 -1.299689 16 1 0 0.187893 -1.311770 -2.145326 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5154416 4.0713386 2.4595759 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 32 symmetry adapted cartesian basis functions of BU symmetry. There are 32 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 32 symmetry adapted basis functions of BU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6357024920 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 3.06D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\PTFRECHAIR.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000006 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. 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) = -234.556930867 A.U. after 7 cycles NFock= 7 Conv=0.11D-08 -V/T= 2.0102 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 -0.000013660 0.000019182 0.000000000 2 6 0.000013785 -0.000008279 -0.000006211 3 1 0.000001695 -0.000013686 0.000000000 4 1 0.000008674 0.000000886 -0.000001640 5 1 0.000000691 0.000003718 0.000007557 6 6 0.000013785 -0.000008279 0.000006211 7 1 0.000000691 0.000003718 -0.000007557 8 1 0.000008674 0.000000886 0.000001640 9 6 0.000013660 -0.000019182 0.000000000 10 6 -0.000013785 0.000008279 -0.000006211 11 1 -0.000001695 0.000013686 0.000000000 12 1 -0.000008674 -0.000000886 -0.000001640 13 1 -0.000000691 -0.000003718 0.000007557 14 6 -0.000013785 0.000008279 0.000006211 15 1 -0.000000691 -0.000003718 -0.000007557 16 1 -0.000008674 -0.000000886 0.000001640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019182 RMS 0.000008264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008261 RMS 0.000003815 Search for a local minimum. Step number 7 out of a maximum of 98 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 7 DE= -1.77D-07 DEPred=-1.47D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 4.28D-03 DXMaxT set to 4.40D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00727 0.00792 0.01185 0.02013 0.02323 Eigenvalues --- 0.03474 0.04290 0.05817 0.05824 0.05888 Eigenvalues --- 0.06278 0.06618 0.06678 0.06906 0.07151 Eigenvalues --- 0.07936 0.08060 0.08081 0.08084 0.08670 Eigenvalues --- 0.09477 0.10540 0.11794 0.14322 0.14661 Eigenvalues --- 0.15155 0.17097 0.22097 0.36326 0.36482 Eigenvalues --- 0.36482 0.36482 0.36499 0.36632 0.36698 Eigenvalues --- 0.36698 0.36698 0.37849 0.43295 0.44742 Eigenvalues --- 0.47443 0.50796 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.64082 -0.61201 -0.10210 0.09427 -0.02098 Iteration 1 RMS(Cart)= 0.00022974 RMS(Int)= 0.00000191 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000191 ClnCor: largest displacement from symmetrization is 2.32D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66004 0.00000 0.00000 -0.00001 -0.00001 2.66003 R2 2.06077 0.00001 0.00000 0.00002 0.00002 2.06079 R3 2.66004 0.00000 0.00000 -0.00001 -0.00001 2.66003 R4 2.05961 0.00000 -0.00002 0.00002 0.00000 2.05961 R5 2.05716 0.00000 -0.00002 0.00002 0.00000 2.05716 R6 3.71669 0.00000 0.00000 -0.00004 -0.00004 3.71665 R7 2.05716 0.00000 -0.00002 0.00002 0.00000 2.05716 R8 2.05961 0.00000 -0.00002 0.00002 0.00000 2.05961 R9 3.71669 0.00000 0.00000 -0.00004 -0.00004 3.71665 R10 2.66004 0.00000 0.00000 -0.00001 -0.00001 2.66003 R11 2.06077 0.00001 0.00000 0.00002 0.00002 2.06079 R12 2.66004 0.00000 0.00000 -0.00001 -0.00001 2.66003 R13 2.05961 0.00000 -0.00002 0.00002 0.00000 2.05961 R14 2.05716 0.00000 -0.00002 0.00002 0.00000 2.05716 R15 2.05716 0.00000 -0.00002 0.00002 0.00000 2.05716 R16 2.05961 0.00000 -0.00002 0.00002 0.00000 2.05961 A1 2.05327 0.00000 -0.00007 0.00002 -0.00006 2.05321 A2 2.09289 0.00000 0.00015 0.00003 0.00018 2.09307 A3 2.05327 0.00000 -0.00007 0.00002 -0.00006 2.05321 A4 2.06388 0.00000 -0.00004 -0.00006 -0.00010 2.06378 A5 2.05871 0.00000 0.00009 0.00004 0.00014 2.05885 A6 1.80924 0.00000 0.00009 -0.00001 0.00008 1.80931 A7 1.96304 0.00000 0.00002 0.00000 0.00001 1.96305 A8 1.78711 0.00000 -0.00009 0.00006 -0.00003 1.78708 A9 1.70635 -0.00001 -0.00012 -0.00001 -0.00013 1.70622 A10 2.05871 0.00000 0.00009 0.00004 0.00014 2.05885 A11 2.06388 0.00000 -0.00004 -0.00006 -0.00010 2.06378 A12 1.80924 0.00000 0.00009 -0.00001 0.00008 1.80931 A13 1.96304 0.00000 0.00002 0.00000 0.00001 1.96305 A14 1.70635 -0.00001 -0.00012 -0.00001 -0.00013 1.70622 A15 1.78711 0.00000 -0.00009 0.00006 -0.00003 1.78708 A16 2.05327 0.00000 -0.00007 0.00002 -0.00006 2.05321 A17 2.09289 0.00000 0.00015 0.00003 0.00018 2.09307 A18 2.05327 0.00000 -0.00007 0.00002 -0.00006 2.05321 A19 1.80924 0.00000 0.00009 -0.00001 0.00008 1.80931 A20 1.78711 0.00000 -0.00009 0.00006 -0.00003 1.78708 A21 1.70635 -0.00001 -0.00012 -0.00001 -0.00013 1.70622 A22 2.06388 0.00000 -0.00004 -0.00006 -0.00010 2.06378 A23 2.05871 0.00000 0.00009 0.00004 0.00014 2.05885 A24 1.96304 0.00000 0.00002 0.00000 0.00001 1.96305 A25 1.80924 0.00000 0.00009 -0.00001 0.00008 1.80931 A26 1.70635 -0.00001 -0.00012 -0.00001 -0.00013 1.70622 A27 1.78711 0.00000 -0.00009 0.00006 -0.00003 1.78708 A28 2.05871 0.00000 0.00009 0.00004 0.00014 2.05885 A29 2.06388 0.00000 -0.00004 -0.00006 -0.00010 2.06378 A30 1.96304 0.00000 0.00002 0.00000 0.00001 1.96305 D1 -0.39553 0.00000 0.00031 0.00012 0.00044 -0.39509 D2 -2.85535 0.00000 0.00021 0.00015 0.00036 -2.85499 D3 1.56654 0.00001 0.00025 0.00016 0.00041 1.56694 D4 -3.09912 0.00000 0.00033 -0.00005 0.00028 -3.09884 D5 0.72425 0.00000 0.00022 -0.00002 0.00020 0.72445 D6 -1.13705 0.00001 0.00026 -0.00001 0.00025 -1.13680 D7 -0.72425 0.00000 -0.00022 0.00002 -0.00020 -0.72445 D8 3.09912 0.00000 -0.00033 0.00005 -0.00028 3.09884 D9 1.13705 -0.00001 -0.00026 0.00001 -0.00025 1.13680 D10 2.85535 0.00000 -0.00021 -0.00015 -0.00036 2.85499 D11 0.39553 0.00000 -0.00031 -0.00012 -0.00044 0.39509 D12 -1.56654 -0.00001 -0.00025 -0.00016 -0.00041 -1.56694 D13 0.94315 0.00000 -0.00026 -0.00002 -0.00028 0.94288 D14 3.09891 0.00000 -0.00030 -0.00007 -0.00037 3.09854 D15 -1.17455 0.00000 -0.00035 -0.00006 -0.00040 -1.17495 D16 3.09891 0.00000 -0.00030 -0.00007 -0.00037 3.09854 D17 -1.02853 0.00000 -0.00035 -0.00011 -0.00046 -1.02899 D18 0.98120 0.00000 -0.00040 -0.00010 -0.00050 0.98071 D19 -1.17455 0.00000 -0.00035 -0.00006 -0.00040 -1.17495 D20 0.98120 0.00000 -0.00040 -0.00010 -0.00050 0.98071 D21 2.99093 -0.00001 -0.00044 -0.00010 -0.00053 2.99040 D22 -0.94315 0.00000 0.00026 0.00002 0.00028 -0.94288 D23 1.17455 0.00000 0.00035 0.00006 0.00040 1.17495 D24 -3.09891 0.00000 0.00030 0.00007 0.00037 -3.09854 D25 1.17455 0.00000 0.00035 0.00006 0.00040 1.17495 D26 -2.99093 0.00001 0.00044 0.00010 0.00053 -2.99040 D27 -0.98120 0.00000 0.00040 0.00010 0.00050 -0.98071 D28 -3.09891 0.00000 0.00030 0.00007 0.00037 -3.09854 D29 -0.98120 0.00000 0.00040 0.00010 0.00050 -0.98071 D30 1.02853 0.00000 0.00035 0.00011 0.00046 1.02899 D31 1.56654 0.00001 0.00025 0.00016 0.00041 1.56694 D32 -0.39553 0.00000 0.00031 0.00012 0.00044 -0.39509 D33 -2.85535 0.00000 0.00021 0.00015 0.00036 -2.85499 D34 -1.13705 0.00001 0.00026 -0.00001 0.00025 -1.13680 D35 -3.09912 0.00000 0.00033 -0.00005 0.00028 -3.09884 D36 0.72425 0.00000 0.00022 -0.00002 0.00020 0.72445 D37 1.13705 -0.00001 -0.00026 0.00001 -0.00025 1.13680 D38 -0.72425 0.00000 -0.00022 0.00002 -0.00020 -0.72445 D39 3.09912 0.00000 -0.00033 0.00005 -0.00028 3.09884 D40 -1.56654 -0.00001 -0.00025 -0.00016 -0.00041 -1.56694 D41 2.85535 0.00000 -0.00021 -0.00015 -0.00036 2.85499 D42 0.39553 0.00000 -0.00031 -0.00012 -0.00044 0.39509 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000654 0.000060 NO RMS Displacement 0.000230 0.000040 NO Predicted change in Energy=-2.824200D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.271459 -1.429663 0.000000 2 6 0 -0.246530 -0.951981 1.218574 3 1 0 1.292117 -1.813715 0.000000 4 1 0 0.201942 -1.309732 2.145270 5 1 0 -1.324581 -0.824622 1.300035 6 6 0 -0.246530 -0.951981 -1.218574 7 1 0 -1.324581 -0.824622 -1.300035 8 1 0 0.201942 -1.309732 -2.145270 9 6 0 -0.271459 1.429663 0.000000 10 6 0 0.246530 0.951981 1.218574 11 1 0 -1.292117 1.813715 0.000000 12 1 0 -0.201942 1.309732 2.145270 13 1 0 1.324581 0.824622 1.300035 14 6 0 0.246530 0.951981 -1.218574 15 1 0 1.324581 0.824622 -1.300035 16 1 0 -0.201942 1.309732 -2.145270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407627 0.000000 3 H 1.090522 2.143582 0.000000 4 H 2.149744 1.089899 2.458589 0.000000 5 H 2.145579 1.088600 3.084721 1.811084 0.000000 6 C 1.407627 2.437147 2.143582 3.412412 2.742591 7 H 2.145579 2.742591 3.084721 3.799439 2.600071 8 H 2.149744 3.412412 2.458589 4.290539 3.799439 9 C 2.910413 2.675401 3.600593 3.511492 2.807304 10 C 2.675401 1.966768 3.198007 2.444606 2.373045 11 H 3.600593 3.198007 4.453820 4.073121 2.941423 12 H 3.511492 2.444606 4.073121 2.650418 2.555427 13 H 2.807304 2.373045 2.941423 2.555427 3.120587 14 C 2.675401 3.131751 3.198007 4.053736 3.459494 15 H 2.807304 3.459494 2.941423 4.205462 4.061826 16 H 3.511492 4.053736 4.073121 5.043158 4.205462 6 7 8 9 10 6 C 0.000000 7 H 1.088600 0.000000 8 H 1.089899 1.811084 0.000000 9 C 2.675401 2.807304 3.511492 0.000000 10 C 3.131751 3.459494 4.053736 1.407627 0.000000 11 H 3.198007 2.941423 4.073121 1.090522 2.143582 12 H 4.053736 4.205462 5.043158 2.149744 1.089899 13 H 3.459494 4.061826 4.205462 2.145579 1.088600 14 C 1.966768 2.373045 2.444606 1.407627 2.437147 15 H 2.373045 3.120587 2.555427 2.145579 2.742591 16 H 2.444606 2.555427 2.650418 2.149744 3.412412 11 12 13 14 15 11 H 0.000000 12 H 2.458589 0.000000 13 H 3.084721 1.811084 0.000000 14 C 2.143582 3.412412 2.742591 0.000000 15 H 3.084721 3.799439 2.600071 1.088600 0.000000 16 H 2.458589 4.290539 3.799439 1.089899 1.811084 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256480 1.432426 0.000000 2 6 0 0.256480 0.949348 1.218574 3 1 0 -1.273063 1.827139 0.000000 4 1 0 -0.188223 1.311774 2.145270 5 1 0 1.333139 0.810713 1.300035 6 6 0 0.256480 0.949348 -1.218574 7 1 0 1.333139 0.810713 -1.300035 8 1 0 -0.188223 1.311774 -2.145270 9 6 0 0.256480 -1.432426 0.000000 10 6 0 -0.256480 -0.949348 1.218574 11 1 0 1.273063 -1.827139 0.000000 12 1 0 0.188223 -1.311774 2.145270 13 1 0 -1.333139 -0.810713 1.300035 14 6 0 -0.256480 -0.949348 -1.218574 15 1 0 -1.333139 -0.810713 -1.300035 16 1 0 0.188223 -1.311774 -2.145270 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5152407 4.0713372 2.4594070 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 32 symmetry adapted cartesian basis functions of BU symmetry. There are 32 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 32 symmetry adapted basis functions of BU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6331272815 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 3.06D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\PTFRECHAIR.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000006 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. 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) = -234.556930905 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0102 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 0.000001043 0.000009340 0.000000000 2 6 0.000003209 -0.000001223 -0.000003771 3 1 -0.000000272 -0.000001958 0.000000000 4 1 0.000001181 -0.000002441 0.000000808 5 1 0.000000815 -0.000001748 0.000000775 6 6 0.000003209 -0.000001223 0.000003771 7 1 0.000000815 -0.000001748 -0.000000775 8 1 0.000001181 -0.000002441 -0.000000808 9 6 -0.000001043 -0.000009340 0.000000000 10 6 -0.000003209 0.000001223 -0.000003771 11 1 0.000000272 0.000001958 0.000000000 12 1 -0.000001181 0.000002441 0.000000808 13 1 -0.000000815 0.000001748 0.000000775 14 6 -0.000003209 0.000001223 0.000003771 15 1 -0.000000815 0.000001748 -0.000000775 16 1 -0.000001181 0.000002441 -0.000000808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009340 RMS 0.000002653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003306 RMS 0.000001195 Search for a local minimum. Step number 8 out of a maximum of 98 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 7 8 DE= -3.75D-08 DEPred=-2.82D-08 R= 1.33D+00 Trust test= 1.33D+00 RLast= 2.51D-03 DXMaxT set to 4.40D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00729 0.00792 0.00943 0.01984 0.02323 Eigenvalues --- 0.03473 0.04290 0.05817 0.05824 0.05872 Eigenvalues --- 0.06278 0.06678 0.06830 0.06905 0.07151 Eigenvalues --- 0.07898 0.08060 0.08082 0.08085 0.08671 Eigenvalues --- 0.09478 0.10540 0.11794 0.14324 0.14662 Eigenvalues --- 0.15274 0.17098 0.22097 0.36322 0.36482 Eigenvalues --- 0.36482 0.36482 0.36499 0.36630 0.36698 Eigenvalues --- 0.36698 0.36698 0.38009 0.43295 0.44743 Eigenvalues --- 0.47443 0.49938 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.13158 -0.16122 0.02907 0.00058 -0.00001 Iteration 1 RMS(Cart)= 0.00003252 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.45D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66003 0.00000 -0.00001 -0.00001 -0.00001 2.66002 R2 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R3 2.66003 0.00000 -0.00001 -0.00001 -0.00001 2.66002 R4 2.05961 0.00000 0.00000 0.00000 0.00000 2.05961 R5 2.05716 0.00000 0.00000 0.00000 0.00000 2.05715 R6 3.71665 0.00000 0.00004 0.00003 0.00007 3.71672 R7 2.05716 0.00000 0.00000 0.00000 0.00000 2.05715 R8 2.05961 0.00000 0.00000 0.00000 0.00000 2.05961 R9 3.71665 0.00000 0.00004 0.00003 0.00007 3.71672 R10 2.66003 0.00000 -0.00001 -0.00001 -0.00001 2.66002 R11 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R12 2.66003 0.00000 -0.00001 -0.00001 -0.00001 2.66002 R13 2.05961 0.00000 0.00000 0.00000 0.00000 2.05961 R14 2.05716 0.00000 0.00000 0.00000 0.00000 2.05715 R15 2.05716 0.00000 0.00000 0.00000 0.00000 2.05715 R16 2.05961 0.00000 0.00000 0.00000 0.00000 2.05961 A1 2.05321 0.00000 -0.00001 0.00001 0.00000 2.05322 A2 2.09307 0.00000 0.00003 0.00000 0.00003 2.09310 A3 2.05321 0.00000 -0.00001 0.00001 0.00000 2.05322 A4 2.06378 0.00000 -0.00001 0.00000 -0.00001 2.06377 A5 2.05885 0.00000 0.00002 0.00000 0.00001 2.05886 A6 1.80931 0.00000 0.00000 -0.00001 -0.00001 1.80931 A7 1.96305 0.00000 0.00001 -0.00001 0.00000 1.96305 A8 1.78708 0.00000 0.00000 0.00002 0.00002 1.78710 A9 1.70622 0.00000 -0.00003 0.00001 -0.00002 1.70620 A10 2.05885 0.00000 0.00002 0.00000 0.00001 2.05886 A11 2.06378 0.00000 -0.00001 0.00000 -0.00001 2.06377 A12 1.80931 0.00000 0.00000 -0.00001 -0.00001 1.80931 A13 1.96305 0.00000 0.00001 -0.00001 0.00000 1.96305 A14 1.70622 0.00000 -0.00003 0.00001 -0.00002 1.70620 A15 1.78708 0.00000 0.00000 0.00002 0.00002 1.78710 A16 2.05321 0.00000 -0.00001 0.00001 0.00000 2.05322 A17 2.09307 0.00000 0.00003 0.00000 0.00003 2.09310 A18 2.05321 0.00000 -0.00001 0.00001 0.00000 2.05322 A19 1.80931 0.00000 0.00000 -0.00001 -0.00001 1.80931 A20 1.78708 0.00000 0.00000 0.00002 0.00002 1.78710 A21 1.70622 0.00000 -0.00003 0.00001 -0.00002 1.70620 A22 2.06378 0.00000 -0.00001 0.00000 -0.00001 2.06377 A23 2.05885 0.00000 0.00002 0.00000 0.00001 2.05886 A24 1.96305 0.00000 0.00001 -0.00001 0.00000 1.96305 A25 1.80931 0.00000 0.00000 -0.00001 -0.00001 1.80931 A26 1.70622 0.00000 -0.00003 0.00001 -0.00002 1.70620 A27 1.78708 0.00000 0.00000 0.00002 0.00002 1.78710 A28 2.05885 0.00000 0.00002 0.00000 0.00001 2.05886 A29 2.06378 0.00000 -0.00001 0.00000 -0.00001 2.06377 A30 1.96305 0.00000 0.00001 -0.00001 0.00000 1.96305 D1 -0.39509 0.00000 0.00004 0.00003 0.00008 -0.39501 D2 -2.85499 0.00000 0.00001 0.00006 0.00007 -2.85492 D3 1.56694 0.00000 0.00004 0.00005 0.00009 1.56704 D4 -3.09884 0.00000 0.00002 -0.00003 -0.00001 -3.09885 D5 0.72445 0.00000 -0.00001 -0.00001 -0.00002 0.72443 D6 -1.13680 0.00000 0.00001 -0.00001 0.00000 -1.13680 D7 -0.72445 0.00000 0.00001 0.00001 0.00002 -0.72443 D8 3.09884 0.00000 -0.00002 0.00003 0.00001 3.09885 D9 1.13680 0.00000 -0.00001 0.00001 0.00000 1.13680 D10 2.85499 0.00000 -0.00001 -0.00006 -0.00007 2.85492 D11 0.39509 0.00000 -0.00004 -0.00003 -0.00008 0.39501 D12 -1.56694 0.00000 -0.00004 -0.00005 -0.00009 -1.56704 D13 0.94288 0.00000 -0.00003 0.00000 -0.00003 0.94284 D14 3.09854 0.00000 -0.00004 0.00000 -0.00004 3.09850 D15 -1.17495 0.00000 -0.00004 0.00000 -0.00004 -1.17499 D16 3.09854 0.00000 -0.00004 0.00000 -0.00004 3.09850 D17 -1.02899 0.00000 -0.00005 0.00000 -0.00004 -1.02903 D18 0.98071 0.00000 -0.00005 0.00001 -0.00004 0.98066 D19 -1.17495 0.00000 -0.00004 0.00000 -0.00004 -1.17499 D20 0.98071 0.00000 -0.00005 0.00001 -0.00004 0.98066 D21 2.99040 0.00000 -0.00005 0.00001 -0.00004 2.99036 D22 -0.94288 0.00000 0.00003 0.00000 0.00003 -0.94284 D23 1.17495 0.00000 0.00004 0.00000 0.00004 1.17499 D24 -3.09854 0.00000 0.00004 0.00000 0.00004 -3.09850 D25 1.17495 0.00000 0.00004 0.00000 0.00004 1.17499 D26 -2.99040 0.00000 0.00005 -0.00001 0.00004 -2.99036 D27 -0.98071 0.00000 0.00005 -0.00001 0.00004 -0.98066 D28 -3.09854 0.00000 0.00004 0.00000 0.00004 -3.09850 D29 -0.98071 0.00000 0.00005 -0.00001 0.00004 -0.98066 D30 1.02899 0.00000 0.00005 0.00000 0.00004 1.02903 D31 1.56694 0.00000 0.00004 0.00005 0.00009 1.56704 D32 -0.39509 0.00000 0.00004 0.00003 0.00008 -0.39501 D33 -2.85499 0.00000 0.00001 0.00006 0.00007 -2.85492 D34 -1.13680 0.00000 0.00001 -0.00001 0.00000 -1.13680 D35 -3.09884 0.00000 0.00002 -0.00003 -0.00001 -3.09885 D36 0.72445 0.00000 -0.00001 -0.00001 -0.00002 0.72443 D37 1.13680 0.00000 -0.00001 0.00001 0.00000 1.13680 D38 -0.72445 0.00000 0.00001 0.00001 0.00002 -0.72443 D39 3.09884 0.00000 -0.00002 0.00003 0.00001 3.09885 D40 -1.56694 0.00000 -0.00004 -0.00005 -0.00009 -1.56704 D41 2.85499 0.00000 -0.00001 -0.00006 -0.00007 2.85492 D42 0.39509 0.00000 -0.00004 -0.00003 -0.00008 0.39501 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000117 0.000060 NO RMS Displacement 0.000033 0.000040 YES Predicted change in Energy=-1.055902D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.271456 -1.429659 0.000000 2 6 0 -0.246522 -0.952002 1.218580 3 1 0 1.292089 -1.813777 0.000000 4 1 0 0.201968 -1.309773 2.145262 5 1 0 -1.324569 -0.824637 1.300066 6 6 0 -0.246522 -0.952002 -1.218580 7 1 0 -1.324569 -0.824637 -1.300066 8 1 0 0.201968 -1.309773 -2.145262 9 6 0 -0.271456 1.429659 0.000000 10 6 0 0.246522 0.952002 1.218580 11 1 0 -1.292089 1.813777 0.000000 12 1 0 -0.201968 1.309773 2.145262 13 1 0 1.324569 0.824637 1.300066 14 6 0 0.246522 0.952002 -1.218580 15 1 0 1.324569 0.824637 -1.300066 16 1 0 -0.201968 1.309773 -2.145262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407620 0.000000 3 H 1.090522 2.143576 0.000000 4 H 2.149733 1.089901 2.458563 0.000000 5 H 2.145582 1.088599 3.084716 1.811085 0.000000 6 C 1.407620 2.437160 2.143576 3.412415 2.742623 7 H 2.145582 2.742623 3.084716 3.799468 2.600131 8 H 2.149733 3.412415 2.458563 4.290524 3.799468 9 C 2.910405 2.675419 3.600632 3.511520 2.807324 10 C 2.675419 1.966805 3.198074 2.444658 2.373059 11 H 3.600632 3.198074 4.453889 4.073195 2.941505 12 H 3.511520 2.444658 4.073195 2.650507 2.555445 13 H 2.807324 2.373059 2.941505 2.555445 3.120583 14 C 2.675419 3.131784 3.198074 4.053769 3.459530 15 H 2.807324 3.459530 2.941505 4.205499 4.061862 16 H 3.511520 4.053769 4.073195 5.043192 4.205499 6 7 8 9 10 6 C 0.000000 7 H 1.088599 0.000000 8 H 1.089901 1.811085 0.000000 9 C 2.675419 2.807324 3.511520 0.000000 10 C 3.131784 3.459530 4.053769 1.407620 0.000000 11 H 3.198074 2.941505 4.073195 1.090522 2.143576 12 H 4.053769 4.205499 5.043192 2.149733 1.089901 13 H 3.459530 4.061862 4.205499 2.145582 1.088599 14 C 1.966805 2.373059 2.444658 1.407620 2.437160 15 H 2.373059 3.120583 2.555445 2.145582 2.742623 16 H 2.444658 2.555445 2.650507 2.149733 3.412415 11 12 13 14 15 11 H 0.000000 12 H 2.458563 0.000000 13 H 3.084716 1.811085 0.000000 14 C 2.143576 3.412415 2.742623 0.000000 15 H 3.084716 3.799468 2.600131 1.088599 0.000000 16 H 2.458563 4.290524 3.799468 1.089901 1.811085 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256475 1.432423 0.000000 2 6 0 0.256475 0.949369 1.218580 3 1 0 -1.273030 1.827204 0.000000 4 1 0 -0.188245 1.311816 2.145262 5 1 0 1.333130 0.810725 1.300066 6 6 0 0.256475 0.949369 -1.218580 7 1 0 1.333130 0.810725 -1.300066 8 1 0 -0.188245 1.311816 -2.145262 9 6 0 0.256475 -1.432423 0.000000 10 6 0 -0.256475 -0.949369 1.218580 11 1 0 1.273030 -1.827204 0.000000 12 1 0 0.188245 -1.311816 2.145262 13 1 0 -1.333130 -0.810725 1.300066 14 6 0 -0.256475 -0.949369 -1.218580 15 1 0 -1.333130 -0.810725 -1.300066 16 1 0 0.188245 -1.311816 -2.145262 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5152222 4.0712647 2.4593641 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 32 symmetry adapted cartesian basis functions of BU symmetry. There are 32 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 32 symmetry adapted basis functions of BU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6321881672 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 3.06D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\PTFRECHAIR.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 (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. 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) = -234.556930906 A.U. after 4 cycles NFock= 4 Conv=0.97D-08 -V/T= 2.0102 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 0.000002937 0.000002763 0.000000000 2 6 0.000001341 0.000000047 -0.000000431 3 1 0.000000974 0.000000394 0.000000000 4 1 0.000000773 -0.000000788 0.000000106 5 1 0.000000668 -0.000001219 0.000000134 6 6 0.000001341 0.000000047 0.000000431 7 1 0.000000668 -0.000001219 -0.000000134 8 1 0.000000773 -0.000000788 -0.000000106 9 6 -0.000002937 -0.000002763 0.000000000 10 6 -0.000001341 -0.000000047 -0.000000431 11 1 -0.000000974 -0.000000394 0.000000000 12 1 -0.000000773 0.000000788 0.000000106 13 1 -0.000000668 0.000001219 0.000000134 14 6 -0.000001341 -0.000000047 0.000000431 15 1 -0.000000668 0.000001219 -0.000000134 16 1 -0.000000773 0.000000788 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002937 RMS 0.000001074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000969 RMS 0.000000351 Search for a local minimum. Step number 9 out of a maximum of 98 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 7 8 9 DE= -1.21D-09 DEPred=-1.06D-09 R= 1.14D+00 Trust test= 1.14D+00 RLast= 3.58D-04 DXMaxT set to 4.40D-01 ITU= 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00737 0.00792 0.00986 0.01879 0.02323 Eigenvalues --- 0.03473 0.04290 0.05216 0.05817 0.05824 Eigenvalues --- 0.06070 0.06278 0.06678 0.06905 0.07151 Eigenvalues --- 0.07763 0.08060 0.08082 0.08085 0.08796 Eigenvalues --- 0.09478 0.10540 0.11794 0.14324 0.14663 Eigenvalues --- 0.15406 0.17098 0.22097 0.36247 0.36482 Eigenvalues --- 0.36482 0.36482 0.36499 0.36661 0.36698 Eigenvalues --- 0.36698 0.36698 0.37276 0.43295 0.44743 Eigenvalues --- 0.47443 0.49698 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.42060 -0.44658 0.01458 0.01222 -0.00083 Iteration 1 RMS(Cart)= 0.00000826 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 7.57D-13 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66002 0.00000 0.00000 0.00000 0.00000 2.66002 R2 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R3 2.66002 0.00000 0.00000 0.00000 0.00000 2.66002 R4 2.05961 0.00000 0.00000 0.00000 0.00000 2.05961 R5 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R6 3.71672 0.00000 0.00001 -0.00002 0.00000 3.71672 R7 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R8 2.05961 0.00000 0.00000 0.00000 0.00000 2.05961 R9 3.71672 0.00000 0.00001 -0.00002 0.00000 3.71672 R10 2.66002 0.00000 0.00000 0.00000 0.00000 2.66002 R11 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R12 2.66002 0.00000 0.00000 0.00000 0.00000 2.66002 R13 2.05961 0.00000 0.00000 0.00000 0.00000 2.05961 R14 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R15 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R16 2.05961 0.00000 0.00000 0.00000 0.00000 2.05961 A1 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 A2 2.09310 0.00000 0.00001 0.00000 0.00000 2.09311 A3 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 A4 2.06377 0.00000 0.00000 0.00000 0.00000 2.06376 A5 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 A6 1.80931 0.00000 -0.00001 0.00000 0.00000 1.80930 A7 1.96305 0.00000 0.00000 0.00000 0.00000 1.96304 A8 1.78710 0.00000 0.00001 0.00001 0.00002 1.78712 A9 1.70620 0.00000 0.00000 0.00000 0.00000 1.70620 A10 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 A11 2.06377 0.00000 0.00000 0.00000 0.00000 2.06376 A12 1.80931 0.00000 -0.00001 0.00000 0.00000 1.80930 A13 1.96305 0.00000 0.00000 0.00000 0.00000 1.96304 A14 1.70620 0.00000 0.00000 0.00000 0.00000 1.70620 A15 1.78710 0.00000 0.00001 0.00001 0.00002 1.78712 A16 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 A17 2.09310 0.00000 0.00001 0.00000 0.00000 2.09311 A18 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 A19 1.80931 0.00000 -0.00001 0.00000 0.00000 1.80930 A20 1.78710 0.00000 0.00001 0.00001 0.00002 1.78712 A21 1.70620 0.00000 0.00000 0.00000 0.00000 1.70620 A22 2.06377 0.00000 0.00000 0.00000 0.00000 2.06376 A23 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 A24 1.96305 0.00000 0.00000 0.00000 0.00000 1.96304 A25 1.80931 0.00000 -0.00001 0.00000 0.00000 1.80930 A26 1.70620 0.00000 0.00000 0.00000 0.00000 1.70620 A27 1.78710 0.00000 0.00001 0.00001 0.00002 1.78712 A28 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 A29 2.06377 0.00000 0.00000 0.00000 0.00000 2.06376 A30 1.96305 0.00000 0.00000 0.00000 0.00000 1.96304 D1 -0.39501 0.00000 0.00002 -0.00001 0.00001 -0.39500 D2 -2.85492 0.00000 0.00002 0.00000 0.00002 -2.85489 D3 1.56704 0.00000 0.00003 0.00000 0.00003 1.56707 D4 -3.09885 0.00000 -0.00002 -0.00001 -0.00002 -3.09887 D5 0.72443 0.00000 -0.00001 0.00000 -0.00001 0.72442 D6 -1.13680 0.00000 -0.00001 0.00000 -0.00001 -1.13681 D7 -0.72443 0.00000 0.00001 0.00000 0.00001 -0.72442 D8 3.09885 0.00000 0.00002 0.00001 0.00002 3.09887 D9 1.13680 0.00000 0.00001 0.00000 0.00001 1.13681 D10 2.85492 0.00000 -0.00002 0.00000 -0.00002 2.85489 D11 0.39501 0.00000 -0.00002 0.00001 -0.00001 0.39500 D12 -1.56704 0.00000 -0.00003 0.00000 -0.00003 -1.56707 D13 0.94284 0.00000 0.00000 0.00000 0.00000 0.94284 D14 3.09850 0.00000 0.00000 0.00000 0.00000 3.09850 D15 -1.17499 0.00000 0.00000 0.00000 0.00000 -1.17499 D16 3.09850 0.00000 0.00000 0.00000 0.00000 3.09850 D17 -1.02903 0.00000 0.00000 0.00000 0.00000 -1.02903 D18 0.98066 0.00000 0.00000 0.00000 0.00000 0.98067 D19 -1.17499 0.00000 0.00000 0.00000 0.00000 -1.17499 D20 0.98066 0.00000 0.00000 0.00000 0.00000 0.98067 D21 2.99036 0.00000 0.00000 0.00000 0.00000 2.99036 D22 -0.94284 0.00000 0.00000 0.00000 0.00000 -0.94284 D23 1.17499 0.00000 0.00000 0.00000 0.00000 1.17499 D24 -3.09850 0.00000 0.00000 0.00000 0.00000 -3.09850 D25 1.17499 0.00000 0.00000 0.00000 0.00000 1.17499 D26 -2.99036 0.00000 0.00000 0.00000 0.00000 -2.99036 D27 -0.98066 0.00000 0.00000 0.00000 0.00000 -0.98067 D28 -3.09850 0.00000 0.00000 0.00000 0.00000 -3.09850 D29 -0.98066 0.00000 0.00000 0.00000 0.00000 -0.98067 D30 1.02903 0.00000 0.00000 0.00000 0.00000 1.02903 D31 1.56704 0.00000 0.00003 0.00000 0.00003 1.56707 D32 -0.39501 0.00000 0.00002 -0.00001 0.00001 -0.39500 D33 -2.85492 0.00000 0.00002 0.00000 0.00002 -2.85489 D34 -1.13680 0.00000 -0.00001 0.00000 -0.00001 -1.13681 D35 -3.09885 0.00000 -0.00002 -0.00001 -0.00002 -3.09887 D36 0.72443 0.00000 -0.00001 0.00000 -0.00001 0.72442 D37 1.13680 0.00000 0.00001 0.00000 0.00001 1.13681 D38 -0.72443 0.00000 0.00001 0.00000 0.00001 -0.72442 D39 3.09885 0.00000 0.00002 0.00001 0.00002 3.09887 D40 -1.56704 0.00000 -0.00003 0.00000 -0.00003 -1.56707 D41 2.85492 0.00000 -0.00002 0.00000 -0.00002 2.85489 D42 0.39501 0.00000 -0.00002 0.00001 -0.00001 0.39500 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000029 0.000060 YES RMS Displacement 0.000008 0.000040 YES Predicted change in Energy=-1.253123D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4076 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0899 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0886 -DE/DX = 0.0 ! ! R6 R(2,10) 1.9668 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0899 -DE/DX = 0.0 ! ! R9 R(6,14) 1.9668 -DE/DX = 0.0 ! ! R10 R(9,10) 1.4076 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0905 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4076 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0899 -DE/DX = 0.0 ! ! R14 R(10,13) 1.0886 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6406 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.926 -DE/DX = 0.0 ! ! A3 A(3,1,6) 117.6406 -DE/DX = 0.0 ! ! A4 A(1,2,4) 118.2451 -DE/DX = 0.0 ! ! A5 A(1,2,5) 117.9641 -DE/DX = 0.0 ! ! A6 A(1,2,10) 103.6656 -DE/DX = 0.0 ! ! A7 A(4,2,5) 112.4743 -DE/DX = 0.0 ! ! A8 A(4,2,10) 102.3935 -DE/DX = 0.0 ! ! A9 A(5,2,10) 97.758 -DE/DX = 0.0 ! ! A10 A(1,6,7) 117.9641 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.2451 -DE/DX = 0.0 ! ! A12 A(1,6,14) 103.6656 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4743 -DE/DX = 0.0 ! ! A14 A(7,6,14) 97.758 -DE/DX = 0.0 ! ! A15 A(8,6,14) 102.3935 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.6406 -DE/DX = 0.0 ! ! A17 A(10,9,14) 119.926 -DE/DX = 0.0 ! ! A18 A(11,9,14) 117.6406 -DE/DX = 0.0 ! ! A19 A(2,10,9) 103.6656 -DE/DX = 0.0 ! ! A20 A(2,10,12) 102.3935 -DE/DX = 0.0 ! ! A21 A(2,10,13) 97.758 -DE/DX = 0.0 ! ! A22 A(9,10,12) 118.2451 -DE/DX = 0.0 ! ! A23 A(9,10,13) 117.9641 -DE/DX = 0.0 ! ! A24 A(12,10,13) 112.4743 -DE/DX = 0.0 ! ! A25 A(6,14,9) 103.6656 -DE/DX = 0.0 ! ! A26 A(6,14,15) 97.758 -DE/DX = 0.0 ! ! A27 A(6,14,16) 102.3935 -DE/DX = 0.0 ! ! A28 A(9,14,15) 117.9641 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.2451 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4743 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -22.6326 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -163.5746 -DE/DX = 0.0 ! ! D3 D(3,1,2,10) 89.7846 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) -177.551 -DE/DX = 0.0 ! ! D5 D(6,1,2,5) 41.5069 -DE/DX = 0.0 ! ! D6 D(6,1,2,10) -65.1338 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -41.5069 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 177.551 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 65.1338 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 163.5746 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 22.6326 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) -89.7846 -DE/DX = 0.0 ! ! D13 D(1,2,10,9) 54.021 -DE/DX = 0.0 ! ! D14 D(1,2,10,12) 177.5309 -DE/DX = 0.0 ! ! D15 D(1,2,10,13) -67.3221 -DE/DX = 0.0 ! ! D16 D(4,2,10,9) 177.5309 -DE/DX = 0.0 ! ! D17 D(4,2,10,12) -58.9592 -DE/DX = 0.0 ! ! D18 D(4,2,10,13) 56.1878 -DE/DX = 0.0 ! ! D19 D(5,2,10,9) -67.3221 -DE/DX = 0.0 ! ! D20 D(5,2,10,12) 56.1878 -DE/DX = 0.0 ! ! D21 D(5,2,10,13) 171.3349 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) -54.021 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) 67.3221 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) -177.5309 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) 67.3221 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -171.3349 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) -56.1878 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) -177.5309 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) -56.1878 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 58.9592 -DE/DX = 0.0 ! ! D31 D(11,9,10,2) 89.7846 -DE/DX = 0.0 ! ! D32 D(11,9,10,12) -22.6326 -DE/DX = 0.0 ! ! D33 D(11,9,10,13) -163.5746 -DE/DX = 0.0 ! ! D34 D(14,9,10,2) -65.1338 -DE/DX = 0.0 ! ! D35 D(14,9,10,12) -177.551 -DE/DX = 0.0 ! ! D36 D(14,9,10,13) 41.5069 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) 65.1338 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -41.5069 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 177.551 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) -89.7846 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 163.5746 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 22.6326 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.271456 -1.429659 0.000000 2 6 0 -0.246522 -0.952002 1.218580 3 1 0 1.292089 -1.813777 0.000000 4 1 0 0.201968 -1.309773 2.145262 5 1 0 -1.324569 -0.824637 1.300066 6 6 0 -0.246522 -0.952002 -1.218580 7 1 0 -1.324569 -0.824637 -1.300066 8 1 0 0.201968 -1.309773 -2.145262 9 6 0 -0.271456 1.429659 0.000000 10 6 0 0.246522 0.952002 1.218580 11 1 0 -1.292089 1.813777 0.000000 12 1 0 -0.201968 1.309773 2.145262 13 1 0 1.324569 0.824637 1.300066 14 6 0 0.246522 0.952002 -1.218580 15 1 0 1.324569 0.824637 -1.300066 16 1 0 -0.201968 1.309773 -2.145262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407620 0.000000 3 H 1.090522 2.143576 0.000000 4 H 2.149733 1.089901 2.458563 0.000000 5 H 2.145582 1.088599 3.084716 1.811085 0.000000 6 C 1.407620 2.437160 2.143576 3.412415 2.742623 7 H 2.145582 2.742623 3.084716 3.799468 2.600131 8 H 2.149733 3.412415 2.458563 4.290524 3.799468 9 C 2.910405 2.675419 3.600632 3.511520 2.807324 10 C 2.675419 1.966805 3.198074 2.444658 2.373059 11 H 3.600632 3.198074 4.453889 4.073195 2.941505 12 H 3.511520 2.444658 4.073195 2.650507 2.555445 13 H 2.807324 2.373059 2.941505 2.555445 3.120583 14 C 2.675419 3.131784 3.198074 4.053769 3.459530 15 H 2.807324 3.459530 2.941505 4.205499 4.061862 16 H 3.511520 4.053769 4.073195 5.043192 4.205499 6 7 8 9 10 6 C 0.000000 7 H 1.088599 0.000000 8 H 1.089901 1.811085 0.000000 9 C 2.675419 2.807324 3.511520 0.000000 10 C 3.131784 3.459530 4.053769 1.407620 0.000000 11 H 3.198074 2.941505 4.073195 1.090522 2.143576 12 H 4.053769 4.205499 5.043192 2.149733 1.089901 13 H 3.459530 4.061862 4.205499 2.145582 1.088599 14 C 1.966805 2.373059 2.444658 1.407620 2.437160 15 H 2.373059 3.120583 2.555445 2.145582 2.742623 16 H 2.444658 2.555445 2.650507 2.149733 3.412415 11 12 13 14 15 11 H 0.000000 12 H 2.458563 0.000000 13 H 3.084716 1.811085 0.000000 14 C 2.143576 3.412415 2.742623 0.000000 15 H 3.084716 3.799468 2.600131 1.088599 0.000000 16 H 2.458563 4.290524 3.799468 1.089901 1.811085 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256475 1.432423 0.000000 2 6 0 0.256475 0.949369 1.218580 3 1 0 -1.273030 1.827204 0.000000 4 1 0 -0.188245 1.311816 2.145262 5 1 0 1.333130 0.810725 1.300066 6 6 0 0.256475 0.949369 -1.218580 7 1 0 1.333130 0.810725 -1.300066 8 1 0 -0.188245 1.311816 -2.145262 9 6 0 0.256475 -1.432423 0.000000 10 6 0 -0.256475 -0.949369 1.218580 11 1 0 1.273030 -1.827204 0.000000 12 1 0 0.188245 -1.311816 2.145262 13 1 0 -1.333130 -0.810725 1.300066 14 6 0 -0.256475 -0.949369 -1.218580 15 1 0 -1.333130 -0.810725 -1.300066 16 1 0 0.188245 -1.311816 -2.145262 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5152222 4.0712647 2.4593641 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (BU) (AG) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (AG) (BG) (AG) (BG) (AU) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (BG) (BU) (AG) (AU) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (AG) (AG) (BG) (AU) (AG) (BG) (BU) (AU) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (BG) (AG) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18657 -10.18657 -10.18655 -10.18655 -10.16939 Alpha occ. eigenvalues -- -10.16938 -0.80657 -0.74813 -0.69946 -0.62954 Alpha occ. eigenvalues -- -0.55623 -0.54152 -0.46974 -0.44889 -0.43222 Alpha occ. eigenvalues -- -0.40020 -0.37175 -0.36427 -0.35743 -0.34733 Alpha occ. eigenvalues -- -0.33444 -0.26428 -0.19343 Alpha virt. eigenvalues -- -0.01137 0.06374 0.10947 0.11176 0.13035 Alpha virt. eigenvalues -- 0.14658 0.15209 0.15429 0.18920 0.19154 Alpha virt. eigenvalues -- 0.19790 0.19915 0.22332 0.30412 0.31674 Alpha virt. eigenvalues -- 0.35223 0.35270 0.50258 0.51140 0.51633 Alpha virt. eigenvalues -- 0.52415 0.57506 0.57630 0.60941 0.62538 Alpha virt. eigenvalues -- 0.63424 0.64900 0.66892 0.74350 0.74755 Alpha virt. eigenvalues -- 0.79542 0.80627 0.81022 0.83897 0.85953 Alpha virt. eigenvalues -- 0.86118 0.87831 0.90602 0.93800 0.94161 Alpha virt. eigenvalues -- 0.94219 0.96053 0.97657 1.04781 1.16472 Alpha virt. eigenvalues -- 1.17996 1.22283 1.24516 1.37556 1.39600 Alpha virt. eigenvalues -- 1.40519 1.52899 1.56388 1.58506 1.71473 Alpha virt. eigenvalues -- 1.73395 1.74580 1.80046 1.80938 1.89197 Alpha virt. eigenvalues -- 1.95301 2.01553 2.03999 2.08534 2.08576 Alpha virt. eigenvalues -- 2.09189 2.24204 2.24513 2.26441 2.27470 Alpha virt. eigenvalues -- 2.28738 2.29565 2.31018 2.47269 2.51634 Alpha virt. eigenvalues -- 2.58652 2.59410 2.76195 2.79147 2.81287 Alpha virt. eigenvalues -- 2.84668 4.14443 4.25281 4.26647 4.42191 Alpha virt. eigenvalues -- 4.42285 4.50725 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831986 0.552731 0.377863 -0.028106 -0.033072 0.552731 2 C 0.552731 5.092113 -0.053259 0.359543 0.375414 -0.047641 3 H 0.377863 -0.053259 0.616887 -0.007269 0.005616 -0.053259 4 H -0.028106 0.359543 -0.007269 0.577448 -0.041733 0.005480 5 H -0.033072 0.375414 0.005616 -0.041733 0.575635 -0.008041 6 C 0.552731 -0.047641 -0.053259 0.005480 -0.008041 5.092113 7 H -0.033072 -0.008041 0.005616 -0.000122 0.004802 0.375414 8 H -0.028106 0.005480 -0.007269 -0.000204 -0.000122 0.359543 9 C -0.055229 -0.040086 -0.000547 0.002177 -0.007677 -0.040086 10 C -0.040086 0.148966 -0.001120 -0.009419 -0.023457 -0.021661 11 H -0.000547 -0.001120 0.000027 -0.000048 0.001523 -0.001120 12 H 0.002177 -0.009419 -0.000048 -0.000788 -0.002094 0.000565 13 H -0.007677 -0.023457 0.001523 -0.002094 0.002416 -0.000150 14 C -0.040086 -0.021661 -0.001120 0.000565 -0.000150 0.148966 15 H -0.007677 -0.000150 0.001523 -0.000044 0.000066 -0.023457 16 H 0.002177 0.000565 -0.000048 -0.000002 -0.000044 -0.009419 7 8 9 10 11 12 1 C -0.033072 -0.028106 -0.055229 -0.040086 -0.000547 0.002177 2 C -0.008041 0.005480 -0.040086 0.148966 -0.001120 -0.009419 3 H 0.005616 -0.007269 -0.000547 -0.001120 0.000027 -0.000048 4 H -0.000122 -0.000204 0.002177 -0.009419 -0.000048 -0.000788 5 H 0.004802 -0.000122 -0.007677 -0.023457 0.001523 -0.002094 6 C 0.375414 0.359543 -0.040086 -0.021661 -0.001120 0.000565 7 H 0.575635 -0.041733 -0.007677 -0.000150 0.001523 -0.000044 8 H -0.041733 0.577448 0.002177 0.000565 -0.000048 -0.000002 9 C -0.007677 0.002177 4.831986 0.552731 0.377863 -0.028106 10 C -0.000150 0.000565 0.552731 5.092113 -0.053259 0.359543 11 H 0.001523 -0.000048 0.377863 -0.053259 0.616887 -0.007269 12 H -0.000044 -0.000002 -0.028106 0.359543 -0.007269 0.577448 13 H 0.000066 -0.000044 -0.033072 0.375414 0.005616 -0.041733 14 C -0.023457 -0.009419 0.552731 -0.047641 -0.053259 0.005480 15 H 0.002416 -0.002094 -0.033072 -0.008041 0.005616 -0.000122 16 H -0.002094 -0.000788 -0.028106 0.005480 -0.007269 -0.000204 13 14 15 16 1 C -0.007677 -0.040086 -0.007677 0.002177 2 C -0.023457 -0.021661 -0.000150 0.000565 3 H 0.001523 -0.001120 0.001523 -0.000048 4 H -0.002094 0.000565 -0.000044 -0.000002 5 H 0.002416 -0.000150 0.000066 -0.000044 6 C -0.000150 0.148966 -0.023457 -0.009419 7 H 0.000066 -0.023457 0.002416 -0.002094 8 H -0.000044 -0.009419 -0.002094 -0.000788 9 C -0.033072 0.552731 -0.033072 -0.028106 10 C 0.375414 -0.047641 -0.008041 0.005480 11 H 0.005616 -0.053259 0.005616 -0.007269 12 H -0.041733 0.005480 -0.000122 -0.000204 13 H 0.575635 -0.008041 0.004802 -0.000122 14 C -0.008041 5.092113 0.375414 0.359543 15 H 0.004802 0.375414 0.575635 -0.041733 16 H -0.000122 0.359543 -0.041733 0.577448 Mulliken charges: 1 1 C -0.046006 2 C -0.329976 3 H 0.114886 4 H 0.144617 5 H 0.150920 6 C -0.329976 7 H 0.150920 8 H 0.144617 9 C -0.046006 10 C -0.329976 11 H 0.114886 12 H 0.144617 13 H 0.150920 14 C -0.329976 15 H 0.150920 16 H 0.144617 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068880 2 C -0.034440 6 C -0.034440 9 C 0.068880 10 C -0.034440 14 C -0.034440 Electronic spatial extent (au): = 571.0384 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3945 YY= -42.3889 ZZ= -35.5146 XY= -1.6868 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7049 YY= -4.2896 ZZ= 2.5847 XY= -1.6868 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.2929 YYYY= -385.8925 ZZZZ= -319.8281 XXXY= -1.7227 XXXZ= 0.0000 YYYX= -10.6188 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.1490 XXZZ= -70.6393 YYZZ= -111.4012 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.4088 N-N= 2.306321881672D+02 E-N=-1.003399052302D+03 KE= 2.321953166322D+02 Symmetry AG KE= 7.501966279624D+01 Symmetry BG KE= 3.954293490444D+01 Symmetry AU KE= 4.163961243914D+01 Symmetry BU KE= 7.599310649242D+01 1|1| IMPERIAL COLLEGE-CHWS-131|FOpt|RB3LYP|6-31G(d)|C6H10|PTF11|12-Feb -2014|0||# opt=tight freq b3lyp/6-31g(d) geom=connectivity int=ultrafi ne||Title Card Required||0,1|C,0.2714559749,-1.4296593054,0.0000000011 |C,-0.2465218839,-0.9520018103,1.2185797967|H,1.292088954,-1.813776975 6,0.0000000014|H,0.2019675669,-1.3097733303,2.1452620917|H,-1.32456929 62,-0.8246365228,1.3000657437|C,-0.2465218839,-0.9520018122,-1.2185797 953|H,-1.3245692962,-0.8246365248,-1.3000657424|H,0.2019675669,-1.3097 733336,-2.1452620897|C,-0.2714559749,1.4296593054,-0.0000000011|C,0.24 65218839,0.9520018122,1.2185797953|H,-1.292088954,1.8137769756,-0.0000 000014|H,-0.2019675669,1.3097733336,2.1452620897|H,1.3245692962,0.8246 365248,1.3000657424|C,0.2465218839,0.9520018103,-1.2185797967|H,1.3245 692962,0.8246365228,-1.3000657437|H,-0.2019675669,1.3097733303,-2.1452 620917||Version=EM64W-G09RevD.01|State=1-AG|HF=-234.5569309|RMSD=9.652 e-009|RMSF=1.074e-006|Dipole=0.,0.,0.|Quadrupole=1.2933019,-3.2149847, 1.9216827,-1.2071633,0.,0.|PG=C02H [SGH(C2H2),X(C4H8)]||@ SIC AS THE CAWSE OF EWERY THING IS, SIC WILBE THE EFFECT. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 1 minutes 52.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 12 11:10:29 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\transition\PTFRECHAIR.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.2714559749,-1.4296593054,0.0000000011 C,0,-0.2465218839,-0.9520018103,1.2185797967 H,0,1.292088954,-1.8137769756,0.0000000014 H,0,0.2019675669,-1.3097733303,2.1452620917 H,0,-1.3245692962,-0.8246365228,1.3000657437 C,0,-0.2465218839,-0.9520018122,-1.2185797953 H,0,-1.3245692962,-0.8246365248,-1.3000657424 H,0,0.2019675669,-1.3097733336,-2.1452620897 C,0,-0.2714559749,1.4296593054,-0.0000000011 C,0,0.2465218839,0.9520018122,1.2185797953 H,0,-1.292088954,1.8137769756,-0.0000000014 H,0,-0.2019675669,1.3097733336,2.1452620897 H,0,1.3245692962,0.8246365248,1.3000657424 C,0,0.2465218839,0.9520018103,-1.2185797967 H,0,1.3245692962,0.8246365228,-1.3000657437 H,0,-0.2019675669,1.3097733303,-2.1452620917 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0905 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4076 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0899 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0886 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.9668 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0886 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0899 calculate D2E/DX2 analytically ! ! R9 R(6,14) 1.9668 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.4076 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0905 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.4076 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.0899 calculate D2E/DX2 analytically ! ! R14 R(10,13) 1.0886 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0886 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0899 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.6406 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 119.926 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 117.6406 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 118.2451 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 117.9641 calculate D2E/DX2 analytically ! ! A6 A(1,2,10) 103.6656 calculate D2E/DX2 analytically ! ! A7 A(4,2,5) 112.4743 calculate D2E/DX2 analytically ! ! A8 A(4,2,10) 102.3935 calculate D2E/DX2 analytically ! ! A9 A(5,2,10) 97.758 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 117.9641 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.2451 calculate D2E/DX2 analytically ! ! A12 A(1,6,14) 103.6656 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 112.4743 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 97.758 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 102.3935 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 117.6406 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 119.926 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 117.6406 calculate D2E/DX2 analytically ! ! A19 A(2,10,9) 103.6656 calculate D2E/DX2 analytically ! ! A20 A(2,10,12) 102.3935 calculate D2E/DX2 analytically ! ! A21 A(2,10,13) 97.758 calculate D2E/DX2 analytically ! ! A22 A(9,10,12) 118.2451 calculate D2E/DX2 analytically ! ! A23 A(9,10,13) 117.9641 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 112.4743 calculate D2E/DX2 analytically ! ! A25 A(6,14,9) 103.6656 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 97.758 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 102.3935 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 117.9641 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 118.2451 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 112.4743 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -22.6326 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) -163.5746 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,10) 89.7846 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) -177.551 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,5) 41.5069 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,10) -65.1338 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -41.5069 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 177.551 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) 65.1338 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 163.5746 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 22.6326 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) -89.7846 calculate D2E/DX2 analytically ! ! D13 D(1,2,10,9) 54.021 calculate D2E/DX2 analytically ! ! D14 D(1,2,10,12) 177.5309 calculate D2E/DX2 analytically ! ! D15 D(1,2,10,13) -67.3221 calculate D2E/DX2 analytically ! ! D16 D(4,2,10,9) 177.5309 calculate D2E/DX2 analytically ! ! D17 D(4,2,10,12) -58.9592 calculate D2E/DX2 analytically ! ! D18 D(4,2,10,13) 56.1878 calculate D2E/DX2 analytically ! ! D19 D(5,2,10,9) -67.3221 calculate D2E/DX2 analytically ! ! D20 D(5,2,10,12) 56.1878 calculate D2E/DX2 analytically ! ! D21 D(5,2,10,13) 171.3349 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) -54.021 calculate D2E/DX2 analytically ! ! D23 D(1,6,14,15) 67.3221 calculate D2E/DX2 analytically ! ! D24 D(1,6,14,16) -177.5309 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,9) 67.3221 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) -171.3349 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) -56.1878 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,9) -177.5309 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) -56.1878 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) 58.9592 calculate D2E/DX2 analytically ! ! D31 D(11,9,10,2) 89.7846 calculate D2E/DX2 analytically ! ! D32 D(11,9,10,12) -22.6326 calculate D2E/DX2 analytically ! ! D33 D(11,9,10,13) -163.5746 calculate D2E/DX2 analytically ! ! D34 D(14,9,10,2) -65.1338 calculate D2E/DX2 analytically ! ! D35 D(14,9,10,12) -177.551 calculate D2E/DX2 analytically ! ! D36 D(14,9,10,13) 41.5069 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,6) 65.1338 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -41.5069 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 177.551 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,6) -89.7846 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 163.5746 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 22.6326 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 0.271456 -1.429659 0.000000 2 6 0 -0.246522 -0.952002 1.218580 3 1 0 1.292089 -1.813777 0.000000 4 1 0 0.201968 -1.309773 2.145262 5 1 0 -1.324569 -0.824637 1.300066 6 6 0 -0.246522 -0.952002 -1.218580 7 1 0 -1.324569 -0.824637 -1.300066 8 1 0 0.201968 -1.309773 -2.145262 9 6 0 -0.271456 1.429659 0.000000 10 6 0 0.246522 0.952002 1.218580 11 1 0 -1.292089 1.813777 0.000000 12 1 0 -0.201968 1.309773 2.145262 13 1 0 1.324569 0.824637 1.300066 14 6 0 0.246522 0.952002 -1.218580 15 1 0 1.324569 0.824637 -1.300066 16 1 0 -0.201968 1.309773 -2.145262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407620 0.000000 3 H 1.090522 2.143576 0.000000 4 H 2.149733 1.089901 2.458563 0.000000 5 H 2.145582 1.088599 3.084716 1.811085 0.000000 6 C 1.407620 2.437160 2.143576 3.412415 2.742623 7 H 2.145582 2.742623 3.084716 3.799468 2.600131 8 H 2.149733 3.412415 2.458563 4.290524 3.799468 9 C 2.910405 2.675419 3.600632 3.511520 2.807324 10 C 2.675419 1.966805 3.198074 2.444658 2.373059 11 H 3.600632 3.198074 4.453889 4.073195 2.941505 12 H 3.511520 2.444658 4.073195 2.650507 2.555445 13 H 2.807324 2.373059 2.941505 2.555445 3.120583 14 C 2.675419 3.131784 3.198074 4.053769 3.459530 15 H 2.807324 3.459530 2.941505 4.205499 4.061862 16 H 3.511520 4.053769 4.073195 5.043192 4.205499 6 7 8 9 10 6 C 0.000000 7 H 1.088599 0.000000 8 H 1.089901 1.811085 0.000000 9 C 2.675419 2.807324 3.511520 0.000000 10 C 3.131784 3.459530 4.053769 1.407620 0.000000 11 H 3.198074 2.941505 4.073195 1.090522 2.143576 12 H 4.053769 4.205499 5.043192 2.149733 1.089901 13 H 3.459530 4.061862 4.205499 2.145582 1.088599 14 C 1.966805 2.373059 2.444658 1.407620 2.437160 15 H 2.373059 3.120583 2.555445 2.145582 2.742623 16 H 2.444658 2.555445 2.650507 2.149733 3.412415 11 12 13 14 15 11 H 0.000000 12 H 2.458563 0.000000 13 H 3.084716 1.811085 0.000000 14 C 2.143576 3.412415 2.742623 0.000000 15 H 3.084716 3.799468 2.600131 1.088599 0.000000 16 H 2.458563 4.290524 3.799468 1.089901 1.811085 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256475 1.432423 0.000000 2 6 0 0.256475 0.949369 1.218580 3 1 0 -1.273030 1.827204 0.000000 4 1 0 -0.188245 1.311816 2.145262 5 1 0 1.333130 0.810725 1.300066 6 6 0 0.256475 0.949369 -1.218580 7 1 0 1.333130 0.810725 -1.300066 8 1 0 -0.188245 1.311816 -2.145262 9 6 0 0.256475 -1.432423 0.000000 10 6 0 -0.256475 -0.949369 1.218580 11 1 0 1.273030 -1.827204 0.000000 12 1 0 0.188245 -1.311816 2.145262 13 1 0 -1.333130 -0.810725 1.300066 14 6 0 -0.256475 -0.949369 -1.218580 15 1 0 -1.333130 -0.810725 -1.300066 16 1 0 0.188245 -1.311816 -2.145262 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5152222 4.0712647 2.4593641 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 32 symmetry adapted cartesian basis functions of BU symmetry. There are 32 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 32 symmetry adapted basis functions of BU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6321881672 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 3.06D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ptf11\Desktop\3RDYEARCOMPUPHYSICAL\transition\PTFRECHAIR.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 (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (BU) (AG) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (AG) (BG) (AG) (BG) (AU) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (BG) (BU) (AG) (AU) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (AG) (AG) (BG) (AU) (AG) (BG) (BU) (AU) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (BG) (AG) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. 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) = -234.556930906 A.U. after 1 cycles NFock= 1 Conv=0.31D-08 -V/T= 2.0102 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=23327694. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 1.11D-14 5.56D-09 XBig12= 1.19D+02 8.20D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.11D-14 5.56D-09 XBig12= 2.87D+01 1.33D+00. 18 vectors produced by pass 2 Test12= 1.11D-14 5.56D-09 XBig12= 1.54D+00 2.04D-01. 18 vectors produced by pass 3 Test12= 1.11D-14 5.56D-09 XBig12= 2.03D-02 2.35D-02. 18 vectors produced by pass 4 Test12= 1.11D-14 5.56D-09 XBig12= 1.71D-04 2.71D-03. 18 vectors produced by pass 5 Test12= 1.11D-14 5.56D-09 XBig12= 5.41D-07 1.55D-04. 9 vectors produced by pass 6 Test12= 1.11D-14 5.56D-09 XBig12= 1.02D-09 7.07D-06. 3 vectors produced by pass 7 Test12= 1.11D-14 5.56D-09 XBig12= 1.76D-12 2.54D-07. 2 vectors produced by pass 8 Test12= 1.11D-14 5.56D-09 XBig12= 3.00D-15 7.31D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 122 with 18 vectors. Isotropic polarizability for W= 0.000000 67.33 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 (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (BU) (AG) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (AG) (BG) (AG) (BG) (AU) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (BG) (BU) (AG) (AU) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (AG) (AG) (BG) (AU) (AG) (BG) (BU) (AU) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (BG) (AG) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18657 -10.18657 -10.18655 -10.18655 -10.16939 Alpha occ. eigenvalues -- -10.16938 -0.80657 -0.74813 -0.69946 -0.62954 Alpha occ. eigenvalues -- -0.55623 -0.54152 -0.46974 -0.44889 -0.43222 Alpha occ. eigenvalues -- -0.40020 -0.37175 -0.36427 -0.35743 -0.34733 Alpha occ. eigenvalues -- -0.33444 -0.26428 -0.19343 Alpha virt. eigenvalues -- -0.01137 0.06374 0.10947 0.11176 0.13035 Alpha virt. eigenvalues -- 0.14658 0.15209 0.15429 0.18920 0.19154 Alpha virt. eigenvalues -- 0.19790 0.19915 0.22332 0.30412 0.31674 Alpha virt. eigenvalues -- 0.35223 0.35270 0.50258 0.51140 0.51633 Alpha virt. eigenvalues -- 0.52415 0.57506 0.57630 0.60941 0.62538 Alpha virt. eigenvalues -- 0.63424 0.64900 0.66892 0.74350 0.74755 Alpha virt. eigenvalues -- 0.79542 0.80627 0.81022 0.83897 0.85953 Alpha virt. eigenvalues -- 0.86118 0.87831 0.90602 0.93800 0.94161 Alpha virt. eigenvalues -- 0.94219 0.96053 0.97657 1.04781 1.16472 Alpha virt. eigenvalues -- 1.17996 1.22283 1.24516 1.37556 1.39601 Alpha virt. eigenvalues -- 1.40519 1.52899 1.56388 1.58506 1.71473 Alpha virt. eigenvalues -- 1.73395 1.74580 1.80046 1.80938 1.89197 Alpha virt. eigenvalues -- 1.95301 2.01553 2.03999 2.08534 2.08576 Alpha virt. eigenvalues -- 2.09189 2.24204 2.24513 2.26441 2.27470 Alpha virt. eigenvalues -- 2.28738 2.29565 2.31018 2.47269 2.51634 Alpha virt. eigenvalues -- 2.58652 2.59410 2.76195 2.79147 2.81287 Alpha virt. eigenvalues -- 2.84668 4.14443 4.25281 4.26647 4.42191 Alpha virt. eigenvalues -- 4.42285 4.50725 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831986 0.552731 0.377863 -0.028106 -0.033072 0.552731 2 C 0.552731 5.092112 -0.053259 0.359543 0.375414 -0.047641 3 H 0.377863 -0.053259 0.616888 -0.007269 0.005616 -0.053259 4 H -0.028106 0.359543 -0.007269 0.577448 -0.041733 0.005480 5 H -0.033072 0.375414 0.005616 -0.041733 0.575635 -0.008041 6 C 0.552731 -0.047641 -0.053259 0.005480 -0.008041 5.092112 7 H -0.033072 -0.008041 0.005616 -0.000122 0.004802 0.375414 8 H -0.028106 0.005480 -0.007269 -0.000204 -0.000122 0.359543 9 C -0.055229 -0.040086 -0.000547 0.002177 -0.007677 -0.040086 10 C -0.040086 0.148966 -0.001120 -0.009419 -0.023457 -0.021661 11 H -0.000547 -0.001120 0.000027 -0.000048 0.001523 -0.001120 12 H 0.002177 -0.009419 -0.000048 -0.000788 -0.002094 0.000565 13 H -0.007677 -0.023457 0.001523 -0.002094 0.002416 -0.000150 14 C -0.040086 -0.021661 -0.001120 0.000565 -0.000150 0.148966 15 H -0.007677 -0.000150 0.001523 -0.000044 0.000066 -0.023457 16 H 0.002177 0.000565 -0.000048 -0.000002 -0.000044 -0.009419 7 8 9 10 11 12 1 C -0.033072 -0.028106 -0.055229 -0.040086 -0.000547 0.002177 2 C -0.008041 0.005480 -0.040086 0.148966 -0.001120 -0.009419 3 H 0.005616 -0.007269 -0.000547 -0.001120 0.000027 -0.000048 4 H -0.000122 -0.000204 0.002177 -0.009419 -0.000048 -0.000788 5 H 0.004802 -0.000122 -0.007677 -0.023457 0.001523 -0.002094 6 C 0.375414 0.359543 -0.040086 -0.021661 -0.001120 0.000565 7 H 0.575635 -0.041733 -0.007677 -0.000150 0.001523 -0.000044 8 H -0.041733 0.577448 0.002177 0.000565 -0.000048 -0.000002 9 C -0.007677 0.002177 4.831986 0.552731 0.377863 -0.028106 10 C -0.000150 0.000565 0.552731 5.092112 -0.053259 0.359543 11 H 0.001523 -0.000048 0.377863 -0.053259 0.616888 -0.007269 12 H -0.000044 -0.000002 -0.028106 0.359543 -0.007269 0.577448 13 H 0.000066 -0.000044 -0.033072 0.375414 0.005616 -0.041733 14 C -0.023457 -0.009419 0.552731 -0.047641 -0.053259 0.005480 15 H 0.002416 -0.002094 -0.033072 -0.008041 0.005616 -0.000122 16 H -0.002094 -0.000788 -0.028106 0.005480 -0.007269 -0.000204 13 14 15 16 1 C -0.007677 -0.040086 -0.007677 0.002177 2 C -0.023457 -0.021661 -0.000150 0.000565 3 H 0.001523 -0.001120 0.001523 -0.000048 4 H -0.002094 0.000565 -0.000044 -0.000002 5 H 0.002416 -0.000150 0.000066 -0.000044 6 C -0.000150 0.148966 -0.023457 -0.009419 7 H 0.000066 -0.023457 0.002416 -0.002094 8 H -0.000044 -0.009419 -0.002094 -0.000788 9 C -0.033072 0.552731 -0.033072 -0.028106 10 C 0.375414 -0.047641 -0.008041 0.005480 11 H 0.005616 -0.053259 0.005616 -0.007269 12 H -0.041733 0.005480 -0.000122 -0.000204 13 H 0.575635 -0.008041 0.004802 -0.000122 14 C -0.008041 5.092112 0.375414 0.359543 15 H 0.004802 0.375414 0.575635 -0.041733 16 H -0.000122 0.359543 -0.041733 0.577448 Mulliken charges: 1 1 C -0.046006 2 C -0.329976 3 H 0.114886 4 H 0.144616 5 H 0.150919 6 C -0.329976 7 H 0.150919 8 H 0.144616 9 C -0.046006 10 C -0.329976 11 H 0.114886 12 H 0.144616 13 H 0.150919 14 C -0.329976 15 H 0.150919 16 H 0.144616 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068880 2 C -0.034440 6 C -0.034440 9 C 0.068880 10 C -0.034440 14 C -0.034440 APT charges: 1 1 C -0.199960 2 C 0.126457 3 H 0.009320 4 H -0.001810 5 H -0.029327 6 C 0.126457 7 H -0.029327 8 H -0.001810 9 C -0.199960 10 C 0.126457 11 H 0.009320 12 H -0.001810 13 H -0.029327 14 C 0.126457 15 H -0.029327 16 H -0.001810 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.190640 2 C 0.095320 6 C 0.095320 9 C -0.190640 10 C 0.095320 14 C 0.095320 Electronic spatial extent (au): = 571.0384 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3945 YY= -42.3889 ZZ= -35.5146 XY= -1.6868 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7049 YY= -4.2896 ZZ= 2.5847 XY= -1.6868 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.2929 YYYY= -385.8926 ZZZZ= -319.8281 XXXY= -1.7227 XXXZ= 0.0000 YYYX= -10.6188 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.1490 XXZZ= -70.6393 YYZZ= -111.4012 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.4088 N-N= 2.306321881672D+02 E-N=-1.003399046307D+03 KE= 2.321953146161D+02 Symmetry AG KE= 7.501966225287D+01 Symmetry BG KE= 3.954293450648D+01 Symmetry AU KE= 4.163961190732D+01 Symmetry BU KE= 7.599310594947D+01 Exact polarizability: 53.191 -5.977 72.928 0.000 0.000 75.883 Approx polarizability: 78.888 -14.400 136.861 0.000 0.000 119.508 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 --- -569.3626 0.0005 0.0010 0.0012 4.9991 11.1492 Low frequencies --- 13.3587 195.9150 262.5148 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4004932 8.6100621 1.9341690 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 AU AU AG Frequencies -- -569.3626 195.9150 262.5140 Red. masses -- 10.4827 2.1497 7.9851 Frc consts -- 2.0022 0.0486 0.3242 IR Inten -- 0.0847 0.8714 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.00 0.00 0.06 0.00 0.14 0.00 2 6 0.08 0.45 -0.04 0.15 -0.04 -0.03 0.08 0.38 0.00 3 1 0.00 0.00 0.03 0.00 0.00 0.21 0.00 0.15 0.00 4 1 -0.01 0.14 0.03 0.33 -0.01 0.05 0.04 0.24 0.02 5 1 -0.01 -0.11 -0.03 0.14 -0.17 -0.20 0.04 0.14 -0.04 6 6 -0.08 -0.45 -0.04 -0.15 0.04 -0.03 0.08 0.38 0.00 7 1 0.01 0.11 -0.03 -0.14 0.17 -0.20 0.04 0.14 0.04 8 1 0.01 -0.14 0.03 -0.33 0.01 0.05 0.04 0.24 -0.02 9 6 0.00 0.00 0.07 0.00 0.00 0.06 0.00 -0.14 0.00 10 6 -0.08 -0.45 -0.04 -0.15 0.04 -0.03 -0.08 -0.38 0.00 11 1 0.00 0.00 0.03 0.00 0.00 0.21 0.00 -0.15 0.00 12 1 0.01 -0.14 0.03 -0.33 0.01 0.05 -0.04 -0.24 0.02 13 1 0.01 0.11 -0.03 -0.14 0.17 -0.20 -0.04 -0.14 -0.04 14 6 0.08 0.45 -0.04 0.15 -0.04 -0.03 -0.08 -0.38 0.00 15 1 -0.01 -0.11 -0.03 0.14 -0.17 -0.20 -0.04 -0.14 0.04 16 1 -0.01 0.14 0.03 0.33 -0.01 0.05 -0.04 -0.24 -0.02 4 5 6 BU BG AG Frequencies -- 372.7940 387.6359 439.2729 Red. masses -- 1.9658 4.3098 1.7848 Frc consts -- 0.1610 0.3816 0.2029 IR Inten -- 3.4635 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.07 0.00 0.00 0.00 0.12 0.11 0.01 0.00 2 6 -0.06 -0.04 0.06 0.04 0.19 0.17 -0.06 0.01 0.09 3 1 0.25 0.34 0.00 0.00 0.00 0.11 0.16 0.15 0.00 4 1 -0.18 0.03 -0.02 -0.06 0.14 0.14 -0.27 0.07 -0.03 5 1 -0.09 -0.16 0.27 0.05 0.26 0.24 -0.08 0.03 0.34 6 6 -0.06 -0.04 -0.06 -0.04 -0.19 0.17 -0.06 0.01 -0.09 7 1 -0.09 -0.16 -0.27 -0.05 -0.26 0.24 -0.08 0.03 -0.34 8 1 -0.18 0.03 0.02 0.06 -0.14 0.14 -0.27 0.07 0.03 9 6 0.15 0.07 0.00 0.00 0.00 -0.12 -0.11 -0.01 0.00 10 6 -0.06 -0.04 -0.06 0.04 0.19 -0.17 0.06 -0.01 0.09 11 1 0.25 0.34 0.00 0.00 0.00 -0.11 -0.16 -0.15 0.00 12 1 -0.18 0.03 0.02 -0.06 0.14 -0.14 0.27 -0.07 -0.03 13 1 -0.09 -0.16 -0.27 0.05 0.26 -0.24 0.08 -0.03 0.34 14 6 -0.06 -0.04 0.06 -0.04 -0.19 -0.17 0.06 -0.01 -0.09 15 1 -0.09 -0.16 0.27 -0.05 -0.26 -0.24 0.08 -0.03 -0.34 16 1 -0.18 0.03 -0.02 0.06 -0.14 -0.14 0.27 -0.07 0.03 7 8 9 BU AG AG Frequencies -- 488.6841 516.0516 781.0056 Red. masses -- 1.5414 2.7707 1.3909 Frc consts -- 0.2169 0.4347 0.4999 IR Inten -- 1.3958 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.10 0.00 -0.02 0.24 0.00 -0.05 -0.11 0.00 2 6 -0.01 -0.05 -0.06 -0.08 -0.03 -0.06 -0.02 0.00 0.03 3 1 0.09 0.39 0.00 0.12 0.58 0.00 0.17 0.46 0.00 4 1 0.23 0.00 0.03 0.04 -0.05 0.01 0.16 0.27 0.02 5 1 -0.01 -0.20 -0.25 -0.08 -0.07 -0.14 -0.03 -0.12 -0.08 6 6 -0.01 -0.05 0.06 -0.08 -0.03 0.06 -0.02 0.00 -0.03 7 1 -0.01 -0.20 0.25 -0.08 -0.07 0.14 -0.03 -0.12 0.08 8 1 0.23 0.00 -0.03 0.04 -0.05 -0.01 0.16 0.27 -0.02 9 6 -0.03 0.10 0.00 0.02 -0.24 0.00 0.05 0.11 0.00 10 6 -0.01 -0.05 0.06 0.08 0.03 -0.06 0.02 0.00 0.03 11 1 0.09 0.39 0.00 -0.12 -0.58 0.00 -0.17 -0.46 0.00 12 1 0.23 0.00 -0.03 -0.04 0.05 0.01 -0.16 -0.27 0.02 13 1 -0.01 -0.20 0.25 0.08 0.07 -0.14 0.03 0.12 -0.08 14 6 -0.01 -0.05 -0.06 0.08 0.03 0.06 0.02 0.00 -0.03 15 1 -0.01 -0.20 -0.25 0.08 0.07 0.14 0.03 0.12 0.08 16 1 0.23 0.00 0.03 -0.04 0.05 -0.01 -0.16 -0.27 -0.02 10 11 12 BU BG AU Frequencies -- 791.2024 828.9856 883.9829 Red. masses -- 1.7373 1.1711 1.1203 Frc consts -- 0.6408 0.4742 0.5158 IR Inten -- 168.4877 0.0000 30.1695 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.16 0.00 0.00 0.00 0.02 0.00 0.00 0.04 2 6 0.00 -0.05 -0.03 -0.05 0.02 0.03 0.02 0.00 -0.04 3 1 -0.20 -0.40 0.00 0.00 0.00 -0.07 0.00 0.00 0.16 4 1 -0.11 -0.33 0.03 0.27 0.19 0.12 -0.22 -0.40 -0.01 5 1 0.02 0.11 0.04 -0.07 -0.27 -0.21 -0.01 -0.10 0.12 6 6 0.00 -0.05 0.03 0.05 -0.02 0.03 -0.02 0.00 -0.04 7 1 0.02 0.11 -0.04 0.07 0.27 -0.21 0.01 0.10 0.12 8 1 -0.11 -0.33 -0.03 -0.27 -0.19 0.12 0.22 0.40 -0.01 9 6 0.03 0.16 0.00 0.00 0.00 -0.02 0.00 0.00 0.04 10 6 0.00 -0.05 0.03 -0.05 0.02 -0.03 -0.02 0.00 -0.04 11 1 -0.20 -0.40 0.00 0.00 0.00 0.07 0.00 0.00 0.16 12 1 -0.11 -0.33 -0.03 0.27 0.19 -0.12 0.22 0.40 -0.01 13 1 0.02 0.11 -0.04 -0.07 -0.27 0.21 0.01 0.10 0.12 14 6 0.00 -0.05 -0.03 0.05 -0.02 -0.03 0.02 0.00 -0.04 15 1 0.02 0.11 0.04 0.07 0.27 0.21 -0.01 -0.10 0.12 16 1 -0.11 -0.33 0.03 -0.27 -0.19 -0.12 -0.22 -0.40 -0.01 13 14 15 AU AG BU Frequencies -- 940.8235 988.8560 989.7328 Red. masses -- 1.2565 1.6922 1.1751 Frc consts -- 0.6553 0.9749 0.6782 IR Inten -- 1.0552 0.0000 18.9870 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.01 0.09 0.00 -0.05 -0.03 0.00 2 6 -0.07 0.01 0.00 -0.03 -0.02 0.10 0.03 -0.01 -0.04 3 1 0.00 0.00 -0.19 -0.16 -0.32 0.00 0.14 0.43 0.00 4 1 0.16 -0.19 0.19 0.27 0.25 0.15 -0.18 -0.19 -0.07 5 1 -0.08 -0.20 -0.29 0.01 0.06 -0.10 0.05 0.25 0.07 6 6 0.07 -0.01 0.00 -0.03 -0.02 -0.10 0.03 -0.01 0.04 7 1 0.08 0.20 -0.29 0.01 0.06 0.10 0.05 0.25 -0.07 8 1 -0.16 0.19 0.19 0.27 0.25 -0.15 -0.18 -0.19 0.07 9 6 0.00 0.00 0.03 -0.01 -0.09 0.00 -0.05 -0.03 0.00 10 6 0.07 -0.01 0.00 0.03 0.02 0.10 0.03 -0.01 0.04 11 1 0.00 0.00 -0.19 0.16 0.32 0.00 0.14 0.43 0.00 12 1 -0.16 0.19 0.19 -0.27 -0.25 0.15 -0.18 -0.19 0.07 13 1 0.08 0.20 -0.29 -0.01 -0.06 -0.10 0.05 0.25 -0.07 14 6 -0.07 0.01 0.00 0.03 0.02 -0.10 0.03 -0.01 -0.04 15 1 -0.08 -0.20 -0.29 -0.01 -0.06 0.10 0.05 0.25 0.07 16 1 0.16 -0.19 0.19 -0.27 -0.25 -0.15 -0.18 -0.19 -0.07 16 17 18 BG BU AG Frequencies -- 1001.4584 1036.5291 1053.5663 Red. masses -- 1.0381 1.6609 1.2769 Frc consts -- 0.6134 1.0514 0.8351 IR Inten -- 0.0000 0.2609 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 0.00 0.00 2 6 -0.02 0.01 0.01 -0.01 -0.03 -0.11 0.01 0.02 0.07 3 1 0.00 0.00 -0.28 0.00 -0.16 0.00 0.00 0.10 0.00 4 1 0.07 -0.26 0.16 -0.12 0.33 -0.30 0.05 -0.38 0.24 5 1 0.03 0.24 -0.23 -0.02 0.07 0.04 -0.02 -0.19 -0.01 6 6 0.02 -0.01 0.01 -0.01 -0.03 0.11 0.01 0.02 -0.07 7 1 -0.03 -0.24 -0.23 -0.02 0.07 -0.04 -0.02 -0.19 0.01 8 1 -0.07 0.26 0.16 -0.12 0.33 0.30 0.05 -0.38 -0.24 9 6 0.00 0.00 0.00 0.05 0.00 0.00 0.03 0.00 0.00 10 6 -0.02 0.01 -0.01 -0.01 -0.03 0.11 -0.01 -0.02 0.07 11 1 0.00 0.00 0.28 0.00 -0.16 0.00 0.00 -0.10 0.00 12 1 0.07 -0.26 -0.16 -0.12 0.33 0.30 -0.05 0.38 0.24 13 1 0.03 0.24 0.23 -0.02 0.07 -0.04 0.02 0.19 -0.01 14 6 0.02 -0.01 -0.01 -0.01 -0.03 -0.11 -0.01 -0.02 -0.07 15 1 -0.03 -0.24 0.23 -0.02 0.07 0.04 0.02 0.19 0.01 16 1 -0.07 0.26 -0.16 -0.12 0.33 -0.30 -0.05 0.38 -0.24 19 20 21 AU BG AG Frequencies -- 1055.8859 1127.4082 1127.7431 Red. masses -- 1.0476 1.2301 1.2075 Frc consts -- 0.6881 0.9212 0.9048 IR Inten -- 1.5432 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.03 0.04 -0.01 0.00 2 6 0.02 0.01 0.01 0.02 0.06 -0.02 -0.05 0.03 -0.03 3 1 0.00 0.00 -0.16 0.00 0.00 0.03 -0.06 -0.26 0.00 4 1 0.02 -0.20 0.09 -0.09 -0.34 0.08 -0.01 0.08 -0.04 5 1 0.09 0.40 -0.12 -0.04 -0.33 0.06 -0.12 -0.43 -0.02 6 6 -0.02 -0.01 0.01 -0.02 -0.06 -0.02 -0.05 0.03 0.03 7 1 -0.09 -0.40 -0.12 0.04 0.33 0.06 -0.12 -0.43 0.02 8 1 -0.02 0.20 0.09 0.09 0.34 0.08 -0.01 0.08 0.04 9 6 0.00 0.00 -0.01 0.00 0.00 0.03 -0.04 0.01 0.00 10 6 -0.02 -0.01 0.01 0.02 0.06 0.02 0.05 -0.03 -0.03 11 1 0.00 0.00 -0.16 0.00 0.00 -0.03 0.06 0.26 0.00 12 1 -0.02 0.20 0.09 -0.09 -0.34 -0.08 0.01 -0.08 -0.04 13 1 -0.09 -0.40 -0.12 -0.04 -0.33 -0.06 0.12 0.43 -0.02 14 6 0.02 0.01 0.01 -0.02 -0.06 0.02 0.05 -0.03 0.03 15 1 0.09 0.40 -0.12 0.04 0.33 -0.06 0.12 0.43 0.02 16 1 0.02 -0.20 0.09 0.09 0.34 -0.08 0.01 -0.08 0.04 22 23 24 BU AU AG Frequencies -- 1159.9827 1259.4605 1271.6391 Red. masses -- 1.3773 1.4140 1.8660 Frc consts -- 1.0919 1.3215 1.7778 IR Inten -- 0.5210 1.4962 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.00 0.00 0.00 0.09 -0.14 0.08 0.00 2 6 -0.03 -0.06 0.06 -0.05 0.00 -0.04 0.08 -0.03 0.01 3 1 0.02 0.04 0.00 0.00 0.00 0.54 -0.16 0.03 0.00 4 1 0.15 0.18 0.06 -0.03 0.09 -0.07 -0.03 0.13 -0.08 5 1 0.06 0.41 -0.11 -0.02 0.18 -0.21 0.02 -0.20 0.39 6 6 -0.03 -0.06 -0.06 0.05 0.00 -0.04 0.08 -0.03 -0.01 7 1 0.06 0.41 0.11 0.02 -0.18 -0.21 0.02 -0.20 -0.39 8 1 0.15 0.18 -0.06 0.03 -0.09 -0.07 -0.03 0.13 0.08 9 6 0.02 0.02 0.00 0.00 0.00 0.09 0.14 -0.08 0.00 10 6 -0.03 -0.06 -0.06 0.05 0.00 -0.04 -0.08 0.03 0.01 11 1 0.02 0.04 0.00 0.00 0.00 0.54 0.16 -0.03 0.00 12 1 0.15 0.18 -0.06 0.03 -0.09 -0.07 0.03 -0.13 -0.08 13 1 0.06 0.41 0.11 0.02 -0.18 -0.21 -0.02 0.20 0.39 14 6 -0.03 -0.06 0.06 -0.05 0.00 -0.04 -0.08 0.03 -0.01 15 1 0.06 0.41 -0.11 -0.02 0.18 -0.21 -0.02 0.20 -0.39 16 1 0.15 0.18 0.06 -0.03 0.09 -0.07 0.03 -0.13 0.08 25 26 27 BG BU AU Frequencies -- 1296.6614 1301.5172 1439.3862 Red. masses -- 1.2904 2.0195 1.4153 Frc consts -- 1.2783 2.0156 1.7277 IR Inten -- 0.0000 1.6783 0.5771 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.15 -0.08 0.00 0.00 0.00 0.13 2 6 -0.05 0.03 -0.04 -0.07 0.05 -0.04 0.02 -0.02 -0.01 3 1 0.00 0.00 0.61 0.17 -0.05 0.00 0.00 0.00 -0.46 4 1 -0.05 -0.05 -0.02 -0.04 -0.22 0.07 -0.24 0.10 -0.20 5 1 -0.04 0.09 -0.20 -0.05 0.09 -0.38 0.02 -0.03 -0.17 6 6 0.05 -0.03 -0.04 -0.07 0.05 0.04 -0.02 0.02 -0.01 7 1 0.04 -0.09 -0.20 -0.05 0.09 0.38 -0.02 0.03 -0.17 8 1 0.05 0.05 -0.02 -0.04 -0.22 -0.07 0.24 -0.10 -0.20 9 6 0.00 0.00 -0.06 0.15 -0.08 0.00 0.00 0.00 0.13 10 6 -0.05 0.03 0.04 -0.07 0.05 0.04 -0.02 0.02 -0.01 11 1 0.00 0.00 -0.61 0.17 -0.05 0.00 0.00 0.00 -0.46 12 1 -0.05 -0.05 0.02 -0.04 -0.22 -0.07 0.24 -0.10 -0.20 13 1 -0.04 0.09 0.20 -0.05 0.09 0.38 -0.02 0.03 -0.17 14 6 0.05 -0.03 0.04 -0.07 0.05 -0.04 0.02 -0.02 -0.01 15 1 0.04 -0.09 0.20 -0.05 0.09 -0.38 0.02 -0.03 -0.17 16 1 0.05 0.05 0.02 -0.04 -0.22 0.07 -0.24 0.10 -0.20 28 29 30 BG BU AG Frequencies -- 1472.9149 1549.8694 1550.8456 Red. masses -- 1.2321 1.2584 1.2355 Frc consts -- 1.5748 1.7810 1.7507 IR Inten -- 0.0000 7.3427 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 -0.02 0.03 0.00 0.02 -0.02 0.00 2 6 -0.02 -0.01 0.00 0.03 -0.01 0.06 -0.03 0.01 -0.06 3 1 0.00 0.00 0.26 -0.04 0.01 0.00 0.03 -0.02 0.00 4 1 0.30 -0.06 0.19 -0.32 0.07 -0.15 0.33 -0.05 0.15 5 1 -0.01 0.10 0.26 0.05 -0.09 -0.32 -0.05 0.09 0.32 6 6 0.02 0.01 0.00 0.03 -0.01 -0.06 -0.03 0.01 0.06 7 1 0.01 -0.10 0.26 0.05 -0.09 0.32 -0.05 0.09 -0.32 8 1 -0.30 0.06 0.19 -0.32 0.07 0.15 0.33 -0.05 -0.15 9 6 0.00 0.00 0.09 -0.02 0.03 0.00 -0.02 0.02 0.00 10 6 -0.02 -0.01 0.00 0.03 -0.01 -0.06 0.03 -0.01 -0.06 11 1 0.00 0.00 -0.26 -0.04 0.01 0.00 -0.03 0.02 0.00 12 1 0.30 -0.06 -0.19 -0.32 0.07 0.15 -0.33 0.05 0.15 13 1 -0.01 0.10 -0.26 0.05 -0.09 0.32 0.05 -0.09 0.32 14 6 0.02 0.01 0.00 0.03 -0.01 0.06 0.03 -0.01 0.06 15 1 0.01 -0.10 -0.26 0.05 -0.09 -0.32 0.05 -0.09 -0.32 16 1 -0.30 0.06 -0.19 -0.32 0.07 -0.15 -0.33 0.05 -0.15 31 32 33 AU BG BG Frequencies -- 1556.5459 1609.2612 3127.2926 Red. masses -- 1.6031 2.9020 1.0584 Frc consts -- 2.2884 4.4280 6.0988 IR Inten -- 0.0016 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 2 6 -0.03 -0.01 -0.08 0.03 -0.03 0.13 0.02 0.00 0.03 3 1 0.00 0.00 -0.21 0.00 0.00 0.32 0.00 0.00 0.00 4 1 0.29 0.01 0.07 -0.22 0.03 -0.01 0.16 -0.11 -0.30 5 1 -0.04 0.11 0.34 0.07 -0.04 -0.31 -0.34 0.05 -0.02 6 6 0.03 0.01 -0.08 -0.03 0.03 0.13 -0.02 0.00 0.03 7 1 0.04 -0.11 0.34 -0.07 0.04 -0.31 0.34 -0.05 -0.02 8 1 -0.29 -0.01 0.07 0.22 -0.03 -0.01 -0.16 0.11 -0.30 9 6 0.00 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 10 6 0.03 0.01 -0.08 0.03 -0.03 -0.13 0.02 0.00 -0.03 11 1 0.00 0.00 -0.21 0.00 0.00 -0.32 0.00 0.00 0.00 12 1 -0.29 -0.01 0.07 -0.22 0.03 0.01 0.16 -0.11 0.30 13 1 0.04 -0.11 0.34 0.07 -0.04 0.31 -0.34 0.05 0.02 14 6 -0.03 -0.01 -0.08 -0.03 0.03 -0.13 -0.02 0.00 -0.03 15 1 -0.04 0.11 0.34 -0.07 0.04 0.31 0.34 -0.05 0.02 16 1 0.29 0.01 0.07 0.22 -0.03 0.01 -0.16 0.11 0.30 34 35 36 BU AU AG Frequencies -- 3128.2475 3131.5141 3131.9778 Red. masses -- 1.0587 1.0574 1.0604 Frc consts -- 6.1041 6.1091 6.1286 IR Inten -- 25.3012 52.9971 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 2 6 -0.01 -0.01 -0.03 -0.02 0.00 -0.03 0.01 0.00 0.03 3 1 0.20 -0.08 0.00 0.00 0.00 0.00 -0.29 0.11 0.00 4 1 -0.16 0.12 0.31 -0.15 0.11 0.29 0.15 -0.11 -0.29 5 1 0.29 -0.05 0.01 0.35 -0.05 0.02 -0.28 0.05 -0.01 6 6 -0.01 -0.01 0.03 0.02 0.00 -0.03 0.01 0.00 -0.03 7 1 0.29 -0.05 -0.01 -0.35 0.05 0.02 -0.28 0.05 0.01 8 1 -0.16 0.12 -0.31 0.15 -0.11 0.29 0.15 -0.11 0.29 9 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 10 6 -0.01 -0.01 0.03 0.02 0.00 -0.03 -0.01 0.00 0.03 11 1 0.20 -0.08 0.00 0.00 0.00 0.00 0.29 -0.11 0.00 12 1 -0.16 0.12 -0.31 0.15 -0.11 0.29 -0.15 0.11 -0.29 13 1 0.29 -0.05 -0.01 -0.35 0.05 0.02 0.28 -0.05 -0.01 14 6 -0.01 -0.01 -0.03 -0.02 0.00 -0.03 -0.01 0.00 -0.03 15 1 0.29 -0.05 0.01 0.35 -0.05 0.02 0.28 -0.05 0.01 16 1 -0.16 0.12 0.31 -0.15 0.11 0.29 -0.15 0.11 0.29 37 38 39 BU AG AU Frequencies -- 3142.8579 3144.1247 3195.5891 Red. masses -- 1.0884 1.0858 1.1148 Frc consts -- 6.3343 6.3244 6.7073 IR Inten -- 21.8068 0.0000 11.1885 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.00 0.05 -0.02 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.01 -0.02 0.00 -0.01 0.04 -0.01 -0.02 3 1 0.60 -0.24 0.00 -0.57 0.23 0.00 0.00 0.00 0.00 4 1 0.02 -0.01 -0.03 -0.04 0.03 0.08 -0.14 0.12 0.30 5 1 -0.19 0.03 -0.01 0.23 -0.03 0.02 -0.34 0.05 -0.03 6 6 0.01 0.00 -0.01 -0.02 0.00 0.01 -0.04 0.01 -0.02 7 1 -0.19 0.03 0.01 0.23 -0.03 -0.02 0.34 -0.05 -0.03 8 1 0.02 -0.01 0.03 -0.04 0.03 -0.08 0.14 -0.12 0.30 9 6 -0.05 0.02 0.00 -0.05 0.02 0.00 0.00 0.00 0.00 10 6 0.01 0.00 -0.01 0.02 0.00 -0.01 -0.04 0.01 -0.02 11 1 0.60 -0.24 0.00 0.57 -0.23 0.00 0.00 0.00 0.00 12 1 0.02 -0.01 0.03 0.04 -0.03 0.08 0.14 -0.12 0.30 13 1 -0.19 0.03 0.01 -0.23 0.03 0.02 0.34 -0.05 -0.03 14 6 0.01 0.00 0.01 0.02 0.00 0.01 0.04 -0.01 -0.02 15 1 -0.19 0.03 -0.01 -0.23 0.03 -0.02 -0.34 0.05 -0.03 16 1 0.02 -0.01 -0.03 0.04 -0.03 -0.08 -0.14 0.12 0.30 40 41 42 AG BG BU Frequencies -- 3198.8906 3199.7559 3201.9478 Red. masses -- 1.1143 1.1139 1.1120 Frc consts -- 6.7183 6.7192 6.7171 IR Inten -- 0.0000 0.0000 62.0914 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 2 6 -0.04 0.01 0.02 -0.04 0.01 0.02 0.04 -0.01 -0.02 3 1 0.15 -0.06 0.00 0.00 0.00 0.00 -0.16 0.06 0.00 4 1 0.14 -0.11 -0.30 0.14 -0.11 -0.29 -0.13 0.11 0.28 5 1 0.34 -0.05 0.03 0.36 -0.05 0.03 -0.35 0.05 -0.03 6 6 -0.04 0.01 -0.02 0.04 -0.01 0.02 0.04 -0.01 0.02 7 1 0.34 -0.05 -0.03 -0.36 0.05 0.03 -0.35 0.05 0.03 8 1 0.14 -0.11 0.30 -0.14 0.11 -0.29 -0.13 0.11 -0.28 9 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 10 6 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 -0.01 0.02 11 1 -0.15 0.06 0.00 0.00 0.00 0.00 -0.16 0.06 0.00 12 1 -0.14 0.11 -0.30 0.14 -0.11 0.29 -0.13 0.11 -0.28 13 1 -0.34 0.05 0.03 0.36 -0.05 -0.03 -0.35 0.05 0.03 14 6 0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 -0.01 -0.02 15 1 -0.34 0.05 -0.03 -0.36 0.05 -0.03 -0.35 0.05 -0.03 16 1 -0.14 0.11 0.30 -0.14 0.11 0.29 -0.13 0.11 0.28 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 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 -- 399.70153 443.28762 733.82432 X 0.01650 0.00000 0.99986 Y 0.99986 0.00000 -0.01650 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21670 0.19539 0.11803 Rotational constants (GHZ): 4.51522 4.07126 2.45936 1 imaginary frequencies ignored. Zero-point vibrational energy 372878.0 (Joules/Mol) 89.11997 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 281.88 377.70 536.37 557.72 632.01 (Kelvin) 703.11 742.48 1123.69 1138.36 1192.72 1271.85 1353.63 1422.74 1424.00 1440.87 1491.33 1515.84 1519.18 1622.09 1622.57 1668.95 1812.08 1829.60 1865.60 1872.59 2070.95 2119.19 2229.91 2231.32 2239.52 2315.37 4499.47 4500.84 4505.54 4506.21 4521.87 4523.69 4597.73 4602.48 4603.73 4606.88 Zero-point correction= 0.142022 (Hartree/Particle) Thermal correction to Energy= 0.147951 Thermal correction to Enthalpy= 0.148895 Thermal correction to Gibbs Free Energy= 0.113783 Sum of electronic and zero-point Energies= -234.414909 Sum of electronic and thermal Energies= -234.408980 Sum of electronic and thermal Enthalpies= -234.408036 Sum of electronic and thermal Free Energies= -234.443148 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.840 23.292 73.899 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 24.989 Vibrational 91.063 17.331 9.780 Vibration 1 0.636 1.846 2.171 Vibration 2 0.670 1.741 1.645 Vibration 3 0.744 1.528 1.068 Vibration 4 0.756 1.497 1.009 Vibration 5 0.799 1.385 0.829 Vibration 6 0.845 1.275 0.687 Vibration 7 0.871 1.214 0.619 Q Log10(Q) Ln(Q) Total Bot 0.460801D-52 -52.336487 -120.509214 Total V=0 0.974609D+13 12.988831 29.907888 Vib (Bot) 0.244283D-64 -64.612107 -148.774875 Vib (Bot) 1 0.101934D+01 0.008319 0.019154 Vib (Bot) 2 0.738973D+00 -0.131372 -0.302494 Vib (Bot) 3 0.487430D+00 -0.312088 -0.718608 Vib (Bot) 4 0.463926D+00 -0.333552 -0.768031 Vib (Bot) 5 0.393767D+00 -0.404761 -0.931996 Vib (Bot) 6 0.339680D+00 -0.468930 -1.079751 Vib (Bot) 7 0.313917D+00 -0.503185 -1.158626 Vib (V=0) 0.516666D+01 0.713210 1.642227 Vib (V=0) 1 0.163536D+01 0.213615 0.491866 Vib (V=0) 2 0.139223D+01 0.143712 0.330909 Vib (V=0) 3 0.119828D+01 0.078557 0.180883 Vib (V=0) 4 0.118208D+01 0.072645 0.167272 Vib (V=0) 5 0.113644D+01 0.055545 0.127898 Vib (V=0) 6 0.110447D+01 0.043153 0.099365 Vib (V=0) 7 0.109038D+01 0.037576 0.086523 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.645391D+05 4.809823 11.075027 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002896 0.000002797 0.000000000 2 6 0.000001350 0.000000021 -0.000000464 3 1 0.000000980 0.000000388 0.000000000 4 1 0.000000770 -0.000000790 0.000000105 5 1 0.000000675 -0.000001220 0.000000138 6 6 0.000001350 0.000000021 0.000000464 7 1 0.000000675 -0.000001220 -0.000000138 8 1 0.000000770 -0.000000790 -0.000000105 9 6 -0.000002896 -0.000002797 0.000000000 10 6 -0.000001350 -0.000000021 -0.000000464 11 1 -0.000000980 -0.000000388 0.000000000 12 1 -0.000000770 0.000000790 0.000000105 13 1 -0.000000675 0.000001220 0.000000138 14 6 -0.000001350 -0.000000021 0.000000464 15 1 -0.000000675 0.000001220 -0.000000138 16 1 -0.000000770 0.000000790 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002896 RMS 0.000001076 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000972 RMS 0.000000352 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 --- -0.04061 0.00463 0.00738 0.00934 0.01137 Eigenvalues --- 0.01541 0.02392 0.02546 0.03878 0.04040 Eigenvalues --- 0.04291 0.04574 0.05224 0.05369 0.05469 Eigenvalues --- 0.05720 0.05797 0.05827 0.06036 0.07168 Eigenvalues --- 0.07334 0.07570 0.08816 0.10551 0.11476 Eigenvalues --- 0.13856 0.15113 0.15279 0.34214 0.34788 Eigenvalues --- 0.34931 0.35041 0.35124 0.35213 0.35259 Eigenvalues --- 0.35514 0.35568 0.35670 0.35867 0.41643 Eigenvalues --- 0.45003 0.47013 Eigenvalue 1 is -4.06D-02 should be greater than 0.000000 Eigenvector: R6 R9 R12 R3 R10 1 0.56571 -0.56571 0.11367 0.11367 -0.11367 R1 D4 D35 D8 D39 1 -0.11367 0.10803 0.10803 0.10803 0.10803 Angle between quadratic step and forces= 34.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000903 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.86D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66002 0.00000 0.00000 0.00000 0.00000 2.66002 R2 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R3 2.66002 0.00000 0.00000 0.00000 0.00000 2.66002 R4 2.05961 0.00000 0.00000 0.00000 0.00000 2.05961 R5 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R6 3.71672 0.00000 0.00000 0.00000 0.00000 3.71672 R7 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R8 2.05961 0.00000 0.00000 0.00000 0.00000 2.05961 R9 3.71672 0.00000 0.00000 0.00000 0.00000 3.71672 R10 2.66002 0.00000 0.00000 0.00000 0.00000 2.66002 R11 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R12 2.66002 0.00000 0.00000 0.00000 0.00000 2.66002 R13 2.05961 0.00000 0.00000 0.00000 0.00000 2.05961 R14 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R15 2.05715 0.00000 0.00000 0.00000 0.00000 2.05715 R16 2.05961 0.00000 0.00000 0.00000 0.00000 2.05961 A1 2.05322 0.00000 0.00000 0.00001 0.00001 2.05322 A2 2.09310 0.00000 0.00000 0.00000 0.00000 2.09311 A3 2.05322 0.00000 0.00000 0.00001 0.00001 2.05322 A4 2.06377 0.00000 0.00000 0.00000 0.00000 2.06376 A5 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 A6 1.80931 0.00000 0.00000 0.00000 0.00000 1.80930 A7 1.96305 0.00000 0.00000 0.00000 0.00000 1.96304 A8 1.78710 0.00000 0.00000 0.00002 0.00002 1.78712 A9 1.70620 0.00000 0.00000 0.00000 0.00000 1.70620 A10 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 A11 2.06377 0.00000 0.00000 0.00000 0.00000 2.06376 A12 1.80931 0.00000 0.00000 0.00000 0.00000 1.80930 A13 1.96305 0.00000 0.00000 0.00000 0.00000 1.96304 A14 1.70620 0.00000 0.00000 0.00000 0.00000 1.70620 A15 1.78710 0.00000 0.00000 0.00002 0.00002 1.78712 A16 2.05322 0.00000 0.00000 0.00001 0.00001 2.05322 A17 2.09310 0.00000 0.00000 0.00000 0.00000 2.09311 A18 2.05322 0.00000 0.00000 0.00001 0.00001 2.05322 A19 1.80931 0.00000 0.00000 0.00000 0.00000 1.80930 A20 1.78710 0.00000 0.00000 0.00002 0.00002 1.78712 A21 1.70620 0.00000 0.00000 0.00000 0.00000 1.70620 A22 2.06377 0.00000 0.00000 0.00000 0.00000 2.06376 A23 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 A24 1.96305 0.00000 0.00000 0.00000 0.00000 1.96304 A25 1.80931 0.00000 0.00000 0.00000 0.00000 1.80930 A26 1.70620 0.00000 0.00000 0.00000 0.00000 1.70620 A27 1.78710 0.00000 0.00000 0.00002 0.00002 1.78712 A28 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 A29 2.06377 0.00000 0.00000 0.00000 0.00000 2.06376 A30 1.96305 0.00000 0.00000 0.00000 0.00000 1.96304 D1 -0.39501 0.00000 0.00000 0.00001 0.00001 -0.39500 D2 -2.85492 0.00000 0.00000 0.00002 0.00002 -2.85489 D3 1.56704 0.00000 0.00000 0.00003 0.00003 1.56707 D4 -3.09885 0.00000 0.00000 -0.00002 -0.00002 -3.09887 D5 0.72443 0.00000 0.00000 -0.00001 -0.00001 0.72442 D6 -1.13680 0.00000 0.00000 -0.00001 -0.00001 -1.13681 D7 -0.72443 0.00000 0.00000 0.00001 0.00001 -0.72442 D8 3.09885 0.00000 0.00000 0.00002 0.00002 3.09887 D9 1.13680 0.00000 0.00000 0.00001 0.00001 1.13681 D10 2.85492 0.00000 0.00000 -0.00002 -0.00002 2.85489 D11 0.39501 0.00000 0.00000 -0.00001 -0.00001 0.39500 D12 -1.56704 0.00000 0.00000 -0.00003 -0.00003 -1.56707 D13 0.94284 0.00000 0.00000 0.00000 0.00000 0.94284 D14 3.09850 0.00000 0.00000 0.00000 0.00000 3.09850 D15 -1.17499 0.00000 0.00000 0.00000 0.00000 -1.17499 D16 3.09850 0.00000 0.00000 0.00000 0.00000 3.09850 D17 -1.02903 0.00000 0.00000 0.00001 0.00001 -1.02903 D18 0.98066 0.00000 0.00000 0.00001 0.00001 0.98067 D19 -1.17499 0.00000 0.00000 0.00000 0.00000 -1.17499 D20 0.98066 0.00000 0.00000 0.00001 0.00001 0.98067 D21 2.99036 0.00000 0.00000 0.00001 0.00001 2.99036 D22 -0.94284 0.00000 0.00000 0.00000 0.00000 -0.94284 D23 1.17499 0.00000 0.00000 0.00000 0.00000 1.17499 D24 -3.09850 0.00000 0.00000 0.00000 0.00000 -3.09850 D25 1.17499 0.00000 0.00000 0.00000 0.00000 1.17499 D26 -2.99036 0.00000 0.00000 -0.00001 -0.00001 -2.99036 D27 -0.98066 0.00000 0.00000 -0.00001 -0.00001 -0.98067 D28 -3.09850 0.00000 0.00000 0.00000 0.00000 -3.09850 D29 -0.98066 0.00000 0.00000 -0.00001 -0.00001 -0.98067 D30 1.02903 0.00000 0.00000 -0.00001 -0.00001 1.02903 D31 1.56704 0.00000 0.00000 0.00003 0.00003 1.56707 D32 -0.39501 0.00000 0.00000 0.00001 0.00001 -0.39500 D33 -2.85492 0.00000 0.00000 0.00002 0.00002 -2.85489 D34 -1.13680 0.00000 0.00000 -0.00001 -0.00001 -1.13681 D35 -3.09885 0.00000 0.00000 -0.00002 -0.00002 -3.09887 D36 0.72443 0.00000 0.00000 -0.00001 -0.00001 0.72442 D37 1.13680 0.00000 0.00000 0.00001 0.00001 1.13681 D38 -0.72443 0.00000 0.00000 0.00001 0.00001 -0.72442 D39 3.09885 0.00000 0.00000 0.00002 0.00002 3.09887 D40 -1.56704 0.00000 0.00000 -0.00003 -0.00003 -1.56707 D41 2.85492 0.00000 0.00000 -0.00002 -0.00002 2.85489 D42 0.39501 0.00000 0.00000 -0.00001 -0.00001 0.39500 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000031 0.000060 YES RMS Displacement 0.000009 0.000040 YES Predicted change in Energy=-1.492370D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4076 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0899 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0886 -DE/DX = 0.0 ! ! R6 R(2,10) 1.9668 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0899 -DE/DX = 0.0 ! ! R9 R(6,14) 1.9668 -DE/DX = 0.0 ! ! R10 R(9,10) 1.4076 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0905 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4076 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0899 -DE/DX = 0.0 ! ! R14 R(10,13) 1.0886 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6406 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.926 -DE/DX = 0.0 ! ! A3 A(3,1,6) 117.6406 -DE/DX = 0.0 ! ! A4 A(1,2,4) 118.2451 -DE/DX = 0.0 ! ! A5 A(1,2,5) 117.9641 -DE/DX = 0.0 ! ! A6 A(1,2,10) 103.6656 -DE/DX = 0.0 ! ! A7 A(4,2,5) 112.4743 -DE/DX = 0.0 ! ! A8 A(4,2,10) 102.3935 -DE/DX = 0.0 ! ! A9 A(5,2,10) 97.758 -DE/DX = 0.0 ! ! A10 A(1,6,7) 117.9641 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.2451 -DE/DX = 0.0 ! ! A12 A(1,6,14) 103.6656 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4743 -DE/DX = 0.0 ! ! A14 A(7,6,14) 97.758 -DE/DX = 0.0 ! ! A15 A(8,6,14) 102.3935 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.6406 -DE/DX = 0.0 ! ! A17 A(10,9,14) 119.926 -DE/DX = 0.0 ! ! A18 A(11,9,14) 117.6406 -DE/DX = 0.0 ! ! A19 A(2,10,9) 103.6656 -DE/DX = 0.0 ! ! A20 A(2,10,12) 102.3935 -DE/DX = 0.0 ! ! A21 A(2,10,13) 97.758 -DE/DX = 0.0 ! ! A22 A(9,10,12) 118.2451 -DE/DX = 0.0 ! ! A23 A(9,10,13) 117.9641 -DE/DX = 0.0 ! ! A24 A(12,10,13) 112.4743 -DE/DX = 0.0 ! ! A25 A(6,14,9) 103.6656 -DE/DX = 0.0 ! ! A26 A(6,14,15) 97.758 -DE/DX = 0.0 ! ! A27 A(6,14,16) 102.3935 -DE/DX = 0.0 ! ! A28 A(9,14,15) 117.9641 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.2451 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4743 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -22.6326 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -163.5746 -DE/DX = 0.0 ! ! D3 D(3,1,2,10) 89.7846 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) -177.551 -DE/DX = 0.0 ! ! D5 D(6,1,2,5) 41.5069 -DE/DX = 0.0 ! ! D6 D(6,1,2,10) -65.1338 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -41.5069 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 177.551 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 65.1338 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 163.5746 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 22.6326 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) -89.7846 -DE/DX = 0.0 ! ! D13 D(1,2,10,9) 54.021 -DE/DX = 0.0 ! ! D14 D(1,2,10,12) 177.5309 -DE/DX = 0.0 ! ! D15 D(1,2,10,13) -67.3221 -DE/DX = 0.0 ! ! D16 D(4,2,10,9) 177.5309 -DE/DX = 0.0 ! ! D17 D(4,2,10,12) -58.9592 -DE/DX = 0.0 ! ! D18 D(4,2,10,13) 56.1878 -DE/DX = 0.0 ! ! D19 D(5,2,10,9) -67.3221 -DE/DX = 0.0 ! ! D20 D(5,2,10,12) 56.1878 -DE/DX = 0.0 ! ! D21 D(5,2,10,13) 171.3349 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) -54.021 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) 67.3221 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) -177.5309 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) 67.3221 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -171.3349 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) -56.1878 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) -177.5309 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) -56.1878 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 58.9592 -DE/DX = 0.0 ! ! D31 D(11,9,10,2) 89.7846 -DE/DX = 0.0 ! ! D32 D(11,9,10,12) -22.6326 -DE/DX = 0.0 ! ! D33 D(11,9,10,13) -163.5746 -DE/DX = 0.0 ! ! D34 D(14,9,10,2) -65.1338 -DE/DX = 0.0 ! ! D35 D(14,9,10,12) -177.551 -DE/DX = 0.0 ! ! D36 D(14,9,10,13) 41.5069 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) 65.1338 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -41.5069 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 177.551 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) -89.7846 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 163.5746 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 22.6326 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-131|Freq|RB3LYP|6-31G(d)|C6H10|PTF11|12-Feb -2014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,0.2714559749,-1.4296593054,0.00000 00011|C,-0.2465218839,-0.9520018103,1.2185797967|H,1.292088954,-1.8137 769756,0.0000000014|H,0.2019675669,-1.3097733303,2.1452620917|H,-1.324 5692962,-0.8246365228,1.3000657437|C,-0.2465218839,-0.9520018122,-1.21 85797953|H,-1.3245692962,-0.8246365248,-1.3000657424|H,0.2019675669,-1 .3097733336,-2.1452620897|C,-0.2714559749,1.4296593054,-0.0000000011|C ,0.2465218839,0.9520018122,1.2185797953|H,-1.292088954,1.8137769756,-0 .0000000014|H,-0.2019675669,1.3097733336,2.1452620897|H,1.3245692962,0 .8246365248,1.3000657424|C,0.2465218839,0.9520018103,-1.2185797967|H,1 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AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 0 hours 2 minutes 21.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 12 11:12:50 2014.