Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2700. 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 24-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\TS 631G OPT guess1_ ALIX.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=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=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=3/3(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=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-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 -0.70185 0.66257 0.10284 C -1.51338 -0.40355 0.10284 H -1.15977 1.65133 0.10286 H -1.13781 -1.42384 0.10283 H -2.59306 -0.28809 0.10285 C 0.76959 0.66257 0.10284 C 1.58112 -0.40355 0.10285 H 1.22751 1.65133 0.10282 H 2.66081 -0.28809 0.10284 H 1.20556 -1.42384 0.10286 C -0.57664 -1.62079 -1.47223 C 0.74522 -1.72443 -1.46947 H -1.09676 -0.66434 -1.61672 H -1.24009 -2.48442 -1.33024 H 1.26533 -2.68088 -1.325 H 1.40866 -0.86079 -1.61146 Add virtual bond connecting atoms C11 and H4 Dist= 3.18D+00. Add virtual bond connecting atoms C12 and H10 Dist= 3.15D+00. Add virtual bond connecting atoms H13 and C2 Dist= 3.38D+00. Add virtual bond connecting atoms H14 and H4 Dist= 3.37D+00. Add virtual bond connecting atoms H16 and C7 Dist= 3.37D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3398 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0897 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4714 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0872 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0858 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.7884 calculate D2E/DX2 analytically ! ! R7 R(4,11) 1.6836 calculate D2E/DX2 analytically ! ! R8 R(4,14) 1.7858 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.3398 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.0897 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0858 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.0872 calculate D2E/DX2 analytically ! ! R13 R(7,16) 1.7826 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.6657 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3259 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0983 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0983 calculate D2E/DX2 analytically ! ! R18 R(12,15) 1.0983 calculate D2E/DX2 analytically ! ! R19 R(12,16) 1.0983 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8715 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 127.2785 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 114.85 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 122.5129 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 121.1749 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 88.5639 calculate D2E/DX2 analytically ! ! A7 A(4,2,5) 116.3123 calculate D2E/DX2 analytically ! ! A8 A(4,2,13) 77.4477 calculate D2E/DX2 analytically ! ! A9 A(5,2,13) 104.3087 calculate D2E/DX2 analytically ! ! A10 A(2,4,11) 102.999 calculate D2E/DX2 analytically ! ! A11 A(2,4,14) 122.5187 calculate D2E/DX2 analytically ! ! A12 A(1,6,7) 127.2785 calculate D2E/DX2 analytically ! ! A13 A(1,6,8) 114.85 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 117.8715 calculate D2E/DX2 analytically ! ! A15 A(6,7,9) 121.1749 calculate D2E/DX2 analytically ! ! A16 A(6,7,10) 122.5129 calculate D2E/DX2 analytically ! ! A17 A(6,7,16) 98.3662 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 116.3123 calculate D2E/DX2 analytically ! ! A19 A(9,7,16) 97.092 calculate D2E/DX2 analytically ! ! A20 A(10,7,16) 74.0903 calculate D2E/DX2 analytically ! ! A21 A(7,10,12) 105.3554 calculate D2E/DX2 analytically ! ! A22 A(4,11,12) 109.8461 calculate D2E/DX2 analytically ! ! A23 A(4,11,13) 82.1458 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 122.7159 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 122.718 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 114.5661 calculate D2E/DX2 analytically ! ! A27 A(10,12,11) 105.2706 calculate D2E/DX2 analytically ! ! A28 A(10,12,15) 84.3821 calculate D2E/DX2 analytically ! ! A29 A(10,12,16) 79.2329 calculate D2E/DX2 analytically ! ! A30 A(11,12,15) 122.7159 calculate D2E/DX2 analytically ! ! A31 A(11,12,16) 122.718 calculate D2E/DX2 analytically ! ! A32 A(15,12,16) 114.5661 calculate D2E/DX2 analytically ! ! A33 A(2,13,11) 96.3628 calculate D2E/DX2 analytically ! ! A34 A(7,16,12) 97.8059 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 179.9999 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) -0.0001 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,13) 105.8894 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) -0.0001 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,5) 180.0 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,13) -74.1106 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -0.0012 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 179.9988 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,7) 179.9989 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,8) -0.0012 calculate D2E/DX2 analytically ! ! D11 D(1,2,4,11) -73.7664 calculate D2E/DX2 analytically ! ! D12 D(1,2,4,14) -107.8811 calculate D2E/DX2 analytically ! ! D13 D(5,2,4,11) 106.2336 calculate D2E/DX2 analytically ! ! D14 D(5,2,4,14) 72.1188 calculate D2E/DX2 analytically ! ! D15 D(13,2,4,11) 6.3084 calculate D2E/DX2 analytically ! ! D16 D(13,2,4,14) -27.8064 calculate D2E/DX2 analytically ! ! D17 D(1,2,13,11) 114.3021 calculate D2E/DX2 analytically ! ! D18 D(4,2,13,11) -9.5055 calculate D2E/DX2 analytically ! ! D19 D(5,2,13,11) -123.8276 calculate D2E/DX2 analytically ! ! D20 D(2,4,11,12) 111.8679 calculate D2E/DX2 analytically ! ! D21 D(2,4,11,13) -10.1546 calculate D2E/DX2 analytically ! ! D22 D(1,6,7,9) 179.9999 calculate D2E/DX2 analytically ! ! D23 D(1,6,7,10) -0.0002 calculate D2E/DX2 analytically ! ! D24 D(1,6,7,16) 76.4182 calculate D2E/DX2 analytically ! ! D25 D(8,6,7,9) 0.0 calculate D2E/DX2 analytically ! ! D26 D(8,6,7,10) 179.9999 calculate D2E/DX2 analytically ! ! D27 D(8,6,7,16) -103.5817 calculate D2E/DX2 analytically ! ! D28 D(6,7,10,12) 78.2111 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) -101.789 calculate D2E/DX2 analytically ! ! D30 D(16,7,10,12) -11.659 calculate D2E/DX2 analytically ! ! D31 D(6,7,16,12) -104.1764 calculate D2E/DX2 analytically ! ! D32 D(9,7,16,12) 132.7613 calculate D2E/DX2 analytically ! ! D33 D(10,7,16,12) 17.3566 calculate D2E/DX2 analytically ! ! D34 D(7,10,12,11) -102.4963 calculate D2E/DX2 analytically ! ! D35 D(7,10,12,15) 135.0849 calculate D2E/DX2 analytically ! ! D36 D(7,10,12,16) 18.7293 calculate D2E/DX2 analytically ! ! D37 D(4,11,12,10) -6.5315 calculate D2E/DX2 analytically ! ! D38 D(4,11,12,15) 86.6083 calculate D2E/DX2 analytically ! ! D39 D(4,11,12,16) -93.3913 calculate D2E/DX2 analytically ! ! D40 D(13,11,12,10) 86.8614 calculate D2E/DX2 analytically ! ! D41 D(13,11,12,15) -179.9988 calculate D2E/DX2 analytically ! ! D42 D(13,11,12,16) 0.0016 calculate D2E/DX2 analytically ! ! D43 D(14,11,12,10) -93.1399 calculate D2E/DX2 analytically ! ! D44 D(14,11,12,15) -0.0002 calculate D2E/DX2 analytically ! ! D45 D(14,11,12,16) -179.9998 calculate D2E/DX2 analytically ! ! D46 D(4,11,13,2) 6.0318 calculate D2E/DX2 analytically ! ! D47 D(12,11,13,2) -102.5534 calculate D2E/DX2 analytically ! ! D48 D(14,11,13,2) 77.4478 calculate D2E/DX2 analytically ! ! D49 D(10,12,16,7) -10.9886 calculate D2E/DX2 analytically ! ! D50 D(11,12,16,7) 90.343 calculate D2E/DX2 analytically ! ! D51 D(15,12,16,7) -89.6566 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701848 0.662571 0.102845 2 6 0 -1.513380 -0.403545 0.102839 3 1 0 -1.159768 1.651335 0.102856 4 1 0 -1.137813 -1.423835 0.102826 5 1 0 -2.593063 -0.288090 0.102846 6 6 0 0.769590 0.662571 0.102838 7 6 0 1.581122 -0.403545 0.102846 8 1 0 1.227510 1.651335 0.102824 9 1 0 2.660805 -0.288090 0.102838 10 1 0 1.205555 -1.423835 0.102862 11 6 0 -0.576640 -1.620788 -1.472229 12 6 0 0.745217 -1.724426 -1.469471 13 1 0 -1.096757 -0.664341 -1.616716 14 1 0 -1.240087 -2.484418 -1.330236 15 1 0 1.265334 -2.680876 -1.325003 16 1 0 1.408664 -0.860795 -1.611460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339846 0.000000 3 H 1.089654 2.085084 0.000000 4 H 2.131468 1.087218 3.075248 0.000000 5 H 2.116707 1.085838 2.411577 1.845987 0.000000 6 C 1.471438 2.519634 2.167966 2.826885 3.494452 7 C 2.519634 3.094502 3.425640 2.904066 4.175781 8 H 2.167966 3.425640 2.387278 3.879616 4.284641 9 H 3.494452 4.175781 4.284641 3.964772 5.253868 10 H 2.826885 2.904066 3.879616 2.343368 3.964772 11 C 2.776736 2.200000 3.678004 1.683598 2.884945 12 C 3.203737 3.052564 4.182934 2.471492 3.959716 13 H 2.207609 1.788424 2.885005 1.880251 2.310279 14 H 3.499566 2.541343 4.377746 1.785767 2.950953 15 H 4.133665 3.866034 5.166038 3.064957 4.759349 16 H 3.116688 3.418514 3.980768 3.120951 4.390974 6 7 8 9 10 6 C 0.000000 7 C 1.339846 0.000000 8 H 1.089654 2.085084 0.000000 9 H 2.116707 1.085838 2.411577 0.000000 10 H 2.131468 1.087218 3.075248 1.845987 0.000000 11 C 3.083326 2.935724 4.054939 3.839006 2.386613 12 C 2.858409 2.217125 3.755061 2.864384 1.665682 13 H 2.863706 3.193109 3.704240 4.149423 2.972276 14 H 3.999505 3.787212 5.024654 4.700480 3.026511 15 H 3.669213 2.706420 4.561597 3.116326 1.903292 16 H 2.380730 1.782600 3.046700 2.198787 1.815811 11 12 13 14 15 11 C 0.000000 12 C 1.325916 0.000000 13 H 1.098267 2.130336 0.000000 14 H 1.098263 2.130353 1.848052 0.000000 15 H 2.130336 1.098267 3.119453 2.513117 0.000000 16 H 2.130353 1.098263 2.513117 3.119474 1.848052 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.461651 -0.305133 -0.168785 2 6 0 -0.865790 -1.359258 0.404763 3 1 0 -2.398832 -0.475357 -0.697994 4 1 0 0.070475 -1.275539 0.951062 5 1 0 -1.301210 -2.352191 0.345281 6 6 0 -0.994232 1.090086 -0.172099 7 6 0 0.117203 1.574957 0.397812 8 1 0 -1.640476 1.788261 -0.703388 9 1 0 0.367732 2.629538 0.333463 10 1 0 0.814848 0.946454 0.945824 11 6 0 1.206401 -1.067164 -0.273991 12 6 0 1.707884 0.159030 -0.219057 13 1 0 0.348729 -1.329867 -0.907692 14 1 0 1.615051 -1.902370 0.310490 15 1 0 2.565567 0.421728 0.414629 16 1 0 1.299231 0.994236 -0.803535 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3220977 3.8221745 2.2189840 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8075605272 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.48D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.446065198 A.U. after 14 cycles NFock= 14 Conv=0.82D-08 -V/T= 2.0071 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.34D-01 1.54D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.26D-02 5.10D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.75D-04 2.75D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.88D-07 1.13D-04. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.25D-10 1.77D-06. 28 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.52D-13 5.14D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 253 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18100 -10.18026 -10.17884 -10.17837 -10.17417 Alpha occ. eigenvalues -- -10.17183 -0.81929 -0.75363 -0.74326 -0.61766 Alpha occ. eigenvalues -- -0.60437 -0.50692 -0.49309 -0.47058 -0.45352 Alpha occ. eigenvalues -- -0.42209 -0.41123 -0.37244 -0.35636 -0.35276 Alpha occ. eigenvalues -- -0.30508 -0.21444 -0.20521 Alpha virt. eigenvalues -- -0.01931 0.03429 0.10056 0.11258 0.11544 Alpha virt. eigenvalues -- 0.14397 0.14737 0.15619 0.15818 0.19906 Alpha virt. eigenvalues -- 0.21542 0.23407 0.25337 0.30030 0.31905 Alpha virt. eigenvalues -- 0.36401 0.43348 0.46724 0.51355 0.52973 Alpha virt. eigenvalues -- 0.55556 0.57961 0.58419 0.61844 0.62551 Alpha virt. eigenvalues -- 0.64977 0.65944 0.71421 0.72214 0.78217 Alpha virt. eigenvalues -- 0.78845 0.82222 0.85210 0.85499 0.85898 Alpha virt. eigenvalues -- 0.87085 0.88303 0.89451 0.90690 0.93027 Alpha virt. eigenvalues -- 0.94938 0.99126 1.00031 1.05352 1.09691 Alpha virt. eigenvalues -- 1.12447 1.16017 1.25042 1.29923 1.32189 Alpha virt. eigenvalues -- 1.35679 1.49054 1.51267 1.53975 1.59548 Alpha virt. eigenvalues -- 1.64344 1.77490 1.78884 1.87659 1.87695 Alpha virt. eigenvalues -- 1.96094 1.99994 2.00656 2.02553 2.09220 Alpha virt. eigenvalues -- 2.12763 2.13517 2.20908 2.22693 2.28990 Alpha virt. eigenvalues -- 2.29756 2.31555 2.43689 2.55497 2.56867 Alpha virt. eigenvalues -- 2.58034 2.63311 2.73860 2.74156 2.88428 Alpha virt. eigenvalues -- 3.10250 4.12259 4.18341 4.24408 4.27390 Alpha virt. eigenvalues -- 4.41302 4.52497 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.807524 0.620495 0.367149 -0.030024 -0.025214 0.484176 2 C 0.620495 5.287449 -0.060227 0.370146 0.354205 -0.044463 3 H 0.367149 -0.060227 0.615046 0.005870 -0.008634 -0.039740 4 H -0.030024 0.370146 0.005870 0.557265 -0.040521 -0.011442 5 H -0.025214 0.354205 -0.008634 -0.040521 0.561986 0.004465 6 C 0.484176 -0.044463 -0.039740 -0.011442 0.004465 4.794676 7 C -0.039879 -0.017658 0.006526 0.008494 -0.000069 0.614470 8 H -0.040094 0.006636 -0.007062 0.000034 -0.000182 0.367990 9 H 0.004528 -0.000076 -0.000179 -0.000157 0.000005 -0.025182 10 H -0.011844 0.009482 0.000041 0.002921 -0.000173 -0.028484 11 C -0.034646 -0.096140 0.000122 -0.011768 0.001655 -0.008196 12 C -0.004342 -0.027288 -0.000021 -0.013182 0.001396 -0.032275 13 H -0.019598 -0.011384 -0.000201 -0.036341 0.002935 0.004518 14 H 0.002905 -0.009732 -0.000089 -0.002915 0.000116 0.000090 15 H -0.000181 0.000179 0.000003 -0.000932 -0.000006 0.002347 16 H 0.002907 0.000290 -0.000042 0.000801 -0.000045 -0.012626 7 8 9 10 11 12 1 C -0.039879 -0.040094 0.004528 -0.011844 -0.034646 -0.004342 2 C -0.017658 0.006636 -0.000076 0.009482 -0.096140 -0.027288 3 H 0.006526 -0.007062 -0.000179 0.000041 0.000122 -0.000021 4 H 0.008494 0.000034 -0.000157 0.002921 -0.011768 -0.013182 5 H -0.000069 -0.000182 0.000005 -0.000173 0.001655 0.001396 6 C 0.614470 0.367990 -0.025182 -0.028484 -0.008196 -0.032275 7 C 5.284988 -0.060583 0.353347 0.373522 -0.030251 -0.082747 8 H -0.060583 0.616209 -0.008831 0.005881 -0.000304 -0.000112 9 H 0.353347 -0.008831 0.562658 -0.040520 0.001951 0.000168 10 H 0.373522 0.005881 -0.040520 0.555519 -0.019337 -0.018144 11 C -0.030251 -0.000304 0.001951 -0.019337 5.225806 0.643371 12 C -0.082747 -0.000112 0.000168 -0.018144 0.643371 5.221002 13 H 0.000053 0.000040 -0.000077 0.001600 0.391334 -0.031573 14 H 0.000488 0.000000 -0.000014 -0.001269 0.369874 -0.038794 15 H -0.005891 -0.000042 -0.000046 0.003154 -0.040201 0.363753 16 H -0.006847 -0.000629 0.003274 -0.044265 -0.031341 0.390065 13 14 15 16 1 C -0.019598 0.002905 -0.000181 0.002907 2 C -0.011384 -0.009732 0.000179 0.000290 3 H -0.000201 -0.000089 0.000003 -0.000042 4 H -0.036341 -0.002915 -0.000932 0.000801 5 H 0.002935 0.000116 -0.000006 -0.000045 6 C 0.004518 0.000090 0.002347 -0.012626 7 C 0.000053 0.000488 -0.005891 -0.006847 8 H 0.000040 0.000000 -0.000042 -0.000629 9 H -0.000077 -0.000014 -0.000046 0.003274 10 H 0.001600 -0.001269 0.003154 -0.044265 11 C 0.391334 0.369874 -0.040201 -0.031341 12 C -0.031573 -0.038794 0.363753 0.390065 13 H 0.531595 -0.038075 0.004711 -0.007776 14 H -0.038075 0.568807 -0.007557 0.004504 15 H 0.004711 -0.007557 0.571927 -0.039243 16 H -0.007776 0.004504 -0.039243 0.535020 Mulliken charges: 1 1 C -0.083861 2 C -0.381913 3 H 0.121437 4 H 0.201750 5 H 0.148080 6 C -0.070325 7 C -0.397963 8 H 0.121050 9 H 0.149151 10 H 0.211917 11 C -0.361926 12 C -0.371276 13 H 0.208240 14 H 0.151662 15 H 0.148024 16 H 0.205953 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037575 2 C -0.032082 6 C 0.050726 7 C -0.036895 11 C -0.002024 12 C -0.017299 APT charges: 1 1 C -0.601912 2 C -0.706189 3 H 0.508784 4 H 0.269995 5 H 0.571968 6 C -0.592187 7 C -0.713571 8 H 0.507305 9 H 0.565637 10 H 0.275173 11 C -0.808449 12 C -0.799378 13 H 0.260734 14 H 0.479718 15 H 0.507988 16 H 0.274383 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.093128 2 C 0.135775 6 C -0.084881 7 C 0.127239 11 C -0.067997 12 C -0.017008 Electronic spatial extent (au): = 602.7105 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1722 Y= -0.0556 Z= 0.1199 Tot= 0.2171 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.2035 YY= -34.9840 ZZ= -40.6655 XY= 1.5936 XZ= 4.2040 YZ= -1.4171 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9192 YY= 3.3004 ZZ= -2.3812 XY= 1.5936 XZ= 4.2040 YZ= -1.4171 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.7151 YYY= -0.1148 ZZZ= -0.2729 XYY= -0.1710 XXY= 1.5808 XXZ= 1.4880 XZZ= 0.1958 YZZ= -0.1077 YYZ= 0.1077 XYZ= -0.6695 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -394.5643 YYYY= -332.2807 ZZZZ= -81.3837 XXXY= 6.1350 XXXZ= 21.2888 YYYX= 6.4787 YYYZ= -5.9100 ZZZX= 5.9530 ZZZY= -1.8606 XXYY= -121.5554 XXZZ= -83.2278 YYZZ= -76.3426 XXYZ= -3.3061 YYXZ= 5.5991 ZZXY= 0.7329 N-N= 2.288075605272D+02 E-N=-9.998299248624D+02 KE= 2.327825271458D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 119.407 11.768 142.020 15.496 -5.324 60.463 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018707928 0.020037680 0.018498111 2 6 -0.011161281 0.008098114 0.044330146 3 1 0.000255561 -0.000005944 -0.001371041 4 1 -0.008991175 0.010447384 0.033223772 5 1 -0.002079443 -0.000418780 -0.004729186 6 6 -0.020338979 0.018242323 0.011352611 7 6 0.010527112 0.006806164 0.041761933 8 1 -0.000261630 -0.000120492 -0.002135036 9 1 0.002167983 -0.000171646 -0.003865858 10 1 0.008986003 0.010289060 0.036054181 11 6 -0.025227917 -0.013466301 -0.057799846 12 6 0.024596619 -0.019345391 -0.048843977 13 1 0.012196708 -0.024893141 -0.030314402 14 1 0.006882187 0.001153279 -0.006209281 15 1 -0.004515400 0.003073878 0.000046785 16 1 -0.011744275 -0.019726186 -0.029998911 ------------------------------------------------------------------- Cartesian Forces: Max 0.057799846 RMS 0.020214491 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.048405939 RMS 0.010301603 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00340 0.00670 0.01072 0.01168 0.01188 Eigenvalues --- 0.01290 0.01528 0.01562 0.01800 0.01974 Eigenvalues --- 0.02066 0.02266 0.02276 0.02918 0.03113 Eigenvalues --- 0.04056 0.04264 0.04847 0.05419 0.06328 Eigenvalues --- 0.07281 0.07785 0.08503 0.09769 0.10624 Eigenvalues --- 0.13015 0.13205 0.16397 0.25402 0.26038 Eigenvalues --- 0.27635 0.29240 0.31975 0.33004 0.33556 Eigenvalues --- 0.35256 0.35291 0.36332 0.36342 0.56509 Eigenvalues --- 0.57679 0.63171 Eigenvectors required to have negative eigenvalues: A9 D11 D3 D13 D9 1 -0.30948 -0.27220 -0.25505 -0.24525 0.23684 D40 A10 D12 A8 A11 1 0.21044 -0.19394 -0.18401 0.17475 -0.16948 RFO step: Lambda0=4.940308382D-03 Lambda=-7.00352408D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.252 Iteration 1 RMS(Cart)= 0.04623309 RMS(Int)= 0.00213126 Iteration 2 RMS(Cart)= 0.00204043 RMS(Int)= 0.00092577 Iteration 3 RMS(Cart)= 0.00000354 RMS(Int)= 0.00092576 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53194 0.02017 0.00000 0.01028 0.01007 2.54201 R2 2.05915 -0.00011 0.00000 -0.00061 -0.00061 2.05854 R3 2.78061 -0.01188 0.00000 -0.01925 -0.01901 2.76161 R4 2.05454 0.00808 0.00000 -0.00448 -0.00430 2.05024 R5 2.05194 0.00202 0.00000 0.00011 0.00011 2.05205 R6 3.37963 0.04694 0.00000 0.02112 0.02114 3.40077 R7 3.18154 0.03110 0.00000 0.09162 0.09262 3.27416 R8 3.37461 0.01783 0.00000 0.09272 0.09297 3.46759 R9 2.53194 0.01977 0.00000 0.00729 0.00777 2.53971 R10 2.05915 -0.00022 0.00000 0.00002 0.00002 2.05917 R11 2.05194 0.00214 0.00000 0.00056 0.00056 2.05249 R12 2.05454 0.00404 0.00000 -0.00122 -0.00132 2.05322 R13 3.36863 0.04841 0.00000 0.12821 0.12798 3.49660 R14 3.14768 0.04237 0.00000 0.05820 0.05791 3.20559 R15 2.50562 0.02131 0.00000 0.01234 0.01211 2.51773 R16 2.07542 -0.00939 0.00000 -0.00777 -0.00861 2.06682 R17 2.07542 -0.01174 0.00000 -0.00672 -0.00784 2.06758 R18 2.07542 -0.00481 0.00000 -0.00451 -0.00451 2.07091 R19 2.07542 -0.00498 0.00000 -0.01179 -0.01148 2.06394 A1 2.05725 0.00094 0.00000 0.00256 0.00259 2.05984 A2 2.22143 -0.00140 0.00000 -0.01440 -0.01591 2.20552 A3 2.00451 0.00045 0.00000 0.01183 0.01191 2.01642 A4 2.13825 0.00515 0.00000 0.00089 -0.00350 2.13475 A5 2.11490 -0.00313 0.00000 0.00548 0.00743 2.12233 A6 1.54573 0.01383 0.00000 0.07900 0.07990 1.62563 A7 2.03003 -0.00201 0.00000 -0.00637 -0.00397 2.02606 A8 1.35172 -0.01178 0.00000 0.06498 0.06606 1.41778 A9 1.82053 -0.00203 0.00000 -0.14513 -0.14586 1.67467 A10 1.79767 0.00735 0.00000 -0.07512 -0.07556 1.72211 A11 2.13835 0.00364 0.00000 -0.06886 -0.06891 2.06944 A12 2.22143 -0.00119 0.00000 -0.01130 -0.01184 2.20959 A13 2.00451 0.00041 0.00000 0.00778 0.00765 2.01216 A14 2.05725 0.00078 0.00000 0.00352 0.00343 2.06068 A15 2.11490 -0.00221 0.00000 0.00129 0.00133 2.11623 A16 2.13825 0.00405 0.00000 0.00313 0.00318 2.14144 A17 1.71681 0.00993 0.00000 -0.01397 -0.01398 1.70283 A18 2.03003 -0.00183 0.00000 -0.00442 -0.00451 2.02552 A19 1.69458 -0.00097 0.00000 0.00900 0.00925 1.70382 A20 1.29312 -0.00768 0.00000 0.00644 0.00615 1.29927 A21 1.83880 0.00576 0.00000 0.00009 -0.00036 1.83844 A22 1.91718 -0.00556 0.00000 -0.03886 -0.03858 1.87860 A23 1.43372 -0.00095 0.00000 0.03725 0.03727 1.47098 A24 2.14180 -0.00142 0.00000 0.00411 0.00401 2.14580 A25 2.14183 0.00267 0.00000 -0.00702 -0.00764 2.13420 A26 1.99956 -0.00126 0.00000 0.00291 0.00359 2.00315 A27 1.83732 -0.00378 0.00000 -0.00946 -0.01043 1.82689 A28 1.47275 0.00298 0.00000 -0.01842 -0.01832 1.45443 A29 1.38287 -0.00316 0.00000 0.04021 0.04042 1.42330 A30 2.14180 0.00077 0.00000 -0.01363 -0.01355 2.12824 A31 2.14183 -0.00311 0.00000 0.01388 0.01322 2.15505 A32 1.99956 0.00234 0.00000 -0.00025 0.00027 1.99983 A33 1.68185 0.00517 0.00000 -0.03074 -0.03198 1.64987 A34 1.70704 0.00576 0.00000 -0.03266 -0.03305 1.67399 D1 3.14159 -0.00282 0.00000 0.01691 0.01661 -3.12499 D2 0.00000 -0.00259 0.00000 0.00697 0.00671 0.00671 D3 1.84812 0.00316 0.00000 -0.11405 -0.11429 1.73383 D4 0.00000 0.00112 0.00000 0.07665 0.07637 0.07637 D5 3.14159 0.00135 0.00000 0.06671 0.06648 -3.07511 D6 -1.29347 0.00710 0.00000 -0.05430 -0.05452 -1.34800 D7 -0.00002 -0.00250 0.00000 0.05179 0.05118 0.05116 D8 3.14157 -0.00493 0.00000 0.00906 0.00833 -3.13328 D9 3.14157 0.00134 0.00000 0.10999 0.10965 -3.03197 D10 -0.00002 -0.00109 0.00000 0.06726 0.06680 0.06678 D11 -1.28747 -0.00748 0.00000 -0.13383 -0.13238 -1.41985 D12 -1.88288 -0.00050 0.00000 -0.08335 -0.08446 -1.96734 D13 1.85413 -0.00770 0.00000 -0.12434 -0.12300 1.73112 D14 1.25871 -0.00072 0.00000 -0.07386 -0.07508 1.18363 D15 0.11010 -0.00025 0.00000 0.00785 0.00891 0.11901 D16 -0.48531 0.00674 0.00000 0.05833 0.05683 -0.42848 D17 1.99495 0.00169 0.00000 -0.05289 -0.04939 1.94556 D18 -0.16590 -0.00183 0.00000 -0.01967 -0.02172 -0.18762 D19 -2.16120 0.00211 0.00000 -0.04343 -0.04308 -2.20428 D20 1.95246 -0.00463 0.00000 -0.00161 -0.00452 1.94794 D21 -0.17723 -0.00245 0.00000 -0.01618 -0.01805 -0.19529 D22 3.14159 -0.00099 0.00000 -0.04787 -0.04825 3.09334 D23 0.00000 -0.00275 0.00000 -0.04888 -0.04913 -0.04913 D24 1.33375 -0.00571 0.00000 -0.04992 -0.05059 1.28316 D25 0.00000 0.00150 0.00000 -0.00401 -0.00434 -0.00434 D26 3.14159 -0.00026 0.00000 -0.00502 -0.00522 3.13637 D27 -1.80784 -0.00321 0.00000 -0.00605 -0.00668 -1.81452 D28 1.36504 0.00872 0.00000 0.01215 0.01148 1.37652 D29 -1.77655 0.00704 0.00000 0.01119 0.01064 -1.76591 D30 -0.20349 0.00266 0.00000 0.02598 0.02552 -0.17797 D31 -1.81822 -0.00112 0.00000 -0.03986 -0.03975 -1.85797 D32 2.31712 -0.00100 0.00000 -0.04010 -0.04002 2.27710 D33 0.30293 0.00068 0.00000 -0.03321 -0.03308 0.26985 D34 -1.78890 0.00444 0.00000 -0.05298 -0.05298 -1.84187 D35 2.35768 0.00307 0.00000 -0.03349 -0.03398 2.32370 D36 0.32689 0.00077 0.00000 -0.02984 -0.03046 0.29642 D37 -0.11400 -0.00155 0.00000 0.06200 0.06166 -0.05233 D38 1.51160 -0.00013 0.00000 0.02895 0.02867 1.54027 D39 -1.62999 0.00539 0.00000 0.01589 0.01584 -1.61415 D40 1.51602 -0.00700 0.00000 0.08452 0.08396 1.59998 D41 -3.14157 -0.00558 0.00000 0.05147 0.05096 -3.09061 D42 0.00003 -0.00006 0.00000 0.03841 0.03813 0.03816 D43 -1.62560 0.00261 0.00000 0.07421 0.07405 -1.55155 D44 0.00000 0.00403 0.00000 0.04116 0.04106 0.04106 D45 -3.14159 0.00955 0.00000 0.02811 0.02823 -3.11336 D46 0.10527 0.00028 0.00000 0.01013 0.01100 0.11627 D47 -1.78989 0.00760 0.00000 0.03258 0.03285 -1.75704 D48 1.35172 -0.00129 0.00000 0.04211 0.04207 1.39379 D49 -0.19179 0.00212 0.00000 0.02547 0.02471 -0.16708 D50 1.57678 -0.00412 0.00000 0.03812 0.03725 1.61403 D51 -1.56480 0.00099 0.00000 0.02604 0.02527 -1.53953 Item Value Threshold Converged? Maximum Force 0.048406 0.000450 NO RMS Force 0.010302 0.000300 NO Maximum Displacement 0.190524 0.001800 NO RMS Displacement 0.046716 0.001200 NO Predicted change in Energy=-1.497877D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678456 0.679359 0.114678 2 6 0 -1.480533 -0.400340 0.094329 3 1 0 -1.141826 1.662528 0.041825 4 1 0 -1.094817 -1.410979 0.177562 5 1 0 -2.558447 -0.306763 0.002025 6 6 0 0.782320 0.673007 0.156199 7 6 0 1.580112 -0.408122 0.126118 8 1 0 1.251713 1.656200 0.175502 9 1 0 2.661778 -0.310137 0.117033 10 1 0 1.192742 -1.423117 0.110313 11 6 0 -0.610728 -1.642276 -1.469892 12 6 0 0.720183 -1.697989 -1.495507 13 1 0 -1.171023 -0.720284 -1.649354 14 1 0 -1.228833 -2.523840 -1.275257 15 1 0 1.263727 -2.639852 -1.359830 16 1 0 1.356531 -0.826169 -1.662441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345173 0.000000 3 H 1.089330 2.091149 0.000000 4 H 2.132328 1.084941 3.076862 0.000000 5 H 2.125910 1.085899 2.426213 1.841825 0.000000 6 C 1.461380 2.505275 2.166696 2.804834 3.484888 7 C 2.506767 3.060820 3.421059 2.857203 4.141660 8 H 2.164133 3.420688 2.397277 3.861837 4.289596 9 H 3.483716 4.143355 4.285378 3.915038 5.221494 10 H 2.814571 2.862294 3.869897 2.288579 3.915277 11 C 2.811661 2.178475 3.672749 1.732612 2.782758 12 C 3.193849 3.009091 4.138061 2.485108 3.863617 13 H 2.305088 1.799609 2.922111 1.954607 2.196133 14 H 3.534871 2.539365 4.389528 1.834967 2.883532 15 H 4.118666 3.828963 5.124626 3.071877 4.680488 16 H 3.092885 3.364001 3.916621 3.120371 4.285707 6 7 8 9 10 6 C 0.000000 7 C 1.343956 0.000000 8 H 1.089665 2.090864 0.000000 9 H 2.121431 1.086133 2.420369 0.000000 10 H 2.136420 1.086517 3.080571 1.843051 0.000000 11 C 3.153616 2.978282 4.129885 3.873271 2.407817 12 C 2.890263 2.243413 3.784889 2.880315 1.696327 13 H 3.002804 3.289147 3.853235 4.240131 3.029486 14 H 4.039014 3.785536 5.072528 4.687836 2.999237 15 H 3.674933 2.699770 4.562176 3.092450 1.909660 16 H 2.425840 1.850322 3.090498 2.266382 1.877719 11 12 13 14 15 11 C 0.000000 12 C 1.332323 0.000000 13 H 1.093712 2.134535 0.000000 14 H 1.094117 2.128192 1.842852 0.000000 15 H 2.126230 1.095880 3.113932 2.496691 0.000000 16 H 2.138507 1.092189 2.529805 3.117066 1.841095 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.317693 -0.704102 -0.175593 2 6 0 -0.418668 -1.518825 0.405330 3 1 0 -2.113139 -1.157664 -0.765666 4 1 0 0.392455 -1.142968 1.020072 5 1 0 -0.470895 -2.597429 0.291037 6 6 0 -1.302523 0.757073 -0.156359 7 6 0 -0.361496 1.541448 0.396309 8 1 0 -2.127404 1.238085 -0.681304 9 1 0 -0.414748 2.623675 0.321259 10 1 0 0.489982 1.142144 0.940425 11 6 0 1.493171 -0.699631 -0.242394 12 6 0 1.583379 0.629608 -0.250925 13 1 0 0.804872 -1.253245 -0.887345 14 1 0 2.113149 -1.323210 0.408657 15 1 0 2.311787 1.165240 0.368327 16 1 0 0.956915 1.271950 -0.873674 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3504023 3.7710402 2.2129862 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3690215448 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\TS 631G OPT guess1_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988961 0.004858 0.000804 -0.148094 Ang= 17.04 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.460997624 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0075 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013491094 0.015538578 0.014422524 2 6 -0.006837235 0.010285372 0.040149860 3 1 0.000289478 0.000058352 -0.000514359 4 1 -0.008147506 0.009836518 0.029668562 5 1 -0.001353352 -0.000314706 -0.002856854 6 6 -0.015249839 0.013745719 0.009020871 7 6 0.009186940 0.005789675 0.038163698 8 1 -0.000049302 -0.000110140 -0.002083903 9 1 0.001648845 0.000049362 -0.003164192 10 1 0.008178480 0.009225905 0.032068987 11 6 -0.019399809 -0.014037217 -0.050224104 12 6 0.018107816 -0.016027403 -0.045448573 13 1 0.009661769 -0.020779205 -0.026645254 14 1 0.004598846 -0.000411599 -0.006079608 15 1 -0.003765729 0.002315363 0.000309669 16 1 -0.010360496 -0.015164573 -0.026787325 ------------------------------------------------------------------- Cartesian Forces: Max 0.050224104 RMS 0.017582354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042487915 RMS 0.008926166 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- 0.00468 0.00670 0.01077 0.01168 0.01189 Eigenvalues --- 0.01293 0.01528 0.01561 0.01800 0.01973 Eigenvalues --- 0.02070 0.02265 0.02275 0.02907 0.03114 Eigenvalues --- 0.04045 0.04256 0.04841 0.05379 0.06325 Eigenvalues --- 0.07272 0.07780 0.08497 0.09754 0.10589 Eigenvalues --- 0.13000 0.13178 0.16381 0.25355 0.26021 Eigenvalues --- 0.27622 0.29228 0.31959 0.32991 0.33556 Eigenvalues --- 0.35255 0.35291 0.36332 0.36342 0.56488 Eigenvalues --- 0.57661 0.63159 Eigenvectors required to have negative eigenvalues: A9 D11 D3 D40 D9 1 0.28471 0.25088 0.24653 -0.22999 -0.22681 A10 D13 A8 D4 A11 1 0.20341 0.18842 -0.18396 -0.16874 0.16600 RFO step: Lambda0=6.195140952D-03 Lambda=-5.98513996D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.227 Iteration 1 RMS(Cart)= 0.04813251 RMS(Int)= 0.00211552 Iteration 2 RMS(Cart)= 0.00208247 RMS(Int)= 0.00093639 Iteration 3 RMS(Cart)= 0.00000303 RMS(Int)= 0.00093638 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00093638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54201 0.01540 0.00000 0.00824 0.00809 2.55010 R2 2.05854 -0.00004 0.00000 -0.00043 -0.00043 2.05810 R3 2.76161 -0.00902 0.00000 -0.01507 -0.01475 2.74686 R4 2.05024 0.00625 0.00000 -0.00526 -0.00506 2.04518 R5 2.05205 0.00156 0.00000 -0.00009 -0.00009 2.05196 R6 3.40077 0.04193 0.00000 0.02049 0.02079 3.42156 R7 3.27416 0.02840 0.00000 0.10193 0.10245 3.37661 R8 3.46759 0.01647 0.00000 0.09956 0.09988 3.56746 R9 2.53971 0.01507 0.00000 0.00582 0.00628 2.54599 R10 2.05917 -0.00016 0.00000 0.00007 0.00007 2.05924 R11 2.05249 0.00167 0.00000 0.00017 0.00017 2.05266 R12 2.05322 0.00325 0.00000 -0.00159 -0.00177 2.05145 R13 3.49660 0.04249 0.00000 0.12321 0.12304 3.61965 R14 3.20559 0.03792 0.00000 0.04837 0.04792 3.25351 R15 2.51773 0.01659 0.00000 0.00971 0.00947 2.52720 R16 2.06682 -0.00716 0.00000 -0.00682 -0.00771 2.05910 R17 2.06758 -0.00908 0.00000 -0.00531 -0.00618 2.06140 R18 2.07091 -0.00382 0.00000 -0.00382 -0.00382 2.06709 R19 2.06394 -0.00388 0.00000 -0.00886 -0.00851 2.05543 A1 2.05984 0.00072 0.00000 0.00180 0.00187 2.06171 A2 2.20552 -0.00106 0.00000 -0.01388 -0.01529 2.19023 A3 2.01642 0.00021 0.00000 0.00959 0.00977 2.02618 A4 2.13475 0.00446 0.00000 -0.00406 -0.00852 2.12624 A5 2.12233 -0.00240 0.00000 0.00423 0.00606 2.12839 A6 1.62563 0.01081 0.00000 0.07803 0.07860 1.70423 A7 2.02606 -0.00206 0.00000 -0.00039 0.00192 2.02798 A8 1.41778 -0.01041 0.00000 0.07260 0.07338 1.49116 A9 1.67467 -0.00074 0.00000 -0.13257 -0.13298 1.54169 A10 1.72211 0.00692 0.00000 -0.08236 -0.08255 1.63956 A11 2.06944 0.00372 0.00000 -0.06951 -0.06987 1.99958 A12 2.20959 -0.00069 0.00000 -0.01252 -0.01310 2.19649 A13 2.01216 0.00025 0.00000 0.00742 0.00739 2.01955 A14 2.06068 0.00038 0.00000 0.00387 0.00395 2.06463 A15 2.11623 -0.00192 0.00000 0.00314 0.00333 2.11956 A16 2.14144 0.00320 0.00000 -0.00057 -0.00062 2.14082 A17 1.70283 0.00837 0.00000 -0.02386 -0.02394 1.67890 A18 2.02552 -0.00128 0.00000 -0.00258 -0.00273 2.02279 A19 1.70382 -0.00091 0.00000 0.02098 0.02135 1.72517 A20 1.29927 -0.00647 0.00000 0.00770 0.00736 1.30663 A21 1.83844 0.00505 0.00000 0.00000 -0.00067 1.83777 A22 1.87860 -0.00405 0.00000 -0.02746 -0.02725 1.85135 A23 1.47098 -0.00109 0.00000 0.03782 0.03757 1.50855 A24 2.14580 -0.00126 0.00000 0.00466 0.00442 2.15023 A25 2.13420 0.00228 0.00000 -0.00595 -0.00659 2.12761 A26 2.00315 -0.00095 0.00000 0.00111 0.00177 2.00491 A27 1.82689 -0.00305 0.00000 -0.01629 -0.01732 1.80958 A28 1.45443 0.00270 0.00000 -0.01528 -0.01512 1.43931 A29 1.42330 -0.00303 0.00000 0.04404 0.04432 1.46762 A30 2.12824 0.00069 0.00000 -0.01037 -0.01026 2.11798 A31 2.15505 -0.00271 0.00000 0.01017 0.00946 2.16451 A32 1.99983 0.00208 0.00000 0.00006 0.00059 2.00042 A33 1.64987 0.00440 0.00000 -0.03594 -0.03745 1.61242 A34 1.67399 0.00494 0.00000 -0.03605 -0.03669 1.63730 D1 -3.12499 -0.00248 0.00000 0.02444 0.02402 -3.10097 D2 0.00671 -0.00240 0.00000 -0.00387 -0.00404 0.00267 D3 1.73383 0.00319 0.00000 -0.11092 -0.11124 1.62259 D4 0.07637 0.00049 0.00000 0.07699 0.07672 0.15309 D5 -3.07511 0.00057 0.00000 0.04867 0.04865 -3.02646 D6 -1.34800 0.00615 0.00000 -0.05837 -0.05855 -1.40654 D7 0.05116 -0.00236 0.00000 0.05386 0.05313 0.10429 D8 -3.13328 -0.00415 0.00000 0.01899 0.01812 -3.11516 D9 -3.03197 0.00053 0.00000 0.10548 0.10509 -2.92688 D10 0.06678 -0.00127 0.00000 0.07060 0.07007 0.13685 D11 -1.41985 -0.00588 0.00000 -0.12240 -0.12080 -1.54065 D12 -1.96734 -0.00040 0.00000 -0.07180 -0.07260 -2.03994 D13 1.73112 -0.00596 0.00000 -0.09558 -0.09429 1.63683 D14 1.18363 -0.00048 0.00000 -0.04498 -0.04609 1.13754 D15 0.11901 -0.00037 0.00000 0.01793 0.01889 0.13790 D16 -0.42848 0.00511 0.00000 0.06853 0.06709 -0.36139 D17 1.94556 0.00168 0.00000 -0.05484 -0.05139 1.89417 D18 -0.18762 -0.00158 0.00000 -0.03685 -0.03940 -0.22702 D19 -2.20428 0.00085 0.00000 -0.05554 -0.05510 -2.25937 D20 1.94794 -0.00423 0.00000 -0.01855 -0.02138 1.92656 D21 -0.19529 -0.00221 0.00000 -0.03297 -0.03488 -0.23016 D22 3.09334 -0.00060 0.00000 -0.03871 -0.03918 3.05416 D23 -0.04913 -0.00197 0.00000 -0.04336 -0.04370 -0.09283 D24 1.28316 -0.00446 0.00000 -0.04919 -0.05004 1.23313 D25 -0.00434 0.00124 0.00000 -0.00304 -0.00341 -0.00775 D26 3.13637 -0.00012 0.00000 -0.00769 -0.00793 3.12844 D27 -1.81452 -0.00261 0.00000 -0.01351 -0.01427 -1.82879 D28 1.37652 0.00716 0.00000 0.00684 0.00610 1.38262 D29 -1.76591 0.00586 0.00000 0.00243 0.00181 -1.76410 D30 -0.17797 0.00203 0.00000 0.03088 0.03043 -0.14754 D31 -1.85797 -0.00096 0.00000 -0.04829 -0.04804 -1.90601 D32 2.27710 -0.00080 0.00000 -0.05083 -0.05057 2.22653 D33 0.26985 0.00042 0.00000 -0.04316 -0.04295 0.22690 D34 -1.84187 0.00385 0.00000 -0.06188 -0.06170 -1.90357 D35 2.32370 0.00257 0.00000 -0.04719 -0.04768 2.27602 D36 0.29642 0.00042 0.00000 -0.04171 -0.04246 0.25396 D37 -0.05233 -0.00198 0.00000 0.06572 0.06542 0.01309 D38 1.54027 -0.00045 0.00000 0.03413 0.03391 1.57418 D39 -1.61415 0.00444 0.00000 0.01987 0.02002 -1.59412 D40 1.59998 -0.00655 0.00000 0.09610 0.09533 1.69531 D41 -3.09061 -0.00502 0.00000 0.06450 0.06382 -3.02679 D42 0.03816 -0.00013 0.00000 0.05024 0.04993 0.08809 D43 -1.55155 0.00184 0.00000 0.07219 0.07203 -1.47952 D44 0.04106 0.00338 0.00000 0.04059 0.04052 0.08157 D45 -3.11336 0.00826 0.00000 0.02634 0.02663 -3.08673 D46 0.11627 0.00014 0.00000 0.01960 0.02031 0.13658 D47 -1.75704 0.00581 0.00000 0.02749 0.02781 -1.72923 D48 1.39379 -0.00202 0.00000 0.04979 0.04966 1.44346 D49 -0.16708 0.00170 0.00000 0.02973 0.02899 -0.13809 D50 1.61403 -0.00389 0.00000 0.03847 0.03740 1.65143 D51 -1.53953 0.00066 0.00000 0.02509 0.02428 -1.51525 Item Value Threshold Converged? Maximum Force 0.042488 0.000450 NO RMS Force 0.008926 0.000300 NO Maximum Displacement 0.173928 0.001800 NO RMS Displacement 0.048611 0.001200 NO Predicted change in Energy=-1.090587D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655260 0.693337 0.116949 2 6 0 -1.449002 -0.397398 0.080985 3 1 0 -1.116535 1.669056 -0.029132 4 1 0 -1.060126 -1.392202 0.255424 5 1 0 -2.518797 -0.324115 -0.090014 6 6 0 0.795623 0.678716 0.204142 7 6 0 1.578416 -0.416428 0.148902 8 1 0 1.276433 1.655599 0.248542 9 1 0 2.661822 -0.338685 0.140922 10 1 0 1.175073 -1.423721 0.114772 11 6 0 -0.642263 -1.663330 -1.460569 12 6 0 0.693726 -1.665073 -1.520543 13 1 0 -1.248034 -0.783718 -1.676480 14 1 0 -1.209623 -2.562891 -1.218008 15 1 0 1.267527 -2.588790 -1.402119 16 1 0 1.295464 -0.779129 -1.710473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349453 0.000000 3 H 1.089102 2.095922 0.000000 4 H 2.128982 1.082261 3.074972 0.000000 5 H 2.133264 1.085851 2.437781 1.840614 0.000000 6 C 1.453573 2.492294 2.165996 2.781211 3.475281 7 C 2.494375 3.028239 3.412287 2.815205 4.105211 8 H 2.162106 3.416265 2.409062 3.840396 4.293909 9 H 3.474000 4.111680 4.282047 3.869871 5.185784 10 H 2.798581 2.817845 3.851940 2.239841 3.859500 11 C 2.835949 2.151697 3.657696 1.786827 2.682032 12 C 3.172261 2.960266 4.076490 2.510879 3.763627 13 H 2.397804 1.810612 2.957558 2.034162 2.083975 14 H 3.562646 2.536542 4.396756 1.887819 2.828148 15 H 4.095978 3.792272 5.069329 3.097941 4.602893 16 H 3.051713 3.299566 3.825998 3.128803 4.169114 6 7 8 9 10 6 C 0.000000 7 C 1.347278 0.000000 8 H 1.089702 2.096287 0.000000 9 H 2.126453 1.086221 2.430648 0.000000 10 H 2.138273 1.085582 3.083890 1.840764 0.000000 11 C 3.213091 3.012735 4.197349 3.903387 2.416986 12 C 2.911747 2.264693 3.807371 2.897097 1.721685 13 H 3.138787 3.384633 4.003612 4.334510 3.080525 14 H 4.068358 3.774772 5.111448 4.667105 2.959862 15 H 3.671425 2.687280 4.554075 3.063986 1.914913 16 H 2.457825 1.915434 3.125060 2.342773 1.939462 11 12 13 14 15 11 C 0.000000 12 C 1.337336 0.000000 13 H 1.089630 2.138115 0.000000 14 H 1.090845 2.126110 1.837696 0.000000 15 H 2.123015 1.093858 3.108312 2.484118 0.000000 16 H 2.144539 1.087685 2.543729 3.114448 1.835956 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.164369 -0.929659 -0.186331 2 6 0 -0.112939 -1.535847 0.403631 3 1 0 -1.804215 -1.527081 -0.834271 4 1 0 0.539638 -1.008828 1.087505 5 1 0 0.106121 -2.587725 0.246667 6 6 0 -1.451924 0.494463 -0.140881 7 6 0 -0.660106 1.442542 0.397012 8 1 0 -2.360308 0.809938 -0.653484 9 1 0 -0.907591 2.497469 0.321145 10 1 0 0.254144 1.207367 0.933043 11 6 0 1.626207 -0.424741 -0.205151 12 6 0 1.428399 0.895363 -0.286784 13 1 0 1.128347 -1.143935 -0.854912 14 1 0 2.329570 -0.859365 0.506415 15 1 0 2.021186 1.597433 0.306702 16 1 0 0.701491 1.362004 -0.947776 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4103165 3.7165453 2.2154208 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2001722037 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.41D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\TS 631G OPT guess1_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995328 0.004566 0.001738 -0.096426 Ang= 11.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.471785049 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009688215 0.012615879 0.010752776 2 6 -0.004167273 0.011494623 0.036251906 3 1 0.000309417 0.000276016 0.000547053 4 1 -0.008063331 0.008497293 0.026278965 5 1 -0.001089530 0.000014907 -0.000290938 6 6 -0.011319227 0.011018869 0.006648782 7 6 0.008171667 0.004347421 0.035479868 8 1 0.000135289 -0.000104220 -0.002272309 9 1 0.001318710 0.000259495 -0.002455236 10 1 0.007594780 0.008012864 0.028824850 11 6 -0.014698137 -0.013857964 -0.043983923 12 6 0.013548837 -0.013609848 -0.042631460 13 1 0.008056055 -0.017414330 -0.023753438 14 1 0.002812444 -0.001791575 -0.005719670 15 1 -0.003077203 0.001777891 0.000545524 16 1 -0.009220712 -0.011537320 -0.024222751 ------------------------------------------------------------------- Cartesian Forces: Max 0.043983923 RMS 0.015538151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038070822 RMS 0.007882629 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- 0.00595 0.00675 0.01096 0.01171 0.01198 Eigenvalues --- 0.01336 0.01527 0.01559 0.01806 0.01973 Eigenvalues --- 0.02089 0.02266 0.02276 0.02887 0.03111 Eigenvalues --- 0.04026 0.04239 0.04824 0.05323 0.06310 Eigenvalues --- 0.07258 0.07770 0.08479 0.09711 0.10506 Eigenvalues --- 0.12954 0.13114 0.16332 0.25211 0.25957 Eigenvalues --- 0.27581 0.29195 0.31901 0.32942 0.33555 Eigenvalues --- 0.35253 0.35289 0.36332 0.36342 0.56425 Eigenvalues --- 0.57613 0.63134 Eigenvectors required to have negative eigenvalues: D40 D16 D41 D3 A10 1 -0.25000 -0.20213 -0.19253 0.18948 0.18618 D19 A9 D9 D18 D11 1 0.18093 0.17500 -0.17451 0.16988 0.16366 RFO step: Lambda0=6.156491818D-03 Lambda=-5.22673903D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.103 Iteration 1 RMS(Cart)= 0.06028602 RMS(Int)= 0.00297447 Iteration 2 RMS(Cart)= 0.00325922 RMS(Int)= 0.00116686 Iteration 3 RMS(Cart)= 0.00000401 RMS(Int)= 0.00116685 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00116685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55010 0.01257 0.00000 0.00799 0.00838 2.55848 R2 2.05810 0.00005 0.00000 -0.00021 -0.00021 2.05789 R3 2.74686 -0.00656 0.00000 -0.00728 -0.00677 2.74008 R4 2.04518 0.00497 0.00000 -0.00554 -0.00500 2.04018 R5 2.05196 0.00112 0.00000 -0.00010 -0.00010 2.05186 R6 3.42156 0.03807 0.00000 -0.00352 -0.00226 3.41930 R7 3.37661 0.02603 0.00000 0.10689 0.10524 3.48185 R8 3.56746 0.01507 0.00000 0.09575 0.09645 3.66391 R9 2.54599 0.01206 0.00000 0.00335 0.00350 2.54948 R10 2.05924 -0.00012 0.00000 0.00008 0.00008 2.05932 R11 2.05266 0.00135 0.00000 -0.00025 -0.00025 2.05241 R12 2.05145 0.00294 0.00000 -0.00041 -0.00113 2.05033 R13 3.61965 0.03752 0.00000 0.11058 0.11084 3.73049 R14 3.25351 0.03436 0.00000 0.00635 0.00562 3.25913 R15 2.52720 0.01352 0.00000 0.00571 0.00526 2.53246 R16 2.05910 -0.00521 0.00000 -0.00329 -0.00394 2.05516 R17 2.06140 -0.00661 0.00000 -0.00171 -0.00181 2.05959 R18 2.06709 -0.00305 0.00000 -0.00268 -0.00268 2.06441 R19 2.05543 -0.00308 0.00000 -0.00640 -0.00613 2.04930 A1 2.06171 0.00069 0.00000 -0.00293 -0.00277 2.05894 A2 2.19023 -0.00087 0.00000 -0.00407 -0.00490 2.18533 A3 2.02618 -0.00002 0.00000 0.00411 0.00428 2.03046 A4 2.12624 0.00416 0.00000 0.00312 -0.00124 2.12500 A5 2.12839 -0.00211 0.00000 -0.00790 -0.00710 2.12129 A6 1.70423 0.00807 0.00000 0.08025 0.07943 1.78366 A7 2.02798 -0.00205 0.00000 0.00221 0.00293 2.03091 A8 1.49116 -0.00950 0.00000 0.08490 0.08376 1.57491 A9 1.54169 0.00094 0.00000 -0.09711 -0.09634 1.44535 A10 1.63956 0.00670 0.00000 -0.09999 -0.10000 1.53956 A11 1.99958 0.00390 0.00000 -0.06109 -0.06410 1.93547 A12 2.19649 -0.00025 0.00000 -0.01312 -0.01448 2.18201 A13 2.01955 0.00011 0.00000 0.00652 0.00710 2.02665 A14 2.06463 0.00006 0.00000 0.00586 0.00655 2.07119 A15 2.11956 -0.00183 0.00000 0.00706 0.00837 2.12793 A16 2.14082 0.00268 0.00000 -0.00806 -0.00899 2.13183 A17 1.67890 0.00722 0.00000 -0.06253 -0.06311 1.61579 A18 2.02279 -0.00085 0.00000 0.00097 0.00059 2.02338 A19 1.72517 -0.00092 0.00000 0.06649 0.06731 1.79248 A20 1.30663 -0.00551 0.00000 0.00372 0.00311 1.30974 A21 1.83777 0.00434 0.00000 0.00734 0.00585 1.84362 A22 1.85135 -0.00273 0.00000 0.00688 0.00618 1.85753 A23 1.50855 -0.00120 0.00000 0.03311 0.03180 1.54035 A24 2.15023 -0.00110 0.00000 0.00687 0.00636 2.15659 A25 2.12761 0.00214 0.00000 -0.00394 -0.00506 2.12255 A26 2.00491 -0.00084 0.00000 -0.00441 -0.00394 2.00097 A27 1.80958 -0.00244 0.00000 -0.02386 -0.02547 1.78410 A28 1.43931 0.00251 0.00000 -0.01314 -0.01280 1.42651 A29 1.46762 -0.00296 0.00000 0.05396 0.05454 1.52215 A30 2.11798 0.00080 0.00000 -0.00474 -0.00429 2.11369 A31 2.16451 -0.00253 0.00000 0.00367 0.00224 2.16675 A32 2.00042 0.00181 0.00000 0.00065 0.00151 2.00193 A33 1.61242 0.00384 0.00000 -0.04346 -0.04684 1.56558 A34 1.63730 0.00445 0.00000 -0.04452 -0.04618 1.59112 D1 -3.10097 -0.00222 0.00000 0.04577 0.04543 -3.05554 D2 0.00267 -0.00237 0.00000 -0.03859 -0.03825 -0.03558 D3 1.62259 0.00349 0.00000 -0.10482 -0.10490 1.51768 D4 0.15309 -0.00010 0.00000 0.07754 0.07780 0.23089 D5 -3.02646 -0.00024 0.00000 -0.00681 -0.00587 -3.03234 D6 -1.40654 0.00562 0.00000 -0.07304 -0.07253 -1.47907 D7 0.10429 -0.00251 0.00000 0.06628 0.06579 0.17008 D8 -3.11516 -0.00365 0.00000 0.05532 0.05434 -3.06083 D9 -2.92688 -0.00046 0.00000 0.09788 0.09809 -2.82879 D10 0.13685 -0.00161 0.00000 0.08691 0.08663 0.22349 D11 -1.54065 -0.00418 0.00000 -0.09373 -0.09238 -1.63303 D12 -2.03994 -0.00002 0.00000 -0.02950 -0.02971 -2.06965 D13 1.63683 -0.00403 0.00000 -0.01375 -0.01260 1.62423 D14 1.13754 0.00013 0.00000 0.05048 0.05007 1.18761 D15 0.13790 -0.00058 0.00000 0.05295 0.05358 0.19148 D16 -0.36139 0.00358 0.00000 0.11718 0.11625 -0.24515 D17 1.89417 0.00174 0.00000 -0.08554 -0.08188 1.81229 D18 -0.22702 -0.00133 0.00000 -0.09699 -0.10110 -0.32812 D19 -2.25937 0.00014 0.00000 -0.10315 -0.10301 -2.36238 D20 1.92656 -0.00390 0.00000 -0.07256 -0.07440 1.85216 D21 -0.23016 -0.00206 0.00000 -0.09064 -0.09216 -0.32232 D22 3.05416 -0.00009 0.00000 -0.01309 -0.01391 3.04026 D23 -0.09283 -0.00115 0.00000 -0.01894 -0.01945 -0.11229 D24 1.23313 -0.00326 0.00000 -0.05374 -0.05513 1.17800 D25 -0.00775 0.00108 0.00000 -0.00187 -0.00218 -0.00993 D26 3.12844 0.00002 0.00000 -0.00772 -0.00773 3.12071 D27 -1.82879 -0.00208 0.00000 -0.04252 -0.04340 -1.87219 D28 1.38262 0.00592 0.00000 -0.02658 -0.02762 1.35500 D29 -1.76410 0.00491 0.00000 -0.03210 -0.03283 -1.79693 D30 -0.14754 0.00147 0.00000 0.04516 0.04488 -0.10266 D31 -1.90601 -0.00090 0.00000 -0.07733 -0.07669 -1.98270 D32 2.22653 -0.00064 0.00000 -0.08398 -0.08246 2.14407 D33 0.22690 0.00030 0.00000 -0.07012 -0.06925 0.15764 D34 -1.90357 0.00356 0.00000 -0.08626 -0.08555 -1.98912 D35 2.27602 0.00220 0.00000 -0.07893 -0.07944 2.19658 D36 0.25396 0.00021 0.00000 -0.07131 -0.07252 0.18144 D37 0.01309 -0.00254 0.00000 0.08816 0.08855 0.10164 D38 1.57418 -0.00082 0.00000 0.05686 0.05711 1.63129 D39 -1.59412 0.00347 0.00000 0.03681 0.03807 -1.55605 D40 1.69531 -0.00632 0.00000 0.13676 0.13534 1.83064 D41 -3.02679 -0.00460 0.00000 0.10546 0.10389 -2.92289 D42 0.08809 -0.00031 0.00000 0.08541 0.08486 0.17295 D43 -1.47952 0.00105 0.00000 0.07980 0.07996 -1.39956 D44 0.08157 0.00276 0.00000 0.04850 0.04851 0.13009 D45 -3.08673 0.00705 0.00000 0.02845 0.02948 -3.05725 D46 0.13658 -0.00003 0.00000 0.05363 0.05348 0.19006 D47 -1.72923 0.00419 0.00000 0.02243 0.02344 -1.70579 D48 1.44346 -0.00275 0.00000 0.07573 0.07536 1.51882 D49 -0.13809 0.00125 0.00000 0.04315 0.04242 -0.09567 D50 1.65143 -0.00378 0.00000 0.05057 0.04866 1.70009 D51 -1.51525 0.00024 0.00000 0.03166 0.03063 -1.48462 Item Value Threshold Converged? Maximum Force 0.038071 0.000450 NO RMS Force 0.007883 0.000300 NO Maximum Displacement 0.198023 0.001800 NO RMS Displacement 0.060761 0.001200 NO Predicted change in Energy=-3.638103D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625196 0.695689 0.090318 2 6 0 -1.423874 -0.396911 0.053523 3 1 0 -1.072369 1.662978 -0.133921 4 1 0 -1.064302 -1.373470 0.340938 5 1 0 -2.485700 -0.317399 -0.158996 6 6 0 0.817098 0.672390 0.237675 7 6 0 1.584222 -0.435489 0.172323 8 1 0 1.305890 1.642222 0.327400 9 1 0 2.668857 -0.385272 0.197469 10 1 0 1.156827 -1.430240 0.101611 11 6 0 -0.668990 -1.685911 -1.431341 12 6 0 0.664356 -1.608715 -1.541576 13 1 0 -1.341873 -0.871787 -1.690539 14 1 0 -1.165956 -2.613104 -1.146391 15 1 0 1.289448 -2.501537 -1.467079 16 1 0 1.206005 -0.692214 -1.748113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353889 0.000000 3 H 1.088989 2.098056 0.000000 4 H 2.130033 1.079614 3.073366 0.000000 5 H 2.133068 1.085800 2.433111 1.839998 0.000000 6 C 1.449990 2.489834 2.165511 2.781344 3.470664 7 C 2.483509 3.010688 3.399239 2.814768 4.085093 8 H 2.163615 3.418287 2.422677 3.835673 4.295678 9 H 3.468537 4.095279 4.278075 3.864401 5.167314 10 H 2.774042 2.780306 3.820051 2.234707 3.817635 11 C 2.826549 2.106226 3.614011 1.842515 2.606170 12 C 3.104239 2.893702 3.962535 2.566604 3.674490 13 H 2.478317 1.809415 2.986759 2.110836 1.990305 14 H 3.573511 2.533343 4.395308 1.938859 2.826117 15 H 4.039010 3.755502 4.969777 3.175153 4.553382 16 H 2.942685 3.201461 3.652880 3.159515 4.036640 6 7 8 9 10 6 C 0.000000 7 C 1.349128 0.000000 8 H 1.089744 2.101999 0.000000 9 H 2.132903 1.086088 2.446486 0.000000 10 H 2.134241 1.084987 3.084351 1.840484 0.000000 11 C 3.248947 3.035170 4.250858 3.935214 2.397690 12 C 2.896982 2.271577 3.804369 2.922176 1.724658 13 H 3.280800 3.496089 4.171686 4.459509 3.125247 14 H 4.079536 3.747598 5.137108 4.634111 2.889982 15 H 3.633609 2.653881 4.515658 3.025238 1.904220 16 H 2.440645 1.974089 3.125271 2.453454 1.992129 11 12 13 14 15 11 C 0.000000 12 C 1.340121 0.000000 13 H 1.087544 2.142476 0.000000 14 H 1.089889 2.124855 1.832819 0.000000 15 H 2.121793 1.092439 3.103203 2.478769 0.000000 16 H 2.145550 1.084442 2.554846 3.110962 1.832919 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.974051 -1.094743 -0.206284 2 6 0 0.167734 -1.501118 0.397207 3 1 0 -1.449154 -1.775197 -0.911376 4 1 0 0.646856 -0.910209 1.163260 5 1 0 0.586438 -2.486385 0.215835 6 6 0 -1.533456 0.240483 -0.124382 7 6 0 -0.906805 1.311273 0.405584 8 1 0 -2.500975 0.385542 -0.604388 9 1 0 -1.334517 2.308481 0.358408 10 1 0 0.048671 1.228345 0.912917 11 6 0 1.691196 -0.155032 -0.153525 12 6 0 1.228247 1.089050 -0.337540 13 1 0 1.431329 -0.994233 -0.794588 14 1 0 2.429953 -0.381854 0.615010 15 1 0 1.663475 1.937736 0.195124 16 1 0 0.440736 1.348290 -1.036565 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4738153 3.7087363 2.2401202 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5943193530 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.39D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\TS 631G OPT guess1_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996146 0.004578 0.001520 -0.087573 Ang= 10.06 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.475316192 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009484697 0.012083073 0.008956352 2 6 -0.002670729 0.013413289 0.034210458 3 1 0.000185837 0.000648484 0.001865967 4 1 -0.007599336 0.007325554 0.023699873 5 1 -0.001093110 -0.000082867 0.001062861 6 6 -0.011277690 0.010025252 0.005281755 7 6 0.007327964 0.001667908 0.033889386 8 1 0.000265254 0.000032525 -0.003010134 9 1 0.001241140 0.000630617 -0.002339455 10 1 0.007973993 0.006695451 0.027852619 11 6 -0.015099094 -0.015293558 -0.040068535 12 6 0.012595301 -0.011493230 -0.042259891 13 1 0.007943453 -0.015680367 -0.021657333 14 1 0.001989422 -0.002268384 -0.005315490 15 1 -0.002865828 0.001457883 0.000576989 16 1 -0.008401275 -0.009161631 -0.022745422 ------------------------------------------------------------------- Cartesian Forces: Max 0.042259891 RMS 0.014688532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036355737 RMS 0.007470318 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- 0.00525 0.00716 0.01093 0.01166 0.01198 Eigenvalues --- 0.01366 0.01526 0.01555 0.01806 0.01972 Eigenvalues --- 0.02100 0.02264 0.02283 0.02860 0.03098 Eigenvalues --- 0.04008 0.04213 0.04792 0.05317 0.06275 Eigenvalues --- 0.07222 0.07747 0.08428 0.09618 0.10366 Eigenvalues --- 0.12881 0.13073 0.16252 0.24877 0.25802 Eigenvalues --- 0.27445 0.29127 0.31738 0.32777 0.33553 Eigenvalues --- 0.35250 0.35287 0.36330 0.36341 0.56317 Eigenvalues --- 0.57522 0.63048 Eigenvectors required to have negative eigenvalues: D40 D4 A10 D41 A8 1 -0.25227 -0.25026 0.23089 -0.21221 -0.20507 D11 A11 D3 R8 D16 1 0.19263 0.19192 0.18408 -0.17726 -0.17403 RFO step: Lambda0=8.013894518D-03 Lambda=-4.85598215D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.241 Iteration 1 RMS(Cart)= 0.03214924 RMS(Int)= 0.00132586 Iteration 2 RMS(Cart)= 0.00120374 RMS(Int)= 0.00071931 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00071931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55848 0.01164 0.00000 0.00929 0.00948 2.56796 R2 2.05789 0.00012 0.00000 -0.00016 -0.00016 2.05773 R3 2.74008 -0.00696 0.00000 -0.01619 -0.01617 2.72392 R4 2.04018 0.00439 0.00000 -0.00422 -0.00355 2.03663 R5 2.05186 0.00086 0.00000 -0.00016 -0.00016 2.05171 R6 3.41930 0.03636 0.00000 0.07295 0.07353 3.49283 R7 3.48185 0.02457 0.00000 0.12804 0.12765 3.60950 R8 3.66391 0.01403 0.00000 0.11792 0.11852 3.78243 R9 2.54948 0.01155 0.00000 0.00652 0.00629 2.55577 R10 2.05932 -0.00010 0.00000 -0.00014 -0.00014 2.05917 R11 2.05241 0.00121 0.00000 -0.00050 -0.00050 2.05191 R12 2.05033 0.00299 0.00000 -0.00312 -0.00301 2.04732 R13 3.73049 0.03441 0.00000 0.08250 0.08199 3.81248 R14 3.25913 0.03286 0.00000 0.08080 0.08085 3.33998 R15 2.53246 0.01355 0.00000 0.01003 0.01009 2.54255 R16 2.05516 -0.00437 0.00000 -0.00962 -0.00975 2.04541 R17 2.05959 -0.00574 0.00000 -0.00716 -0.00815 2.05144 R18 2.06441 -0.00279 0.00000 -0.00376 -0.00376 2.06065 R19 2.04930 -0.00297 0.00000 -0.00692 -0.00717 2.04213 A1 2.05894 0.00094 0.00000 -0.00163 -0.00191 2.05703 A2 2.18533 -0.00115 0.00000 -0.01079 -0.01114 2.17419 A3 2.03046 0.00001 0.00000 0.00683 0.00651 2.03698 A4 2.12500 0.00438 0.00000 0.00412 0.00109 2.12609 A5 2.12129 -0.00206 0.00000 -0.01108 -0.01154 2.10976 A6 1.78366 0.00637 0.00000 0.05266 0.05172 1.83538 A7 2.03091 -0.00232 0.00000 -0.00281 -0.00341 2.02750 A8 1.57491 -0.00953 0.00000 0.07236 0.07155 1.64646 A9 1.44535 0.00238 0.00000 -0.04562 -0.04471 1.40064 A10 1.53956 0.00692 0.00000 -0.08343 -0.08295 1.45661 A11 1.93547 0.00408 0.00000 -0.07293 -0.07326 1.86221 A12 2.18201 0.00057 0.00000 -0.01727 -0.01791 2.16410 A13 2.02665 -0.00033 0.00000 0.00999 0.01010 2.03674 A14 2.07119 -0.00029 0.00000 0.00496 0.00507 2.07625 A15 2.12793 -0.00220 0.00000 0.00725 0.00736 2.13529 A16 2.13183 0.00276 0.00000 -0.00720 -0.00793 2.12390 A17 1.61579 0.00724 0.00000 -0.01773 -0.01781 1.59797 A18 2.02338 -0.00057 0.00000 -0.00026 0.00016 2.02354 A19 1.79248 -0.00152 0.00000 -0.00846 -0.00860 1.78388 A20 1.30974 -0.00480 0.00000 0.04542 0.04541 1.35515 A21 1.84362 0.00355 0.00000 -0.04786 -0.04871 1.79491 A22 1.85753 -0.00220 0.00000 -0.00497 -0.00462 1.85290 A23 1.54035 -0.00116 0.00000 0.04574 0.04473 1.58508 A24 2.15659 -0.00097 0.00000 0.01038 0.01033 2.16693 A25 2.12255 0.00211 0.00000 -0.01042 -0.01209 2.11047 A26 2.00097 -0.00065 0.00000 -0.00420 -0.00392 1.99705 A27 1.78410 -0.00226 0.00000 -0.03676 -0.03695 1.74716 A28 1.42651 0.00273 0.00000 0.00845 0.00877 1.43528 A29 1.52215 -0.00304 0.00000 0.05309 0.05307 1.57522 A30 2.11369 0.00119 0.00000 -0.00085 -0.00094 2.11276 A31 2.16675 -0.00276 0.00000 -0.00160 -0.00137 2.16538 A32 2.00193 0.00171 0.00000 0.00146 0.00102 2.00294 A33 1.56558 0.00379 0.00000 -0.05577 -0.05658 1.50900 A34 1.59112 0.00437 0.00000 -0.03999 -0.04080 1.55032 D1 -3.05554 -0.00199 0.00000 0.05530 0.05553 -3.00001 D2 -0.03558 -0.00223 0.00000 -0.04388 -0.04371 -0.07929 D3 1.51768 0.00407 0.00000 -0.06837 -0.06859 1.44910 D4 0.23089 -0.00037 0.00000 0.10243 0.10243 0.33332 D5 -3.03234 -0.00061 0.00000 0.00324 0.00319 -3.02915 D6 -1.47907 0.00569 0.00000 -0.02125 -0.02169 -1.50076 D7 0.17008 -0.00293 0.00000 0.00034 0.00052 0.17060 D8 -3.06083 -0.00371 0.00000 -0.03012 -0.03012 -3.09095 D9 -2.82879 -0.00140 0.00000 0.04738 0.04754 -2.78125 D10 0.22349 -0.00218 0.00000 0.01692 0.01690 0.24038 D11 -1.63303 -0.00354 0.00000 -0.08119 -0.08117 -1.71419 D12 -2.06965 -0.00010 0.00000 -0.03396 -0.03575 -2.10540 D13 1.62423 -0.00330 0.00000 0.01372 0.01423 1.63846 D14 1.18761 0.00014 0.00000 0.06094 0.05964 1.24725 D15 0.19148 -0.00135 0.00000 0.02837 0.02875 0.22022 D16 -0.24515 0.00209 0.00000 0.07560 0.07416 -0.17098 D17 1.81229 0.00214 0.00000 -0.03259 -0.03087 1.78142 D18 -0.32812 -0.00083 0.00000 -0.06315 -0.06569 -0.39381 D19 -2.36238 0.00033 0.00000 -0.05293 -0.05306 -2.41544 D20 1.85216 -0.00375 0.00000 -0.03146 -0.03302 1.81915 D21 -0.32232 -0.00196 0.00000 -0.05701 -0.05884 -0.38117 D22 3.04026 0.00027 0.00000 -0.02401 -0.02437 3.01589 D23 -0.11229 -0.00077 0.00000 -0.04737 -0.04733 -0.15962 D24 1.17800 -0.00220 0.00000 -0.00378 -0.00382 1.17418 D25 -0.00993 0.00106 0.00000 0.00697 0.00672 -0.00321 D26 3.12071 0.00002 0.00000 -0.01639 -0.01624 3.10447 D27 -1.87219 -0.00141 0.00000 0.02720 0.02727 -1.84492 D28 1.35500 0.00557 0.00000 0.04657 0.04538 1.40037 D29 -1.79693 0.00458 0.00000 0.02457 0.02385 -1.77308 D30 -0.10266 0.00079 0.00000 0.03581 0.03497 -0.06769 D31 -1.98270 -0.00088 0.00000 -0.04104 -0.04099 -2.02369 D32 2.14407 -0.00045 0.00000 -0.04157 -0.04187 2.10220 D33 0.15764 0.00047 0.00000 -0.04877 -0.04954 0.10810 D34 -1.98912 0.00408 0.00000 -0.06458 -0.06425 -2.05337 D35 2.19658 0.00231 0.00000 -0.06666 -0.06635 2.13023 D36 0.18144 0.00035 0.00000 -0.05733 -0.05777 0.12367 D37 0.10164 -0.00334 0.00000 0.03361 0.03340 0.13504 D38 1.63129 -0.00122 0.00000 0.02158 0.02163 1.65292 D39 -1.55605 0.00277 0.00000 -0.00604 -0.00597 -1.56203 D40 1.83064 -0.00678 0.00000 0.09215 0.09150 1.92214 D41 -2.92289 -0.00466 0.00000 0.08012 0.07973 -2.84316 D42 0.17295 -0.00067 0.00000 0.05250 0.05213 0.22508 D43 -1.39956 0.00018 0.00000 0.03066 0.03038 -1.36918 D44 0.13009 0.00230 0.00000 0.01864 0.01861 0.14870 D45 -3.05725 0.00629 0.00000 -0.00899 -0.00900 -3.06625 D46 0.19006 -0.00046 0.00000 0.02789 0.02756 0.21762 D47 -1.70579 0.00319 0.00000 0.00040 -0.00083 -1.70662 D48 1.51882 -0.00346 0.00000 0.05835 0.05717 1.57599 D49 -0.09567 0.00065 0.00000 0.03105 0.03103 -0.06465 D50 1.70009 -0.00446 0.00000 0.02265 0.02254 1.72263 D51 -1.48462 -0.00070 0.00000 -0.00343 -0.00355 -1.48817 Item Value Threshold Converged? Maximum Force 0.036356 0.000450 NO RMS Force 0.007470 0.000300 NO Maximum Displacement 0.135654 0.001800 NO RMS Displacement 0.032525 0.001200 NO Predicted change in Energy=-8.582081D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.609715 0.701916 0.096994 2 6 0 -1.399575 -0.402546 0.043114 3 1 0 -1.055155 1.659482 -0.168275 4 1 0 -1.065824 -1.358326 0.412723 5 1 0 -2.458071 -0.320096 -0.183971 6 6 0 0.822347 0.676221 0.259076 7 6 0 1.571397 -0.447579 0.187436 8 1 0 1.323865 1.640669 0.334549 9 1 0 2.656894 -0.423923 0.199461 10 1 0 1.119243 -1.431217 0.145489 11 6 0 -0.677024 -1.688942 -1.427897 12 6 0 0.657997 -1.579353 -1.554263 13 1 0 -1.380848 -0.924140 -1.729992 14 1 0 -1.134171 -2.628320 -1.132834 15 1 0 1.302151 -2.457494 -1.499335 16 1 0 1.170933 -0.655125 -1.778974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358904 0.000000 3 H 1.088906 2.101255 0.000000 4 H 2.133617 1.077736 3.073246 0.000000 5 H 2.130697 1.085716 2.426345 1.836387 0.000000 6 C 1.441434 2.479378 2.162047 2.779961 3.456889 7 C 2.467138 2.974816 3.386003 2.799133 4.048556 8 H 2.162504 3.417132 2.431651 3.835453 4.291446 9 H 3.456697 4.059537 4.272601 3.844115 5.130368 10 H 2.746253 2.722698 3.791949 2.202554 3.760360 11 C 2.836552 2.083450 3.597440 1.910066 2.567727 12 C 3.088355 2.858337 3.917385 2.624775 3.629505 13 H 2.564484 1.848327 3.036468 2.208842 1.978751 14 H 3.588594 2.531276 4.395664 2.001574 2.825057 15 H 4.023105 3.728442 4.927282 3.235960 4.520832 16 H 2.920877 3.160904 3.592663 3.209534 3.978184 6 7 8 9 10 6 C 0.000000 7 C 1.352455 0.000000 8 H 1.089668 2.108007 0.000000 9 H 2.139961 1.085822 2.461250 0.000000 10 H 2.131278 1.083396 3.084493 1.839002 0.000000 11 C 3.269249 3.034086 4.265686 3.919640 2.401778 12 C 2.898762 2.269080 3.792035 2.899337 1.767441 13 H 3.372182 3.552378 4.260991 4.502929 3.166230 14 H 4.084773 3.717370 5.139983 4.583291 2.853952 15 H 3.625244 2.637697 4.489826 2.976012 1.947343 16 H 2.459195 2.017477 3.124266 2.485104 2.075705 11 12 13 14 15 11 C 0.000000 12 C 1.345458 0.000000 13 H 1.082383 2.148738 0.000000 14 H 1.085577 2.118915 1.822547 0.000000 15 H 2.124360 1.090450 3.098848 2.469650 0.000000 16 H 2.146387 1.080647 2.566390 3.102338 1.828647 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.962607 -1.102007 -0.212000 2 6 0 0.196414 -1.471762 0.393451 3 1 0 -1.390824 -1.780181 -0.948497 4 1 0 0.608108 -0.916002 1.219983 5 1 0 0.638737 -2.444854 0.203128 6 6 0 -1.549147 0.211663 -0.122702 7 6 0 -0.924310 1.283785 0.415135 8 1 0 -2.508110 0.354470 -0.620067 9 1 0 -1.342699 2.284602 0.366927 10 1 0 0.013505 1.187383 0.948949 11 6 0 1.701935 -0.132262 -0.135614 12 6 0 1.201223 1.096812 -0.356796 13 1 0 1.534376 -0.982477 -0.784160 14 1 0 2.427885 -0.305292 0.652759 15 1 0 1.608926 1.970361 0.152882 16 1 0 0.429052 1.314619 -1.080751 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5381683 3.6799317 2.2572642 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7251623055 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.33D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\TS 631G OPT guess1_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.000787 0.001601 -0.008599 Ang= 1.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.484144344 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007990015 0.010268463 0.005612965 2 6 -0.003307202 0.011733863 0.031528305 3 1 0.000083427 0.000975642 0.002739086 4 1 -0.006475004 0.005571459 0.020523704 5 1 -0.001106287 -0.000290264 0.001673295 6 6 -0.009000727 0.008863979 0.003191711 7 6 0.005765663 -0.000429393 0.031085025 8 1 0.000242511 -0.000052328 -0.002864223 9 1 0.001030663 0.000633835 -0.001843863 10 1 0.007750094 0.005438423 0.025339061 11 6 -0.012142586 -0.012297336 -0.034319504 12 6 0.011516451 -0.008996326 -0.038348916 13 1 0.006544958 -0.011595842 -0.020447922 14 1 0.000188439 -0.004295939 -0.003680667 15 1 -0.002250933 0.000881379 0.001293912 16 1 -0.006829483 -0.006409615 -0.021481969 ------------------------------------------------------------------- Cartesian Forces: Max 0.038348916 RMS 0.012997905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032245110 RMS 0.006554802 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- 0.00086 0.00757 0.01095 0.01191 0.01198 Eigenvalues --- 0.01364 0.01524 0.01558 0.01803 0.01973 Eigenvalues --- 0.02096 0.02264 0.02282 0.02824 0.03084 Eigenvalues --- 0.03948 0.04169 0.04759 0.05285 0.06221 Eigenvalues --- 0.07173 0.07716 0.08345 0.09495 0.10264 Eigenvalues --- 0.12773 0.13005 0.16168 0.24512 0.25607 Eigenvalues --- 0.27283 0.29087 0.31575 0.32648 0.33552 Eigenvalues --- 0.35247 0.35286 0.36327 0.36340 0.56231 Eigenvalues --- 0.57427 0.62872 Eigenvectors required to have negative eigenvalues: D40 D4 A10 A33 D41 1 -0.27914 -0.26278 0.22485 0.21019 -0.20386 A8 A21 A11 A29 A20 1 -0.20208 0.19917 0.19223 -0.18691 -0.18070 RFO step: Lambda0=2.724415217D-03 Lambda=-4.15528788D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.279 Iteration 1 RMS(Cart)= 0.02499826 RMS(Int)= 0.00084677 Iteration 2 RMS(Cart)= 0.00080760 RMS(Int)= 0.00047206 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00047206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56796 0.01079 0.00000 0.01097 0.01106 2.57902 R2 2.05773 0.00016 0.00000 -0.00003 -0.00003 2.05770 R3 2.72392 -0.00502 0.00000 -0.01593 -0.01614 2.70778 R4 2.03663 0.00331 0.00000 -0.00346 -0.00328 2.03335 R5 2.05171 0.00071 0.00000 0.00017 0.00017 2.05187 R6 3.49283 0.03225 0.00000 0.12352 0.12354 3.61637 R7 3.60950 0.02165 0.00000 0.11098 0.11095 3.72045 R8 3.78243 0.01223 0.00000 0.07510 0.07542 3.85785 R9 2.55577 0.01022 0.00000 0.00699 0.00664 2.56241 R10 2.05917 -0.00013 0.00000 -0.00032 -0.00032 2.05885 R11 2.05191 0.00102 0.00000 -0.00026 -0.00026 2.05165 R12 2.04732 0.00174 0.00000 -0.00658 -0.00634 2.04098 R13 3.81248 0.03023 0.00000 0.09211 0.09164 3.90412 R14 3.33998 0.02948 0.00000 0.10910 0.10943 3.44941 R15 2.54255 0.01300 0.00000 0.01337 0.01359 2.55614 R16 2.04541 -0.00245 0.00000 -0.00697 -0.00644 2.03897 R17 2.05144 -0.00228 0.00000 -0.00032 -0.00088 2.05056 R18 2.06065 -0.00197 0.00000 -0.00293 -0.00293 2.05772 R19 2.04213 -0.00211 0.00000 -0.00660 -0.00691 2.03522 A1 2.05703 0.00100 0.00000 -0.00036 -0.00035 2.05667 A2 2.17419 -0.00093 0.00000 -0.00868 -0.00908 2.16511 A3 2.03698 -0.00022 0.00000 0.00367 0.00359 2.04057 A4 2.12609 0.00386 0.00000 0.00434 0.00303 2.12912 A5 2.10976 -0.00161 0.00000 -0.01120 -0.01167 2.09809 A6 1.83538 0.00409 0.00000 0.02427 0.02371 1.85909 A7 2.02750 -0.00220 0.00000 -0.00656 -0.00713 2.02037 A8 1.64646 -0.00806 0.00000 0.05470 0.05395 1.70040 A9 1.40064 0.00295 0.00000 -0.02106 -0.02025 1.38039 A10 1.45661 0.00622 0.00000 -0.06187 -0.06164 1.39497 A11 1.86221 0.00418 0.00000 -0.05707 -0.05713 1.80508 A12 2.16410 0.00112 0.00000 -0.01164 -0.01242 2.15168 A13 2.03674 -0.00059 0.00000 0.00753 0.00782 2.04456 A14 2.07625 -0.00055 0.00000 0.00175 0.00197 2.07823 A15 2.13529 -0.00179 0.00000 0.00405 0.00406 2.13935 A16 2.12390 0.00208 0.00000 -0.00491 -0.00595 2.11795 A17 1.59797 0.00586 0.00000 -0.00272 -0.00259 1.59538 A18 2.02354 -0.00031 0.00000 0.00012 0.00088 2.02442 A19 1.78388 -0.00153 0.00000 -0.03264 -0.03306 1.75082 A20 1.35515 -0.00361 0.00000 0.05775 0.05798 1.41313 A21 1.79491 0.00288 0.00000 -0.06427 -0.06439 1.73052 A22 1.85290 -0.00129 0.00000 -0.00484 -0.00501 1.84790 A23 1.58508 -0.00076 0.00000 0.05977 0.05922 1.64431 A24 2.16693 -0.00082 0.00000 0.01157 0.01113 2.17805 A25 2.11047 0.00197 0.00000 -0.01385 -0.01497 2.09550 A26 1.99705 -0.00045 0.00000 -0.00476 -0.00465 1.99240 A27 1.74716 -0.00154 0.00000 -0.02730 -0.02701 1.72014 A28 1.43528 0.00202 0.00000 -0.00502 -0.00507 1.43020 A29 1.57522 -0.00261 0.00000 0.05736 0.05722 1.63244 A30 2.11276 0.00117 0.00000 -0.00241 -0.00262 2.11014 A31 2.16538 -0.00259 0.00000 -0.00202 -0.00183 2.16355 A32 2.00294 0.00160 0.00000 0.00278 0.00245 2.00539 A33 1.50900 0.00278 0.00000 -0.06812 -0.06780 1.44120 A34 1.55032 0.00335 0.00000 -0.04717 -0.04759 1.50273 D1 -3.00001 -0.00155 0.00000 0.05202 0.05214 -2.94786 D2 -0.07929 -0.00157 0.00000 -0.02258 -0.02257 -0.10186 D3 1.44910 0.00395 0.00000 -0.03616 -0.03594 1.41316 D4 0.33332 -0.00062 0.00000 0.08553 0.08543 0.41875 D5 -3.02915 -0.00065 0.00000 0.01093 0.01072 -3.01843 D6 -1.50076 0.00487 0.00000 -0.00266 -0.00265 -1.50341 D7 0.17060 -0.00280 0.00000 -0.02384 -0.02345 0.14716 D8 -3.09095 -0.00304 0.00000 -0.04685 -0.04658 -3.13753 D9 -2.78125 -0.00201 0.00000 0.00970 0.00994 -2.77131 D10 0.24038 -0.00225 0.00000 -0.01331 -0.01319 0.22719 D11 -1.71419 -0.00217 0.00000 -0.05283 -0.05333 -1.76752 D12 -2.10540 0.00002 0.00000 -0.02542 -0.02656 -2.13196 D13 1.63846 -0.00217 0.00000 0.01909 0.01889 1.65735 D14 1.24725 0.00002 0.00000 0.04651 0.04566 1.29292 D15 0.22022 -0.00154 0.00000 0.01601 0.01591 0.23614 D16 -0.17098 0.00065 0.00000 0.04343 0.04268 -0.12830 D17 1.78142 0.00186 0.00000 -0.01040 -0.00994 1.77148 D18 -0.39381 -0.00035 0.00000 -0.04271 -0.04388 -0.43769 D19 -2.41544 0.00064 0.00000 -0.02760 -0.02782 -2.44326 D20 1.81915 -0.00311 0.00000 -0.00960 -0.01022 1.80892 D21 -0.38117 -0.00166 0.00000 -0.04288 -0.04411 -0.42527 D22 3.01589 0.00058 0.00000 -0.02000 -0.02017 2.99572 D23 -0.15962 -0.00027 0.00000 -0.04694 -0.04679 -0.20641 D24 1.17418 -0.00110 0.00000 0.02017 0.02046 1.19464 D25 -0.00321 0.00083 0.00000 0.00315 0.00304 -0.00017 D26 3.10447 -0.00002 0.00000 -0.02378 -0.02358 3.08089 D27 -1.84492 -0.00086 0.00000 0.04333 0.04367 -1.80125 D28 1.40037 0.00448 0.00000 0.05380 0.05285 1.45322 D29 -1.77308 0.00365 0.00000 0.02857 0.02796 -1.74512 D30 -0.06769 0.00031 0.00000 0.01855 0.01787 -0.04982 D31 -2.02369 -0.00061 0.00000 -0.01361 -0.01390 -2.03759 D32 2.10220 -0.00011 0.00000 -0.01130 -0.01203 2.09016 D33 0.10810 0.00049 0.00000 -0.02410 -0.02448 0.08362 D34 -2.05337 0.00386 0.00000 -0.03602 -0.03573 -2.08910 D35 2.13023 0.00233 0.00000 -0.03440 -0.03428 2.09595 D36 0.12367 0.00044 0.00000 -0.02900 -0.02901 0.09466 D37 0.13504 -0.00342 0.00000 0.00348 0.00327 0.13831 D38 1.65292 -0.00178 0.00000 -0.01898 -0.01898 1.63394 D39 -1.56203 0.00158 0.00000 -0.04765 -0.04785 -1.60987 D40 1.92214 -0.00574 0.00000 0.08196 0.08182 2.00397 D41 -2.84316 -0.00411 0.00000 0.05950 0.05958 -2.78358 D42 0.22508 -0.00075 0.00000 0.03083 0.03071 0.25578 D43 -1.36918 0.00014 0.00000 0.02144 0.02123 -1.34795 D44 0.14870 0.00177 0.00000 -0.00102 -0.00101 0.14769 D45 -3.06625 0.00513 0.00000 -0.02969 -0.02988 -3.09613 D46 0.21762 -0.00065 0.00000 0.01483 0.01479 0.23241 D47 -1.70662 0.00172 0.00000 -0.02579 -0.02718 -1.73380 D48 1.57599 -0.00401 0.00000 0.03203 0.03115 1.60714 D49 -0.06465 0.00027 0.00000 0.01586 0.01573 -0.04892 D50 1.72263 -0.00381 0.00000 0.02210 0.02241 1.74504 D51 -1.48817 -0.00064 0.00000 -0.00513 -0.00508 -1.49324 Item Value Threshold Converged? Maximum Force 0.032245 0.000450 NO RMS Force 0.006555 0.000300 NO Maximum Displacement 0.114564 0.001800 NO RMS Displacement 0.025242 0.001200 NO Predicted change in Energy=-9.901295D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.602311 0.705026 0.114289 2 6 0 -1.383082 -0.412177 0.044883 3 1 0 -1.051359 1.657285 -0.163634 4 1 0 -1.071333 -1.352479 0.464914 5 1 0 -2.440358 -0.326322 -0.186998 6 6 0 0.821968 0.680149 0.269201 7 6 0 1.558523 -0.456073 0.197524 8 1 0 1.333784 1.640826 0.315532 9 1 0 2.644102 -0.449098 0.184100 10 1 0 1.091534 -1.429898 0.205953 11 6 0 -0.679382 -1.677945 -1.436805 12 6 0 0.662280 -1.561345 -1.563331 13 1 0 -1.396432 -0.953485 -1.790616 14 1 0 -1.116551 -2.623232 -1.132211 15 1 0 1.308248 -2.435482 -1.497686 16 1 0 1.164813 -0.644525 -1.821813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364758 0.000000 3 H 1.088890 2.106228 0.000000 4 H 2.139216 1.076002 3.074760 0.000000 5 H 2.129054 1.085805 2.421686 1.830906 0.000000 6 C 1.432895 2.470980 2.156732 2.784684 3.444397 7 C 2.454441 2.945890 3.377603 2.791268 4.019420 8 H 2.159788 3.416055 2.432854 3.842756 4.285598 9 H 3.446168 4.029759 4.267810 3.833980 5.099462 10 H 2.726796 2.680564 3.776147 2.179689 3.721095 11 C 2.844360 2.071898 3.589302 1.968778 2.547535 12 C 3.090313 2.844371 3.905802 2.676344 3.611916 13 H 2.647631 1.913701 3.095524 2.313504 2.013630 14 H 3.591032 2.518998 4.389216 2.041487 2.814549 15 H 4.013913 3.703585 4.908991 3.269113 4.496500 16 H 2.948306 3.167067 3.599904 3.275770 3.971288 6 7 8 9 10 6 C 0.000000 7 C 1.355969 0.000000 8 H 1.089496 2.112207 0.000000 9 H 2.145370 1.085685 2.470220 0.000000 10 H 2.128137 1.080040 3.082213 1.836550 0.000000 11 C 3.274922 3.028568 4.258845 3.896530 2.428235 12 C 2.899649 2.263954 3.772922 2.866745 1.825350 13 H 3.439899 3.596092 4.315134 4.525464 3.225404 14 H 4.078497 3.690636 5.126625 4.538947 2.844357 15 H 3.614626 2.618098 4.461469 2.925514 1.990113 16 H 2.498928 2.065973 3.133628 2.500035 2.175780 11 12 13 14 15 11 C 0.000000 12 C 1.352650 0.000000 13 H 1.078974 2.158576 0.000000 14 H 1.085109 2.116059 1.816559 0.000000 15 H 2.127968 1.088899 3.097971 2.459364 0.000000 16 H 2.148778 1.076992 2.580001 3.097653 1.825695 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982778 -1.088747 -0.213417 2 6 0 0.181966 -1.457288 0.394953 3 1 0 -1.398965 -1.759368 -0.963577 4 1 0 0.560399 -0.942751 1.260875 5 1 0 0.615811 -2.433145 0.198862 6 6 0 -1.550931 0.224066 -0.130274 7 6 0 -0.906350 1.280036 0.424787 8 1 0 -2.488886 0.394089 -0.657847 9 1 0 -1.287784 2.294766 0.365271 10 1 0 -0.003930 1.146769 1.003029 11 6 0 1.702185 -0.153204 -0.135201 12 6 0 1.208161 1.085697 -0.360425 13 1 0 1.595426 -0.990229 -0.807643 14 1 0 2.411575 -0.317580 0.669290 15 1 0 1.610489 1.951808 0.162724 16 1 0 0.472349 1.312279 -1.113521 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5661078 3.6607810 2.2689124 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6081350911 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\TS 631G OPT guess1_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.001064 0.001799 0.005020 Ang= -0.62 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.494308676 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0083 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006645977 0.008237108 0.003108253 2 6 -0.003778032 0.009242373 0.026597471 3 1 -0.000076204 0.001006874 0.003041765 4 1 -0.005022860 0.004036148 0.018725972 5 1 -0.001092818 -0.000466099 0.001925148 6 6 -0.007484243 0.008302629 0.002011094 7 6 0.004512488 -0.002010645 0.026380491 8 1 0.000142691 -0.000075645 -0.002569503 9 1 0.000787325 0.000545922 -0.001279945 10 1 0.006872851 0.003351208 0.023090837 11 6 -0.009805107 -0.009415773 -0.027201957 12 6 0.009767171 -0.007093839 -0.032536936 13 1 0.005636406 -0.008103934 -0.019182836 14 1 -0.000364837 -0.004210422 -0.003170197 15 1 -0.001693027 0.000532653 0.001326213 16 1 -0.005047782 -0.003878560 -0.020265869 ------------------------------------------------------------------- Cartesian Forces: Max 0.032536936 RMS 0.011053964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027209474 RMS 0.005541806 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00429 0.00759 0.01090 0.01187 0.01193 Eigenvalues --- 0.01388 0.01522 0.01558 0.01797 0.01970 Eigenvalues --- 0.02055 0.02241 0.02276 0.02809 0.03073 Eigenvalues --- 0.03809 0.04126 0.04723 0.05356 0.06166 Eigenvalues --- 0.07152 0.07678 0.08240 0.09373 0.10205 Eigenvalues --- 0.12679 0.12950 0.16098 0.24169 0.25392 Eigenvalues --- 0.27135 0.29066 0.31457 0.32581 0.33551 Eigenvalues --- 0.35245 0.35284 0.36325 0.36339 0.56129 Eigenvalues --- 0.57365 0.62701 Eigenvectors required to have negative eigenvalues: D40 D4 A21 A33 A10 1 -0.29267 -0.24782 0.22468 0.22384 0.22165 A29 A8 A23 A20 D41 1 -0.21405 -0.20420 -0.20363 -0.20345 -0.20183 RFO step: Lambda0=3.426230167D-04 Lambda=-3.34841660D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.487 Iteration 1 RMS(Cart)= 0.03448591 RMS(Int)= 0.00062111 Iteration 2 RMS(Cart)= 0.00059131 RMS(Int)= 0.00027682 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00027682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57902 0.00923 0.00000 -0.00587 -0.00569 2.57333 R2 2.05770 0.00013 0.00000 0.00057 0.00057 2.05828 R3 2.70778 -0.00360 0.00000 0.00802 0.00802 2.71580 R4 2.03335 0.00274 0.00000 -0.00424 -0.00394 2.02941 R5 2.05187 0.00061 0.00000 0.00072 0.00072 2.05259 R6 3.61637 0.02721 0.00000 0.14380 0.14383 3.76020 R7 3.72045 0.01862 0.00000 0.10254 0.10258 3.82304 R8 3.85785 0.01031 0.00000 0.06363 0.06381 3.92166 R9 2.56241 0.00953 0.00000 -0.00078 -0.00098 2.56143 R10 2.05885 -0.00011 0.00000 0.00042 0.00042 2.05927 R11 2.05165 0.00081 0.00000 0.00077 0.00077 2.05241 R12 2.04098 0.00114 0.00000 -0.00214 -0.00238 2.03860 R13 3.90412 0.02585 0.00000 0.13216 0.13212 4.03624 R14 3.44941 0.02555 0.00000 0.14075 0.14070 3.59011 R15 2.55614 0.01126 0.00000 -0.00218 -0.00219 2.55395 R16 2.03897 -0.00144 0.00000 0.00002 -0.00042 2.03855 R17 2.05056 -0.00102 0.00000 0.00194 0.00196 2.05252 R18 2.05772 -0.00135 0.00000 -0.00218 -0.00218 2.05554 R19 2.03522 -0.00106 0.00000 -0.00353 -0.00346 2.03176 A1 2.05667 0.00086 0.00000 0.00183 0.00169 2.05837 A2 2.16511 -0.00070 0.00000 0.00740 0.00745 2.17256 A3 2.04057 -0.00023 0.00000 -0.00549 -0.00559 2.03498 A4 2.12912 0.00319 0.00000 0.01343 0.01257 2.14169 A5 2.09809 -0.00117 0.00000 -0.00235 -0.00245 2.09564 A6 1.85909 0.00236 0.00000 -0.02116 -0.02069 1.83840 A7 2.02037 -0.00194 0.00000 -0.00326 -0.00275 2.01762 A8 1.70040 -0.00624 0.00000 -0.04884 -0.04895 1.65145 A9 1.38039 0.00296 0.00000 0.04547 0.04516 1.42555 A10 1.39497 0.00491 0.00000 0.05416 0.05426 1.44923 A11 1.80508 0.00323 0.00000 0.03911 0.03936 1.84445 A12 2.15168 0.00117 0.00000 0.01507 0.01472 2.16640 A13 2.04456 -0.00065 0.00000 -0.00837 -0.00828 2.03628 A14 2.07823 -0.00051 0.00000 -0.00449 -0.00438 2.07385 A15 2.13935 -0.00135 0.00000 -0.00802 -0.00786 2.13148 A16 2.11795 0.00149 0.00000 0.00248 0.00228 2.12023 A17 1.59538 0.00425 0.00000 0.01386 0.01391 1.60929 A18 2.02442 -0.00019 0.00000 0.00603 0.00603 2.03046 A19 1.75082 -0.00138 0.00000 0.00621 0.00634 1.75715 A20 1.41313 -0.00216 0.00000 -0.02883 -0.02891 1.38422 A21 1.73052 0.00176 0.00000 0.03174 0.03168 1.76220 A22 1.84790 -0.00061 0.00000 0.00482 0.00501 1.85291 A23 1.64431 -0.00024 0.00000 -0.02720 -0.02756 1.61675 A24 2.17805 -0.00080 0.00000 -0.00756 -0.00770 2.17035 A25 2.09550 0.00175 0.00000 0.01057 0.01046 2.10596 A26 1.99240 -0.00023 0.00000 0.00444 0.00391 1.99630 A27 1.72014 -0.00117 0.00000 0.00401 0.00346 1.72360 A28 1.43020 0.00135 0.00000 0.00973 0.00985 1.44006 A29 1.63244 -0.00166 0.00000 -0.03590 -0.03576 1.59668 A30 2.11014 0.00110 0.00000 0.00566 0.00570 2.11584 A31 2.16355 -0.00228 0.00000 -0.01231 -0.01270 2.15086 A32 2.00539 0.00138 0.00000 0.00906 0.00906 2.01446 A33 1.44120 0.00192 0.00000 0.03561 0.03537 1.47658 A34 1.50273 0.00204 0.00000 0.03214 0.03210 1.53483 D1 -2.94786 -0.00099 0.00000 -0.02700 -0.02708 -2.97494 D2 -0.10186 -0.00101 0.00000 0.00412 0.00420 -0.09766 D3 1.41316 0.00354 0.00000 0.04548 0.04531 1.45847 D4 0.41875 -0.00056 0.00000 -0.04613 -0.04623 0.37252 D5 -3.01843 -0.00057 0.00000 -0.01501 -0.01496 -3.03339 D6 -1.50341 0.00398 0.00000 0.02635 0.02616 -1.47726 D7 0.14716 -0.00240 0.00000 -0.01235 -0.01251 0.13465 D8 -3.13753 -0.00238 0.00000 0.00521 0.00507 -3.13246 D9 -2.77131 -0.00210 0.00000 -0.03216 -0.03227 -2.80358 D10 0.22719 -0.00208 0.00000 -0.01461 -0.01469 0.21250 D11 -1.76752 -0.00128 0.00000 0.03632 0.03676 -1.73076 D12 -2.13196 0.00025 0.00000 0.03572 0.03582 -2.09614 D13 1.65735 -0.00134 0.00000 0.00651 0.00688 1.66423 D14 1.29292 0.00019 0.00000 0.00590 0.00593 1.29885 D15 0.23614 -0.00160 0.00000 -0.02098 -0.02011 0.21602 D16 -0.12830 -0.00007 0.00000 -0.02159 -0.02106 -0.14936 D17 1.77148 0.00169 0.00000 0.00966 0.01097 1.78245 D18 -0.43769 0.00015 0.00000 0.02559 0.02531 -0.41238 D19 -2.44326 0.00102 0.00000 0.01903 0.01968 -2.42358 D20 1.80892 -0.00224 0.00000 0.00145 0.00166 1.81058 D21 -0.42527 -0.00107 0.00000 0.01952 0.01975 -0.40553 D22 2.99572 0.00069 0.00000 0.02026 0.02029 3.01601 D23 -0.20641 -0.00020 0.00000 0.03057 0.03057 -0.17584 D24 1.19464 -0.00024 0.00000 0.00505 0.00499 1.19963 D25 -0.00017 0.00067 0.00000 0.00265 0.00262 0.00245 D26 3.08089 -0.00022 0.00000 0.01295 0.01290 3.09378 D27 -1.80125 -0.00026 0.00000 -0.01257 -0.01268 -1.81393 D28 1.45322 0.00349 0.00000 -0.00618 -0.00615 1.44707 D29 -1.74512 0.00262 0.00000 0.00302 0.00311 -1.74202 D30 -0.04982 0.00008 0.00000 -0.00424 -0.00419 -0.05401 D31 -2.03759 -0.00044 0.00000 0.00796 0.00845 -2.02914 D32 2.09016 0.00015 0.00000 0.01202 0.01216 2.10232 D33 0.08362 0.00049 0.00000 0.01008 0.01022 0.09384 D34 -2.08910 0.00342 0.00000 0.03088 0.03109 -2.05802 D35 2.09595 0.00209 0.00000 0.02455 0.02460 2.12055 D36 0.09466 0.00048 0.00000 0.01081 0.01094 0.10561 D37 0.13831 -0.00286 0.00000 -0.02298 -0.02273 0.11558 D38 1.63394 -0.00186 0.00000 -0.00863 -0.00849 1.62545 D39 -1.60987 0.00065 0.00000 0.02192 0.02205 -1.58783 D40 2.00397 -0.00408 0.00000 -0.05879 -0.05868 1.94529 D41 -2.78358 -0.00308 0.00000 -0.04444 -0.04444 -2.82802 D42 0.25578 -0.00056 0.00000 -0.01389 -0.01390 0.24189 D43 -1.34795 0.00027 0.00000 -0.01316 -0.01297 -1.36092 D44 0.14769 0.00127 0.00000 0.00119 0.00128 0.14896 D45 -3.09613 0.00378 0.00000 0.03174 0.03181 -3.06432 D46 0.23241 -0.00075 0.00000 -0.01893 -0.01850 0.21392 D47 -1.73380 0.00050 0.00000 -0.00095 -0.00099 -1.73479 D48 1.60714 -0.00384 0.00000 -0.04496 -0.04496 1.56218 D49 -0.04892 0.00007 0.00000 -0.00351 -0.00341 -0.05233 D50 1.74504 -0.00303 0.00000 -0.02655 -0.02623 1.71881 D51 -1.49324 -0.00065 0.00000 0.00225 0.00259 -1.49065 Item Value Threshold Converged? Maximum Force 0.027209 0.000450 NO RMS Force 0.005542 0.000300 NO Maximum Displacement 0.107258 0.001800 NO RMS Displacement 0.034681 0.001200 NO Predicted change in Energy=-1.386948D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.610657 0.718637 0.134013 2 6 0 -1.399287 -0.390135 0.078782 3 1 0 -1.058085 1.676600 -0.127634 4 1 0 -1.086625 -1.344239 0.459870 5 1 0 -2.460752 -0.293180 -0.130240 6 6 0 0.819235 0.693721 0.275970 7 6 0 1.569224 -0.434040 0.221938 8 1 0 1.323780 1.658811 0.314993 9 1 0 2.654947 -0.406001 0.218586 10 1 0 1.115760 -1.412877 0.226003 11 6 0 -0.672344 -1.709691 -1.486305 12 6 0 0.669951 -1.612294 -1.609956 13 1 0 -1.370898 -0.961587 -1.826997 14 1 0 -1.132778 -2.638351 -1.161803 15 1 0 1.309284 -2.488043 -1.523339 16 1 0 1.173689 -0.696104 -1.860580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361750 0.000000 3 H 1.089195 2.104856 0.000000 4 H 2.142005 1.073918 3.077571 0.000000 5 H 2.125196 1.086186 2.418164 1.827890 0.000000 6 C 1.437137 2.476988 2.157146 2.796320 3.449246 7 C 2.467442 2.972285 3.388178 2.817553 4.047787 8 H 2.158408 3.416001 2.422708 3.853485 4.281493 9 H 3.454871 4.056675 4.271265 3.864954 5.128820 10 H 2.744508 2.719032 3.794144 2.215830 3.764581 11 C 2.919934 2.172366 3.669026 2.023063 2.654020 12 C 3.180349 2.937219 4.000026 2.727928 3.705526 13 H 2.691966 1.989814 3.153683 2.336021 2.124508 14 H 3.636086 2.581580 4.437780 2.075255 2.885735 15 H 4.088493 3.782111 4.989657 3.313878 4.579445 16 H 3.027174 3.236503 3.689667 3.303573 4.045441 6 7 8 9 10 6 C 0.000000 7 C 1.355451 0.000000 8 H 1.089718 2.109248 0.000000 9 H 2.140683 1.086091 2.458607 0.000000 10 H 2.127952 1.078781 3.080009 1.839280 0.000000 11 C 3.332689 3.093543 4.309987 3.959436 2.493475 12 C 2.982735 2.356440 3.851369 2.956167 1.899805 13 H 3.458207 3.622258 4.326187 4.549782 3.256062 14 H 4.120711 3.751605 5.165385 4.608224 2.912683 15 H 3.687992 2.707857 4.536085 3.029854 2.062434 16 H 2.573344 2.135886 3.209559 2.569284 2.207023 11 12 13 14 15 11 C 0.000000 12 C 1.351492 0.000000 13 H 1.078753 2.153042 0.000000 14 H 1.086145 2.122137 1.819539 0.000000 15 H 2.129331 1.087743 3.099298 2.473250 0.000000 16 H 2.138991 1.075160 2.558620 3.095223 1.828431 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.099075 -1.004223 -0.224747 2 6 0 0.005723 -1.495757 0.401495 3 1 0 -1.580942 -1.629628 -0.975091 4 1 0 0.452419 -1.015833 1.252045 5 1 0 0.328098 -2.516160 0.215347 6 6 0 -1.536774 0.362535 -0.148889 7 6 0 -0.823207 1.358448 0.430963 8 1 0 -2.445354 0.616157 -0.694456 9 1 0 -1.129256 2.398790 0.370838 10 1 0 0.058239 1.152021 1.017655 11 6 0 1.731145 -0.291226 -0.138130 12 6 0 1.371494 0.994821 -0.346131 13 1 0 1.524079 -1.099428 -0.821973 14 1 0 2.393719 -0.555568 0.680912 15 1 0 1.837764 1.807282 0.206757 16 1 0 0.665395 1.294779 -1.099402 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4778996 3.4851715 2.1843293 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9122219429 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.37D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\TS 631G OPT guess1_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998899 -0.003275 0.005778 0.046442 Ang= -5.38 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.509257545 A.U. after 13 cycles NFock= 13 Conv=0.10D-07 -V/T= 2.0086 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001749173 0.002143098 0.001050914 2 6 -0.004538272 0.015983915 0.025674029 3 1 -0.000143094 0.000547319 0.002313833 4 1 -0.001934604 0.001631858 0.014975231 5 1 -0.000746704 -0.000878956 -0.000124002 6 6 -0.001277949 0.004396922 0.001974063 7 6 0.003040888 0.003493542 0.023009788 8 1 0.000278831 -0.000167599 -0.002106181 9 1 0.000576463 0.000546805 -0.000784016 10 1 0.005191287 0.002254323 0.017731714 11 6 -0.001828602 -0.011618262 -0.026011679 12 6 -0.001414798 -0.008290425 -0.026113652 13 1 0.004243100 -0.004840827 -0.013252003 14 1 0.000136610 -0.003924152 -0.003938405 15 1 -0.000812463 0.000264784 0.003420937 16 1 -0.002519865 -0.001542345 -0.017820570 ------------------------------------------------------------------- Cartesian Forces: Max 0.026113652 RMS 0.009425123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022419644 RMS 0.004492618 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00725 0.00750 0.01093 0.01186 0.01196 Eigenvalues --- 0.01428 0.01518 0.01569 0.01690 0.01881 Eigenvalues --- 0.01990 0.02238 0.02292 0.02875 0.02963 Eigenvalues --- 0.03686 0.04117 0.04392 0.04776 0.06153 Eigenvalues --- 0.06855 0.07679 0.08298 0.09437 0.10177 Eigenvalues --- 0.12745 0.12990 0.16143 0.24263 0.25471 Eigenvalues --- 0.27174 0.29115 0.31565 0.32378 0.33548 Eigenvalues --- 0.35247 0.35283 0.36326 0.36338 0.56160 Eigenvalues --- 0.57426 0.62711 Eigenvectors required to have negative eigenvalues: D40 D4 D41 A10 A33 1 -0.30691 -0.26257 -0.24935 0.23287 0.22606 A8 A21 A23 A11 A29 1 -0.21517 0.21439 -0.20538 0.20096 -0.20032 RFO step: Lambda0=1.136778608D-02 Lambda=-2.97898811D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.355 Iteration 1 RMS(Cart)= 0.02569401 RMS(Int)= 0.00074911 Iteration 2 RMS(Cart)= 0.00079090 RMS(Int)= 0.00035706 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00035706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57333 0.00336 0.00000 0.00933 0.00928 2.58261 R2 2.05828 -0.00002 0.00000 -0.00024 -0.00024 2.05804 R3 2.71580 -0.00026 0.00000 -0.01156 -0.01175 2.70405 R4 2.02941 0.00530 0.00000 0.00599 0.00593 2.03535 R5 2.05259 0.00067 0.00000 0.00068 0.00068 2.05328 R6 3.76020 0.02242 0.00000 0.11749 0.11727 3.87747 R7 3.82304 0.01563 0.00000 0.09219 0.09249 3.91552 R8 3.92166 0.00945 0.00000 0.04875 0.04887 3.97053 R9 2.56143 0.00382 0.00000 0.00776 0.00760 2.56903 R10 2.05927 -0.00010 0.00000 -0.00062 -0.00062 2.05865 R11 2.05241 0.00059 0.00000 0.00017 0.00017 2.05259 R12 2.03860 0.00270 0.00000 -0.00345 -0.00325 2.03535 R13 4.03624 0.02195 0.00000 0.10470 0.10437 4.14061 R14 3.59011 0.02092 0.00000 0.10832 0.10857 3.69869 R15 2.55395 0.00314 0.00000 0.01087 0.01107 2.56502 R16 2.03855 0.00030 0.00000 -0.00288 -0.00249 2.03606 R17 2.05252 -0.00129 0.00000 -0.00010 -0.00043 2.05209 R18 2.05554 -0.00042 0.00000 -0.00085 -0.00085 2.05469 R19 2.03176 0.00232 0.00000 0.00257 0.00247 2.03422 A1 2.05837 0.00013 0.00000 0.00100 0.00111 2.05948 A2 2.17256 0.00009 0.00000 -0.01104 -0.01166 2.16090 A3 2.03498 -0.00026 0.00000 0.00482 0.00492 2.03990 A4 2.14169 0.00199 0.00000 -0.00256 -0.00377 2.13792 A5 2.09564 -0.00044 0.00000 -0.00210 -0.00228 2.09335 A6 1.83840 0.00236 0.00000 0.01995 0.01966 1.85806 A7 2.01762 -0.00120 0.00000 -0.00765 -0.00764 2.00998 A8 1.65145 -0.00587 0.00000 0.05386 0.05340 1.70485 A9 1.42555 0.00184 0.00000 -0.03018 -0.02962 1.39593 A10 1.44923 0.00455 0.00000 -0.06065 -0.06058 1.38866 A11 1.84445 0.00303 0.00000 -0.05860 -0.05864 1.78580 A12 2.16640 0.00015 0.00000 -0.01222 -0.01287 2.15353 A13 2.03628 0.00007 0.00000 0.00887 0.00909 2.04537 A14 2.07385 -0.00023 0.00000 0.00090 0.00109 2.07494 A15 2.13148 -0.00116 0.00000 0.00116 0.00105 2.13253 A16 2.12023 0.00123 0.00000 0.00105 0.00015 2.12038 A17 1.60929 0.00344 0.00000 -0.00021 -0.00009 1.60920 A18 2.03046 -0.00010 0.00000 -0.00365 -0.00314 2.02732 A19 1.75715 -0.00085 0.00000 -0.03422 -0.03450 1.72266 A20 1.38422 -0.00214 0.00000 0.06526 0.06531 1.44953 A21 1.76220 0.00224 0.00000 -0.07111 -0.07104 1.69116 A22 1.85291 -0.00089 0.00000 -0.00897 -0.00905 1.84385 A23 1.61675 -0.00080 0.00000 0.06807 0.06782 1.68457 A24 2.17035 -0.00078 0.00000 0.00512 0.00442 2.17477 A25 2.10596 0.00127 0.00000 -0.01060 -0.01135 2.09461 A26 1.99630 0.00009 0.00000 -0.00199 -0.00190 1.99441 A27 1.72360 -0.00040 0.00000 -0.02056 -0.02042 1.70318 A28 1.44006 0.00042 0.00000 -0.01836 -0.01840 1.42165 A29 1.59668 -0.00200 0.00000 0.06942 0.06929 1.66597 A30 2.11584 0.00044 0.00000 -0.00357 -0.00385 2.11199 A31 2.15086 -0.00118 0.00000 0.00136 0.00125 2.15211 A32 2.01446 0.00089 0.00000 0.00012 -0.00004 2.01442 A33 1.47658 0.00245 0.00000 -0.07106 -0.07078 1.40580 A34 1.53483 0.00187 0.00000 -0.06214 -0.06225 1.47258 D1 -2.97494 -0.00169 0.00000 0.04996 0.04989 -2.92505 D2 -0.09766 -0.00029 0.00000 -0.00768 -0.00779 -0.10545 D3 1.45847 0.00312 0.00000 -0.03255 -0.03233 1.42614 D4 0.37252 -0.00144 0.00000 0.08011 0.07989 0.45241 D5 -3.03339 -0.00005 0.00000 0.02247 0.02221 -3.01118 D6 -1.47726 0.00336 0.00000 -0.00240 -0.00233 -1.47958 D7 0.13465 -0.00177 0.00000 -0.02130 -0.02116 0.11349 D8 -3.13246 -0.00187 0.00000 -0.04410 -0.04400 3.10673 D9 -2.80358 -0.00157 0.00000 0.00886 0.00891 -2.79467 D10 0.21250 -0.00167 0.00000 -0.01394 -0.01392 0.19858 D11 -1.73076 -0.00054 0.00000 -0.05405 -0.05416 -1.78492 D12 -2.09614 0.00076 0.00000 -0.03587 -0.03650 -2.13264 D13 1.66423 -0.00196 0.00000 0.00047 0.00027 1.66450 D14 1.29885 -0.00065 0.00000 0.01865 0.01792 1.31677 D15 0.21602 -0.00119 0.00000 0.00865 0.00866 0.22468 D16 -0.14936 0.00011 0.00000 0.02683 0.02631 -0.12305 D17 1.78245 0.00103 0.00000 -0.00360 -0.00315 1.77930 D18 -0.41238 0.00050 0.00000 -0.02810 -0.02898 -0.44136 D19 -2.42358 0.00095 0.00000 -0.01310 -0.01308 -2.43666 D20 1.81058 -0.00176 0.00000 -0.00032 -0.00087 1.80971 D21 -0.40553 -0.00036 0.00000 -0.03041 -0.03147 -0.43700 D22 3.01601 0.00053 0.00000 -0.01985 -0.01985 2.99617 D23 -0.17584 0.00001 0.00000 -0.05546 -0.05536 -0.23120 D24 1.19963 -0.00048 0.00000 0.02103 0.02126 1.22089 D25 0.00245 0.00062 0.00000 0.00291 0.00285 0.00530 D26 3.09378 0.00010 0.00000 -0.03271 -0.03267 3.06112 D27 -1.81393 -0.00039 0.00000 0.04378 0.04395 -1.76998 D28 1.44707 0.00244 0.00000 0.04937 0.04894 1.49600 D29 -1.74202 0.00192 0.00000 0.01584 0.01557 -1.72645 D30 -0.05401 -0.00004 0.00000 0.00895 0.00851 -0.04550 D31 -2.02914 -0.00027 0.00000 -0.00783 -0.00814 -2.03728 D32 2.10232 0.00021 0.00000 -0.00316 -0.00376 2.09855 D33 0.09384 0.00047 0.00000 -0.01135 -0.01125 0.08259 D34 -2.05802 0.00215 0.00000 -0.02615 -0.02586 -2.08388 D35 2.12055 0.00164 0.00000 -0.02194 -0.02203 2.09852 D36 0.10561 0.00049 0.00000 -0.01343 -0.01316 0.09245 D37 0.11558 -0.00225 0.00000 0.00404 0.00386 0.11943 D38 1.62545 -0.00194 0.00000 -0.03026 -0.03023 1.59523 D39 -1.58783 0.00075 0.00000 -0.06697 -0.06714 -1.65497 D40 1.94529 -0.00436 0.00000 0.08817 0.08811 2.03339 D41 -2.82802 -0.00405 0.00000 0.05388 0.05402 -2.77400 D42 0.24189 -0.00136 0.00000 0.01717 0.01711 0.25899 D43 -1.36092 0.00013 0.00000 0.03015 0.02996 -1.33095 D44 0.14896 0.00044 0.00000 -0.00415 -0.00412 0.14484 D45 -3.06432 0.00313 0.00000 -0.04086 -0.04104 -3.10536 D46 0.21392 -0.00048 0.00000 0.00909 0.00942 0.22334 D47 -1.73479 0.00149 0.00000 -0.03261 -0.03360 -1.76839 D48 1.56218 -0.00286 0.00000 0.02295 0.02243 1.58461 D49 -0.05233 0.00000 0.00000 0.00724 0.00704 -0.04528 D50 1.71881 -0.00202 0.00000 0.02945 0.02993 1.74874 D51 -1.49065 0.00052 0.00000 -0.00545 -0.00524 -1.49589 Item Value Threshold Converged? Maximum Force 0.022420 0.000450 NO RMS Force 0.004493 0.000300 NO Maximum Displacement 0.117149 0.001800 NO RMS Displacement 0.025948 0.001200 NO Predicted change in Energy=-5.921103D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.605870 0.722269 0.150355 2 6 0 -1.383189 -0.399565 0.079472 3 1 0 -1.057824 1.675395 -0.120489 4 1 0 -1.082136 -1.340193 0.509170 5 1 0 -2.442862 -0.311834 -0.144090 6 6 0 0.818444 0.696837 0.285311 7 6 0 1.555026 -0.444392 0.228730 8 1 0 1.334494 1.656165 0.297923 9 1 0 2.640765 -0.431430 0.200562 10 1 0 1.093165 -1.415594 0.287996 11 6 0 -0.676055 -1.694446 -1.491532 12 6 0 0.671760 -1.591964 -1.615206 13 1 0 -1.382633 -0.983900 -1.887436 14 1 0 -1.121200 -2.625189 -1.152742 15 1 0 1.311858 -2.464546 -1.509922 16 1 0 1.170702 -0.686384 -1.914801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366661 0.000000 3 H 1.089067 2.109811 0.000000 4 H 2.146935 1.077058 3.080720 0.000000 5 H 2.128522 1.086547 2.422388 1.826430 0.000000 6 C 1.430920 2.468128 2.154676 2.794962 3.440628 7 C 2.456973 2.942345 3.382667 2.799237 4.017422 8 H 2.158461 3.414608 2.428709 3.855242 4.282151 9 H 3.445894 4.025902 4.268647 3.844617 5.096700 10 H 2.734251 2.684796 3.787853 2.187816 3.729407 11 C 2.922539 2.155182 3.658051 2.072005 2.617026 12 C 3.178871 2.918315 3.987640 2.766317 3.674750 13 H 2.768929 2.051871 3.209276 2.441508 2.148258 14 H 3.628926 2.557419 4.423187 2.101117 2.848821 15 H 4.073082 3.748813 4.968403 3.327478 4.538457 16 H 3.066820 3.252960 3.709971 3.373186 4.041479 6 7 8 9 10 6 C 0.000000 7 C 1.359470 0.000000 8 H 1.089393 2.113235 0.000000 9 H 2.145000 1.086182 2.464523 0.000000 10 H 2.130222 1.077062 3.081240 1.836107 0.000000 11 C 3.333007 3.082152 4.297796 3.931881 2.524801 12 C 2.978606 2.344607 3.827482 2.919047 1.957260 13 H 3.520007 3.660474 4.373616 4.566475 3.323920 14 H 4.106832 3.718404 5.144400 4.560306 2.905557 15 H 3.668878 2.676390 4.499897 2.970743 2.092997 16 H 2.622571 2.191116 3.226532 2.588600 2.321654 11 12 13 14 15 11 C 0.000000 12 C 1.357351 0.000000 13 H 1.077436 2.159718 0.000000 14 H 1.085917 2.120408 1.817127 0.000000 15 H 2.131945 1.087295 3.097598 2.464377 0.000000 16 H 2.146126 1.076465 2.570756 3.097178 1.829129 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.107040 -1.001579 -0.226146 2 6 0 0.008481 -1.478560 0.403031 3 1 0 -1.572148 -1.627371 -0.986491 4 1 0 0.412507 -1.020976 1.290406 5 1 0 0.347548 -2.492809 0.210899 6 6 0 -1.539595 0.360596 -0.156095 7 6 0 -0.815696 1.345776 0.438506 8 1 0 -2.426863 0.631154 -0.727348 9 1 0 -1.095367 2.392886 0.366860 10 1 0 0.025298 1.121284 1.072851 11 6 0 1.727872 -0.296856 -0.137414 12 6 0 1.364549 0.993774 -0.348773 13 1 0 1.589689 -1.095532 -0.847267 14 1 0 2.372769 -0.549589 0.698917 15 1 0 1.812606 1.802659 0.223206 16 1 0 0.702534 1.299390 -1.140677 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5061934 3.4793748 2.2001595 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.9159462047 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.32D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\TS 631G OPT guess1_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000567 0.001725 0.000128 Ang= -0.21 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.515385117 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001812002 0.001288529 -0.000671658 2 6 -0.004625812 0.010548838 0.022440624 3 1 -0.000163187 0.000620158 0.002316743 4 1 -0.001859082 0.003036317 0.012787381 5 1 -0.000573709 -0.000472935 0.000852140 6 6 -0.001246578 0.003116514 0.000953077 7 6 0.002577395 0.002110788 0.019229030 8 1 0.000113233 -0.000081482 -0.002001300 9 1 0.000379476 0.000534677 -0.000282339 10 1 0.004339184 0.001255730 0.016122541 11 6 -0.001117066 -0.008584359 -0.020467045 12 6 0.000166359 -0.005239174 -0.022413693 13 1 0.003767185 -0.002927783 -0.012405567 14 1 -0.000190819 -0.003656920 -0.003590227 15 1 -0.000605104 0.000486669 0.003071616 16 1 -0.002773477 -0.002035567 -0.015941324 ------------------------------------------------------------------- Cartesian Forces: Max 0.022440624 RMS 0.007912881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018784903 RMS 0.003726451 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00967 0.00763 0.01088 0.01176 0.01194 Eigenvalues --- 0.01485 0.01492 0.01541 0.01745 0.01928 Eigenvalues --- 0.01999 0.02087 0.02271 0.02783 0.02902 Eigenvalues --- 0.03413 0.04086 0.04474 0.04707 0.06070 Eigenvalues --- 0.06834 0.07625 0.08184 0.09310 0.10123 Eigenvalues --- 0.12651 0.12935 0.16045 0.23871 0.25208 Eigenvalues --- 0.27029 0.29078 0.31464 0.32300 0.33546 Eigenvalues --- 0.35245 0.35282 0.36324 0.36337 0.56113 Eigenvalues --- 0.57360 0.62639 Eigenvectors required to have negative eigenvalues: D40 D41 D4 A33 A10 1 -0.31311 -0.25822 -0.25273 0.23125 0.22818 A21 A8 A23 A29 A20 1 0.22806 -0.21138 -0.21123 -0.20745 -0.20439 RFO step: Lambda0=4.723933416D-03 Lambda=-2.52240478D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.379 Iteration 1 RMS(Cart)= 0.02386635 RMS(Int)= 0.00051264 Iteration 2 RMS(Cart)= 0.00057244 RMS(Int)= 0.00022173 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00022173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58261 0.00254 0.00000 0.00591 0.00586 2.58848 R2 2.05804 0.00003 0.00000 -0.00003 -0.00003 2.05801 R3 2.70405 -0.00022 0.00000 -0.00705 -0.00714 2.69690 R4 2.03535 0.00220 0.00000 -0.00066 -0.00087 2.03447 R5 2.05328 0.00035 0.00000 0.00036 0.00036 2.05364 R6 3.87747 0.01878 0.00000 0.13826 0.13821 4.01569 R7 3.91552 0.01330 0.00000 0.10333 0.10345 4.01897 R8 3.97053 0.00806 0.00000 0.05175 0.05176 4.02229 R9 2.56903 0.00304 0.00000 0.00537 0.00532 2.57435 R10 2.05865 -0.00004 0.00000 -0.00025 -0.00025 2.05841 R11 2.05259 0.00039 0.00000 0.00001 0.00001 2.05260 R12 2.03535 0.00175 0.00000 -0.00195 -0.00175 2.03360 R13 4.14061 0.01836 0.00000 0.11977 0.11953 4.26014 R14 3.69869 0.01803 0.00000 0.13131 0.13154 3.83023 R15 2.56502 0.00302 0.00000 0.00792 0.00802 2.57304 R16 2.03606 0.00029 0.00000 -0.00042 -0.00005 2.03601 R17 2.05209 -0.00050 0.00000 -0.00018 -0.00036 2.05172 R18 2.05469 -0.00045 0.00000 -0.00117 -0.00117 2.05351 R19 2.03422 0.00041 0.00000 -0.00266 -0.00277 2.03145 A1 2.05948 0.00014 0.00000 0.00091 0.00110 2.06058 A2 2.16090 0.00015 0.00000 -0.00563 -0.00603 2.15487 A3 2.03990 -0.00026 0.00000 0.00200 0.00214 2.04204 A4 2.13792 0.00168 0.00000 0.00118 0.00092 2.13884 A5 2.09335 -0.00041 0.00000 -0.00568 -0.00581 2.08754 A6 1.85806 0.00069 0.00000 -0.00572 -0.00588 1.85218 A7 2.00998 -0.00090 0.00000 -0.00730 -0.00774 2.00224 A8 1.70485 -0.00417 0.00000 0.03675 0.03657 1.74142 A9 1.39593 0.00206 0.00000 0.00497 0.00536 1.40129 A10 1.38866 0.00371 0.00000 -0.03930 -0.03934 1.34932 A11 1.78580 0.00236 0.00000 -0.04243 -0.04261 1.74319 A12 2.15353 0.00062 0.00000 -0.00401 -0.00440 2.14913 A13 2.04537 -0.00032 0.00000 0.00343 0.00362 2.04899 A14 2.07494 -0.00027 0.00000 -0.00055 -0.00040 2.07455 A15 2.13253 -0.00078 0.00000 -0.00149 -0.00162 2.13091 A16 2.12038 0.00063 0.00000 -0.00090 -0.00140 2.11897 A17 1.60920 0.00221 0.00000 -0.00544 -0.00546 1.60374 A18 2.02732 0.00011 0.00000 0.00012 0.00032 2.02763 A19 1.72266 -0.00057 0.00000 -0.02267 -0.02288 1.69978 A20 1.44953 -0.00128 0.00000 0.05719 0.05728 1.50681 A21 1.69116 0.00106 0.00000 -0.06360 -0.06341 1.62775 A22 1.84385 -0.00032 0.00000 -0.00088 -0.00091 1.84294 A23 1.68457 -0.00062 0.00000 0.05454 0.05455 1.73912 A24 2.17477 -0.00059 0.00000 -0.00296 -0.00377 2.17100 A25 2.09461 0.00116 0.00000 -0.00563 -0.00600 2.08861 A26 1.99441 0.00001 0.00000 0.00044 0.00071 1.99512 A27 1.70318 -0.00035 0.00000 -0.01610 -0.01593 1.68725 A28 1.42165 0.00003 0.00000 -0.01639 -0.01637 1.40528 A29 1.66597 -0.00103 0.00000 0.05837 0.05830 1.72427 A30 2.11199 0.00062 0.00000 0.00009 -0.00010 2.11189 A31 2.15211 -0.00124 0.00000 -0.00489 -0.00504 2.14707 A32 2.01442 0.00079 0.00000 0.00217 0.00211 2.01653 A33 1.40580 0.00156 0.00000 -0.05543 -0.05523 1.35056 A34 1.47258 0.00123 0.00000 -0.05131 -0.05155 1.42102 D1 -2.92505 -0.00137 0.00000 0.03573 0.03570 -2.88935 D2 -0.10545 -0.00012 0.00000 -0.00965 -0.00972 -0.11518 D3 1.42614 0.00261 0.00000 -0.00853 -0.00825 1.41789 D4 0.45241 -0.00143 0.00000 0.04916 0.04908 0.50149 D5 -3.01118 -0.00017 0.00000 0.00378 0.00366 -3.00752 D6 -1.47958 0.00256 0.00000 0.00490 0.00513 -1.47445 D7 0.11349 -0.00160 0.00000 -0.02312 -0.02293 0.09056 D8 3.10673 -0.00147 0.00000 -0.03205 -0.03193 3.07481 D9 -2.79467 -0.00170 0.00000 -0.00971 -0.00957 -2.80423 D10 0.19858 -0.00157 0.00000 -0.01864 -0.01856 0.18001 D11 -1.78492 0.00038 0.00000 -0.02109 -0.02117 -1.80608 D12 -2.13264 0.00121 0.00000 -0.00863 -0.00909 -2.14173 D13 1.66450 -0.00087 0.00000 0.02211 0.02198 1.68648 D14 1.31677 -0.00004 0.00000 0.03457 0.03406 1.35084 D15 0.22468 -0.00119 0.00000 0.00038 0.00036 0.22503 D16 -0.12305 -0.00036 0.00000 0.01284 0.01243 -0.11061 D17 1.77930 0.00089 0.00000 0.00218 0.00179 1.78109 D18 -0.44136 0.00072 0.00000 -0.01429 -0.01462 -0.45598 D19 -2.43666 0.00093 0.00000 -0.00232 -0.00275 -2.43941 D20 1.80971 -0.00105 0.00000 0.00286 0.00295 1.81266 D21 -0.43700 0.00000 0.00000 -0.01813 -0.01853 -0.45552 D22 2.99617 0.00068 0.00000 -0.00334 -0.00342 2.99275 D23 -0.23120 0.00023 0.00000 -0.03629 -0.03622 -0.26742 D24 1.22089 0.00006 0.00000 0.02751 0.02762 1.24851 D25 0.00530 0.00055 0.00000 0.00542 0.00539 0.01068 D26 3.06112 0.00010 0.00000 -0.02752 -0.02742 3.03370 D27 -1.76998 -0.00007 0.00000 0.03628 0.03642 -1.73356 D28 1.49600 0.00172 0.00000 0.03405 0.03368 1.52969 D29 -1.72645 0.00126 0.00000 0.00292 0.00264 -1.72381 D30 -0.04550 -0.00001 0.00000 0.00509 0.00484 -0.04066 D31 -2.03728 -0.00003 0.00000 -0.00321 -0.00335 -2.04063 D32 2.09855 0.00039 0.00000 0.00274 0.00241 2.10096 D33 0.08259 0.00038 0.00000 -0.00516 -0.00514 0.07745 D34 -2.08388 0.00197 0.00000 -0.01132 -0.01119 -2.09507 D35 2.09852 0.00131 0.00000 -0.01187 -0.01200 2.08652 D36 0.09245 0.00039 0.00000 -0.00641 -0.00627 0.08618 D37 0.11943 -0.00167 0.00000 -0.00259 -0.00277 0.11666 D38 1.59523 -0.00179 0.00000 -0.03127 -0.03132 1.56391 D39 -1.65497 0.00017 0.00000 -0.06164 -0.06175 -1.71672 D40 2.03339 -0.00308 0.00000 0.06767 0.06752 2.10091 D41 -2.77400 -0.00320 0.00000 0.03900 0.03897 -2.73502 D42 0.25899 -0.00124 0.00000 0.00862 0.00854 0.26753 D43 -1.33095 0.00022 0.00000 0.02150 0.02140 -1.30956 D44 0.14484 0.00010 0.00000 -0.00717 -0.00715 0.13769 D45 -3.10536 0.00206 0.00000 -0.03755 -0.03758 3.14025 D46 0.22334 -0.00076 0.00000 0.00109 0.00137 0.22471 D47 -1.76839 0.00041 0.00000 -0.04051 -0.04078 -1.80917 D48 1.58461 -0.00286 0.00000 0.00397 0.00388 1.58850 D49 -0.04528 -0.00002 0.00000 0.00391 0.00379 -0.04150 D50 1.74874 -0.00146 0.00000 0.02363 0.02369 1.77243 D51 -1.49589 0.00040 0.00000 -0.00528 -0.00531 -1.50120 Item Value Threshold Converged? Maximum Force 0.018785 0.000450 NO RMS Force 0.003726 0.000300 NO Maximum Displacement 0.120119 0.001800 NO RMS Displacement 0.024001 0.001200 NO Predicted change in Energy=-7.094935D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.605739 0.722454 0.163356 2 6 0 -1.378461 -0.406308 0.092320 3 1 0 -1.061319 1.673223 -0.109628 4 1 0 -1.088944 -1.336233 0.551101 5 1 0 -2.439549 -0.317776 -0.125064 6 6 0 0.815956 0.696514 0.285172 7 6 0 1.546430 -0.452461 0.239419 8 1 0 1.337941 1.652427 0.269199 9 1 0 2.631781 -0.444977 0.197417 10 1 0 1.082358 -1.416893 0.351560 11 6 0 -0.673550 -1.680913 -1.506007 12 6 0 0.678940 -1.581677 -1.627908 13 1 0 -1.376451 -0.995268 -1.949441 14 1 0 -1.114868 -2.608710 -1.154967 15 1 0 1.317588 -2.451854 -1.502296 16 1 0 1.172332 -0.690320 -1.970933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369763 0.000000 3 H 1.089053 2.113247 0.000000 4 H 2.149889 1.076596 3.081258 0.000000 5 H 2.127939 1.086739 2.421536 1.821700 0.000000 6 C 1.427140 2.463509 2.152670 2.798467 3.434442 7 C 2.453170 2.928952 3.382414 2.797033 4.004874 8 H 2.157300 3.412993 2.429071 3.860223 4.278618 9 H 3.441742 4.011805 4.268493 3.842293 5.083164 10 H 2.731647 2.672849 3.789045 2.181943 3.720089 11 C 2.927037 2.162444 3.653829 2.126746 2.623718 12 C 3.188737 2.928067 3.990996 2.816688 3.685235 13 H 2.829926 2.125010 3.256542 2.540006 2.217549 14 H 3.618541 2.544755 4.408010 2.128506 2.839693 15 H 4.068147 3.741089 4.961349 3.354467 4.535101 16 H 3.116513 3.293057 3.746997 3.448365 4.073292 6 7 8 9 10 6 C 0.000000 7 C 1.362288 0.000000 8 H 1.089263 2.115398 0.000000 9 H 2.146607 1.086189 2.465416 0.000000 10 H 2.131165 1.076135 3.081044 1.835508 0.000000 11 C 3.328529 3.079597 4.278856 3.918469 2.569723 12 C 2.978053 2.348314 3.806932 2.904735 2.026868 13 H 3.558408 3.691745 4.393242 4.580147 3.393836 14 H 4.089815 3.698139 5.118770 4.532997 2.918537 15 H 3.654982 2.661487 4.470317 2.940014 2.136179 16 H 2.672137 2.254369 3.245625 2.625247 2.435154 11 12 13 14 15 11 C 0.000000 12 C 1.361593 0.000000 13 H 1.077411 2.161456 0.000000 14 H 1.085724 2.120428 1.817363 0.000000 15 H 2.135181 1.086673 3.095066 2.462131 0.000000 16 H 2.145859 1.074997 2.567051 3.094722 1.828585 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.129260 -0.981100 -0.233346 2 6 0 -0.025436 -1.475995 0.409228 3 1 0 -1.593587 -1.596997 -1.002181 4 1 0 0.354809 -1.047468 1.320731 5 1 0 0.292933 -2.497672 0.219973 6 6 0 -1.528462 0.387649 -0.170962 7 6 0 -0.791793 1.350625 0.450187 8 1 0 -2.386335 0.687457 -0.771513 9 1 0 -1.038742 2.405564 0.373204 10 1 0 0.002274 1.097426 1.130933 11 6 0 1.722266 -0.327142 -0.140172 12 6 0 1.385652 0.976116 -0.345463 13 1 0 1.623209 -1.104901 -0.879153 14 1 0 2.342770 -0.594470 0.709714 15 1 0 1.828970 1.769270 0.250552 16 1 0 0.775900 1.300875 -1.169086 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4903596 3.4621644 2.2035650 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5102770667 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.30D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\TS 631G OPT guess1_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.001903 0.003098 0.009171 Ang= -1.13 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.522545504 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002129092 0.000424321 -0.001593132 2 6 -0.005254276 0.008752701 0.018472399 3 1 -0.000162804 0.000559585 0.002147273 4 1 -0.000432563 0.001902962 0.011120436 5 1 -0.000544865 -0.000518748 0.000553435 6 6 -0.001135620 0.002533601 0.000784975 7 6 0.001605087 0.001192842 0.015010180 8 1 0.000047868 -0.000064504 -0.001848179 9 1 0.000270464 0.000423208 0.000035524 10 1 0.003663786 0.000392944 0.014148738 11 6 -0.000693990 -0.006447408 -0.015890441 12 6 -0.000272777 -0.004019524 -0.017476253 13 1 0.003190838 -0.001375260 -0.010326903 14 1 -0.000410095 -0.003470335 -0.003485829 15 1 -0.000352777 0.000511265 0.003021746 16 1 -0.001647370 -0.000797653 -0.014673970 ------------------------------------------------------------------- Cartesian Forces: Max 0.018472399 RMS 0.006500869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014970930 RMS 0.003006898 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01004 0.00743 0.01085 0.01172 0.01190 Eigenvalues --- 0.01440 0.01500 0.01547 0.01697 0.01917 Eigenvalues --- 0.01994 0.02074 0.02265 0.02755 0.02879 Eigenvalues --- 0.03379 0.04050 0.04485 0.04667 0.05999 Eigenvalues --- 0.06786 0.07567 0.08077 0.09218 0.10086 Eigenvalues --- 0.12606 0.12911 0.15990 0.23563 0.24931 Eigenvalues --- 0.26899 0.29055 0.31397 0.32276 0.33545 Eigenvalues --- 0.35243 0.35281 0.36322 0.36336 0.56089 Eigenvalues --- 0.57324 0.62617 Eigenvectors required to have negative eigenvalues: D40 D41 D4 A21 A33 1 -0.30977 -0.25423 -0.24213 0.23789 0.22793 A10 A20 A29 A23 A8 1 0.22634 -0.21553 -0.21454 -0.21319 -0.21017 RFO step: Lambda0=2.295521339D-03 Lambda=-1.99021115D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.408 Iteration 1 RMS(Cart)= 0.02398877 RMS(Int)= 0.00043375 Iteration 2 RMS(Cart)= 0.00052527 RMS(Int)= 0.00014202 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00014202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58848 0.00190 0.00000 0.00365 0.00354 2.59202 R2 2.05801 0.00002 0.00000 0.00011 0.00011 2.05812 R3 2.69690 -0.00032 0.00000 -0.00647 -0.00655 2.69036 R4 2.03447 0.00215 0.00000 0.00253 0.00234 2.03681 R5 2.05364 0.00039 0.00000 0.00063 0.00063 2.05427 R6 4.01569 0.01488 0.00000 0.13603 0.13597 4.15166 R7 4.01897 0.01080 0.00000 0.10205 0.10216 4.12113 R8 4.02229 0.00674 0.00000 0.06053 0.06050 4.08279 R9 2.57435 0.00241 0.00000 0.00501 0.00504 2.57939 R10 2.05841 -0.00001 0.00000 -0.00017 -0.00017 2.05823 R11 2.05260 0.00027 0.00000 0.00007 0.00007 2.05267 R12 2.03360 0.00132 0.00000 -0.00140 -0.00122 2.03238 R13 4.26014 0.01497 0.00000 0.12767 0.12760 4.38774 R14 3.83023 0.01481 0.00000 0.14032 0.14044 3.97066 R15 2.57304 0.00239 0.00000 0.00663 0.00671 2.57975 R16 2.03601 0.00043 0.00000 0.00085 0.00101 2.03702 R17 2.05172 0.00007 0.00000 0.00089 0.00083 2.05255 R18 2.05351 -0.00026 0.00000 -0.00071 -0.00071 2.05280 R19 2.03145 0.00110 0.00000 0.00201 0.00194 2.03339 A1 2.06058 0.00004 0.00000 0.00209 0.00230 2.06288 A2 2.15487 0.00031 0.00000 -0.00533 -0.00574 2.14912 A3 2.04204 -0.00029 0.00000 0.00217 0.00235 2.04439 A4 2.13884 0.00107 0.00000 -0.00259 -0.00266 2.13618 A5 2.08754 -0.00008 0.00000 -0.00027 -0.00021 2.08733 A6 1.85218 0.00008 0.00000 -0.01478 -0.01477 1.83741 A7 2.00224 -0.00054 0.00000 -0.00364 -0.00382 1.99841 A8 1.74142 -0.00306 0.00000 0.02748 0.02740 1.76882 A9 1.40129 0.00168 0.00000 0.00627 0.00640 1.40769 A10 1.34932 0.00271 0.00000 -0.02787 -0.02797 1.32135 A11 1.74319 0.00162 0.00000 -0.03584 -0.03593 1.70726 A12 2.14913 0.00057 0.00000 -0.00292 -0.00320 2.14593 A13 2.04899 -0.00033 0.00000 0.00264 0.00277 2.05176 A14 2.07455 -0.00021 0.00000 -0.00080 -0.00068 2.07386 A15 2.13091 -0.00057 0.00000 -0.00343 -0.00360 2.12731 A16 2.11897 0.00047 0.00000 0.00194 0.00161 2.12058 A17 1.60374 0.00129 0.00000 -0.00659 -0.00668 1.59706 A18 2.02763 0.00005 0.00000 -0.00173 -0.00168 2.02595 A19 1.69978 -0.00049 0.00000 -0.02038 -0.02049 1.67929 A20 1.50681 -0.00034 0.00000 0.05691 0.05694 1.56374 A21 1.62775 0.00033 0.00000 -0.06169 -0.06146 1.56629 A22 1.84294 -0.00024 0.00000 -0.00495 -0.00489 1.83805 A23 1.73912 -0.00027 0.00000 0.04637 0.04649 1.78561 A24 2.17100 -0.00057 0.00000 -0.00672 -0.00725 2.16375 A25 2.08861 0.00097 0.00000 -0.00322 -0.00334 2.08527 A26 1.99512 0.00011 0.00000 0.00244 0.00256 1.99768 A27 1.68725 -0.00024 0.00000 -0.01329 -0.01316 1.67409 A28 1.40528 -0.00030 0.00000 -0.01984 -0.01980 1.38548 A29 1.72427 -0.00039 0.00000 0.05600 0.05590 1.78016 A30 2.11189 0.00052 0.00000 -0.00006 -0.00025 2.11164 A31 2.14707 -0.00098 0.00000 -0.00485 -0.00500 2.14207 A32 2.01653 0.00061 0.00000 0.00188 0.00191 2.01844 A33 1.35056 0.00113 0.00000 -0.04281 -0.04280 1.30776 A34 1.42102 0.00038 0.00000 -0.05109 -0.05125 1.36977 D1 -2.88935 -0.00120 0.00000 0.02203 0.02200 -2.86735 D2 -0.11518 0.00015 0.00000 0.00018 0.00015 -0.11502 D3 1.41789 0.00216 0.00000 -0.00073 -0.00059 1.41731 D4 0.50149 -0.00146 0.00000 0.02675 0.02674 0.52822 D5 -3.00752 -0.00011 0.00000 0.00490 0.00489 -3.00264 D6 -1.47445 0.00190 0.00000 0.00399 0.00415 -1.47031 D7 0.09056 -0.00124 0.00000 -0.01923 -0.01915 0.07141 D8 3.07481 -0.00110 0.00000 -0.02727 -0.02724 3.04757 D9 -2.80423 -0.00154 0.00000 -0.01456 -0.01447 -2.81870 D10 0.18001 -0.00140 0.00000 -0.02260 -0.02256 0.15745 D11 -1.80608 0.00074 0.00000 -0.00832 -0.00817 -1.81425 D12 -2.14173 0.00123 0.00000 -0.00175 -0.00190 -2.14363 D13 1.68648 -0.00062 0.00000 0.01190 0.01197 1.69845 D14 1.35084 -0.00012 0.00000 0.01848 0.01824 1.36908 D15 0.22503 -0.00106 0.00000 -0.00680 -0.00670 0.21834 D16 -0.11061 -0.00056 0.00000 -0.00022 -0.00043 -0.11104 D17 1.78109 0.00059 0.00000 0.00498 0.00466 1.78575 D18 -0.45598 0.00088 0.00000 0.00069 0.00062 -0.45536 D19 -2.43941 0.00091 0.00000 0.00677 0.00649 -2.43292 D20 1.81266 -0.00057 0.00000 0.01023 0.01037 1.82303 D21 -0.45552 0.00032 0.00000 -0.00338 -0.00344 -0.45897 D22 2.99275 0.00065 0.00000 0.00102 0.00098 2.99373 D23 -0.26742 0.00010 0.00000 -0.03269 -0.03269 -0.30011 D24 1.24851 0.00048 0.00000 0.02998 0.03001 1.27851 D25 0.01068 0.00052 0.00000 0.00888 0.00888 0.01956 D26 3.03370 -0.00003 0.00000 -0.02482 -0.02479 3.00891 D27 -1.73356 0.00035 0.00000 0.03784 0.03791 -1.69565 D28 1.52969 0.00120 0.00000 0.02877 0.02866 1.55834 D29 -1.72381 0.00064 0.00000 -0.00317 -0.00330 -1.72711 D30 -0.04066 -0.00006 0.00000 0.00187 0.00172 -0.03893 D31 -2.04063 -0.00002 0.00000 -0.00222 -0.00231 -2.04295 D32 2.10096 0.00039 0.00000 0.00492 0.00469 2.10565 D33 0.07745 0.00038 0.00000 0.00007 0.00019 0.07765 D34 -2.09507 0.00157 0.00000 -0.00582 -0.00575 -2.10082 D35 2.08652 0.00103 0.00000 -0.00667 -0.00688 2.07964 D36 0.08618 0.00039 0.00000 -0.00041 -0.00021 0.08597 D37 0.11666 -0.00127 0.00000 -0.00315 -0.00330 0.11336 D38 1.56391 -0.00174 0.00000 -0.03417 -0.03420 1.52971 D39 -1.71672 -0.00033 0.00000 -0.06117 -0.06120 -1.77793 D40 2.10091 -0.00220 0.00000 0.05129 0.05113 2.15205 D41 -2.73502 -0.00266 0.00000 0.02027 0.02024 -2.71478 D42 0.26753 -0.00126 0.00000 -0.00673 -0.00677 0.26076 D43 -1.30956 0.00023 0.00000 0.01690 0.01682 -1.29274 D44 0.13769 -0.00023 0.00000 -0.01412 -0.01408 0.12362 D45 3.14025 0.00118 0.00000 -0.04112 -0.04108 3.09916 D46 0.22471 -0.00067 0.00000 -0.00512 -0.00482 0.21989 D47 -1.80917 0.00018 0.00000 -0.03441 -0.03438 -1.84355 D48 1.58850 -0.00226 0.00000 -0.00097 -0.00088 1.58762 D49 -0.04150 -0.00006 0.00000 0.00100 0.00090 -0.04060 D50 1.77243 -0.00095 0.00000 0.02268 0.02274 1.79518 D51 -1.50120 0.00039 0.00000 -0.00306 -0.00305 -1.50425 Item Value Threshold Converged? Maximum Force 0.014971 0.000450 NO RMS Force 0.003007 0.000300 NO Maximum Displacement 0.122065 0.001800 NO RMS Displacement 0.024110 0.001200 NO Predicted change in Energy=-6.474467D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.607176 0.723587 0.174389 2 6 0 -1.376830 -0.410003 0.111199 3 1 0 -1.065827 1.672848 -0.098939 4 1 0 -1.087933 -1.331525 0.589805 5 1 0 -2.439674 -0.326164 -0.101065 6 6 0 0.812089 0.695566 0.282814 7 6 0 1.536391 -0.460947 0.251817 8 1 0 1.339916 1.647138 0.235895 9 1 0 2.621369 -0.457241 0.199923 10 1 0 1.074192 -1.418045 0.416155 11 6 0 -0.670347 -1.668713 -1.523922 12 6 0 0.686263 -1.573633 -1.643038 13 1 0 -1.365610 -1.000041 -2.005017 14 1 0 -1.111743 -2.593461 -1.163704 15 1 0 1.323011 -2.440899 -1.493223 16 1 0 1.176354 -0.697239 -2.029786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371636 0.000000 3 H 1.089112 2.116399 0.000000 4 H 2.151089 1.077836 3.082388 0.000000 5 H 2.129766 1.087071 2.425594 1.820785 0.000000 6 C 1.423676 2.458272 2.151135 2.795250 3.430052 7 C 2.450305 2.917057 3.383437 2.785537 3.993968 8 H 2.155899 3.409998 2.429069 3.859034 4.277005 9 H 3.437806 3.999463 4.268725 3.830836 5.071680 10 H 2.733503 2.667706 3.794552 2.170812 3.715774 11 C 2.934510 2.181075 3.654177 2.180806 2.637703 12 C 3.202069 2.947497 3.999212 2.862163 3.702073 13 H 2.880265 2.196962 3.296565 2.630606 2.287522 14 H 3.612186 2.542271 4.397411 2.160519 2.834298 15 H 4.064544 3.740033 4.957165 3.373776 4.535196 16 H 3.171453 3.344409 3.791155 3.520166 4.115012 6 7 8 9 10 6 C 0.000000 7 C 1.364953 0.000000 8 H 1.089171 2.117281 0.000000 9 H 2.146935 1.086225 2.464108 0.000000 10 H 2.133971 1.075487 3.081956 1.834028 0.000000 11 C 3.324414 3.079227 4.258284 3.908286 2.621096 12 C 2.978927 2.356112 3.785633 2.896113 2.101183 13 H 3.584917 3.715579 4.398764 4.588289 3.462576 14 H 4.075689 3.682923 5.094330 4.512099 2.942085 15 H 3.640434 2.647811 4.438714 2.913310 2.180335 16 H 2.724099 2.321890 3.264379 2.667822 2.551985 11 12 13 14 15 11 C 0.000000 12 C 1.365145 0.000000 13 H 1.077945 2.161069 0.000000 14 H 1.086161 2.121941 1.819682 0.000000 15 H 2.137917 1.086298 3.093006 2.461683 0.000000 16 H 2.147083 1.076025 2.560055 3.095342 1.830235 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.158302 -0.951480 -0.243933 2 6 0 -0.077497 -1.475970 0.418000 3 1 0 -1.627664 -1.553437 -1.020793 4 1 0 0.284957 -1.066799 1.346944 5 1 0 0.216630 -2.506181 0.233944 6 6 0 -1.511348 0.426598 -0.188139 7 6 0 -0.758317 1.360162 0.463397 8 1 0 -2.333103 0.762192 -0.819318 9 1 0 -0.967128 2.423143 0.383671 10 1 0 -0.016737 1.077143 1.189090 11 6 0 1.716101 -0.369201 -0.143391 12 6 0 1.417578 0.948170 -0.340968 13 1 0 1.639046 -1.125491 -0.907626 14 1 0 2.311212 -0.659050 0.717757 15 1 0 1.858504 1.721104 0.282090 16 1 0 0.864998 1.297695 -1.195554 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4668405 3.4379182 2.2038355 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9951514471 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\TS 631G OPT guess1_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 -0.002074 0.003674 0.013272 Ang= -1.60 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.529074241 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001386233 -0.000204547 -0.002104923 2 6 -0.005401116 0.006740141 0.015169926 3 1 -0.000142841 0.000423427 0.001816722 4 1 0.000199676 0.001627856 0.008871991 5 1 -0.000361417 -0.000397273 0.000577811 6 6 -0.000207930 0.001481599 0.000796545 7 6 0.001184478 0.001353990 0.011097495 8 1 0.000011315 -0.000076436 -0.001592328 9 1 0.000238129 0.000375075 0.000294139 10 1 0.002702619 -0.000312085 0.012097887 11 6 0.000371345 -0.005261270 -0.012439414 12 6 -0.000768131 -0.002336274 -0.013113683 13 1 0.002641978 -0.000277379 -0.008176257 14 1 -0.000420220 -0.002814750 -0.003329447 15 1 -0.000157216 0.000592257 0.002746340 16 1 -0.001276901 -0.000914331 -0.012712805 ------------------------------------------------------------------- Cartesian Forces: Max 0.015169926 RMS 0.005220480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011924245 RMS 0.002381448 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00862 0.00742 0.01079 0.01147 0.01188 Eigenvalues --- 0.01352 0.01488 0.01546 0.01685 0.01897 Eigenvalues --- 0.01982 0.02064 0.02259 0.02706 0.02865 Eigenvalues --- 0.03288 0.04005 0.04434 0.04637 0.05936 Eigenvalues --- 0.06743 0.07506 0.07982 0.09148 0.10058 Eigenvalues --- 0.12588 0.12890 0.15945 0.23296 0.24619 Eigenvalues --- 0.26802 0.29041 0.31363 0.32280 0.33544 Eigenvalues --- 0.35242 0.35281 0.36322 0.36336 0.56079 Eigenvalues --- 0.57301 0.62618 Eigenvectors required to have negative eigenvalues: D40 D41 D4 A21 A10 1 -0.30747 -0.26134 -0.24550 0.23662 0.22511 A33 A20 A29 A23 A8 1 0.22392 -0.21503 -0.21247 -0.20872 -0.20754 RFO step: Lambda0=1.921334632D-03 Lambda=-1.56576222D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.419 Iteration 1 RMS(Cart)= 0.02499009 RMS(Int)= 0.00051366 Iteration 2 RMS(Cart)= 0.00059589 RMS(Int)= 0.00016244 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00016244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59202 0.00115 0.00000 0.00404 0.00394 2.59595 R2 2.05812 -0.00002 0.00000 -0.00002 -0.00002 2.05810 R3 2.69036 0.00032 0.00000 -0.00505 -0.00510 2.68526 R4 2.03681 0.00142 0.00000 0.00157 0.00138 2.03819 R5 2.05427 0.00022 0.00000 0.00036 0.00036 2.05462 R6 4.15166 0.01163 0.00000 0.13016 0.13016 4.28181 R7 4.12113 0.00856 0.00000 0.09831 0.09838 4.21950 R8 4.08279 0.00547 0.00000 0.05679 0.05675 4.13954 R9 2.57939 0.00139 0.00000 0.00491 0.00496 2.58435 R10 2.05823 0.00001 0.00000 -0.00011 -0.00011 2.05813 R11 2.05267 0.00022 0.00000 0.00009 0.00009 2.05276 R12 2.03238 0.00135 0.00000 0.00079 0.00099 2.03336 R13 4.38774 0.01184 0.00000 0.12370 0.12355 4.51129 R14 3.97066 0.01192 0.00000 0.14098 0.14113 4.11180 R15 2.57975 0.00132 0.00000 0.00606 0.00611 2.58586 R16 2.03702 0.00055 0.00000 0.00223 0.00236 2.03938 R17 2.05255 0.00009 0.00000 0.00050 0.00044 2.05298 R18 2.05280 -0.00018 0.00000 -0.00072 -0.00072 2.05209 R19 2.03339 0.00074 0.00000 0.00027 0.00021 2.03360 A1 2.06288 -0.00005 0.00000 0.00131 0.00153 2.06441 A2 2.14912 0.00037 0.00000 -0.00389 -0.00433 2.14480 A3 2.04439 -0.00025 0.00000 0.00139 0.00158 2.04597 A4 2.13618 0.00069 0.00000 -0.00259 -0.00268 2.13350 A5 2.08733 0.00007 0.00000 -0.00068 -0.00056 2.08678 A6 1.83741 -0.00040 0.00000 -0.01972 -0.01967 1.81774 A7 1.99841 -0.00030 0.00000 -0.00377 -0.00401 1.99441 A8 1.76882 -0.00223 0.00000 0.02785 0.02779 1.79661 A9 1.40769 0.00148 0.00000 0.01219 0.01230 1.41999 A10 1.32135 0.00211 0.00000 -0.02800 -0.02811 1.29324 A11 1.70726 0.00115 0.00000 -0.03615 -0.03625 1.67100 A12 2.14593 0.00055 0.00000 -0.00168 -0.00195 2.14397 A13 2.05176 -0.00033 0.00000 0.00142 0.00155 2.05331 A14 2.07386 -0.00021 0.00000 -0.00111 -0.00101 2.07286 A15 2.12731 -0.00037 0.00000 -0.00301 -0.00324 2.12407 A16 2.12058 0.00022 0.00000 -0.00015 -0.00054 2.12004 A17 1.59706 0.00075 0.00000 -0.00862 -0.00870 1.58836 A18 2.02595 0.00007 0.00000 -0.00193 -0.00200 2.02395 A19 1.67929 -0.00028 0.00000 -0.01938 -0.01949 1.65981 A20 1.56374 0.00005 0.00000 0.06425 0.06429 1.62803 A21 1.56629 -0.00018 0.00000 -0.06997 -0.06968 1.49660 A22 1.83805 -0.00010 0.00000 -0.00296 -0.00287 1.83518 A23 1.78561 -0.00025 0.00000 0.04555 0.04570 1.83131 A24 2.16375 -0.00047 0.00000 -0.00940 -0.01001 2.15373 A25 2.08527 0.00088 0.00000 -0.00110 -0.00119 2.08408 A26 1.99768 0.00003 0.00000 0.00183 0.00199 1.99967 A27 1.67409 -0.00004 0.00000 -0.01075 -0.01066 1.66343 A28 1.38548 -0.00049 0.00000 -0.02013 -0.02002 1.36546 A29 1.78016 0.00005 0.00000 0.06272 0.06267 1.84283 A30 2.11164 0.00047 0.00000 0.00110 0.00088 2.11252 A31 2.14207 -0.00081 0.00000 -0.00712 -0.00748 2.13459 A32 2.01844 0.00045 0.00000 0.00099 0.00098 2.01943 A33 1.30776 0.00085 0.00000 -0.04213 -0.04215 1.26561 A34 1.36977 0.00006 0.00000 -0.05690 -0.05718 1.31259 D1 -2.86735 -0.00109 0.00000 0.02046 0.02045 -2.84689 D2 -0.11502 0.00024 0.00000 -0.00181 -0.00185 -0.11687 D3 1.41731 0.00177 0.00000 0.00136 0.00148 1.41879 D4 0.52822 -0.00137 0.00000 0.02575 0.02575 0.55397 D5 -3.00264 -0.00004 0.00000 0.00347 0.00345 -2.99919 D6 -1.47031 0.00149 0.00000 0.00665 0.00678 -1.46353 D7 0.07141 -0.00099 0.00000 -0.01860 -0.01852 0.05290 D8 3.04757 -0.00090 0.00000 -0.02833 -0.02829 3.01928 D9 -2.81870 -0.00129 0.00000 -0.01337 -0.01328 -2.83199 D10 0.15745 -0.00121 0.00000 -0.02310 -0.02306 0.13440 D11 -1.81425 0.00106 0.00000 -0.00197 -0.00184 -1.81609 D12 -2.14363 0.00133 0.00000 0.00312 0.00298 -2.14065 D13 1.69845 -0.00027 0.00000 0.01864 0.01869 1.71714 D14 1.36908 -0.00001 0.00000 0.02373 0.02351 1.39258 D15 0.21834 -0.00088 0.00000 -0.00652 -0.00644 0.21190 D16 -0.11104 -0.00062 0.00000 -0.00143 -0.00163 -0.11267 D17 1.78575 0.00038 0.00000 0.00305 0.00264 1.78839 D18 -0.45536 0.00091 0.00000 0.00119 0.00114 -0.45422 D19 -2.43292 0.00080 0.00000 0.00583 0.00543 -2.42749 D20 1.82303 -0.00021 0.00000 0.00998 0.01014 1.83318 D21 -0.45897 0.00052 0.00000 -0.00258 -0.00264 -0.46160 D22 2.99373 0.00057 0.00000 0.00152 0.00147 2.99520 D23 -0.30011 -0.00005 0.00000 -0.03983 -0.03980 -0.33991 D24 1.27851 0.00047 0.00000 0.03026 0.03028 1.30880 D25 0.01956 0.00049 0.00000 0.01114 0.01112 0.03068 D26 3.00891 -0.00013 0.00000 -0.03021 -0.03015 2.97876 D27 -1.69565 0.00039 0.00000 0.03988 0.03993 -1.65572 D28 1.55834 0.00085 0.00000 0.03086 0.03069 1.58903 D29 -1.72711 0.00023 0.00000 -0.00832 -0.00846 -1.73557 D30 -0.03893 -0.00006 0.00000 0.00160 0.00144 -0.03749 D31 -2.04295 0.00010 0.00000 -0.00104 -0.00112 -2.04407 D32 2.10565 0.00039 0.00000 0.00519 0.00500 2.11065 D33 0.07765 0.00032 0.00000 0.00044 0.00061 0.07825 D34 -2.10082 0.00119 0.00000 -0.00620 -0.00623 -2.10704 D35 2.07964 0.00071 0.00000 -0.00880 -0.00901 2.07063 D36 0.08597 0.00033 0.00000 0.00007 0.00032 0.08629 D37 0.11336 -0.00089 0.00000 -0.00226 -0.00245 0.11091 D38 1.52971 -0.00148 0.00000 -0.03210 -0.03214 1.49758 D39 -1.77793 -0.00065 0.00000 -0.06957 -0.06959 -1.84751 D40 2.15205 -0.00162 0.00000 0.05135 0.05112 2.20317 D41 -2.71478 -0.00221 0.00000 0.02151 0.02143 -2.69335 D42 0.26076 -0.00138 0.00000 -0.01596 -0.01602 0.24474 D43 -1.29274 0.00019 0.00000 0.01659 0.01647 -1.27627 D44 0.12362 -0.00040 0.00000 -0.01325 -0.01322 0.11040 D45 3.09916 0.00042 0.00000 -0.05072 -0.05067 3.04850 D46 0.21989 -0.00064 0.00000 -0.00473 -0.00446 0.21544 D47 -1.84355 0.00000 0.00000 -0.03518 -0.03508 -1.87863 D48 1.58762 -0.00186 0.00000 -0.00164 -0.00157 1.58605 D49 -0.04060 -0.00007 0.00000 0.00064 0.00052 -0.04008 D50 1.79518 -0.00041 0.00000 0.02975 0.02975 1.82492 D51 -1.50425 0.00038 0.00000 -0.00581 -0.00580 -1.51005 Item Value Threshold Converged? Maximum Force 0.011924 0.000450 NO RMS Force 0.002381 0.000300 NO Maximum Displacement 0.130738 0.001800 NO RMS Displacement 0.025143 0.001200 NO Predicted change in Energy=-5.163979D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.609609 0.721794 0.183949 2 6 0 -1.378616 -0.415251 0.130453 3 1 0 -1.070245 1.669694 -0.090714 4 1 0 -1.091539 -1.327980 0.628266 5 1 0 -2.443307 -0.333648 -0.074254 6 6 0 0.807943 0.690862 0.277592 7 6 0 1.527060 -0.472273 0.261533 8 1 0 1.340497 1.637471 0.197041 9 1 0 2.611540 -0.472061 0.199168 10 1 0 1.068253 -1.419482 0.485338 11 6 0 -0.665014 -1.653029 -1.539245 12 6 0 0.695470 -1.561104 -1.653675 13 1 0 -1.350273 -1.000597 -2.058289 14 1 0 -1.108490 -2.574630 -1.172871 15 1 0 1.331398 -2.424459 -1.482110 16 1 0 1.179376 -0.704077 -2.088880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373719 0.000000 3 H 1.089100 2.119199 0.000000 4 H 2.152033 1.078566 3.082764 0.000000 5 H 2.131449 1.087259 2.428775 1.819206 0.000000 6 C 1.420979 2.454827 2.149733 2.794052 3.426959 7 C 2.448912 2.909190 3.384981 2.779170 3.986952 8 H 2.154427 3.407591 2.428070 3.859360 4.275055 9 H 3.435306 3.991152 4.269273 3.824855 5.064129 10 H 2.736991 2.668631 3.801055 2.166449 3.717962 11 C 2.934664 2.197547 3.647320 2.232864 2.655050 12 C 3.208071 2.966130 3.999831 2.907749 3.721981 13 H 2.922814 2.265838 3.328696 2.718768 2.361342 14 H 3.599480 2.536640 4.380275 2.190552 2.830318 15 H 4.054894 3.739178 4.946308 3.395081 4.538937 16 H 3.224799 3.398850 3.832525 3.595718 4.161703 6 7 8 9 10 6 C 0.000000 7 C 1.367578 0.000000 8 H 1.089115 2.118959 0.000000 9 H 2.147441 1.086272 2.462860 0.000000 10 H 2.136463 1.076010 3.082564 1.833367 0.000000 11 C 3.311242 3.072812 4.226601 3.892630 2.675387 12 C 2.968803 2.354807 3.751279 2.879299 2.175868 13 H 3.602120 3.733597 4.391601 4.590362 3.534795 14 H 4.054627 3.663816 5.061225 4.487974 2.970225 15 H 3.616045 2.624806 4.395328 2.877032 2.224877 16 H 2.772004 2.387270 3.276316 2.709260 2.674089 11 12 13 14 15 11 C 0.000000 12 C 1.368379 0.000000 13 H 1.079192 2.159386 0.000000 14 H 1.086393 2.124307 1.822088 0.000000 15 H 2.141034 1.085919 3.090425 2.463988 0.000000 16 H 2.145783 1.076134 2.547152 3.093925 1.830572 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.184013 -0.920331 -0.255323 2 6 0 -0.129687 -1.477766 0.426416 3 1 0 -1.657816 -1.506379 -1.041578 4 1 0 0.214191 -1.089009 1.371890 5 1 0 0.135763 -2.516790 0.247255 6 6 0 -1.488167 0.466820 -0.205482 7 6 0 -0.720942 1.370263 0.476740 8 1 0 -2.269087 0.837084 -0.868233 9 1 0 -0.890311 2.440108 0.394689 10 1 0 -0.040980 1.058926 1.250380 11 6 0 1.704068 -0.410968 -0.146731 12 6 0 1.443140 0.919098 -0.334625 13 1 0 1.649473 -1.144428 -0.936485 14 1 0 2.274491 -0.725051 0.722876 15 1 0 1.881253 1.672587 0.313087 16 1 0 0.956630 1.290251 -1.219847 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4354075 3.4312334 2.2097907 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.6270956156 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\TS 631G OPT guess1_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 -0.002344 0.003802 0.013556 Ang= -1.64 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.534251525 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001467198 -0.000605039 -0.002275431 2 6 -0.005183459 0.005352590 0.011975420 3 1 -0.000123846 0.000362172 0.001536389 4 1 0.000879441 0.001030950 0.006956341 5 1 -0.000283751 -0.000285649 0.000436099 6 6 -0.000226070 0.001180935 0.000870260 7 6 0.000410374 0.000669265 0.007595183 8 1 -0.000028605 -0.000070522 -0.001361294 9 1 0.000205548 0.000356589 0.000486508 10 1 0.002113178 -0.000485953 0.010090582 11 6 0.000270188 -0.004194799 -0.009530099 12 6 -0.000831800 -0.001397273 -0.009021865 13 1 0.002327432 0.000270845 -0.006114930 14 1 -0.000370948 -0.002278165 -0.003074753 15 1 -0.000072228 0.000535477 0.002378730 16 1 -0.000552651 -0.000441422 -0.010947139 ------------------------------------------------------------------- Cartesian Forces: Max 0.011975420 RMS 0.004096466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009199280 RMS 0.001843006 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00796 0.00719 0.01072 0.01136 0.01181 Eigenvalues --- 0.01306 0.01486 0.01547 0.01669 0.01894 Eigenvalues --- 0.01979 0.02058 0.02253 0.02673 0.02852 Eigenvalues --- 0.03270 0.03948 0.04388 0.04606 0.05865 Eigenvalues --- 0.06684 0.07424 0.07875 0.09072 0.10022 Eigenvalues --- 0.12570 0.12863 0.15889 0.23000 0.24229 Eigenvalues --- 0.26702 0.29021 0.31319 0.32287 0.33543 Eigenvalues --- 0.35241 0.35281 0.36321 0.36335 0.56072 Eigenvalues --- 0.57275 0.62618 Eigenvectors required to have negative eigenvalues: D40 D41 D4 A21 A10 1 -0.30430 -0.26391 -0.24338 0.23753 0.22331 A33 A20 A29 A23 A8 1 0.22116 -0.21808 -0.21199 -0.20802 -0.20518 RFO step: Lambda0=1.207577297D-03 Lambda=-1.15989357D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.454 Iteration 1 RMS(Cart)= 0.02614088 RMS(Int)= 0.00057222 Iteration 2 RMS(Cart)= 0.00065576 RMS(Int)= 0.00016590 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00016590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59595 0.00070 0.00000 0.00303 0.00290 2.59886 R2 2.05810 -0.00002 0.00000 0.00006 0.00006 2.05816 R3 2.68526 0.00005 0.00000 -0.00650 -0.00657 2.67869 R4 2.03819 0.00123 0.00000 0.00273 0.00258 2.04077 R5 2.05462 0.00018 0.00000 0.00027 0.00027 2.05490 R6 4.28181 0.00881 0.00000 0.12772 0.12770 4.40951 R7 4.21950 0.00652 0.00000 0.09400 0.09404 4.31355 R8 4.13954 0.00436 0.00000 0.06100 0.06096 4.20050 R9 2.58435 0.00097 0.00000 0.00508 0.00514 2.58948 R10 2.05813 0.00003 0.00000 -0.00010 -0.00010 2.05803 R11 2.05276 0.00018 0.00000 0.00018 0.00018 2.05294 R12 2.03336 0.00109 0.00000 0.00163 0.00184 2.03520 R13 4.51129 0.00908 0.00000 0.12019 0.12012 4.63140 R14 4.11180 0.00920 0.00000 0.14219 0.14231 4.25411 R15 2.58586 0.00090 0.00000 0.00619 0.00626 2.59212 R16 2.03938 0.00035 0.00000 0.00203 0.00209 2.04147 R17 2.05298 0.00008 0.00000 0.00038 0.00038 2.05336 R18 2.05209 -0.00009 0.00000 -0.00054 -0.00054 2.05155 R19 2.03360 0.00111 0.00000 0.00316 0.00309 2.03669 A1 2.06441 -0.00008 0.00000 0.00208 0.00234 2.06675 A2 2.14480 0.00039 0.00000 -0.00466 -0.00516 2.13964 A3 2.04597 -0.00022 0.00000 0.00224 0.00247 2.04845 A4 2.13350 0.00037 0.00000 -0.00527 -0.00538 2.12812 A5 2.08678 0.00014 0.00000 0.00138 0.00158 2.08836 A6 1.81774 -0.00051 0.00000 -0.02296 -0.02285 1.79489 A7 1.99441 -0.00007 0.00000 -0.00062 -0.00079 1.99362 A8 1.79661 -0.00168 0.00000 0.02301 0.02292 1.81953 A9 1.41999 0.00121 0.00000 0.01461 0.01462 1.43461 A10 1.29324 0.00157 0.00000 -0.02246 -0.02257 1.27067 A11 1.67100 0.00077 0.00000 -0.03296 -0.03301 1.63799 A12 2.14397 0.00040 0.00000 -0.00317 -0.00349 2.14048 A13 2.05331 -0.00026 0.00000 0.00217 0.00231 2.05562 A14 2.07286 -0.00013 0.00000 -0.00065 -0.00052 2.07233 A15 2.12407 -0.00031 0.00000 -0.00423 -0.00452 2.11954 A16 2.12004 0.00016 0.00000 -0.00008 -0.00059 2.11945 A17 1.58836 0.00040 0.00000 -0.00766 -0.00778 1.58058 A18 2.02395 0.00003 0.00000 -0.00333 -0.00348 2.02048 A19 1.65981 -0.00023 0.00000 -0.02038 -0.02046 1.63935 A20 1.62803 0.00048 0.00000 0.07032 0.07036 1.69839 A21 1.49660 -0.00049 0.00000 -0.07515 -0.07483 1.42177 A22 1.83518 -0.00019 0.00000 -0.00775 -0.00765 1.82753 A23 1.83131 -0.00010 0.00000 0.04291 0.04306 1.87437 A24 2.15373 -0.00037 0.00000 -0.00967 -0.01012 2.14361 A25 2.08408 0.00072 0.00000 -0.00031 -0.00030 2.08378 A26 1.99967 0.00002 0.00000 0.00180 0.00187 2.00154 A27 1.66343 0.00002 0.00000 -0.00940 -0.00934 1.65409 A28 1.36546 -0.00052 0.00000 -0.02006 -0.01992 1.34554 A29 1.84283 0.00032 0.00000 0.06601 0.06592 1.90874 A30 2.11252 0.00035 0.00000 -0.00001 -0.00027 2.11225 A31 2.13459 -0.00063 0.00000 -0.00703 -0.00751 2.12708 A32 2.01943 0.00034 0.00000 -0.00013 -0.00018 2.01925 A33 1.26561 0.00064 0.00000 -0.03714 -0.03723 1.22838 A34 1.31259 -0.00033 0.00000 -0.06123 -0.06151 1.25108 D1 -2.84689 -0.00095 0.00000 0.01415 0.01418 -2.83272 D2 -0.11687 0.00029 0.00000 0.00110 0.00111 -0.11576 D3 1.41879 0.00146 0.00000 0.00573 0.00577 1.42457 D4 0.55397 -0.00130 0.00000 0.01530 0.01535 0.56933 D5 -2.99919 -0.00007 0.00000 0.00225 0.00229 -2.99690 D6 -1.46353 0.00111 0.00000 0.00688 0.00695 -1.45658 D7 0.05290 -0.00073 0.00000 -0.01715 -0.01708 0.03581 D8 3.01928 -0.00065 0.00000 -0.02813 -0.02810 2.99117 D9 -2.83199 -0.00110 0.00000 -0.01601 -0.01591 -2.84790 D10 0.13440 -0.00102 0.00000 -0.02698 -0.02693 0.10746 D11 -1.81609 0.00107 0.00000 0.00453 0.00474 -1.81135 D12 -2.14065 0.00119 0.00000 0.00629 0.00630 -2.13435 D13 1.71714 -0.00014 0.00000 0.01644 0.01656 1.73371 D14 1.39258 -0.00002 0.00000 0.01820 0.01812 1.41070 D15 0.21190 -0.00075 0.00000 -0.00978 -0.00966 0.20223 D16 -0.11267 -0.00063 0.00000 -0.00802 -0.00811 -0.12077 D17 1.78839 0.00024 0.00000 0.00346 0.00313 1.79152 D18 -0.45422 0.00091 0.00000 0.00922 0.00927 -0.44496 D19 -2.42749 0.00065 0.00000 0.00870 0.00837 -2.41912 D20 1.83318 0.00000 0.00000 0.01466 0.01478 1.84796 D21 -0.46160 0.00062 0.00000 0.00521 0.00529 -0.45631 D22 2.99520 0.00056 0.00000 0.00425 0.00421 2.99941 D23 -0.33991 -0.00020 0.00000 -0.04443 -0.04441 -0.38432 D24 1.30880 0.00062 0.00000 0.03342 0.03344 1.34223 D25 0.03068 0.00050 0.00000 0.01507 0.01507 0.04575 D26 2.97876 -0.00027 0.00000 -0.03361 -0.03356 2.94520 D27 -1.65572 0.00055 0.00000 0.04425 0.04429 -1.61143 D28 1.58903 0.00070 0.00000 0.03483 0.03474 1.62377 D29 -1.73557 -0.00006 0.00000 -0.01133 -0.01141 -1.74698 D30 -0.03749 -0.00007 0.00000 0.00051 0.00036 -0.03713 D31 -2.04407 0.00008 0.00000 -0.00090 -0.00104 -2.04511 D32 2.11065 0.00036 0.00000 0.00580 0.00563 2.11628 D33 0.07825 0.00029 0.00000 0.00235 0.00261 0.08086 D34 -2.10704 0.00088 0.00000 -0.00706 -0.00715 -2.11419 D35 2.07063 0.00052 0.00000 -0.00912 -0.00930 2.06133 D36 0.08629 0.00031 0.00000 0.00223 0.00258 0.08887 D37 0.11091 -0.00064 0.00000 -0.00230 -0.00250 0.10841 D38 1.49758 -0.00124 0.00000 -0.03130 -0.03132 1.46626 D39 -1.84751 -0.00082 0.00000 -0.07461 -0.07458 -1.92209 D40 2.20317 -0.00121 0.00000 0.04326 0.04302 2.24618 D41 -2.69335 -0.00181 0.00000 0.01425 0.01420 -2.67915 D42 0.24474 -0.00139 0.00000 -0.02906 -0.02906 0.21568 D43 -1.27627 0.00014 0.00000 0.01439 0.01424 -1.26203 D44 0.11040 -0.00046 0.00000 -0.01462 -0.01458 0.09582 D45 3.04850 -0.00005 0.00000 -0.05793 -0.05784 2.99066 D46 0.21544 -0.00054 0.00000 -0.00737 -0.00711 0.20833 D47 -1.87863 0.00007 0.00000 -0.02927 -0.02913 -1.90776 D48 1.58605 -0.00135 0.00000 -0.00142 -0.00135 1.58470 D49 -0.04008 -0.00008 0.00000 -0.00042 -0.00056 -0.04064 D50 1.82492 -0.00012 0.00000 0.03336 0.03344 1.85837 D51 -1.51005 0.00028 0.00000 -0.00772 -0.00761 -1.51766 Item Value Threshold Converged? Maximum Force 0.009199 0.000450 NO RMS Force 0.001843 0.000300 NO Maximum Displacement 0.136096 0.001800 NO RMS Displacement 0.026322 0.001200 NO Predicted change in Energy=-4.150233D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.612676 0.720384 0.192331 2 6 0 -1.380918 -0.419575 0.152046 3 1 0 -1.075706 1.667370 -0.081587 4 1 0 -1.088153 -1.324070 0.664321 5 1 0 -2.447919 -0.342663 -0.042998 6 6 0 0.802266 0.685235 0.269915 7 6 0 1.513632 -0.485948 0.269372 8 1 0 1.340477 1.624802 0.153307 9 1 0 2.597639 -0.490507 0.197954 10 1 0 1.059522 -1.419081 0.557357 11 6 0 -0.658392 -1.636534 -1.555605 12 6 0 0.706174 -1.546391 -1.662267 13 1 0 -1.332332 -0.998019 -2.108011 14 1 0 -1.104850 -2.555650 -1.186035 15 1 0 1.340557 -2.405710 -1.468037 16 1 0 1.185122 -0.712415 -2.148762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375255 0.000000 3 H 1.089132 2.122046 0.000000 4 H 2.151429 1.079930 3.083058 0.000000 5 H 2.133908 1.087404 2.434069 1.820006 0.000000 6 C 1.417504 2.449651 2.148237 2.786852 3.423184 7 C 2.445886 2.897687 3.385944 2.761832 3.976429 8 H 2.152744 3.403745 2.427947 3.854248 4.273336 9 H 3.431095 3.979455 4.269431 3.807543 5.053471 10 H 2.739855 2.668153 3.807050 2.152435 3.717694 11 C 2.934695 2.217906 3.641794 2.282630 2.676657 12 C 3.212035 2.986201 4.000238 2.946531 3.744235 13 H 2.960133 2.333412 3.358057 2.802098 2.436863 14 H 3.588110 2.535644 4.365152 2.222810 2.829784 15 H 4.042822 3.738426 4.934627 3.408155 4.543066 16 H 3.281114 3.458907 3.879166 3.668151 4.215442 6 7 8 9 10 6 C 0.000000 7 C 1.370296 0.000000 8 H 1.089062 2.121019 0.000000 9 H 2.147303 1.086367 2.461094 0.000000 10 H 2.139381 1.076981 3.083411 1.832273 0.000000 11 C 3.294944 3.061385 4.189531 3.871703 2.731872 12 C 2.953424 2.346862 3.708789 2.855338 2.251177 13 H 3.611701 3.743484 4.374547 4.584726 3.605890 14 H 4.032396 3.641198 5.024903 4.459671 3.002618 15 H 3.586666 2.595001 4.344397 2.832629 2.270383 16 H 2.819575 2.450832 3.284241 2.748003 2.799685 11 12 13 14 15 11 C 0.000000 12 C 1.371693 0.000000 13 H 1.080300 2.157522 0.000000 14 H 1.086592 2.127254 1.824281 0.000000 15 H 2.143617 1.085632 3.087959 2.466176 0.000000 16 H 2.145781 1.077769 2.533931 3.093272 1.831610 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.217192 -0.876314 -0.268604 2 6 0 -0.199589 -1.476637 0.435258 3 1 0 -1.701760 -1.442022 -1.063196 4 1 0 0.130090 -1.102985 1.393351 5 1 0 0.026953 -2.526256 0.263711 6 6 0 -1.456095 0.520201 -0.224000 7 6 0 -0.666776 1.382601 0.490809 8 1 0 -2.186894 0.932543 -0.918236 9 1 0 -0.785450 2.459368 0.409069 10 1 0 -0.060593 1.039450 1.312197 11 6 0 1.686489 -0.467448 -0.150706 12 6 0 1.473994 0.876200 -0.326762 13 1 0 1.644428 -1.178290 -0.963100 14 1 0 2.229924 -0.811143 0.725213 15 1 0 1.914611 1.605255 0.346240 16 1 0 1.063702 1.272468 -1.241212 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4085933 3.4284520 2.2193515 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3648615044 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\TS 631G OPT guess1_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999817 -0.002536 0.004082 0.018528 Ang= -2.19 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.538380303 A.U. after 12 cycles NFock= 12 Conv=0.10D-07 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000872158 -0.000564198 -0.002299379 2 6 -0.004792410 0.003785025 0.009122073 3 1 -0.000111655 0.000255747 0.001200548 4 1 0.001012406 0.000777851 0.004933996 5 1 -0.000184326 -0.000190848 0.000427579 6 6 0.000312697 0.000902194 0.001040739 7 6 0.000298120 0.000340567 0.004547509 8 1 -0.000047776 -0.000084927 -0.001099143 9 1 0.000200635 0.000335634 0.000613843 10 1 0.001516908 -0.000564446 0.007922075 11 6 0.000346068 -0.003475342 -0.007024375 12 6 -0.000721992 -0.000343555 -0.005720915 13 1 0.001972363 0.000723648 -0.004315307 14 1 -0.000298878 -0.001706601 -0.002646910 15 1 -0.000036427 0.000394032 0.001831302 16 1 -0.000337891 -0.000584780 -0.008533634 ------------------------------------------------------------------- Cartesian Forces: Max 0.009122073 RMS 0.003059702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006757553 RMS 0.001362687 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00676 0.00729 0.01059 0.01096 0.01173 Eigenvalues --- 0.01273 0.01481 0.01543 0.01663 0.01898 Eigenvalues --- 0.01975 0.02057 0.02249 0.02653 0.02837 Eigenvalues --- 0.03220 0.03888 0.04335 0.04575 0.05790 Eigenvalues --- 0.06622 0.07325 0.07769 0.08999 0.09985 Eigenvalues --- 0.12565 0.12832 0.15830 0.22714 0.23770 Eigenvalues --- 0.26623 0.29007 0.31286 0.32310 0.33542 Eigenvalues --- 0.35241 0.35280 0.36321 0.36334 0.56068 Eigenvalues --- 0.57249 0.62622 Eigenvectors required to have negative eigenvalues: D40 D41 D4 A21 A10 1 -0.30461 -0.27587 -0.25015 0.22875 0.22476 A33 A20 A23 A8 A29 1 0.21953 -0.21146 -0.20594 -0.20510 -0.20375 RFO step: Lambda0=1.130489994D-03 Lambda=-7.89099961D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.493 Iteration 1 RMS(Cart)= 0.02766011 RMS(Int)= 0.00075059 Iteration 2 RMS(Cart)= 0.00078381 RMS(Int)= 0.00022994 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00022994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59886 0.00057 0.00000 0.00554 0.00544 2.60429 R2 2.05816 -0.00004 0.00000 -0.00009 -0.00009 2.05808 R3 2.67869 0.00058 0.00000 -0.00626 -0.00628 2.67241 R4 2.04077 0.00081 0.00000 0.00184 0.00167 2.04244 R5 2.05490 0.00009 0.00000 0.00012 0.00012 2.05501 R6 4.40951 0.00636 0.00000 0.12066 0.12064 4.53015 R7 4.31355 0.00469 0.00000 0.08772 0.08778 4.40133 R8 4.20050 0.00328 0.00000 0.05633 0.05632 4.25682 R9 2.58948 0.00074 0.00000 0.00696 0.00704 2.59652 R10 2.05803 0.00002 0.00000 -0.00014 -0.00014 2.05789 R11 2.05294 0.00016 0.00000 0.00026 0.00026 2.05320 R12 2.03520 0.00102 0.00000 0.00302 0.00326 2.03846 R13 4.63140 0.00648 0.00000 0.10672 0.10663 4.73803 R14 4.25411 0.00676 0.00000 0.13707 0.13715 4.39125 R15 2.59212 0.00056 0.00000 0.00743 0.00747 2.59959 R16 2.04147 0.00031 0.00000 0.00185 0.00193 2.04340 R17 2.05336 0.00004 0.00000 -0.00054 -0.00058 2.05279 R18 2.05155 -0.00001 0.00000 -0.00059 -0.00059 2.05096 R19 2.03669 0.00089 0.00000 0.00171 0.00160 2.03829 A1 2.06675 -0.00015 0.00000 0.00090 0.00117 2.06792 A2 2.13964 0.00040 0.00000 -0.00372 -0.00426 2.13538 A3 2.04845 -0.00018 0.00000 0.00200 0.00226 2.05070 A4 2.12812 0.00022 0.00000 -0.00513 -0.00525 2.12287 A5 2.08836 0.00016 0.00000 -0.00007 0.00016 2.08851 A6 1.79489 -0.00063 0.00000 -0.02568 -0.02558 1.76931 A7 1.99362 0.00001 0.00000 -0.00240 -0.00270 1.99092 A8 1.81953 -0.00122 0.00000 0.02817 0.02809 1.84762 A9 1.43461 0.00104 0.00000 0.01951 0.01954 1.45416 A10 1.27067 0.00120 0.00000 -0.02847 -0.02859 1.24208 A11 1.63799 0.00056 0.00000 -0.03791 -0.03798 1.60001 A12 2.14048 0.00033 0.00000 -0.00301 -0.00338 2.13710 A13 2.05562 -0.00023 0.00000 0.00154 0.00167 2.05729 A14 2.07233 -0.00010 0.00000 -0.00113 -0.00101 2.07132 A15 2.11954 -0.00021 0.00000 -0.00458 -0.00499 2.11455 A16 2.11945 0.00002 0.00000 -0.00295 -0.00372 2.11573 A17 1.58058 0.00018 0.00000 -0.00867 -0.00880 1.57178 A18 2.02048 0.00003 0.00000 -0.00459 -0.00497 2.01551 A19 1.63935 -0.00006 0.00000 -0.01934 -0.01943 1.61992 A20 1.69839 0.00053 0.00000 0.08114 0.08125 1.77964 A21 1.42177 -0.00057 0.00000 -0.08625 -0.08589 1.33588 A22 1.82753 -0.00010 0.00000 -0.00604 -0.00596 1.82157 A23 1.87437 -0.00012 0.00000 0.04832 0.04857 1.92295 A24 2.14361 -0.00032 0.00000 -0.01338 -0.01403 2.12958 A25 2.08378 0.00062 0.00000 0.00025 0.00020 2.08398 A26 2.00154 -0.00001 0.00000 0.00171 0.00179 2.00333 A27 1.65409 0.00024 0.00000 -0.00507 -0.00501 1.64907 A28 1.34554 -0.00047 0.00000 -0.01717 -0.01699 1.32855 A29 1.90874 0.00036 0.00000 0.07424 0.07424 1.98298 A30 2.11225 0.00028 0.00000 0.00074 0.00035 2.11259 A31 2.12708 -0.00058 0.00000 -0.01285 -0.01376 2.11332 A32 2.01925 0.00029 0.00000 -0.00013 -0.00040 2.01885 A33 1.22838 0.00051 0.00000 -0.04280 -0.04291 1.18547 A34 1.25108 -0.00034 0.00000 -0.06918 -0.06966 1.18142 D1 -2.83272 -0.00079 0.00000 0.01945 0.01945 -2.81326 D2 -0.11576 0.00029 0.00000 -0.00210 -0.00212 -0.11788 D3 1.42457 0.00118 0.00000 0.00626 0.00631 1.43088 D4 0.56933 -0.00109 0.00000 0.02280 0.02282 0.59214 D5 -2.99690 -0.00002 0.00000 0.00124 0.00124 -2.99566 D6 -1.45658 0.00088 0.00000 0.00961 0.00968 -1.44690 D7 0.03581 -0.00050 0.00000 -0.01586 -0.01581 0.02000 D8 2.99117 -0.00053 0.00000 -0.03221 -0.03221 2.95896 D9 -2.84790 -0.00080 0.00000 -0.01241 -0.01234 -2.86023 D10 0.10746 -0.00083 0.00000 -0.02876 -0.02874 0.07873 D11 -1.81135 0.00109 0.00000 0.00543 0.00562 -1.80573 D12 -2.13435 0.00112 0.00000 0.00698 0.00695 -2.12740 D13 1.73371 0.00004 0.00000 0.02533 0.02540 1.75910 D14 1.41070 0.00006 0.00000 0.02688 0.02673 1.43743 D15 0.20223 -0.00059 0.00000 -0.00840 -0.00834 0.19389 D16 -0.12077 -0.00057 0.00000 -0.00685 -0.00701 -0.12778 D17 1.79152 0.00018 0.00000 0.00223 0.00177 1.79329 D18 -0.44496 0.00084 0.00000 0.00720 0.00724 -0.43772 D19 -2.41912 0.00055 0.00000 0.00657 0.00604 -2.41308 D20 1.84796 0.00011 0.00000 0.01355 0.01367 1.86163 D21 -0.45631 0.00065 0.00000 0.00320 0.00321 -0.45311 D22 2.99941 0.00044 0.00000 0.00299 0.00293 3.00234 D23 -0.38432 -0.00033 0.00000 -0.05848 -0.05844 -0.44276 D24 1.34223 0.00041 0.00000 0.03131 0.03130 1.37354 D25 0.04575 0.00048 0.00000 0.01922 0.01918 0.06493 D26 2.94520 -0.00030 0.00000 -0.04225 -0.04218 2.90302 D27 -1.61143 0.00044 0.00000 0.04754 0.04756 -1.56387 D28 1.62377 0.00049 0.00000 0.04025 0.04006 1.66383 D29 -1.74698 -0.00028 0.00000 -0.01794 -0.01803 -1.76501 D30 -0.03713 -0.00006 0.00000 0.00034 0.00016 -0.03697 D31 -2.04511 0.00014 0.00000 -0.00044 -0.00058 -2.04569 D32 2.11628 0.00033 0.00000 0.00594 0.00588 2.12215 D33 0.08086 0.00024 0.00000 0.00261 0.00294 0.08381 D34 -2.11419 0.00064 0.00000 -0.00733 -0.00764 -2.12184 D35 2.06133 0.00039 0.00000 -0.00986 -0.00996 2.05137 D36 0.08887 0.00024 0.00000 0.00256 0.00299 0.09186 D37 0.10841 -0.00044 0.00000 -0.00241 -0.00269 0.10572 D38 1.46626 -0.00086 0.00000 -0.02552 -0.02556 1.44070 D39 -1.92209 -0.00084 0.00000 -0.08588 -0.08575 -2.00784 D40 2.24618 -0.00094 0.00000 0.04956 0.04918 2.29536 D41 -2.67915 -0.00136 0.00000 0.02645 0.02631 -2.65284 D42 0.21568 -0.00134 0.00000 -0.03391 -0.03388 0.18180 D43 -1.26203 0.00002 0.00000 0.01283 0.01262 -1.24940 D44 0.09582 -0.00040 0.00000 -0.01028 -0.01025 0.08558 D45 2.99066 -0.00038 0.00000 -0.07064 -0.07044 2.92022 D46 0.20833 -0.00046 0.00000 -0.00561 -0.00536 0.20297 D47 -1.90776 0.00005 0.00000 -0.03259 -0.03237 -1.94013 D48 1.58470 -0.00100 0.00000 0.00267 0.00275 1.58745 D49 -0.04064 -0.00008 0.00000 -0.00070 -0.00086 -0.04150 D50 1.85837 0.00018 0.00000 0.04280 0.04268 1.90105 D51 -1.51766 0.00021 0.00000 -0.01430 -0.01422 -1.53188 Item Value Threshold Converged? Maximum Force 0.006758 0.000450 NO RMS Force 0.001363 0.000300 NO Maximum Displacement 0.145360 0.001800 NO RMS Displacement 0.027893 0.001200 NO Predicted change in Energy=-2.854214D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.615984 0.715632 0.199145 2 6 0 -1.385437 -0.427350 0.171167 3 1 0 -1.080947 1.661588 -0.074875 4 1 0 -1.091331 -1.321782 0.701873 5 1 0 -2.454608 -0.351997 -0.012627 6 6 0 0.796322 0.675729 0.259980 7 6 0 1.500621 -0.503995 0.272248 8 1 0 1.339148 1.606837 0.104170 9 1 0 2.583977 -0.512770 0.190053 10 1 0 1.055287 -1.417348 0.634279 11 6 0 -0.650730 -1.614194 -1.566383 12 6 0 0.718639 -1.524777 -1.662446 13 1 0 -1.308708 -0.992054 -2.157362 14 1 0 -1.100742 -2.531758 -1.198163 15 1 0 1.351561 -2.380894 -1.451755 16 1 0 1.187376 -0.719638 -2.206003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378133 0.000000 3 H 1.089087 2.125303 0.000000 4 H 2.151685 1.080812 3.082846 0.000000 5 H 2.136637 1.087467 2.438308 1.819208 0.000000 6 C 1.414179 2.446374 2.146668 2.783623 3.420392 7 C 2.443941 2.888844 3.387437 2.751649 3.968386 8 H 2.150769 3.400849 2.427326 3.852439 4.271213 9 H 3.427653 3.970378 4.269623 3.797940 5.045222 10 H 2.744465 2.674266 3.813953 2.149807 3.724623 11 C 2.923420 2.228783 3.624974 2.329081 2.694675 12 C 3.204086 2.998936 3.988961 2.984494 3.763882 13 H 2.991518 2.397254 3.380894 2.886382 2.514487 14 H 3.568333 2.526786 4.341235 2.252613 2.826624 15 H 4.023080 3.733814 4.914728 3.424551 4.546914 16 H 3.331192 3.515072 3.918830 3.743103 4.267329 6 7 8 9 10 6 C 0.000000 7 C 1.374021 0.000000 8 H 1.088990 2.123661 0.000000 9 H 2.147819 1.086505 2.459616 0.000000 10 H 2.141992 1.078704 3.083389 1.830981 0.000000 11 C 3.267003 3.039970 4.138285 3.842074 2.791443 12 C 2.923008 2.323044 3.648694 2.816984 2.323751 13 H 3.613335 3.746136 4.345101 4.570894 3.682744 14 H 4.001625 3.611235 4.977660 4.424998 3.041087 15 H 3.547008 2.552873 4.280544 2.775657 2.316837 16 H 2.860252 2.507260 3.282136 2.781074 2.927703 11 12 13 14 15 11 C 0.000000 12 C 1.375643 0.000000 13 H 1.081319 2.153804 0.000000 14 H 1.086287 2.130661 1.825925 0.000000 15 H 2.147123 1.085319 3.082822 2.469991 0.000000 16 H 2.141956 1.078617 2.511376 3.087879 1.831835 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247163 -0.827694 -0.281720 2 6 0 -0.269149 -1.473772 0.443070 3 1 0 -1.742371 -1.370940 -1.085313 4 1 0 0.042985 -1.119642 1.415346 5 1 0 -0.088248 -2.533281 0.277840 6 6 0 -1.415998 0.575796 -0.241583 7 6 0 -0.603135 1.395052 0.504076 8 1 0 -2.089634 1.028533 -0.967629 9 1 0 -0.667404 2.476523 0.421721 10 1 0 -0.085231 1.025966 1.375370 11 6 0 1.657990 -0.527096 -0.154771 12 6 0 1.495031 0.829202 -0.316928 13 1 0 1.633461 -1.211532 -0.991548 14 1 0 2.175706 -0.900740 0.724080 15 1 0 1.942796 1.533598 0.376795 16 1 0 1.172481 1.242586 -1.259526 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3796590 3.4514284 2.2390727 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3634089365 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\TS 631G OPT guess1_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999794 -0.002592 0.004017 0.019724 Ang= -2.33 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.541181002 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001451736 -0.000300159 -0.001993311 2 6 -0.003766674 0.002284895 0.005744379 3 1 -0.000086681 0.000231728 0.000943306 4 1 0.001293672 0.000258102 0.003367642 5 1 -0.000154351 -0.000071766 0.000288428 6 6 -0.000473843 0.001287906 0.001164870 7 6 -0.000140809 -0.000467285 0.001456874 8 1 -0.000085707 -0.000016741 -0.000768295 9 1 0.000189860 0.000372621 0.000681478 10 1 0.001075599 -0.000596093 0.005529979 11 6 -0.001014515 -0.002589137 -0.004050699 12 6 0.000209278 0.000157490 -0.002263453 13 1 0.001403761 0.000963538 -0.002770272 14 1 -0.000338331 -0.001487363 -0.002206810 15 1 -0.000107593 0.000054499 0.001108105 16 1 0.000544596 -0.000082236 -0.006232221 ------------------------------------------------------------------- Cartesian Forces: Max 0.006232221 RMS 0.002036859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004075586 RMS 0.000902733 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00732 0.00693 0.01069 0.01110 0.01175 Eigenvalues --- 0.01277 0.01477 0.01540 0.01662 0.01939 Eigenvalues --- 0.01976 0.02068 0.02242 0.02658 0.02820 Eigenvalues --- 0.03230 0.03798 0.04275 0.04533 0.05693 Eigenvalues --- 0.06531 0.07189 0.07630 0.08899 0.09927 Eigenvalues --- 0.12553 0.12785 0.15744 0.22341 0.23220 Eigenvalues --- 0.26537 0.28992 0.31226 0.32341 0.33541 Eigenvalues --- 0.35239 0.35280 0.36320 0.36333 0.56061 Eigenvalues --- 0.57206 0.62658 Eigenvectors required to have negative eigenvalues: D40 D41 D4 A21 A10 1 -0.29658 -0.27698 -0.24416 0.23094 0.22332 A33 A20 A23 A8 A11 1 0.21971 -0.21635 -0.21039 -0.20435 0.20266 RFO step: Lambda0=3.223889473D-04 Lambda=-4.07126450D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.691 Iteration 1 RMS(Cart)= 0.02987863 RMS(Int)= 0.00092450 Iteration 2 RMS(Cart)= 0.00091138 RMS(Int)= 0.00031917 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00031917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60429 0.00078 0.00000 0.00379 0.00373 2.60803 R2 2.05808 0.00000 0.00000 0.00021 0.00021 2.05828 R3 2.67241 -0.00019 0.00000 -0.00927 -0.00932 2.66309 R4 2.04244 0.00088 0.00000 0.00520 0.00516 2.04760 R5 2.05501 0.00010 0.00000 0.00002 0.00002 2.05503 R6 4.53015 0.00399 0.00000 0.12655 0.12653 4.65668 R7 4.40133 0.00278 0.00000 0.08309 0.08306 4.48438 R8 4.25682 0.00232 0.00000 0.08318 0.08315 4.33997 R9 2.59652 0.00107 0.00000 0.00689 0.00689 2.60342 R10 2.05789 0.00005 0.00000 -0.00009 -0.00009 2.05780 R11 2.05320 0.00014 0.00000 0.00043 0.00043 2.05363 R12 2.03846 0.00102 0.00000 0.00593 0.00616 2.04462 R13 4.73803 0.00393 0.00000 0.09507 0.09516 4.83320 R14 4.39125 0.00408 0.00000 0.13775 0.13774 4.52899 R15 2.59959 0.00138 0.00000 0.00970 0.00975 2.60934 R16 2.04340 0.00035 0.00000 0.00230 0.00225 2.04564 R17 2.05279 0.00022 0.00000 -0.00036 -0.00023 2.05256 R18 2.05096 0.00011 0.00000 0.00035 0.00035 2.05130 R19 2.03829 0.00147 0.00000 0.00758 0.00737 2.04566 A1 2.06792 -0.00016 0.00000 0.00216 0.00246 2.07037 A2 2.13538 0.00045 0.00000 -0.00371 -0.00431 2.13107 A3 2.05070 -0.00020 0.00000 0.00347 0.00373 2.05443 A4 2.12287 0.00007 0.00000 -0.00889 -0.00912 2.11375 A5 2.08851 0.00007 0.00000 0.00334 0.00367 2.09219 A6 1.76931 -0.00041 0.00000 -0.03255 -0.03228 1.73703 A7 1.99092 0.00013 0.00000 0.00510 0.00499 1.99590 A8 1.84762 -0.00080 0.00000 0.01537 0.01499 1.86260 A9 1.45416 0.00070 0.00000 0.02429 0.02411 1.47827 A10 1.24208 0.00075 0.00000 -0.01273 -0.01289 1.22920 A11 1.60001 0.00033 0.00000 -0.02945 -0.02943 1.57058 A12 2.13710 0.00011 0.00000 -0.00677 -0.00736 2.12974 A13 2.05729 -0.00016 0.00000 0.00286 0.00306 2.06035 A14 2.07132 0.00005 0.00000 0.00036 0.00054 2.07186 A15 2.11455 -0.00019 0.00000 -0.00728 -0.00781 2.10675 A16 2.11573 -0.00005 0.00000 -0.00648 -0.00814 2.10759 A17 1.57178 0.00020 0.00000 0.00645 0.00622 1.57800 A18 2.01551 0.00001 0.00000 -0.00599 -0.00648 2.00902 A19 1.61992 -0.00006 0.00000 -0.02304 -0.02304 1.59688 A20 1.77964 0.00064 0.00000 0.08431 0.08456 1.86421 A21 1.33588 -0.00056 0.00000 -0.08728 -0.08702 1.24886 A22 1.82157 -0.00032 0.00000 -0.02122 -0.02107 1.80050 A23 1.92295 0.00007 0.00000 0.04328 0.04339 1.96633 A24 2.12958 -0.00022 0.00000 -0.01040 -0.01069 2.11889 A25 2.08398 0.00044 0.00000 -0.00059 -0.00043 2.08355 A26 2.00333 -0.00002 0.00000 0.00158 0.00138 2.00471 A27 1.64907 0.00018 0.00000 0.00192 0.00177 1.65084 A28 1.32855 -0.00023 0.00000 -0.01074 -0.01047 1.31807 A29 1.98298 0.00032 0.00000 0.06815 0.06802 2.05100 A30 2.11259 0.00008 0.00000 -0.00430 -0.00475 2.10785 A31 2.11332 -0.00035 0.00000 -0.00874 -0.01000 2.10332 A32 2.01885 0.00021 0.00000 -0.00516 -0.00565 2.01320 A33 1.18547 0.00025 0.00000 -0.03160 -0.03183 1.15364 A34 1.18142 -0.00042 0.00000 -0.06636 -0.06687 1.11455 D1 -2.81326 -0.00048 0.00000 0.00716 0.00729 -2.80597 D2 -0.11788 0.00024 0.00000 0.00731 0.00739 -0.11049 D3 1.43088 0.00084 0.00000 0.01787 0.01777 1.44864 D4 0.59214 -0.00086 0.00000 -0.00191 -0.00176 0.59038 D5 -2.99566 -0.00014 0.00000 -0.00177 -0.00166 -2.99732 D6 -1.44690 0.00046 0.00000 0.00879 0.00871 -1.43819 D7 0.02000 -0.00023 0.00000 -0.01093 -0.01082 0.00918 D8 2.95896 -0.00022 0.00000 -0.03118 -0.03112 2.92784 D9 -2.86023 -0.00061 0.00000 -0.01974 -0.01963 -2.87986 D10 0.07873 -0.00061 0.00000 -0.03999 -0.03993 0.03880 D11 -1.80573 0.00073 0.00000 0.01674 0.01694 -1.78879 D12 -2.12740 0.00065 0.00000 0.01110 0.01140 -2.11600 D13 1.75910 0.00005 0.00000 0.01677 0.01691 1.77601 D14 1.43743 -0.00002 0.00000 0.01113 0.01137 1.44879 D15 0.19389 -0.00042 0.00000 -0.01898 -0.01877 0.17512 D16 -0.12778 -0.00049 0.00000 -0.02462 -0.02431 -0.15210 D17 1.79329 0.00020 0.00000 0.01332 0.01321 1.80650 D18 -0.43772 0.00072 0.00000 0.03297 0.03315 -0.40457 D19 -2.41308 0.00040 0.00000 0.02147 0.02118 -2.39190 D20 1.86163 0.00011 0.00000 0.02933 0.02933 1.89095 D21 -0.45311 0.00058 0.00000 0.02840 0.02887 -0.42424 D22 3.00234 0.00048 0.00000 0.01068 0.01060 3.01293 D23 -0.44276 -0.00043 0.00000 -0.06850 -0.06834 -0.51110 D24 1.37354 0.00044 0.00000 0.03397 0.03398 1.40752 D25 0.06493 0.00050 0.00000 0.03082 0.03075 0.09569 D26 2.90302 -0.00041 0.00000 -0.04836 -0.04818 2.85484 D27 -1.56387 0.00046 0.00000 0.05411 0.05414 -1.50973 D28 1.66383 0.00053 0.00000 0.05333 0.05314 1.71697 D29 -1.76501 -0.00037 0.00000 -0.02182 -0.02182 -1.78683 D30 -0.03697 -0.00011 0.00000 -0.00642 -0.00654 -0.04351 D31 -2.04569 0.00019 0.00000 0.01124 0.01065 -2.03504 D32 2.12215 0.00037 0.00000 0.01887 0.01881 2.14096 D33 0.08381 0.00027 0.00000 0.01745 0.01813 0.10193 D34 -2.12184 0.00044 0.00000 -0.00131 -0.00157 -2.12340 D35 2.05137 0.00039 0.00000 0.00298 0.00316 2.05453 D36 0.09186 0.00028 0.00000 0.01860 0.01928 0.11114 D37 0.10572 -0.00035 0.00000 -0.01295 -0.01323 0.09249 D38 1.44070 -0.00052 0.00000 -0.02407 -0.02409 1.41661 D39 -2.00784 -0.00072 0.00000 -0.09582 -0.09560 -2.10344 D40 2.29536 -0.00072 0.00000 0.01971 0.01939 2.31476 D41 -2.65284 -0.00089 0.00000 0.00858 0.00854 -2.64430 D42 0.18180 -0.00109 0.00000 -0.06316 -0.06298 0.11883 D43 -1.24940 -0.00014 0.00000 -0.00722 -0.00744 -1.25685 D44 0.08558 -0.00031 0.00000 -0.01834 -0.01830 0.06728 D45 2.92022 -0.00051 0.00000 -0.09009 -0.08981 2.83041 D46 0.20297 -0.00031 0.00000 -0.01549 -0.01534 0.18763 D47 -1.94013 0.00027 0.00000 -0.01847 -0.01822 -1.95835 D48 1.58745 -0.00039 0.00000 0.00762 0.00771 1.59516 D49 -0.04150 -0.00011 0.00000 -0.00794 -0.00810 -0.04960 D50 1.90105 0.00014 0.00000 0.04423 0.04436 1.94541 D51 -1.53188 -0.00007 0.00000 -0.02367 -0.02326 -1.55514 Item Value Threshold Converged? Maximum Force 0.004076 0.000450 NO RMS Force 0.000903 0.000300 NO Maximum Displacement 0.149143 0.001800 NO RMS Displacement 0.030056 0.001200 NO Predicted change in Energy=-1.938775D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.620708 0.713915 0.208114 2 6 0 -1.388980 -0.432532 0.197379 3 1 0 -1.091455 1.659983 -0.055895 4 1 0 -1.075649 -1.321445 0.731908 5 1 0 -2.461365 -0.364380 0.030187 6 6 0 0.787303 0.671507 0.249077 7 6 0 1.482071 -0.517956 0.270168 8 1 0 1.333297 1.592768 0.051691 9 1 0 2.565135 -0.529662 0.181727 10 1 0 1.047996 -1.404494 0.713202 11 6 0 -0.643191 -1.593504 -1.585473 12 6 0 0.733113 -1.510963 -1.660275 13 1 0 -1.279863 -0.974032 -2.204122 14 1 0 -1.103509 -2.511630 -1.232045 15 1 0 1.354359 -2.370828 -1.430054 16 1 0 1.205889 -0.745520 -2.262289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380108 0.000000 3 H 1.089197 2.128682 0.000000 4 H 2.150353 1.083543 3.083796 0.000000 5 H 2.140653 1.087477 2.445836 1.824444 0.000000 6 C 1.409245 2.440858 2.144720 2.770483 3.416844 7 C 2.437834 2.873244 3.387148 2.720428 3.953715 8 H 2.148252 3.396154 2.428068 3.841660 4.269702 9 H 3.420054 3.955339 4.268683 3.766288 5.031499 10 H 2.743600 2.673880 3.815728 2.125350 3.723434 11 C 2.922609 2.254466 3.622945 2.373034 2.725226 12 C 3.205275 3.019466 3.994744 3.005009 3.791702 13 H 3.017040 2.464211 3.404176 2.963558 2.599953 14 H 3.565290 2.539172 4.334262 2.296612 2.836843 15 H 4.012495 3.732484 4.910983 3.417634 4.551690 16 H 3.401367 3.589049 3.991542 3.808192 4.341597 6 7 8 9 10 6 C 0.000000 7 C 1.377669 0.000000 8 H 1.088941 2.127210 0.000000 9 H 2.146632 1.086732 2.457446 0.000000 10 H 2.143164 1.081965 3.082624 1.830166 0.000000 11 C 3.246870 3.019428 4.091350 3.814198 2.860025 12 C 2.900300 2.296434 3.595023 2.777090 2.396639 13 H 3.605435 3.736093 4.301832 4.546839 3.756994 14 H 3.987638 3.593967 4.942882 4.402942 3.104627 15 H 3.520915 2.517975 4.231561 2.730149 2.370908 16 H 2.913785 2.557617 3.292162 2.804882 3.051676 11 12 13 14 15 11 C 0.000000 12 C 1.380805 0.000000 13 H 1.082508 2.153169 0.000000 14 H 1.086167 2.134924 1.827632 0.000000 15 H 2.149091 1.085503 3.080478 2.469848 0.000000 16 H 2.143887 1.082516 2.496910 3.084456 1.832017 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.294756 -0.751280 -0.295365 2 6 0 -0.376477 -1.459444 0.452943 3 1 0 -1.817733 -1.264267 -1.101398 4 1 0 -0.063988 -1.112185 1.430607 5 1 0 -0.263637 -2.530203 0.300138 6 6 0 -1.362956 0.655899 -0.261179 7 6 0 -0.509378 1.410079 0.513798 8 1 0 -1.963605 1.157984 -1.018095 9 1 0 -0.499990 2.493926 0.435221 10 1 0 -0.100184 1.012856 1.433266 11 6 0 1.621901 -0.618267 -0.164735 12 6 0 1.535461 0.753262 -0.299118 13 1 0 1.585601 -1.272825 -1.026164 14 1 0 2.114544 -1.038213 0.707450 15 1 0 2.006947 1.412805 0.422699 16 1 0 1.319273 1.198634 -1.261795 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3659184 3.4531568 2.2523999 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2418935026 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.26D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\TS 631G OPT guess1_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999529 -0.002883 0.004426 0.030238 Ang= -3.52 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.543058384 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000244493 0.000329089 -0.001449342 2 6 -0.002074128 0.000112667 0.003141746 3 1 -0.000089302 0.000036838 0.000472876 4 1 0.000244553 0.000801203 0.001275012 5 1 -0.000014550 -0.000086827 0.000449282 6 6 0.000455978 0.001157079 0.000786582 7 6 0.000514801 -0.000848208 -0.000050841 8 1 -0.000125937 0.000092752 -0.000298034 9 1 0.000183147 0.000252705 0.000518956 10 1 0.000960398 -0.000290449 0.002043590 11 6 -0.000462202 -0.001799767 -0.002125287 12 6 0.000093327 0.000673841 -0.000373193 13 1 0.001085942 0.000984604 -0.001415448 14 1 -0.000415313 -0.000853210 -0.001136580 15 1 -0.000326271 -0.000248019 0.000459254 16 1 0.000214050 -0.000314298 -0.002298574 ------------------------------------------------------------------- Cartesian Forces: Max 0.003141746 RMS 0.001007911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002005122 RMS 0.000483970 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00625 0.00718 0.01004 0.01089 0.01182 Eigenvalues --- 0.01257 0.01479 0.01534 0.01650 0.01946 Eigenvalues --- 0.01971 0.02099 0.02231 0.02660 0.02803 Eigenvalues --- 0.03175 0.03765 0.04216 0.04494 0.05608 Eigenvalues --- 0.06439 0.07042 0.07504 0.08822 0.09883 Eigenvalues --- 0.12574 0.12729 0.15673 0.22009 0.22707 Eigenvalues --- 0.26528 0.28990 0.31210 0.32381 0.33538 Eigenvalues --- 0.35238 0.35280 0.36320 0.36332 0.56071 Eigenvalues --- 0.57170 0.62690 Eigenvectors required to have negative eigenvalues: D40 D41 D4 A10 A33 1 -0.30200 -0.29140 -0.25842 0.23092 0.22155 A23 A8 A21 A11 A20 1 -0.21161 -0.21091 0.20971 0.20486 -0.19821 RFO step: Lambda0=3.015809587D-04 Lambda=-1.24374990D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03165273 RMS(Int)= 0.00131031 Iteration 2 RMS(Cart)= 0.00117647 RMS(Int)= 0.00055889 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00055888 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60803 0.00081 0.00000 0.01334 0.01340 2.62143 R2 2.05828 -0.00004 0.00000 -0.00038 -0.00038 2.05791 R3 2.66309 0.00116 0.00000 -0.00405 -0.00384 2.65925 R4 2.04760 -0.00027 0.00000 -0.00136 -0.00162 2.04598 R5 2.05503 -0.00006 0.00000 -0.00026 -0.00026 2.05477 R6 4.65668 0.00201 0.00000 0.10472 0.10476 4.76145 R7 4.48438 0.00127 0.00000 0.07908 0.07924 4.56363 R8 4.33997 0.00117 0.00000 0.06967 0.06969 4.40966 R9 2.60342 0.00144 0.00000 0.01366 0.01383 2.61724 R10 2.05780 0.00007 0.00000 0.00013 0.00013 2.05793 R11 2.05363 0.00013 0.00000 0.00099 0.00099 2.05462 R12 2.04462 0.00047 0.00000 0.00350 0.00387 2.04848 R13 4.83320 0.00130 0.00000 0.04759 0.04783 4.88102 R14 4.52899 0.00155 0.00000 0.09190 0.09142 4.62041 R15 2.60934 0.00080 0.00000 0.01045 0.01025 2.61960 R16 2.04564 0.00026 0.00000 -0.00088 -0.00089 2.04475 R17 2.05256 0.00032 0.00000 -0.00433 -0.00442 2.04813 R18 2.05130 0.00011 0.00000 0.00004 0.00004 2.05135 R19 2.04566 0.00062 0.00000 0.00276 0.00245 2.04811 A1 2.07037 -0.00024 0.00000 -0.00383 -0.00366 2.06672 A2 2.13107 0.00042 0.00000 0.00395 0.00350 2.13457 A3 2.05443 -0.00014 0.00000 -0.00094 -0.00069 2.05374 A4 2.11375 0.00030 0.00000 -0.00292 -0.00300 2.11076 A5 2.09219 -0.00004 0.00000 -0.00626 -0.00608 2.08611 A6 1.73703 -0.00054 0.00000 -0.03839 -0.03831 1.69873 A7 1.99590 -0.00013 0.00000 -0.00893 -0.01000 1.98591 A8 1.86260 -0.00030 0.00000 0.04650 0.04640 1.90900 A9 1.47827 0.00058 0.00000 0.03764 0.03765 1.51592 A10 1.22920 0.00046 0.00000 -0.04553 -0.04584 1.18336 A11 1.57058 0.00025 0.00000 -0.05769 -0.05775 1.51282 A12 2.12974 0.00010 0.00000 0.00232 0.00188 2.13162 A13 2.06035 -0.00025 0.00000 -0.00406 -0.00406 2.05629 A14 2.07186 0.00013 0.00000 -0.00362 -0.00353 2.06833 A15 2.10675 0.00003 0.00000 -0.00915 -0.00984 2.09691 A16 2.10759 -0.00015 0.00000 -0.00586 -0.00755 2.10004 A17 1.57800 0.00002 0.00000 0.00471 0.00403 1.58203 A18 2.00902 -0.00002 0.00000 -0.01410 -0.01531 1.99371 A19 1.59688 0.00024 0.00000 -0.01010 -0.00974 1.58713 A20 1.86421 0.00013 0.00000 0.08432 0.08464 1.94884 A21 1.24886 -0.00007 0.00000 -0.08747 -0.08758 1.16128 A22 1.80050 0.00005 0.00000 -0.01041 -0.01038 1.79013 A23 1.96633 -0.00010 0.00000 0.06566 0.06619 2.03252 A24 2.11889 -0.00031 0.00000 -0.02586 -0.02684 2.09205 A25 2.08355 0.00048 0.00000 0.00023 -0.00008 2.08347 A26 2.00471 -0.00007 0.00000 0.00413 0.00384 2.00855 A27 1.65084 0.00069 0.00000 0.02981 0.02976 1.68061 A28 1.31807 -0.00019 0.00000 -0.00722 -0.00687 1.31121 A29 2.05100 -0.00015 0.00000 0.06735 0.06772 2.11872 A30 2.10785 -0.00003 0.00000 -0.00318 -0.00435 2.10349 A31 2.10332 -0.00047 0.00000 -0.03234 -0.03460 2.06872 A32 2.01320 0.00037 0.00000 0.00247 0.00107 2.01427 A33 1.15364 0.00011 0.00000 -0.05683 -0.05726 1.09638 A34 1.11455 0.00007 0.00000 -0.06719 -0.06822 1.04633 D1 -2.80597 -0.00014 0.00000 0.03940 0.03925 -2.76672 D2 -0.11049 0.00015 0.00000 -0.00983 -0.00996 -0.12045 D3 1.44864 0.00051 0.00000 0.01101 0.01100 1.45965 D4 0.59038 -0.00028 0.00000 0.04332 0.04325 0.63364 D5 -2.99732 0.00001 0.00000 -0.00591 -0.00596 -3.00328 D6 -1.43819 0.00037 0.00000 0.01493 0.01500 -1.42318 D7 0.00918 -0.00001 0.00000 -0.00643 -0.00662 0.00256 D8 2.92784 -0.00013 0.00000 -0.03462 -0.03484 2.89300 D9 -2.87986 -0.00013 0.00000 -0.00214 -0.00223 -2.88209 D10 0.03880 -0.00025 0.00000 -0.03032 -0.03046 0.00834 D11 -1.78879 0.00054 0.00000 0.00185 0.00213 -1.78666 D12 -2.11600 0.00042 0.00000 -0.00056 -0.00058 -2.11658 D13 1.77601 0.00025 0.00000 0.04801 0.04790 1.82391 D14 1.44879 0.00012 0.00000 0.04560 0.04519 1.49399 D15 0.17512 -0.00023 0.00000 -0.01364 -0.01360 0.16152 D16 -0.15210 -0.00036 0.00000 -0.01605 -0.01631 -0.16841 D17 1.80650 0.00037 0.00000 0.01909 0.01833 1.82483 D18 -0.40457 0.00044 0.00000 0.02143 0.02171 -0.38286 D19 -2.39190 0.00042 0.00000 0.01847 0.01707 -2.37483 D20 1.89095 0.00000 0.00000 0.02298 0.02307 1.91402 D21 -0.42424 0.00043 0.00000 0.01840 0.01862 -0.40562 D22 3.01293 0.00010 0.00000 0.00217 0.00192 3.01485 D23 -0.51110 -0.00032 0.00000 -0.09022 -0.09022 -0.60132 D24 1.40752 -0.00019 0.00000 0.01138 0.01112 1.41863 D25 0.09569 0.00028 0.00000 0.03059 0.03039 0.12608 D26 2.85484 -0.00014 0.00000 -0.06181 -0.06175 2.79309 D27 -1.50973 -0.00002 0.00000 0.03979 0.03959 -1.47014 D28 1.71697 -0.00006 0.00000 0.04514 0.04488 1.76185 D29 -1.78683 -0.00045 0.00000 -0.04145 -0.04111 -1.82794 D30 -0.04351 -0.00010 0.00000 -0.01420 -0.01429 -0.05780 D31 -2.03504 0.00036 0.00000 0.02330 0.02314 -2.01190 D32 2.14096 0.00032 0.00000 0.03253 0.03309 2.17405 D33 0.10193 0.00023 0.00000 0.03569 0.03662 0.13856 D34 -2.12340 0.00040 0.00000 0.02255 0.02129 -2.10211 D35 2.05453 0.00059 0.00000 0.03294 0.03288 2.08741 D36 0.11114 0.00024 0.00000 0.03842 0.03932 0.15047 D37 0.09249 -0.00019 0.00000 -0.01855 -0.01905 0.07343 D38 1.41661 0.00000 0.00000 -0.00905 -0.00937 1.40724 D39 -2.10344 -0.00030 0.00000 -0.11077 -0.11000 -2.21344 D40 2.31476 -0.00053 0.00000 0.04363 0.04277 2.35753 D41 -2.64430 -0.00033 0.00000 0.05313 0.05246 -2.59185 D42 0.11883 -0.00064 0.00000 -0.04858 -0.04817 0.07066 D43 -1.25685 -0.00026 0.00000 -0.01301 -0.01333 -1.27018 D44 0.06728 -0.00007 0.00000 -0.00352 -0.00364 0.06363 D45 2.83041 -0.00037 0.00000 -0.10523 -0.10428 2.72613 D46 0.18763 -0.00027 0.00000 -0.01042 -0.01023 0.17740 D47 -1.95835 0.00004 0.00000 -0.03752 -0.03666 -1.99502 D48 1.59516 -0.00034 0.00000 0.01722 0.01764 1.61280 D49 -0.04960 -0.00010 0.00000 -0.01687 -0.01712 -0.06672 D50 1.94541 0.00036 0.00000 0.05810 0.05689 2.00230 D51 -1.55514 0.00000 0.00000 -0.03903 -0.03934 -1.59448 Item Value Threshold Converged? Maximum Force 0.002005 0.000450 NO RMS Force 0.000484 0.000300 NO Maximum Displacement 0.135544 0.001800 NO RMS Displacement 0.031862 0.001200 NO Predicted change in Energy=-5.329934D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625991 0.698896 0.213049 2 6 0 -1.400043 -0.452253 0.208578 3 1 0 -1.100648 1.643530 -0.048259 4 1 0 -1.099564 -1.327230 0.771013 5 1 0 -2.474179 -0.375133 0.058271 6 6 0 0.780436 0.659277 0.238519 7 6 0 1.483546 -0.533806 0.257795 8 1 0 1.318983 1.576201 0.003658 9 1 0 2.566244 -0.531171 0.158347 10 1 0 1.087285 -1.394146 0.784929 11 6 0 -0.639692 -1.557050 -1.588599 12 6 0 0.744249 -1.491578 -1.633943 13 1 0 -1.230287 -0.944202 -2.256741 14 1 0 -1.118158 -2.472974 -1.261747 15 1 0 1.345376 -2.365294 -1.402352 16 1 0 1.206886 -0.771839 -2.299217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387199 0.000000 3 H 1.088997 2.132582 0.000000 4 H 2.154247 1.082685 3.081659 0.000000 5 H 2.143197 1.087340 2.443959 1.817707 0.000000 6 C 1.407215 2.447628 2.142305 2.786424 3.419798 7 C 2.443707 2.885162 3.393011 2.750522 3.965927 8 H 2.143929 3.398488 2.421125 3.855919 4.266001 9 H 3.421464 3.967390 4.268267 3.800949 5.043831 10 H 2.764631 2.721423 3.835196 2.187916 3.774976 11 C 2.887112 2.242444 3.581737 2.414967 2.733945 12 C 3.176022 3.012153 3.968241 3.034875 3.803725 13 H 3.027344 2.519649 3.404491 3.054684 2.688939 14 H 3.532422 2.514881 4.291673 2.333493 2.825275 15 H 3.985607 3.713778 4.887460 3.432029 4.547875 16 H 3.440055 3.631425 4.028093 3.880011 4.389234 6 7 8 9 10 6 C 0.000000 7 C 1.384985 0.000000 8 H 1.089009 2.131618 0.000000 9 H 2.147720 1.087258 2.453691 0.000000 10 H 2.146920 1.084010 3.080102 1.823363 0.000000 11 C 3.204252 2.994050 4.023549 3.792397 2.939833 12 C 2.851947 2.245564 3.524673 2.730266 2.445017 13 H 3.583362 3.722393 4.237997 4.518506 3.850370 14 H 3.958087 3.583049 4.892517 4.400237 3.196362 15 H 3.487068 2.475787 4.184846 2.700057 2.407059 16 H 2.944496 2.582927 3.290758 2.818758 3.148575 11 12 13 14 15 11 C 0.000000 12 C 1.386230 0.000000 13 H 1.082035 2.141563 0.000000 14 H 1.083825 2.137809 1.827492 0.000000 15 H 2.151381 1.085526 3.063254 2.469891 0.000000 16 H 2.128705 1.083811 2.443630 3.062031 1.833752 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.310676 -0.703977 -0.300497 2 6 0 -0.429074 -1.455351 0.462743 3 1 0 -1.844816 -1.197427 -1.111123 4 1 0 -0.142807 -1.136959 1.457169 5 1 0 -0.373717 -2.531015 0.313778 6 6 0 -1.316910 0.702993 -0.274945 7 6 0 -0.439638 1.429352 0.513077 8 1 0 -1.861486 1.223134 -1.061604 9 1 0 -0.391239 2.511641 0.421206 10 1 0 -0.131624 1.050799 1.481014 11 6 0 1.573697 -0.676210 -0.177882 12 6 0 1.535035 0.706115 -0.274419 13 1 0 1.558498 -1.279690 -1.075870 14 1 0 2.056281 -1.136164 0.676654 15 1 0 2.033473 1.324577 0.465467 16 1 0 1.422839 1.153576 -1.255152 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3223860 3.5218005 2.2803211 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5155463084 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.32D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\TS 631G OPT guess1_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999816 -0.001422 0.003183 0.018854 Ang= -2.20 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.543520678 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003876406 0.000736317 -0.000238368 2 6 0.000892677 -0.000515774 -0.001843640 3 1 -0.000012921 0.000212714 0.000312160 4 1 0.001638776 -0.000747876 0.000696681 5 1 -0.000196480 0.000053281 -0.000370933 6 6 -0.004391391 0.002748151 0.000414982 7 6 -0.001232449 -0.002008873 -0.003503822 8 1 -0.000086929 0.000259561 0.000309792 9 1 0.000074016 0.000444907 -0.000058296 10 1 -0.000420292 -0.000849078 -0.000346457 11 6 -0.004526191 -0.000641883 0.003051124 12 6 0.004484952 0.001125675 0.002758189 13 1 -0.000904588 0.001387946 -0.000500698 14 1 -0.001274396 -0.001930149 -0.000677777 15 1 -0.000326280 -0.000580457 -0.000509919 16 1 0.002405091 0.000305536 0.000506980 ------------------------------------------------------------------- Cartesian Forces: Max 0.004526191 RMS 0.001739342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004632536 RMS 0.000917476 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01369 0.00414 0.01065 0.01143 0.01175 Eigenvalues --- 0.01325 0.01487 0.01542 0.01674 0.01957 Eigenvalues --- 0.01987 0.02173 0.02234 0.02656 0.02776 Eigenvalues --- 0.03488 0.03866 0.04183 0.04432 0.05468 Eigenvalues --- 0.06284 0.06854 0.07281 0.08661 0.09810 Eigenvalues --- 0.12544 0.12656 0.15532 0.21427 0.22153 Eigenvalues --- 0.26468 0.29044 0.31106 0.32421 0.33535 Eigenvalues --- 0.35236 0.35281 0.36319 0.36331 0.56052 Eigenvalues --- 0.57104 0.62744 Eigenvectors required to have negative eigenvalues: D41 A21 D40 A20 D39 1 0.25266 -0.23725 0.23582 0.22827 -0.22274 A23 A33 D4 A10 A11 1 0.22174 -0.21410 0.21233 -0.21024 -0.20802 RFO step: Lambda0=5.383279681D-04 Lambda=-1.08996724D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03777010 RMS(Int)= 0.00136286 Iteration 2 RMS(Cart)= 0.00121395 RMS(Int)= 0.00053785 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00053785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62143 0.00110 0.00000 -0.01393 -0.01357 2.60785 R2 2.05791 0.00012 0.00000 0.00073 0.00073 2.05864 R3 2.65925 -0.00408 0.00000 -0.00100 -0.00086 2.65839 R4 2.04598 0.00159 0.00000 0.00796 0.00824 2.05421 R5 2.05477 0.00025 0.00000 -0.00013 -0.00013 2.05464 R6 4.76145 -0.00064 0.00000 0.00625 0.00633 4.76777 R7 4.56363 -0.00120 0.00000 -0.01567 -0.01678 4.54684 R8 4.40966 0.00046 0.00000 0.06183 0.06248 4.47214 R9 2.61724 0.00235 0.00000 -0.00910 -0.00931 2.60793 R10 2.05793 0.00011 0.00000 0.00000 0.00000 2.05793 R11 2.05462 0.00008 0.00000 -0.00001 -0.00001 2.05461 R12 2.04848 0.00124 0.00000 0.00716 0.00673 2.05521 R13 4.88102 -0.00175 0.00000 -0.03584 -0.03577 4.84525 R14 4.62041 -0.00174 0.00000 -0.00853 -0.00829 4.61212 R15 2.61960 0.00463 0.00000 -0.00256 -0.00273 2.61687 R16 2.04475 0.00156 0.00000 0.00391 0.00411 2.04886 R17 2.04813 0.00156 0.00000 0.00617 0.00623 2.05436 R18 2.05135 0.00018 0.00000 0.00249 0.00249 2.05383 R19 2.04811 0.00142 0.00000 0.00597 0.00588 2.05399 A1 2.06672 0.00011 0.00000 0.00538 0.00526 2.07198 A2 2.13457 0.00011 0.00000 -0.00244 -0.00245 2.13212 A3 2.05374 -0.00006 0.00000 0.00326 0.00304 2.05678 A4 2.11076 -0.00019 0.00000 -0.00765 -0.00836 2.10239 A5 2.08611 -0.00040 0.00000 0.01404 0.01319 2.09930 A6 1.69873 0.00068 0.00000 -0.00820 -0.00946 1.68927 A7 1.98591 0.00036 0.00000 0.02676 0.02571 2.01162 A8 1.90900 0.00018 0.00000 -0.05845 -0.05919 1.84981 A9 1.51592 -0.00045 0.00000 0.00161 0.00284 1.51876 A10 1.18336 -0.00024 0.00000 0.07013 0.06996 1.25332 A11 1.51282 -0.00006 0.00000 0.04755 0.04612 1.55894 A12 2.13162 -0.00067 0.00000 -0.00938 -0.00987 2.12175 A13 2.05629 0.00026 0.00000 0.00482 0.00510 2.06138 A14 2.06833 0.00051 0.00000 0.00564 0.00583 2.07416 A15 2.09691 -0.00037 0.00000 -0.00089 -0.00038 2.09653 A16 2.10004 -0.00024 0.00000 -0.01089 -0.01088 2.08916 A17 1.58203 0.00097 0.00000 0.05418 0.05453 1.63656 A18 1.99371 0.00028 0.00000 0.01369 0.01325 2.00696 A19 1.58713 -0.00073 0.00000 -0.02736 -0.02748 1.55965 A20 1.94884 0.00037 0.00000 -0.03370 -0.03389 1.91496 A21 1.16128 -0.00039 0.00000 0.03713 0.03672 1.19800 A22 1.79013 -0.00109 0.00000 -0.03897 -0.03955 1.75058 A23 2.03252 0.00049 0.00000 -0.04841 -0.04893 1.98360 A24 2.09205 0.00029 0.00000 0.02298 0.02135 2.11340 A25 2.08347 0.00015 0.00000 0.00630 0.00586 2.08933 A26 2.00855 -0.00041 0.00000 -0.00127 -0.00124 2.00731 A27 1.68061 -0.00122 0.00000 0.00132 0.00176 1.68236 A28 1.31121 0.00063 0.00000 0.01805 0.01767 1.32887 A29 2.11872 0.00024 0.00000 -0.05765 -0.05715 2.06157 A30 2.10349 -0.00065 0.00000 -0.00904 -0.00898 2.09451 A31 2.06872 0.00108 0.00000 0.03876 0.03806 2.10677 A32 2.01427 -0.00040 0.00000 -0.01606 -0.01589 1.99838 A33 1.09638 -0.00040 0.00000 0.06073 0.05996 1.15634 A34 1.04633 -0.00028 0.00000 0.04992 0.04937 1.09571 D1 -2.76672 0.00043 0.00000 -0.05508 -0.05514 -2.82186 D2 -0.12045 -0.00001 0.00000 0.02878 0.02879 -0.09165 D3 1.45965 -0.00021 0.00000 0.02787 0.02835 1.48800 D4 0.63364 -0.00030 0.00000 -0.08358 -0.08361 0.55003 D5 -3.00328 -0.00074 0.00000 0.00028 0.00032 -3.00295 D6 -1.42318 -0.00093 0.00000 -0.00063 -0.00012 -1.42331 D7 0.00256 0.00028 0.00000 0.00557 0.00575 0.00831 D8 2.89300 0.00080 0.00000 0.01139 0.01152 2.90452 D9 -2.88209 -0.00047 0.00000 -0.02303 -0.02280 -2.90490 D10 0.00834 0.00005 0.00000 -0.01721 -0.01703 -0.00869 D11 -1.78666 -0.00087 0.00000 0.02989 0.02946 -1.75720 D12 -2.11658 -0.00132 0.00000 0.01031 0.01029 -2.10629 D13 1.82391 -0.00026 0.00000 -0.04681 -0.04775 1.77617 D14 1.49399 -0.00071 0.00000 -0.06639 -0.06691 1.42707 D15 0.16152 0.00004 0.00000 -0.03146 -0.03156 0.12996 D16 -0.16841 -0.00041 0.00000 -0.05104 -0.05073 -0.21913 D17 1.82483 0.00049 0.00000 0.04330 0.04343 1.86827 D18 -0.38286 0.00028 0.00000 0.08095 0.07975 -0.30311 D19 -2.37483 0.00004 0.00000 0.05756 0.05695 -2.31788 D20 1.91402 0.00001 0.00000 0.04414 0.04570 1.95972 D21 -0.40562 0.00021 0.00000 0.08468 0.08359 -0.32203 D22 3.01485 0.00073 0.00000 0.01217 0.01224 3.02709 D23 -0.60132 0.00001 0.00000 0.02038 0.02052 -0.58080 D24 1.41863 0.00102 0.00000 0.01236 0.01236 1.43099 D25 0.12608 0.00025 0.00000 0.00644 0.00655 0.13263 D26 2.79309 -0.00048 0.00000 0.01465 0.01483 2.80793 D27 -1.47014 0.00053 0.00000 0.00662 0.00667 -1.46347 D28 1.76185 0.00116 0.00000 0.02383 0.02373 1.78558 D29 -1.82794 0.00031 0.00000 0.02829 0.02850 -1.79943 D30 -0.05780 -0.00022 0.00000 -0.01603 -0.01621 -0.07402 D31 -2.01190 0.00008 0.00000 0.03137 0.03225 -1.97965 D32 2.17405 0.00044 0.00000 0.03150 0.03251 2.20656 D33 0.13856 0.00038 0.00000 0.03618 0.03623 0.17479 D34 -2.10211 -0.00011 0.00000 0.02103 0.02082 -2.08129 D35 2.08741 0.00028 0.00000 0.03117 0.03082 2.11823 D36 0.15047 0.00042 0.00000 0.03714 0.03681 0.18728 D37 0.07343 -0.00005 0.00000 -0.03112 -0.03048 0.04295 D38 1.40724 -0.00001 0.00000 -0.00914 -0.00883 1.39841 D39 -2.21344 -0.00004 0.00000 0.01850 0.01921 -2.19424 D40 2.35753 -0.00016 0.00000 -0.11775 -0.11801 2.23952 D41 -2.59185 -0.00013 0.00000 -0.09577 -0.09636 -2.68821 D42 0.07066 -0.00015 0.00000 -0.06813 -0.06832 0.00233 D43 -1.27018 -0.00023 0.00000 -0.05389 -0.05339 -1.32357 D44 0.06363 -0.00019 0.00000 -0.03190 -0.03174 0.03189 D45 2.72613 -0.00022 0.00000 -0.00426 -0.00370 2.72243 D46 0.17740 0.00010 0.00000 -0.03536 -0.03540 0.14201 D47 -1.99502 0.00095 0.00000 0.05140 0.05180 -1.94321 D48 1.61280 0.00088 0.00000 -0.01150 -0.01150 1.60130 D49 -0.06672 -0.00025 0.00000 -0.01624 -0.01609 -0.08281 D50 2.00230 -0.00078 0.00000 -0.03067 -0.03153 1.97076 D51 -1.59448 -0.00091 0.00000 -0.00350 -0.00411 -1.59859 Item Value Threshold Converged? Maximum Force 0.004633 0.000450 NO RMS Force 0.000917 0.000300 NO Maximum Displacement 0.124286 0.001800 NO RMS Displacement 0.037669 0.001200 NO Predicted change in Energy=-3.135113D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633138 0.716932 0.229558 2 6 0 -1.392778 -0.435187 0.233382 3 1 0 -1.119513 1.663800 -0.002047 4 1 0 -1.033795 -1.330243 0.735046 5 1 0 -2.469658 -0.382313 0.093071 6 6 0 0.773231 0.686650 0.242963 7 6 0 1.470173 -0.504472 0.250968 8 1 0 1.308454 1.606908 0.013621 9 1 0 2.553076 -0.503686 0.153812 10 1 0 1.055732 -1.367827 0.766398 11 6 0 -0.636581 -1.581310 -1.624708 12 6 0 0.747438 -1.541725 -1.648429 13 1 0 -1.226465 -0.910253 -2.238898 14 1 0 -1.144388 -2.493863 -1.322705 15 1 0 1.321008 -2.429308 -1.394583 16 1 0 1.271648 -0.832877 -2.284148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380016 0.000000 3 H 1.089385 2.129753 0.000000 4 H 2.146385 1.087043 3.084631 0.000000 5 H 2.144709 1.087269 2.453267 1.836412 0.000000 6 C 1.406759 2.439304 2.144139 2.752334 3.417818 7 C 2.432325 2.863844 3.387019 2.680687 3.944886 8 H 2.146734 3.393391 2.428684 3.825368 4.270533 9 H 3.412859 3.947251 4.267341 3.726482 5.024567 10 H 2.736184 2.673785 3.809588 2.090100 3.721960 11 C 2.953003 2.310396 3.660190 2.406086 2.783618 12 C 3.245667 3.057149 4.058505 2.983029 3.837546 13 H 3.015467 2.522997 3.411846 3.009626 2.694870 14 H 3.602791 2.592538 4.362445 2.366554 2.866951 15 H 4.044175 3.740512 4.964759 3.359815 4.557681 16 H 3.514091 3.687178 4.142347 3.831184 4.455508 6 7 8 9 10 6 C 0.000000 7 C 1.380059 0.000000 8 H 1.089007 2.130825 0.000000 9 H 2.143057 1.087252 2.454250 0.000000 10 H 2.138847 1.087572 3.078895 1.834132 0.000000 11 C 3.258743 3.019296 4.078237 3.807665 2.937156 12 C 2.922958 2.281654 3.604308 2.754256 2.440630 13 H 3.564900 3.692688 4.223240 4.491690 3.801263 14 H 4.030415 3.642808 4.961706 4.451083 3.236176 15 H 3.562416 2.536746 4.274838 2.761075 2.422179 16 H 2.990598 2.563996 3.351664 2.773819 3.104614 11 12 13 14 15 11 C 0.000000 12 C 1.384787 0.000000 13 H 1.084209 2.154925 0.000000 14 H 1.087120 2.142818 1.831384 0.000000 15 H 2.145743 1.086842 3.083831 2.467288 0.000000 16 H 2.153219 1.086923 2.499721 3.085528 1.828211 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.357375 -0.666322 -0.294600 2 6 0 -0.500287 -1.434442 0.466871 3 1 0 -1.931910 -1.149581 -1.083986 4 1 0 -0.143445 -1.073360 1.428091 5 1 0 -0.467419 -2.513217 0.335268 6 6 0 -1.318832 0.739795 -0.276690 7 6 0 -0.409705 1.427766 0.500966 8 1 0 -1.856997 1.277783 -1.055718 9 1 0 -0.328146 2.508745 0.417608 10 1 0 -0.099254 1.016051 1.458527 11 6 0 1.593589 -0.720055 -0.198913 12 6 0 1.603048 0.663582 -0.254543 13 1 0 1.475864 -1.315684 -1.097175 14 1 0 2.078974 -1.229283 0.629892 15 1 0 2.119670 1.234863 0.512246 16 1 0 1.490038 1.181742 -1.203300 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3727894 3.3888557 2.2276759 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.4562904446 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.25D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\TS 631G OPT guess1_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999881 -0.001637 -0.000525 0.015359 Ang= -1.77 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.543603416 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004049055 0.000046395 -0.001036110 2 6 0.000629736 -0.001344251 0.002935545 3 1 -0.000109104 -0.000197963 -0.000188626 4 1 -0.002133456 0.002046322 -0.000651489 5 1 0.000200374 -0.000355301 0.000772032 6 6 0.002748849 -0.000751050 -0.001835148 7 6 0.001109424 -0.000963917 0.003981541 8 1 -0.000161551 0.000140510 0.000058715 9 1 -0.000064191 -0.000428689 0.000108470 10 1 0.002187592 0.000811737 -0.002166702 11 6 0.002621362 -0.000214397 -0.002780624 12 6 -0.001878416 0.000129703 -0.001981777 13 1 0.001279563 0.000034448 -0.000572815 14 1 -0.000104215 0.000838935 0.000900285 15 1 -0.000547343 0.000212951 0.001056631 16 1 -0.001729570 -0.000005432 0.001400073 ------------------------------------------------------------------- Cartesian Forces: Max 0.004049055 RMS 0.001515336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003839115 RMS 0.000821083 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01942 0.00253 0.01103 0.01174 0.01192 Eigenvalues --- 0.01371 0.01511 0.01552 0.01683 0.01958 Eigenvalues --- 0.02005 0.02184 0.02274 0.02677 0.02833 Eigenvalues --- 0.03526 0.04241 0.04385 0.04692 0.05629 Eigenvalues --- 0.06405 0.06978 0.07469 0.08821 0.09957 Eigenvalues --- 0.12593 0.12722 0.15703 0.21973 0.22663 Eigenvalues --- 0.26695 0.29270 0.31290 0.32646 0.33539 Eigenvalues --- 0.35239 0.35287 0.36321 0.36334 0.56077 Eigenvalues --- 0.57180 0.62800 Eigenvectors required to have negative eigenvalues: D40 D41 D4 A10 A33 1 -0.29557 -0.28777 -0.22979 0.21097 0.20017 A21 A23 A8 A20 A29 1 0.19711 -0.19309 -0.18936 -0.18805 -0.18507 RFO step: Lambda0=3.601449759D-04 Lambda=-7.49217763D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02735057 RMS(Int)= 0.00065143 Iteration 2 RMS(Cart)= 0.00060965 RMS(Int)= 0.00029904 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00029904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60785 -0.00081 0.00000 0.01070 0.01066 2.61851 R2 2.05864 -0.00008 0.00000 -0.00074 -0.00074 2.05790 R3 2.65839 0.00384 0.00000 -0.00317 -0.00311 2.65528 R4 2.05421 -0.00278 0.00000 -0.00815 -0.00818 2.04603 R5 2.05464 -0.00032 0.00000 -0.00039 -0.00039 2.05425 R6 4.76777 0.00096 0.00000 0.03112 0.03118 4.79895 R7 4.54684 0.00105 0.00000 0.03863 0.03858 4.58542 R8 4.47214 -0.00019 0.00000 0.01488 0.01487 4.48701 R9 2.60793 0.00063 0.00000 0.01191 0.01201 2.61995 R10 2.05793 0.00003 0.00000 0.00003 0.00003 2.05796 R11 2.05461 -0.00007 0.00000 0.00101 0.00101 2.05562 R12 2.05521 -0.00235 0.00000 -0.00594 -0.00579 2.04942 R13 4.84525 0.00002 0.00000 -0.02072 -0.02059 4.82466 R14 4.61212 0.00025 0.00000 -0.00585 -0.00593 4.60620 R15 2.61687 -0.00218 0.00000 0.00685 0.00679 2.62366 R16 2.04886 -0.00079 0.00000 -0.00533 -0.00528 2.04358 R17 2.05436 -0.00014 0.00000 -0.00590 -0.00617 2.04819 R18 2.05383 -0.00022 0.00000 -0.00085 -0.00085 2.05299 R19 2.05399 -0.00143 0.00000 -0.00069 -0.00083 2.05315 A1 2.07198 -0.00017 0.00000 -0.00120 -0.00114 2.07085 A2 2.13212 -0.00009 0.00000 -0.00405 -0.00421 2.12791 A3 2.05678 0.00020 0.00000 0.00224 0.00223 2.05901 A4 2.10239 0.00089 0.00000 0.00217 0.00209 2.10448 A5 2.09930 0.00004 0.00000 -0.00572 -0.00588 2.09342 A6 1.68927 -0.00142 0.00000 -0.03039 -0.03078 1.65849 A7 2.01162 -0.00077 0.00000 -0.01474 -0.01567 1.99594 A8 1.84981 0.00040 0.00000 0.06032 0.06043 1.91024 A9 1.51876 0.00058 0.00000 0.01696 0.01735 1.53611 A10 1.25332 0.00008 0.00000 -0.05973 -0.05985 1.19347 A11 1.55894 -0.00008 0.00000 -0.06597 -0.06600 1.49294 A12 2.12175 0.00058 0.00000 0.00678 0.00681 2.12856 A13 2.06138 -0.00054 0.00000 -0.00260 -0.00259 2.05880 A14 2.07416 -0.00006 0.00000 -0.00483 -0.00489 2.06927 A15 2.09653 0.00048 0.00000 -0.00621 -0.00631 2.09022 A16 2.08916 0.00063 0.00000 0.02226 0.02247 2.11163 A17 1.63656 -0.00165 0.00000 -0.01852 -0.01908 1.61747 A18 2.00696 -0.00057 0.00000 -0.02049 -0.02055 1.98641 A19 1.55965 0.00073 0.00000 -0.00724 -0.00704 1.55262 A20 1.91496 -0.00017 0.00000 0.03361 0.03356 1.94852 A21 1.19800 0.00042 0.00000 -0.03607 -0.03639 1.16161 A22 1.75058 0.00084 0.00000 -0.01126 -0.01126 1.73931 A23 1.98360 -0.00036 0.00000 0.06090 0.06108 2.04467 A24 2.11340 -0.00047 0.00000 -0.01746 -0.01801 2.09539 A25 2.08933 0.00059 0.00000 -0.00176 -0.00219 2.08714 A26 2.00731 -0.00005 0.00000 0.00312 0.00315 2.01046 A27 1.68236 0.00173 0.00000 0.03715 0.03752 1.71988 A28 1.32887 -0.00095 0.00000 -0.02161 -0.02139 1.30748 A29 2.06157 -0.00065 0.00000 0.02561 0.02558 2.08715 A30 2.09451 0.00017 0.00000 -0.00511 -0.00530 2.08921 A31 2.10677 -0.00116 0.00000 -0.02788 -0.02862 2.07816 A32 1.99838 0.00097 0.00000 0.01428 0.01404 2.01243 A33 1.15634 -0.00007 0.00000 -0.05663 -0.05693 1.09941 A34 1.09571 0.00039 0.00000 -0.02965 -0.03005 1.06566 D1 -2.82186 -0.00020 0.00000 0.03693 0.03699 -2.78486 D2 -0.09165 0.00010 0.00000 -0.01782 -0.01789 -0.10955 D3 1.48800 -0.00005 0.00000 -0.01656 -0.01627 1.47172 D4 0.55003 0.00008 0.00000 0.05192 0.05195 0.60198 D5 -3.00295 0.00038 0.00000 -0.00283 -0.00294 -3.00589 D6 -1.42331 0.00023 0.00000 -0.00156 -0.00132 -1.42462 D7 0.00831 -0.00017 0.00000 -0.01302 -0.01283 -0.00452 D8 2.90452 -0.00023 0.00000 -0.01678 -0.01665 2.88787 D9 -2.90490 0.00015 0.00000 0.00228 0.00245 -2.90245 D10 -0.00869 0.00008 0.00000 -0.00149 -0.00137 -0.01007 D11 -1.75720 0.00099 0.00000 -0.01360 -0.01349 -1.77069 D12 -2.10629 0.00096 0.00000 -0.01710 -0.01757 -2.12386 D13 1.77617 0.00054 0.00000 0.03676 0.03659 1.81276 D14 1.42707 0.00051 0.00000 0.03325 0.03251 1.45959 D15 0.12996 -0.00008 0.00000 -0.00786 -0.00779 0.12217 D16 -0.21913 -0.00010 0.00000 -0.01137 -0.01187 -0.23100 D17 1.86827 0.00048 0.00000 0.02358 0.02287 1.89113 D18 -0.30311 -0.00003 0.00000 0.01369 0.01376 -0.28936 D19 -2.31788 0.00057 0.00000 0.01937 0.01830 -2.29958 D20 1.95972 -0.00011 0.00000 0.02130 0.02141 1.98113 D21 -0.32203 0.00009 0.00000 0.01389 0.01390 -0.30813 D22 3.02709 -0.00066 0.00000 -0.01117 -0.01111 3.01598 D23 -0.58080 0.00050 0.00000 -0.02723 -0.02712 -0.60792 D24 1.43099 -0.00058 0.00000 0.00850 0.00844 1.43944 D25 0.13263 -0.00052 0.00000 -0.00770 -0.00760 0.12503 D26 2.80793 0.00063 0.00000 -0.02376 -0.02361 2.78432 D27 -1.46347 -0.00044 0.00000 0.01197 0.01196 -1.45151 D28 1.78558 -0.00188 0.00000 -0.00684 -0.00646 1.77913 D29 -1.79943 -0.00053 0.00000 -0.01917 -0.01876 -1.81819 D30 -0.07402 0.00000 0.00000 -0.01894 -0.01904 -0.09305 D31 -1.97965 0.00027 0.00000 0.01863 0.01897 -1.96068 D32 2.20656 -0.00022 0.00000 0.02584 0.02599 2.23255 D33 0.17479 0.00014 0.00000 0.04516 0.04553 0.22032 D34 -2.08129 0.00059 0.00000 0.03905 0.03813 -2.04316 D35 2.11823 0.00078 0.00000 0.05227 0.05210 2.17033 D36 0.18728 0.00009 0.00000 0.04798 0.04827 0.23555 D37 0.04295 0.00014 0.00000 -0.01148 -0.01167 0.03128 D38 1.39841 0.00002 0.00000 -0.01532 -0.01541 1.38300 D39 -2.19424 0.00024 0.00000 -0.05946 -0.05906 -2.25330 D40 2.23952 0.00008 0.00000 0.04882 0.04832 2.28784 D41 -2.68821 -0.00004 0.00000 0.04498 0.04458 -2.64363 D42 0.00233 0.00018 0.00000 0.00084 0.00093 0.00326 D43 -1.32357 0.00027 0.00000 0.00543 0.00522 -1.31835 D44 0.03189 0.00015 0.00000 0.00159 0.00148 0.03337 D45 2.72243 0.00038 0.00000 -0.04255 -0.04217 2.68026 D46 0.14201 -0.00025 0.00000 -0.00670 -0.00667 0.13533 D47 -1.94321 -0.00072 0.00000 -0.03299 -0.03273 -1.97595 D48 1.60130 -0.00106 0.00000 0.00931 0.00950 1.61080 D49 -0.08281 0.00006 0.00000 -0.02122 -0.02131 -0.10412 D50 1.97076 0.00093 0.00000 0.03260 0.03228 2.00304 D51 -1.59859 0.00099 0.00000 -0.01326 -0.01363 -1.61222 Item Value Threshold Converged? Maximum Force 0.003839 0.000450 NO RMS Force 0.000821 0.000300 NO Maximum Displacement 0.097176 0.001800 NO RMS Displacement 0.027588 0.001200 NO Predicted change in Energy=-2.110234D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.637008 0.699515 0.219711 2 6 0 -1.392352 -0.462131 0.228782 3 1 0 -1.128450 1.639986 -0.025044 4 1 0 -1.051061 -1.336837 0.767929 5 1 0 -2.469941 -0.409731 0.095526 6 6 0 0.767824 0.672310 0.226841 7 6 0 1.478634 -0.517827 0.248667 8 1 0 1.297575 1.590653 -0.022125 9 1 0 2.560391 -0.502832 0.135278 10 1 0 1.107155 -1.380186 0.791340 11 6 0 -0.641468 -1.539288 -1.615169 12 6 0 0.746776 -1.519817 -1.615318 13 1 0 -1.192522 -0.876882 -2.268635 14 1 0 -1.163889 -2.444818 -1.329099 15 1 0 1.297801 -2.420383 -1.359190 16 1 0 1.264979 -0.830503 -2.276192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385657 0.000000 3 H 1.088993 2.133769 0.000000 4 H 2.149119 1.082714 3.081602 0.000000 5 H 2.146041 1.087061 2.452647 1.823424 0.000000 6 C 1.405114 2.439942 2.143758 2.763655 3.416311 7 C 2.441045 2.871595 3.395285 2.709200 3.953022 8 H 2.143648 3.393020 2.426528 3.835424 4.267266 9 H 3.417035 3.954057 4.269065 3.760105 5.031350 10 H 2.773810 2.721549 3.845237 2.158778 3.771148 11 C 2.894658 2.263681 3.587957 2.426501 2.746942 12 C 3.194938 3.015837 4.003724 2.990914 3.808746 13 H 2.997581 2.539497 3.372304 3.074458 2.727506 14 H 3.544466 2.531844 4.288058 2.374421 2.806582 15 H 3.996271 3.686913 4.914595 3.349008 4.511630 16 H 3.491138 3.670422 4.110898 3.858379 4.444291 6 7 8 9 10 6 C 0.000000 7 C 1.386417 0.000000 8 H 1.089025 2.133495 0.000000 9 H 2.145376 1.087787 2.449931 0.000000 10 H 2.155584 1.084506 3.086077 1.819907 0.000000 11 C 3.204726 3.002016 4.011760 3.793442 2.978973 12 C 2.863462 2.239206 3.537891 2.718096 2.437494 13 H 3.531338 3.687927 4.163667 4.472478 3.860736 14 H 3.983585 3.631193 4.904286 4.448142 3.284410 15 H 3.515838 2.497523 4.228021 2.739447 2.396484 16 H 2.961551 2.553102 3.308154 2.756927 3.120387 11 12 13 14 15 11 C 0.000000 12 C 1.388381 0.000000 13 H 1.081416 2.145009 0.000000 14 H 1.083856 2.142006 1.828106 0.000000 15 H 2.145371 1.086393 3.067767 2.461996 0.000000 16 H 2.138660 1.086482 2.457950 3.066333 1.835672 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.333204 -0.677775 -0.294738 2 6 0 -0.470982 -1.434717 0.482217 3 1 0 -1.889004 -1.171710 -1.090363 4 1 0 -0.159597 -1.085919 1.458767 5 1 0 -0.436252 -2.514286 0.359629 6 6 0 -1.300347 0.726937 -0.287667 7 6 0 -0.407244 1.436110 0.500745 8 1 0 -1.824332 1.253948 -1.083704 9 1 0 -0.331181 2.515858 0.392860 10 1 0 -0.116112 1.072316 1.480056 11 6 0 1.560038 -0.716274 -0.212797 12 6 0 1.562213 0.671806 -0.241627 13 1 0 1.481370 -1.277043 -1.134106 14 1 0 2.050117 -1.235319 0.602775 15 1 0 2.081143 1.225569 0.535745 16 1 0 1.481005 1.180064 -1.198456 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3383921 3.4971958 2.2754523 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3754553858 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.30D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\TS 631G OPT guess1_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001552 0.000387 -0.002908 Ang= 0.38 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.543861911 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001767811 0.000641481 -0.000200513 2 6 0.000434275 -0.000928801 -0.002574039 3 1 0.000028886 0.000071025 -0.000084818 4 1 0.000527798 -0.000868822 0.000468656 5 1 -0.000232715 0.000105296 0.000176353 6 6 -0.002004577 0.000715084 0.000822426 7 6 0.000655819 -0.001128942 -0.003244762 8 1 0.000021069 0.000115132 0.000423820 9 1 -0.000093298 0.000373772 -0.000083974 10 1 -0.001178813 0.000120654 -0.000286268 11 6 -0.001441424 0.000431794 0.003669239 12 6 0.002924639 0.001198228 0.000816413 13 1 -0.000982023 0.001340363 -0.001055105 14 1 -0.001222229 -0.001429260 0.000068855 15 1 0.000156637 0.000078033 -0.000498950 16 1 0.000638146 -0.000835038 0.001582667 ------------------------------------------------------------------- Cartesian Forces: Max 0.003669239 RMS 0.001203970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002746573 RMS 0.000568620 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02670 0.00186 0.01105 0.01175 0.01207 Eigenvalues --- 0.01367 0.01516 0.01547 0.01708 0.01957 Eigenvalues --- 0.01992 0.02193 0.02285 0.02750 0.02831 Eigenvalues --- 0.03495 0.04183 0.04388 0.04958 0.05508 Eigenvalues --- 0.06317 0.06900 0.07287 0.08676 0.09889 Eigenvalues --- 0.12567 0.12683 0.15588 0.21552 0.22285 Eigenvalues --- 0.26621 0.29286 0.31208 0.32688 0.33536 Eigenvalues --- 0.35238 0.35287 0.36320 0.36334 0.56075 Eigenvalues --- 0.57145 0.62801 Eigenvectors required to have negative eigenvalues: D41 D40 A23 A10 A33 1 0.25131 0.24123 0.22639 -0.22309 -0.21981 D4 A11 A21 A8 D39 1 0.21751 -0.21381 -0.21363 0.21238 -0.21136 RFO step: Lambda0=2.249285398D-04 Lambda=-3.32665678D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02790009 RMS(Int)= 0.00064670 Iteration 2 RMS(Cart)= 0.00072099 RMS(Int)= 0.00021619 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00021619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61851 0.00085 0.00000 -0.00301 -0.00303 2.61548 R2 2.05790 0.00007 0.00000 0.00016 0.00016 2.05806 R3 2.65528 -0.00162 0.00000 0.00902 0.00905 2.66433 R4 2.04603 0.00116 0.00000 0.00102 0.00091 2.04695 R5 2.05425 0.00021 0.00000 0.00030 0.00030 2.05455 R6 4.79895 -0.00069 0.00000 0.00586 0.00583 4.80478 R7 4.58542 -0.00094 0.00000 -0.00437 -0.00475 4.58067 R8 4.48701 -0.00030 0.00000 0.01867 0.01893 4.50593 R9 2.61995 0.00073 0.00000 -0.00399 -0.00394 2.61601 R10 2.05796 0.00001 0.00000 0.00013 0.00013 2.05809 R11 2.05562 -0.00008 0.00000 -0.00076 -0.00076 2.05486 R12 2.04942 0.00057 0.00000 -0.00084 -0.00098 2.04844 R13 4.82466 -0.00163 0.00000 -0.06078 -0.06076 4.76391 R14 4.60620 -0.00124 0.00000 -0.02732 -0.02728 4.57891 R15 2.62366 0.00275 0.00000 -0.00527 -0.00529 2.61837 R16 2.04358 0.00193 0.00000 0.00589 0.00599 2.04957 R17 2.04819 0.00169 0.00000 0.00363 0.00384 2.05203 R18 2.05299 -0.00010 0.00000 0.00035 0.00035 2.05333 R19 2.05315 -0.00041 0.00000 -0.00779 -0.00766 2.04549 A1 2.07085 0.00000 0.00000 -0.00223 -0.00209 2.06876 A2 2.12791 0.00021 0.00000 0.00911 0.00877 2.13668 A3 2.05901 -0.00015 0.00000 -0.00476 -0.00466 2.05436 A4 2.10448 -0.00016 0.00000 0.00877 0.00839 2.11287 A5 2.09342 -0.00011 0.00000 0.00326 0.00333 2.09675 A6 1.65849 0.00007 0.00000 -0.03242 -0.03251 1.62599 A7 1.99594 0.00004 0.00000 -0.00023 -0.00027 1.99568 A8 1.91024 0.00058 0.00000 -0.01679 -0.01709 1.89315 A9 1.53611 -0.00016 0.00000 0.02536 0.02562 1.56173 A10 1.19347 -0.00047 0.00000 0.02465 0.02436 1.21783 A11 1.49294 -0.00021 0.00000 0.00781 0.00716 1.50010 A12 2.12856 -0.00008 0.00000 0.00411 0.00386 2.13243 A13 2.05880 0.00004 0.00000 -0.00429 -0.00421 2.05459 A14 2.06927 0.00006 0.00000 0.00043 0.00056 2.06983 A15 2.09022 -0.00006 0.00000 0.00262 0.00269 2.09291 A16 2.11163 -0.00061 0.00000 -0.01611 -0.01590 2.09573 A17 1.61747 0.00068 0.00000 0.03859 0.03861 1.65608 A18 1.98641 0.00044 0.00000 0.01218 0.01196 1.99838 A19 1.55262 -0.00023 0.00000 -0.01283 -0.01267 1.53995 A20 1.94852 0.00005 0.00000 -0.02356 -0.02371 1.92481 A21 1.16161 -0.00025 0.00000 0.02401 0.02371 1.18532 A22 1.73931 -0.00006 0.00000 -0.01020 -0.01085 1.72846 A23 2.04467 0.00036 0.00000 -0.01438 -0.01458 2.03009 A24 2.09539 -0.00028 0.00000 -0.00852 -0.00859 2.08680 A25 2.08714 0.00033 0.00000 0.01302 0.01302 2.10015 A26 2.01046 -0.00018 0.00000 0.00588 0.00578 2.01623 A27 1.71988 -0.00087 0.00000 0.01755 0.01715 1.73702 A28 1.30748 0.00047 0.00000 0.00213 0.00217 1.30965 A29 2.08715 0.00028 0.00000 -0.04519 -0.04499 2.04216 A30 2.08921 -0.00013 0.00000 0.00586 0.00573 2.09495 A31 2.07816 0.00066 0.00000 0.00800 0.00798 2.08613 A32 2.01243 -0.00052 0.00000 -0.00148 -0.00165 2.01078 A33 1.09941 -0.00049 0.00000 0.02023 0.01971 1.11912 A34 1.06566 -0.00007 0.00000 0.03862 0.03838 1.10404 D1 -2.78486 0.00042 0.00000 -0.02595 -0.02614 -2.81100 D2 -0.10955 -0.00012 0.00000 0.00297 0.00306 -0.10649 D3 1.47172 -0.00027 0.00000 0.01394 0.01416 1.48588 D4 0.60198 0.00015 0.00000 -0.03531 -0.03528 0.56669 D5 -3.00589 -0.00039 0.00000 -0.00638 -0.00608 -3.01197 D6 -1.42462 -0.00055 0.00000 0.00458 0.00501 -1.41961 D7 -0.00452 0.00031 0.00000 0.01325 0.01319 0.00867 D8 2.88787 0.00042 0.00000 0.01442 0.01420 2.90207 D9 -2.90245 0.00002 0.00000 0.00364 0.00379 -2.89866 D10 -0.01007 0.00013 0.00000 0.00481 0.00481 -0.00526 D11 -1.77069 -0.00032 0.00000 0.02610 0.02625 -1.74444 D12 -2.12386 -0.00074 0.00000 0.01201 0.01253 -2.11133 D13 1.81276 0.00023 0.00000 -0.00202 -0.00212 1.81064 D14 1.45959 -0.00019 0.00000 -0.01612 -0.01584 1.44375 D15 0.12217 0.00011 0.00000 -0.02328 -0.02342 0.09876 D16 -0.23100 -0.00031 0.00000 -0.03737 -0.03714 -0.26814 D17 1.89113 0.00010 0.00000 0.04566 0.04604 1.93717 D18 -0.28936 0.00005 0.00000 0.05775 0.05747 -0.23189 D19 -2.29958 -0.00001 0.00000 0.05066 0.05065 -2.24894 D20 1.98113 -0.00012 0.00000 0.03200 0.03188 2.01301 D21 -0.30813 0.00006 0.00000 0.06133 0.06105 -0.24708 D22 3.01598 0.00020 0.00000 -0.00323 -0.00339 3.01259 D23 -0.60792 -0.00022 0.00000 -0.00304 -0.00309 -0.61101 D24 1.43944 0.00009 0.00000 -0.01065 -0.01112 1.42832 D25 0.12503 0.00010 0.00000 -0.00377 -0.00376 0.12127 D26 2.78432 -0.00033 0.00000 -0.00358 -0.00347 2.78085 D27 -1.45151 -0.00002 0.00000 -0.01118 -0.01150 -1.46301 D28 1.77913 0.00056 0.00000 0.00867 0.00860 1.78773 D29 -1.81819 0.00005 0.00000 0.00694 0.00700 -1.81119 D30 -0.09305 0.00001 0.00000 -0.01457 -0.01467 -0.10772 D31 -1.96068 0.00028 0.00000 0.03812 0.03840 -1.92227 D32 2.23255 0.00035 0.00000 0.03583 0.03612 2.26867 D33 0.22032 -0.00004 0.00000 0.03203 0.03207 0.25239 D34 -2.04316 -0.00033 0.00000 0.03626 0.03629 -2.00687 D35 2.17033 -0.00039 0.00000 0.03408 0.03403 2.20435 D36 0.23555 -0.00001 0.00000 0.03144 0.03122 0.26677 D37 0.03128 -0.00018 0.00000 -0.04067 -0.04071 -0.00943 D38 1.38300 -0.00011 0.00000 -0.02839 -0.02850 1.35449 D39 -2.25330 -0.00024 0.00000 -0.00116 -0.00103 -2.25433 D40 2.28784 0.00007 0.00000 -0.07500 -0.07512 2.21272 D41 -2.64363 0.00013 0.00000 -0.06271 -0.06291 -2.70654 D42 0.00326 0.00000 0.00000 -0.03548 -0.03544 -0.03218 D43 -1.31835 -0.00029 0.00000 -0.04828 -0.04812 -1.36647 D44 0.03337 -0.00023 0.00000 -0.03599 -0.03591 -0.00255 D45 2.68026 -0.00036 0.00000 -0.00876 -0.00844 2.67182 D46 0.13533 0.00008 0.00000 -0.02641 -0.02645 0.10888 D47 -1.97595 0.00008 0.00000 0.01099 0.01117 -1.96477 D48 1.61080 0.00029 0.00000 -0.01665 -0.01666 1.59414 D49 -0.10412 -0.00005 0.00000 -0.01382 -0.01377 -0.11789 D50 2.00304 -0.00044 0.00000 -0.02380 -0.02410 1.97895 D51 -1.61222 -0.00048 0.00000 0.00415 0.00398 -1.60824 Item Value Threshold Converged? Maximum Force 0.002747 0.000450 NO RMS Force 0.000569 0.000300 NO Maximum Displacement 0.095647 0.001800 NO RMS Displacement 0.027757 0.001200 NO Predicted change in Energy=-6.165312D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.645110 0.695361 0.226358 2 6 0 -1.398732 -0.465407 0.242860 3 1 0 -1.142226 1.634992 -0.010415 4 1 0 -1.046197 -1.353362 0.753322 5 1 0 -2.478033 -0.417226 0.121051 6 6 0 0.764721 0.681383 0.226013 7 6 0 1.490319 -0.497534 0.232044 8 1 0 1.280467 1.609612 -0.015895 9 1 0 2.570524 -0.470097 0.110329 10 1 0 1.120905 -1.360028 0.774875 11 6 0 -0.637656 -1.538418 -1.628813 12 6 0 0.747691 -1.556835 -1.611164 13 1 0 -1.155350 -0.826268 -2.262186 14 1 0 -1.201255 -2.429440 -1.368834 15 1 0 1.275988 -2.464983 -1.334001 16 1 0 1.298389 -0.880522 -2.252243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384052 0.000000 3 H 1.089079 2.131108 0.000000 4 H 2.153097 1.083198 3.085900 0.000000 5 H 2.146752 1.087221 2.452195 1.823807 0.000000 6 C 1.409900 2.448661 2.145162 2.774467 3.425407 7 C 2.446035 2.889250 3.396579 2.727286 3.970716 8 H 2.145317 3.398641 2.422832 3.845033 4.272370 9 H 3.422288 3.971470 4.269718 3.778130 5.048845 10 H 2.764833 2.726161 3.835178 2.167219 3.777395 11 C 2.903701 2.287739 3.597824 2.423988 2.775983 12 C 3.223161 3.039038 4.040042 2.974934 3.834655 13 H 2.961174 2.542580 3.335932 3.063174 2.756197 14 H 3.552227 2.548329 4.285837 2.384436 2.810503 15 H 4.014114 3.693091 4.940591 3.314387 4.516986 16 H 3.521939 3.697610 4.160553 3.841104 4.484254 6 7 8 9 10 6 C 0.000000 7 C 1.384331 0.000000 8 H 1.089092 2.132035 0.000000 9 H 2.144810 1.087386 2.450585 0.000000 10 H 2.143706 1.083988 3.077262 1.826197 0.000000 11 C 3.214741 3.012393 4.023778 3.802413 2.983634 12 C 2.895709 2.251895 3.585403 2.732628 2.423057 13 H 3.485803 3.650866 4.112486 4.431458 3.832751 14 H 4.010713 3.679626 4.929841 4.500363 3.336399 15 H 3.548895 2.523746 4.282493 2.782352 2.385861 16 H 2.977599 2.520952 3.346989 2.714501 3.069995 11 12 13 14 15 11 C 0.000000 12 C 1.385582 0.000000 13 H 1.084586 2.139889 0.000000 14 H 1.085888 2.149083 1.835851 0.000000 15 H 2.146502 1.086578 3.075439 2.477743 0.000000 16 H 2.137701 1.082427 2.454359 3.070469 1.831444 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.351370 -0.655647 -0.286107 2 6 0 -0.507657 -1.433339 0.487807 3 1 0 -1.925314 -1.138408 -1.075805 4 1 0 -0.156058 -1.086923 1.452012 5 1 0 -0.500438 -2.514135 0.370005 6 6 0 -1.293940 0.753083 -0.285016 7 6 0 -0.380743 1.453121 0.484653 8 1 0 -1.822409 1.282238 -1.076747 9 1 0 -0.286467 2.530173 0.368558 10 1 0 -0.093404 1.079373 1.460757 11 6 0 1.550538 -0.743910 -0.234876 12 6 0 1.598791 0.640718 -0.217119 13 1 0 1.406791 -1.262330 -1.176632 14 1 0 2.037457 -1.319627 0.546541 15 1 0 2.123584 1.156358 0.582480 16 1 0 1.522542 1.189122 -1.147220 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3245584 3.4634361 2.2494711 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8458385693 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.32D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\TS 631G OPT guess1_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.001543 -0.000889 0.010338 Ang= -1.20 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.543789147 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001674516 -0.000859373 0.000578236 2 6 0.001526481 0.000378145 -0.000701833 3 1 -0.000060421 0.000026798 0.000094458 4 1 0.000655984 -0.000053798 0.000663855 5 1 0.000002087 0.000273552 -0.000247318 6 6 -0.002085156 0.000278571 -0.001027186 7 6 -0.001141457 0.000278075 0.001492716 8 1 -0.000118119 0.000093358 -0.000130739 9 1 -0.000035331 -0.000095863 -0.000004612 10 1 0.000028981 -0.000809106 -0.000483617 11 6 -0.000878123 0.001158953 -0.000569712 12 6 0.000053641 -0.000501453 0.000672478 13 1 -0.000472767 -0.000981634 -0.000072299 14 1 -0.000166059 0.000096224 0.000333321 15 1 -0.000114191 0.000043085 -0.000088023 16 1 0.001129936 0.000674464 -0.000509725 ------------------------------------------------------------------- Cartesian Forces: Max 0.002085156 RMS 0.000712891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002653734 RMS 0.000430528 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02680 -0.00158 0.01129 0.01181 0.01212 Eigenvalues --- 0.01417 0.01528 0.01560 0.01724 0.01959 Eigenvalues --- 0.01997 0.02192 0.02325 0.02773 0.03075 Eigenvalues --- 0.03504 0.04227 0.04457 0.05079 0.05594 Eigenvalues --- 0.06372 0.06977 0.07354 0.08754 0.09968 Eigenvalues --- 0.12584 0.12719 0.15661 0.21823 0.22572 Eigenvalues --- 0.26713 0.29396 0.31283 0.32740 0.33536 Eigenvalues --- 0.35239 0.35289 0.36321 0.36334 0.56099 Eigenvalues --- 0.57195 0.62837 Eigenvectors required to have negative eigenvalues: A23 D41 D39 A11 A10 1 -0.23235 -0.22517 0.22471 0.22381 0.22235 A33 A8 D40 A21 D4 1 0.22104 -0.21472 -0.21079 0.21057 -0.20929 RFO step: Lambda0=3.235702860D-05 Lambda=-1.73217948D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.882 Iteration 1 RMS(Cart)= 0.07372234 RMS(Int)= 0.00548050 Iteration 2 RMS(Cart)= 0.00564217 RMS(Int)= 0.00215546 Iteration 3 RMS(Cart)= 0.00001719 RMS(Int)= 0.00215540 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00215540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61548 -0.00113 0.00000 -0.01951 -0.01880 2.59668 R2 2.05806 0.00003 0.00000 0.00021 0.00021 2.05827 R3 2.66433 -0.00265 0.00000 -0.01906 -0.01912 2.64521 R4 2.04695 0.00026 0.00000 0.00357 0.00441 2.05136 R5 2.05455 0.00004 0.00000 -0.00147 -0.00147 2.05308 R6 4.80478 -0.00013 0.00000 0.05117 0.05114 4.85592 R7 4.58067 -0.00007 0.00000 0.04627 0.04179 4.62246 R8 4.50593 0.00016 0.00000 0.09862 0.10050 4.60643 R9 2.61601 -0.00006 0.00000 -0.00926 -0.01005 2.60595 R10 2.05809 0.00005 0.00000 0.00030 0.00030 2.05838 R11 2.05486 -0.00003 0.00000 0.00094 0.00094 2.05580 R12 2.04844 0.00015 0.00000 -0.00306 -0.00447 2.04397 R13 4.76391 0.00028 0.00000 -0.05460 -0.05262 4.71129 R14 4.57891 -0.00022 0.00000 -0.05123 -0.05188 4.52703 R15 2.61837 0.00038 0.00000 0.00314 0.00339 2.62176 R16 2.04957 -0.00058 0.00000 -0.00754 -0.00719 2.04238 R17 2.05203 -0.00005 0.00000 0.00088 0.00392 2.05595 R18 2.05333 -0.00012 0.00000 0.00096 0.00096 2.05430 R19 2.04549 0.00078 0.00000 0.01677 0.01664 2.06213 A1 2.06876 0.00001 0.00000 0.01400 0.01503 2.08379 A2 2.13668 -0.00014 0.00000 -0.02907 -0.03147 2.10522 A3 2.05436 0.00020 0.00000 0.01908 0.01985 2.07420 A4 2.11287 -0.00009 0.00000 -0.02951 -0.02797 2.08490 A5 2.09675 -0.00031 0.00000 0.01358 0.01346 2.11021 A6 1.62599 0.00044 0.00000 -0.06270 -0.06341 1.56258 A7 1.99568 0.00031 0.00000 0.03002 0.02880 2.02448 A8 1.89315 0.00010 0.00000 0.01725 0.01326 1.90641 A9 1.56173 -0.00038 0.00000 0.01915 0.01981 1.58154 A10 1.21783 -0.00031 0.00000 -0.00392 -0.00689 1.21094 A11 1.50010 -0.00036 0.00000 -0.06951 -0.07498 1.42512 A12 2.13243 -0.00047 0.00000 -0.01240 -0.01640 2.11602 A13 2.05459 0.00020 0.00000 0.01302 0.01418 2.06876 A14 2.06983 0.00037 0.00000 0.00913 0.01082 2.08065 A15 2.09291 -0.00009 0.00000 -0.00504 -0.00388 2.08903 A16 2.09573 0.00031 0.00000 0.04939 0.04779 2.14352 A17 1.65608 -0.00004 0.00000 0.04273 0.04506 1.70114 A18 1.99838 -0.00012 0.00000 -0.01265 -0.01513 1.98325 A19 1.53995 -0.00037 0.00000 -0.04963 -0.04963 1.49032 A20 1.92481 0.00014 0.00000 -0.07096 -0.07378 1.85103 A21 1.18532 -0.00008 0.00000 0.06224 0.05923 1.24454 A22 1.72846 -0.00092 0.00000 -0.12002 -0.12228 1.60618 A23 2.03009 0.00047 0.00000 0.02727 0.02619 2.05628 A24 2.08680 0.00063 0.00000 0.04047 0.04136 2.12815 A25 2.10015 -0.00025 0.00000 -0.00316 -0.00391 2.09624 A26 2.01623 -0.00029 0.00000 -0.00808 -0.01030 2.00593 A27 1.73702 -0.00054 0.00000 0.05276 0.05130 1.78833 A28 1.30965 -0.00004 0.00000 -0.03581 -0.03592 1.27373 A29 2.04216 0.00017 0.00000 -0.08948 -0.08968 1.95248 A30 2.09495 -0.00019 0.00000 -0.02069 -0.02037 2.07458 A31 2.08613 0.00048 0.00000 0.05049 0.05124 2.13737 A32 2.01078 -0.00016 0.00000 -0.00702 -0.00881 2.00197 A33 1.11912 -0.00027 0.00000 -0.00610 -0.01104 1.10807 A34 1.10404 -0.00029 0.00000 0.06393 0.05884 1.16288 D1 -2.81100 0.00008 0.00000 -0.04782 -0.04840 -2.85940 D2 -0.10649 -0.00010 0.00000 -0.00293 -0.00183 -0.10832 D3 1.48588 -0.00031 0.00000 -0.01631 -0.01579 1.47009 D4 0.56669 -0.00030 0.00000 -0.07053 -0.06865 0.49804 D5 -3.01197 -0.00048 0.00000 -0.02564 -0.02208 -3.03406 D6 -1.41961 -0.00069 0.00000 -0.03902 -0.03605 -1.45565 D7 0.00867 -0.00015 0.00000 -0.02723 -0.02836 -0.01969 D8 2.90207 0.00035 0.00000 0.01935 0.01692 2.91899 D9 -2.89866 -0.00050 0.00000 -0.04919 -0.04794 -2.94660 D10 -0.00526 0.00000 0.00000 -0.00261 -0.00266 -0.00792 D11 -1.74444 -0.00058 0.00000 0.00871 0.01048 -1.73396 D12 -2.11133 -0.00063 0.00000 -0.03800 -0.03168 -2.14302 D13 1.81064 -0.00027 0.00000 -0.03094 -0.03113 1.77951 D14 1.44375 -0.00032 0.00000 -0.07766 -0.07329 1.37045 D15 0.09876 0.00001 0.00000 -0.07408 -0.07381 0.02494 D16 -0.26814 -0.00004 0.00000 -0.12080 -0.11598 -0.38412 D17 1.93717 0.00004 0.00000 0.11804 0.11902 2.05619 D18 -0.23189 -0.00008 0.00000 0.17296 0.17282 -0.05907 D19 -2.24894 -0.00029 0.00000 0.13140 0.13210 -2.11684 D20 2.01301 0.00025 0.00000 0.15866 0.15950 2.17251 D21 -0.24708 -0.00013 0.00000 0.18305 0.18374 -0.06334 D22 3.01259 0.00048 0.00000 0.02075 0.01894 3.03153 D23 -0.61101 0.00067 0.00000 0.09176 0.09000 -0.52100 D24 1.42832 0.00093 0.00000 0.05403 0.05100 1.47932 D25 0.12127 0.00000 0.00000 -0.02671 -0.02706 0.09420 D26 2.78085 0.00019 0.00000 0.04430 0.04400 2.82485 D27 -1.46301 0.00045 0.00000 0.00657 0.00500 -1.45801 D28 1.78773 0.00010 0.00000 -0.03660 -0.03907 1.74866 D29 -1.81119 0.00028 0.00000 0.03161 0.02977 -1.78142 D30 -0.10772 -0.00014 0.00000 -0.06864 -0.06828 -0.17600 D31 -1.92227 -0.00013 0.00000 0.10511 0.10772 -1.81455 D32 2.26867 -0.00001 0.00000 0.11361 0.11635 2.38502 D33 0.25239 0.00024 0.00000 0.15691 0.15547 0.40786 D34 -2.00687 -0.00003 0.00000 0.11285 0.11399 -1.89288 D35 2.20435 0.00006 0.00000 0.14712 0.14909 2.35344 D36 0.26677 0.00027 0.00000 0.16280 0.16032 0.42709 D37 -0.00943 0.00016 0.00000 -0.07256 -0.06903 -0.07846 D38 1.35449 -0.00020 0.00000 -0.08569 -0.08446 1.27004 D39 -2.25433 0.00008 0.00000 -0.03265 -0.02937 -2.28370 D40 2.21272 0.00040 0.00000 -0.11134 -0.11113 2.10159 D41 -2.70654 0.00004 0.00000 -0.12448 -0.12655 -2.83309 D42 -0.03218 0.00032 0.00000 -0.07144 -0.07147 -0.10365 D43 -1.36647 0.00055 0.00000 -0.03747 -0.03455 -1.40102 D44 -0.00255 0.00020 0.00000 -0.05060 -0.04997 -0.05252 D45 2.67182 0.00047 0.00000 0.00244 0.00512 2.67693 D46 0.10888 0.00008 0.00000 -0.08014 -0.08091 0.02797 D47 -1.96477 0.00042 0.00000 0.03283 0.03651 -1.92827 D48 1.59414 0.00028 0.00000 -0.03807 -0.03711 1.55703 D49 -0.11789 -0.00013 0.00000 -0.07091 -0.06864 -0.18653 D50 1.97895 -0.00032 0.00000 -0.03203 -0.03495 1.94399 D51 -1.60824 -0.00008 0.00000 0.01405 0.01418 -1.59406 Item Value Threshold Converged? Maximum Force 0.002654 0.000450 NO RMS Force 0.000431 0.000300 NO Maximum Displacement 0.304888 0.001800 NO RMS Displacement 0.075453 0.001200 NO Predicted change in Energy=-7.543616D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.659027 0.691269 0.217977 2 6 0 -1.345089 -0.498214 0.269129 3 1 0 -1.198478 1.610253 -0.007399 4 1 0 -0.884857 -1.359979 0.742336 5 1 0 -2.428210 -0.521648 0.187559 6 6 0 0.740476 0.706693 0.194509 7 6 0 1.469529 -0.462753 0.245014 8 1 0 1.246376 1.638118 -0.056447 9 1 0 2.549917 -0.429988 0.121825 10 1 0 1.117620 -1.351470 0.751224 11 6 0 -0.650013 -1.484761 -1.689267 12 6 0 0.729454 -1.602222 -1.599382 13 1 0 -1.120644 -0.712972 -2.281666 14 1 0 -1.286547 -2.335459 -1.455180 15 1 0 1.154491 -2.538079 -1.245442 16 1 0 1.409444 -0.987561 -2.191489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374105 0.000000 3 H 1.089189 2.131570 0.000000 4 H 2.129218 1.085531 3.079405 0.000000 5 H 2.145251 1.086441 2.468856 1.841878 0.000000 6 C 1.399785 2.409761 2.148657 2.685695 3.398447 7 C 2.421414 2.814944 3.388115 2.568166 3.898607 8 H 2.145318 3.374255 2.445504 3.764145 4.269275 9 H 3.400556 3.898388 4.269631 3.612145 4.979405 10 H 2.759277 2.650547 3.835573 2.002515 3.685001 11 C 2.893574 2.300374 3.564913 2.446102 2.758993 12 C 3.238947 3.002315 4.070790 2.854528 3.785715 13 H 2.903998 2.569641 3.252034 3.101420 2.800608 14 H 3.514871 2.520345 4.203864 2.437620 2.700351 15 H 3.982352 3.564109 4.927258 3.081902 4.353760 16 H 3.592014 3.725795 4.280203 3.742972 4.539221 6 7 8 9 10 6 C 0.000000 7 C 1.379011 0.000000 8 H 1.089249 2.134088 0.000000 9 H 2.138084 1.087883 2.451135 0.000000 10 H 2.165227 1.081622 3.099443 1.815695 0.000000 11 C 3.206953 3.046047 4.001845 3.825201 3.016338 12 C 2.923911 2.290830 3.625970 2.766003 2.395601 13 H 3.407442 3.627082 4.010238 4.396575 3.823079 14 H 4.010609 3.740808 4.915431 4.564671 3.408295 15 H 3.573991 2.574430 4.343129 2.874140 2.322946 16 H 3.001833 2.493107 3.388094 2.638748 2.979455 11 12 13 14 15 11 C 0.000000 12 C 1.387374 0.000000 13 H 1.080781 2.163132 0.000000 14 H 1.087961 2.150045 1.828406 0.000000 15 H 2.136047 1.087087 3.095322 2.458396 0.000000 16 H 2.177337 1.091230 2.546542 3.102796 1.834152 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.317573 -0.717166 -0.282621 2 6 0 -0.448867 -1.390092 0.542415 3 1 0 -1.862696 -1.267821 -1.048097 4 1 0 -0.108874 -0.917748 1.458752 5 1 0 -0.373309 -2.473378 0.508698 6 6 0 -1.319633 0.681921 -0.326768 7 6 0 -0.471473 1.423782 0.468179 8 1 0 -1.861720 1.176246 -1.131906 9 1 0 -0.420069 2.502983 0.341007 10 1 0 -0.129361 1.084540 1.436569 11 6 0 1.575869 -0.696462 -0.300819 12 6 0 1.600182 0.684711 -0.172070 13 1 0 1.381955 -1.178968 -1.248275 14 1 0 2.068497 -1.322381 0.440263 15 1 0 2.074394 1.121929 0.702986 16 1 0 1.520147 1.354426 -1.029893 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4084492 3.4218515 2.2754966 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4749448690 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.16D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\TS 631G OPT guess1_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999802 0.004954 0.001271 -0.019237 Ang= 2.28 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.542362393 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007635838 0.002913259 0.000345325 2 6 -0.004339878 -0.002001851 0.000528022 3 1 0.000117343 -0.000245490 -0.000355767 4 1 -0.004304515 0.000179486 -0.000725035 5 1 -0.000226910 -0.000319789 0.001163054 6 6 0.008174371 -0.001354669 0.002971905 7 6 0.008441690 0.002942735 -0.000997702 8 1 0.000467058 -0.000795383 -0.000174310 9 1 0.000007359 0.000229439 -0.000180583 10 1 -0.001749492 0.001168804 0.001913984 11 6 0.007354960 -0.003493370 0.003730178 12 6 -0.003187231 0.000548675 -0.006091225 13 1 0.000902812 0.001492138 -0.002770102 14 1 0.001221128 0.000718337 0.000003714 15 1 0.000456836 -0.000020113 -0.000880337 16 1 -0.005699693 -0.001962206 0.001518881 ------------------------------------------------------------------- Cartesian Forces: Max 0.008441690 RMS 0.003090356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011130103 RMS 0.001914046 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02869 0.00015 0.01137 0.01184 0.01208 Eigenvalues --- 0.01417 0.01534 0.01584 0.01730 0.01962 Eigenvalues --- 0.01992 0.02203 0.02360 0.02775 0.03256 Eigenvalues --- 0.03680 0.04246 0.04669 0.05344 0.05952 Eigenvalues --- 0.06520 0.07170 0.07313 0.08762 0.10150 Eigenvalues --- 0.12662 0.12812 0.15766 0.21764 0.23134 Eigenvalues --- 0.26878 0.29853 0.31380 0.32757 0.33536 Eigenvalues --- 0.35242 0.35291 0.36322 0.36336 0.56138 Eigenvalues --- 0.57306 0.62839 Eigenvectors required to have negative eigenvalues: D41 D40 A21 A23 A20 1 -0.26276 -0.25542 0.22265 -0.21633 -0.21513 A10 D4 A33 D23 A8 1 0.21401 -0.21234 0.20777 0.20403 -0.20274 RFO step: Lambda0=7.604818227D-04 Lambda=-3.42247304D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03871733 RMS(Int)= 0.00155440 Iteration 2 RMS(Cart)= 0.00133780 RMS(Int)= 0.00055875 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00055875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59668 0.00388 0.00000 0.01657 0.01661 2.61329 R2 2.05827 -0.00019 0.00000 -0.00037 -0.00037 2.05790 R3 2.64521 0.01113 0.00000 0.01918 0.01906 2.66427 R4 2.05136 -0.00092 0.00000 -0.00416 -0.00385 2.04751 R5 2.05308 0.00015 0.00000 0.00129 0.00129 2.05437 R6 4.85592 0.00162 0.00000 -0.01517 -0.01459 4.84133 R7 4.62246 0.00115 0.00000 -0.01196 -0.01282 4.60964 R8 4.60643 -0.00126 0.00000 -0.04136 -0.04143 4.56501 R9 2.60595 -0.00037 0.00000 0.01000 0.00983 2.61578 R10 2.05838 -0.00042 0.00000 -0.00015 -0.00015 2.05823 R11 2.05580 0.00003 0.00000 -0.00084 -0.00084 2.05496 R12 2.04397 0.00090 0.00000 0.00680 0.00658 2.05055 R13 4.71129 0.00106 0.00000 0.00782 0.00798 4.71927 R14 4.52703 0.00264 0.00000 0.02304 0.02304 4.55007 R15 2.62176 -0.00445 0.00000 -0.00437 -0.00424 2.61752 R16 2.04238 0.00250 0.00000 0.00817 0.00794 2.05032 R17 2.05595 -0.00039 0.00000 -0.00400 -0.00343 2.05252 R18 2.05430 -0.00009 0.00000 -0.00064 -0.00064 2.05366 R19 2.06213 -0.00349 0.00000 -0.01707 -0.01703 2.04510 A1 2.08379 -0.00044 0.00000 -0.01279 -0.01242 2.07138 A2 2.10522 0.00095 0.00000 0.02520 0.02412 2.12933 A3 2.07420 -0.00088 0.00000 -0.01797 -0.01771 2.05649 A4 2.08490 -0.00011 0.00000 0.00946 0.00907 2.09397 A5 2.11021 0.00105 0.00000 -0.00774 -0.00807 2.10214 A6 1.56258 -0.00088 0.00000 0.02256 0.02218 1.58476 A7 2.02448 -0.00093 0.00000 -0.02095 -0.02151 2.00297 A8 1.90641 -0.00037 0.00000 0.01765 0.01713 1.92354 A9 1.58154 0.00145 0.00000 0.00960 0.01006 1.59160 A10 1.21094 0.00118 0.00000 -0.01699 -0.01750 1.19344 A11 1.42512 0.00151 0.00000 0.01135 0.01013 1.43525 A12 2.11602 0.00233 0.00000 0.02466 0.02332 2.13934 A13 2.06876 -0.00077 0.00000 -0.01663 -0.01631 2.05245 A14 2.08065 -0.00194 0.00000 -0.01436 -0.01395 2.06670 A15 2.08903 0.00060 0.00000 0.00061 0.00064 2.08967 A16 2.14352 -0.00111 0.00000 -0.03454 -0.03506 2.10846 A17 1.70114 -0.00033 0.00000 -0.00010 0.00014 1.70129 A18 1.98325 0.00071 0.00000 0.01731 0.01670 1.99995 A19 1.49032 0.00201 0.00000 0.01594 0.01589 1.50620 A20 1.85103 -0.00175 0.00000 0.03235 0.03223 1.88326 A21 1.24454 0.00121 0.00000 -0.02909 -0.02944 1.21510 A22 1.60618 0.00462 0.00000 0.07604 0.07613 1.68231 A23 2.05628 -0.00178 0.00000 0.01189 0.01240 2.06868 A24 2.12815 -0.00295 0.00000 -0.04680 -0.04771 2.08044 A25 2.09624 0.00123 0.00000 0.01119 0.01037 2.10661 A26 2.00593 0.00125 0.00000 0.01097 0.00980 2.01574 A27 1.78833 0.00205 0.00000 -0.01145 -0.01201 1.77632 A28 1.27373 0.00030 0.00000 0.02639 0.02640 1.30013 A29 1.95248 -0.00098 0.00000 0.03526 0.03546 1.98794 A30 2.07458 0.00081 0.00000 0.01456 0.01449 2.08907 A31 2.13737 -0.00165 0.00000 -0.03195 -0.03183 2.10554 A32 2.00197 0.00050 0.00000 0.00275 0.00204 2.00401 A33 1.10807 0.00095 0.00000 -0.01559 -0.01666 1.09142 A34 1.16288 0.00201 0.00000 -0.02118 -0.02194 1.14094 D1 -2.85940 0.00026 0.00000 0.04775 0.04775 -2.81165 D2 -0.10832 0.00008 0.00000 -0.01333 -0.01316 -0.12148 D3 1.47009 0.00125 0.00000 0.01138 0.01158 1.48167 D4 0.49804 0.00228 0.00000 0.07971 0.08024 0.57828 D5 -3.03406 0.00211 0.00000 0.01863 0.01933 -3.01473 D6 -1.45565 0.00327 0.00000 0.04335 0.04407 -1.41159 D7 -0.01969 0.00033 0.00000 0.00758 0.00757 -0.01212 D8 2.91899 -0.00205 0.00000 -0.03003 -0.03044 2.88855 D9 -2.94660 0.00230 0.00000 0.03878 0.03921 -2.90739 D10 -0.00792 -0.00009 0.00000 0.00117 0.00119 -0.00673 D11 -1.73396 0.00153 0.00000 -0.01782 -0.01742 -1.75138 D12 -2.14302 0.00197 0.00000 -0.00445 -0.00345 -2.14647 D13 1.77951 0.00128 0.00000 0.03788 0.03774 1.81725 D14 1.37045 0.00171 0.00000 0.05125 0.05171 1.42216 D15 0.02494 0.00016 0.00000 0.02581 0.02605 0.05099 D16 -0.38412 0.00059 0.00000 0.03917 0.04002 -0.34410 D17 2.05619 -0.00087 0.00000 -0.03803 -0.03815 2.01804 D18 -0.05907 -0.00032 0.00000 -0.06087 -0.06128 -0.12035 D19 -2.11684 0.00017 0.00000 -0.04563 -0.04565 -2.16249 D20 2.17251 -0.00148 0.00000 -0.06373 -0.06236 2.11014 D21 -0.06334 -0.00030 0.00000 -0.06517 -0.06556 -0.12890 D22 3.03153 -0.00239 0.00000 -0.02568 -0.02637 3.00517 D23 -0.52100 -0.00164 0.00000 -0.06992 -0.07014 -0.59114 D24 1.47932 -0.00460 0.00000 -0.04414 -0.04493 1.43439 D25 0.09420 -0.00013 0.00000 0.01239 0.01216 0.10637 D26 2.82485 0.00062 0.00000 -0.03185 -0.03160 2.79325 D27 -1.45801 -0.00234 0.00000 -0.00607 -0.00640 -1.46440 D28 1.74866 -0.00155 0.00000 0.02799 0.02694 1.77560 D29 -1.78142 -0.00084 0.00000 -0.01652 -0.01739 -1.79881 D30 -0.17600 0.00088 0.00000 0.02127 0.02128 -0.15472 D31 -1.81455 0.00071 0.00000 -0.02027 -0.02000 -1.83455 D32 2.38502 -0.00011 0.00000 -0.02257 -0.02238 2.36263 D33 0.40786 -0.00134 0.00000 -0.04620 -0.04649 0.36138 D34 -1.89288 -0.00011 0.00000 -0.02226 -0.02197 -1.91485 D35 2.35344 -0.00051 0.00000 -0.04266 -0.04214 2.31130 D36 0.42709 -0.00132 0.00000 -0.04771 -0.04795 0.37914 D37 -0.07846 -0.00044 0.00000 0.00650 0.00755 -0.07091 D38 1.27004 0.00105 0.00000 0.03234 0.03305 1.30309 D39 -2.28370 0.00020 0.00000 -0.00818 -0.00713 -2.29083 D40 2.10159 -0.00048 0.00000 0.05892 0.05826 2.15985 D41 -2.83309 0.00101 0.00000 0.08476 0.08376 -2.74933 D42 -0.10365 0.00016 0.00000 0.04424 0.04358 -0.06007 D43 -1.40102 -0.00175 0.00000 -0.01986 -0.01952 -1.42053 D44 -0.05252 -0.00026 0.00000 0.00598 0.00598 -0.04653 D45 2.67693 -0.00111 0.00000 -0.03455 -0.03420 2.64273 D46 0.02797 0.00011 0.00000 0.02882 0.02902 0.05699 D47 -1.92827 -0.00254 0.00000 -0.05250 -0.05106 -1.97932 D48 1.55703 -0.00138 0.00000 0.02169 0.02190 1.57893 D49 -0.18653 0.00059 0.00000 0.01960 0.01991 -0.16661 D50 1.94399 0.00120 0.00000 0.01022 0.00930 1.95329 D51 -1.59406 0.00047 0.00000 -0.02575 -0.02583 -1.61989 Item Value Threshold Converged? Maximum Force 0.011130 0.000450 NO RMS Force 0.001914 0.000300 NO Maximum Displacement 0.211641 0.001800 NO RMS Displacement 0.038179 0.001200 NO Predicted change in Energy=-1.446047D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660195 0.685022 0.235785 2 6 0 -1.387453 -0.491109 0.250282 3 1 0 -1.176057 1.615674 0.004104 4 1 0 -0.996853 -1.362851 0.761611 5 1 0 -2.469391 -0.471051 0.146120 6 6 0 0.749533 0.691589 0.216848 7 6 0 1.500413 -0.471227 0.225602 8 1 0 1.246391 1.627463 -0.035270 9 1 0 2.577053 -0.419015 0.081919 10 1 0 1.158791 -1.349295 0.763874 11 6 0 -0.640916 -1.499460 -1.647729 12 6 0 0.739834 -1.595741 -1.594348 13 1 0 -1.094808 -0.745342 -2.282141 14 1 0 -1.265823 -2.358859 -1.422701 15 1 0 1.202819 -2.528163 -1.282481 16 1 0 1.361105 -0.966407 -2.218173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382895 0.000000 3 H 1.088992 2.131626 0.000000 4 H 2.140938 1.083494 3.078562 0.000000 5 H 2.148891 1.087126 2.459126 1.828252 0.000000 6 C 1.409870 2.442663 2.146414 2.750883 3.423186 7 C 2.450559 2.888040 3.401134 2.705298 3.970600 8 H 2.144000 3.392200 2.422797 3.822191 4.271264 9 H 3.423791 3.968734 4.269877 3.758405 5.047120 10 H 2.779574 2.735620 3.849650 2.155687 3.783733 11 C 2.884434 2.275200 3.566369 2.439318 2.760225 12 C 3.242121 3.024603 4.066802 2.936131 3.820116 13 H 2.928272 2.561921 3.287539 3.107305 2.803777 14 H 3.518888 2.510410 4.223831 2.415698 2.733788 15 H 4.012543 3.634344 4.948306 3.220997 4.444968 16 H 3.582565 3.724747 4.247687 3.820503 4.528571 6 7 8 9 10 6 C 0.000000 7 C 1.384211 0.000000 8 H 1.089170 2.130043 0.000000 9 H 2.142773 1.087439 2.443863 0.000000 10 H 2.152194 1.085102 3.083406 1.828100 0.000000 11 C 3.195418 3.025215 3.992443 3.809773 3.012860 12 C 2.917603 2.270514 3.616126 2.751351 2.407794 13 H 3.422179 3.619266 4.019931 4.379250 3.836884 14 H 4.006871 3.732576 4.911919 4.560107 3.417468 15 H 3.580539 2.567852 4.338970 2.863321 2.362041 16 H 3.008703 2.497328 3.392106 2.658682 3.013327 11 12 13 14 15 11 C 0.000000 12 C 1.385132 0.000000 13 H 1.084985 2.135919 0.000000 14 H 1.086146 2.152783 1.836116 0.000000 15 H 2.142661 1.086750 3.075201 2.478411 0.000000 16 H 2.148869 1.082218 2.466671 3.077734 1.827472 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.349119 -0.670460 -0.272282 2 6 0 -0.490201 -1.421465 0.509158 3 1 0 -1.919579 -1.172279 -1.052447 4 1 0 -0.150583 -1.036890 1.463476 5 1 0 -0.471554 -2.504945 0.422179 6 6 0 -1.297400 0.738235 -0.297517 7 6 0 -0.398323 1.464759 0.463970 8 1 0 -1.826635 1.248241 -1.101318 9 1 0 -0.310368 2.538482 0.315962 10 1 0 -0.094509 1.117999 1.446264 11 6 0 1.534427 -0.741956 -0.275497 12 6 0 1.616038 0.637378 -0.178700 13 1 0 1.362170 -1.195199 -1.246110 14 1 0 2.019338 -1.379007 0.458491 15 1 0 2.133914 1.088239 0.663650 16 1 0 1.565266 1.256412 -1.064937 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3268924 3.4611480 2.2507244 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8665665250 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.32D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\TS 631G OPT guess1_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999833 -0.003669 -0.001539 0.017810 Ang= -2.09 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.543545708 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001648369 -0.000191802 -0.000721288 2 6 0.001760297 0.000362504 0.000340724 3 1 0.000105227 0.000168308 0.000038014 4 1 -0.000518893 -0.001129233 -0.000278817 5 1 0.000028456 0.000245493 -0.000072093 6 6 -0.000689138 -0.000208119 -0.000144360 7 6 -0.001612056 0.000196776 0.001699873 8 1 0.000004109 0.000070553 0.000085213 9 1 -0.000106313 -0.000333215 0.000237148 10 1 0.000146706 0.000789893 -0.000102109 11 6 -0.000079809 0.001383405 -0.000742761 12 6 -0.000018152 -0.001495782 0.000165630 13 1 -0.001082735 -0.000910424 0.000282426 14 1 0.000590074 -0.000057667 0.000031628 15 1 0.000166388 0.000122275 0.000441147 16 1 -0.000342531 0.000987036 -0.001260374 ------------------------------------------------------------------- Cartesian Forces: Max 0.001760297 RMS 0.000726725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002064123 RMS 0.000406755 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03181 0.00108 0.01129 0.01174 0.01205 Eigenvalues --- 0.01426 0.01530 0.01567 0.01727 0.01958 Eigenvalues --- 0.02002 0.02198 0.02410 0.02770 0.03284 Eigenvalues --- 0.03733 0.04204 0.04881 0.05341 0.06084 Eigenvalues --- 0.06686 0.07064 0.07377 0.08785 0.10395 Eigenvalues --- 0.12601 0.12707 0.15711 0.21733 0.22948 Eigenvalues --- 0.26798 0.30272 0.31303 0.32763 0.33540 Eigenvalues --- 0.35239 0.35291 0.36322 0.36335 0.56151 Eigenvalues --- 0.57266 0.62900 Eigenvectors required to have negative eigenvalues: D41 D40 A21 A23 A10 1 -0.26023 -0.25522 0.21898 -0.21765 0.21557 A20 A33 D4 A8 D23 1 -0.21503 0.21017 -0.20896 -0.20060 0.19774 RFO step: Lambda0=6.451405083D-06 Lambda=-1.04646338D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07590039 RMS(Int)= 0.00475596 Iteration 2 RMS(Cart)= 0.00548527 RMS(Int)= 0.00181918 Iteration 3 RMS(Cart)= 0.00000846 RMS(Int)= 0.00181916 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00181916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61329 0.00009 0.00000 -0.00551 -0.00587 2.60742 R2 2.05790 0.00009 0.00000 0.00058 0.00058 2.05848 R3 2.66427 -0.00206 0.00000 -0.00560 -0.00544 2.65883 R4 2.04751 0.00031 0.00000 0.00533 0.00456 2.05207 R5 2.05437 -0.00002 0.00000 0.00001 0.00001 2.05438 R6 4.84133 -0.00016 0.00000 -0.05640 -0.05501 4.78632 R7 4.60964 -0.00014 0.00000 -0.03349 -0.03643 4.57322 R8 4.56501 -0.00005 0.00000 -0.08027 -0.07954 4.48546 R9 2.61578 -0.00112 0.00000 -0.00814 -0.00760 2.60818 R10 2.05823 0.00005 0.00000 -0.00006 -0.00006 2.05818 R11 2.05496 -0.00015 0.00000 0.00017 0.00017 2.05513 R12 2.05055 -0.00079 0.00000 -0.00645 -0.00650 2.04404 R13 4.71927 0.00096 0.00000 0.11833 0.11914 4.83841 R14 4.55007 0.00030 0.00000 0.04692 0.04612 4.59619 R15 2.61752 -0.00035 0.00000 -0.00256 -0.00270 2.61482 R16 2.05032 -0.00054 0.00000 -0.00828 -0.00842 2.04191 R17 2.05252 -0.00024 0.00000 -0.00568 -0.00365 2.04887 R18 2.05366 0.00009 0.00000 -0.00057 -0.00057 2.05309 R19 2.04510 0.00051 0.00000 0.01119 0.01150 2.05660 A1 2.07138 0.00020 0.00000 -0.00111 0.00002 2.07139 A2 2.12933 -0.00011 0.00000 0.00680 0.00411 2.13344 A3 2.05649 0.00000 0.00000 0.00034 0.00115 2.05764 A4 2.09397 0.00028 0.00000 0.02226 0.02316 2.11713 A5 2.10214 -0.00030 0.00000 -0.00950 -0.00826 2.09387 A6 1.58476 0.00036 0.00000 0.07604 0.07677 1.66153 A7 2.00297 0.00002 0.00000 -0.00039 -0.00257 2.00040 A8 1.92354 -0.00002 0.00000 -0.04898 -0.05272 1.87082 A9 1.59160 -0.00043 0.00000 -0.06223 -0.06184 1.52976 A10 1.19344 -0.00022 0.00000 0.04218 0.03892 1.23236 A11 1.43525 0.00004 0.00000 0.10147 0.09671 1.53196 A12 2.13934 -0.00060 0.00000 -0.01202 -0.01370 2.12564 A13 2.05245 0.00031 0.00000 0.00711 0.00748 2.05993 A14 2.06670 0.00035 0.00000 0.00750 0.00840 2.07510 A15 2.08967 -0.00017 0.00000 0.00425 0.00528 2.09495 A16 2.10846 0.00044 0.00000 0.00900 0.01008 2.11854 A17 1.70129 -0.00016 0.00000 -0.08334 -0.08409 1.61720 A18 1.99995 -0.00029 0.00000 -0.00903 -0.01072 1.98923 A19 1.50620 -0.00002 0.00000 0.06225 0.06405 1.57026 A20 1.88326 0.00014 0.00000 0.01870 0.01641 1.89967 A21 1.21510 0.00014 0.00000 0.00212 -0.00136 1.21375 A22 1.68231 -0.00082 0.00000 0.05455 0.05169 1.73400 A23 2.06868 0.00039 0.00000 -0.06339 -0.06458 2.00410 A24 2.08044 0.00061 0.00000 0.03448 0.03639 2.11683 A25 2.10661 -0.00064 0.00000 -0.02015 -0.01977 2.08684 A26 2.01574 0.00009 0.00000 -0.00813 -0.00954 2.00620 A27 1.77632 -0.00014 0.00000 -0.05743 -0.06060 1.71572 A28 1.30013 -0.00005 0.00000 -0.00185 -0.00012 1.30001 A29 1.98794 0.00001 0.00000 0.05722 0.05644 2.04438 A30 2.08907 0.00006 0.00000 0.00647 0.00588 2.09494 A31 2.10554 -0.00004 0.00000 -0.01514 -0.01301 2.09253 A32 2.00401 0.00008 0.00000 0.01401 0.01329 2.01730 A33 1.09142 -0.00021 0.00000 0.05234 0.04734 1.13876 A34 1.14094 -0.00020 0.00000 -0.02997 -0.03400 1.10694 D1 -2.81165 -0.00009 0.00000 -0.01011 -0.01034 -2.82199 D2 -0.12148 -0.00008 0.00000 0.02120 0.02175 -0.09972 D3 1.48167 -0.00038 0.00000 -0.00657 -0.00568 1.47599 D4 0.57828 -0.00054 0.00000 -0.03843 -0.03673 0.54155 D5 -3.01473 -0.00053 0.00000 -0.00712 -0.00464 -3.01936 D6 -1.41159 -0.00082 0.00000 -0.03489 -0.03207 -1.44366 D7 -0.01212 -0.00001 0.00000 0.02026 0.01994 0.00782 D8 2.88855 0.00030 0.00000 0.03388 0.03189 2.92044 D9 -2.90739 -0.00048 0.00000 -0.00762 -0.00609 -2.91349 D10 -0.00673 -0.00017 0.00000 0.00599 0.00586 -0.00087 D11 -1.75138 -0.00036 0.00000 0.00004 0.00159 -1.74980 D12 -2.14647 -0.00015 0.00000 0.04104 0.04530 -2.10117 D13 1.81725 -0.00029 0.00000 -0.02689 -0.02704 1.79021 D14 1.42216 -0.00008 0.00000 0.01410 0.01667 1.43883 D15 0.05099 0.00022 0.00000 0.07431 0.07378 0.12478 D16 -0.34410 0.00043 0.00000 0.11531 0.11750 -0.22660 D17 2.01804 -0.00009 0.00000 -0.12850 -0.12929 1.88875 D18 -0.12035 -0.00056 0.00000 -0.17444 -0.17338 -0.29373 D19 -2.16249 -0.00039 0.00000 -0.13731 -0.13951 -2.30200 D20 2.11014 -0.00026 0.00000 -0.13536 -0.13586 1.97429 D21 -0.12890 -0.00062 0.00000 -0.18563 -0.18321 -0.31211 D22 3.00517 0.00031 0.00000 0.02685 0.02452 3.02968 D23 -0.59114 0.00018 0.00000 0.03519 0.03377 -0.55737 D24 1.43439 0.00044 0.00000 0.00173 -0.00173 1.43266 D25 0.10637 0.00001 0.00000 0.01321 0.01262 0.11899 D26 2.79325 -0.00012 0.00000 0.02154 0.02187 2.81512 D27 -1.46440 0.00014 0.00000 -0.01191 -0.01362 -1.47803 D28 1.77560 0.00025 0.00000 -0.02196 -0.02435 1.75125 D29 -1.79881 0.00015 0.00000 -0.01105 -0.01206 -1.81087 D30 -0.15472 0.00009 0.00000 0.06674 0.06636 -0.08836 D31 -1.83455 -0.00072 0.00000 -0.13081 -0.13063 -1.96518 D32 2.36263 -0.00055 0.00000 -0.14221 -0.14018 2.22246 D33 0.36138 -0.00025 0.00000 -0.15441 -0.15327 0.20810 D34 -1.91485 -0.00012 0.00000 -0.12935 -0.12881 -2.04366 D35 2.31130 -0.00021 0.00000 -0.14762 -0.14823 2.16307 D36 0.37914 -0.00028 0.00000 -0.15498 -0.15653 0.22261 D37 -0.07091 -0.00026 0.00000 0.09843 0.09779 0.02687 D38 1.30309 -0.00038 0.00000 0.06592 0.06469 1.36778 D39 -2.29083 -0.00011 0.00000 0.08301 0.08384 -2.20699 D40 2.15985 -0.00006 0.00000 0.08033 0.07882 2.23867 D41 -2.74933 -0.00019 0.00000 0.04782 0.04573 -2.70361 D42 -0.06007 0.00008 0.00000 0.06492 0.06487 0.00481 D43 -1.42053 0.00014 0.00000 0.09457 0.09537 -1.32516 D44 -0.04653 0.00001 0.00000 0.06206 0.06228 0.01574 D45 2.64273 0.00028 0.00000 0.07915 0.08143 2.72416 D46 0.05699 0.00028 0.00000 0.08192 0.08019 0.13718 D47 -1.97932 0.00059 0.00000 0.02912 0.03291 -1.94641 D48 1.57893 0.00059 0.00000 0.01928 0.02027 1.59920 D49 -0.16661 0.00019 0.00000 0.06772 0.06874 -0.09787 D50 1.95329 -0.00004 0.00000 0.02583 0.02233 1.97562 D51 -1.61989 0.00021 0.00000 0.04074 0.03922 -1.58067 Item Value Threshold Converged? Maximum Force 0.002064 0.000450 NO RMS Force 0.000407 0.000300 NO Maximum Displacement 0.265020 0.001800 NO RMS Displacement 0.075805 0.001200 NO Predicted change in Energy=-7.364038D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633249 0.705192 0.214207 2 6 0 -1.387288 -0.450095 0.237665 3 1 0 -1.125854 1.646202 -0.027494 4 1 0 -1.035067 -1.343525 0.744535 5 1 0 -2.465561 -0.397534 0.109524 6 6 0 0.773488 0.683735 0.230221 7 6 0 1.482308 -0.500126 0.261325 8 1 0 1.302048 1.607689 -0.000342 9 1 0 2.565757 -0.488434 0.167932 10 1 0 1.093822 -1.376255 0.762791 11 6 0 -0.645096 -1.562520 -1.633818 12 6 0 0.738463 -1.543041 -1.637522 13 1 0 -1.217460 -0.885584 -2.251638 14 1 0 -1.166632 -2.467189 -1.342106 15 1 0 1.295545 -2.434658 -1.363571 16 1 0 1.269221 -0.832628 -2.268409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379788 0.000000 3 H 1.089301 2.129112 0.000000 4 H 2.154054 1.085907 3.089132 0.000000 5 H 2.141105 1.087132 2.447538 1.828784 0.000000 6 C 1.406992 2.440200 2.144821 2.764990 3.416891 7 C 2.435281 2.870129 3.390080 2.698516 3.952118 8 H 2.146138 3.394650 2.428359 3.837526 4.269410 9 H 3.414751 3.953846 4.268823 3.745609 5.032478 10 H 2.759736 2.699896 3.832330 2.129219 3.748848 11 C 2.925382 2.300171 3.620401 2.420042 2.776785 12 C 3.219480 3.038038 4.029782 2.976476 3.824935 13 H 2.992034 2.532809 3.371224 3.036451 2.714966 14 H 3.573599 2.571582 4.318548 2.373605 2.842168 15 H 4.008528 3.701357 4.929675 3.326626 4.523915 16 H 3.485351 3.672027 4.111287 3.827348 4.448873 6 7 8 9 10 6 C 0.000000 7 C 1.380188 0.000000 8 H 1.089140 2.131630 0.000000 9 H 2.142449 1.087530 2.453367 0.000000 10 H 2.151697 1.081661 3.087013 1.818976 0.000000 11 C 3.245410 3.040739 4.063230 3.835302 2.966862 12 C 2.906583 2.290545 3.595147 2.776845 2.432201 13 H 3.547712 3.708411 4.199127 4.508302 3.830087 14 H 4.020522 3.668407 4.949681 4.486247 3.275726 15 H 3.540775 2.533295 4.266029 2.783295 2.383764 16 H 2.964500 2.560375 3.331719 2.781229 3.084554 11 12 13 14 15 11 C 0.000000 12 C 1.383701 0.000000 13 H 1.080530 2.152911 0.000000 14 H 1.084215 2.137921 1.825187 0.000000 15 H 2.144702 1.086448 3.082773 2.462486 0.000000 16 H 2.144774 1.088306 2.487302 3.076233 1.840088 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.312565 -0.719303 -0.297831 2 6 0 -0.438597 -1.444938 0.485398 3 1 0 -1.855215 -1.233755 -1.089947 4 1 0 -0.102438 -1.073119 1.448695 5 1 0 -0.371522 -2.523619 0.367911 6 6 0 -1.336772 0.687457 -0.289684 7 6 0 -0.477352 1.424896 0.499302 8 1 0 -1.895558 1.194225 -1.075287 9 1 0 -0.448143 2.508123 0.407167 10 1 0 -0.134967 1.055837 1.456672 11 6 0 1.611088 -0.667787 -0.211466 12 6 0 1.569333 0.714884 -0.244715 13 1 0 1.515862 -1.253911 -1.114203 14 1 0 2.115133 -1.168265 0.607669 15 1 0 2.052172 1.292448 0.538648 16 1 0 1.433868 1.230779 -1.193351 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3444154 3.4190159 2.2419762 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6658608611 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\TS 631G OPT guess1_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999680 0.001041 0.001627 -0.025215 Ang= 2.90 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.543839263 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003107267 -0.000064920 0.000730511 2 6 -0.001086720 -0.000125123 0.001770336 3 1 -0.000121238 -0.000261269 -0.000239392 4 1 -0.000350703 0.001831024 -0.000347439 5 1 -0.000115074 -0.000189463 0.000131749 6 6 0.001995776 -0.001516420 0.000435996 7 6 0.003444531 0.002354548 0.000948381 8 1 0.000114685 -0.000309556 -0.000178020 9 1 0.000042677 0.000278085 -0.000727977 10 1 -0.001620832 -0.000771395 0.000492906 11 6 0.004284716 -0.002149562 0.000009893 12 6 -0.001781031 0.001435326 -0.004326828 13 1 0.000148370 0.001991090 -0.001874138 14 1 -0.001240077 -0.000958517 0.001278978 15 1 0.000054613 0.000396086 -0.000228623 16 1 -0.000662426 -0.001939935 0.002123668 ------------------------------------------------------------------- Cartesian Forces: Max 0.004326828 RMS 0.001546307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003168547 RMS 0.000699628 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03030 0.00227 0.00914 0.01117 0.01227 Eigenvalues --- 0.01365 0.01524 0.01571 0.01750 0.01960 Eigenvalues --- 0.02008 0.02127 0.02378 0.02702 0.03126 Eigenvalues --- 0.03919 0.04219 0.05093 0.05681 0.06243 Eigenvalues --- 0.06531 0.07018 0.07458 0.08900 0.10180 Eigenvalues --- 0.12646 0.12778 0.15799 0.22300 0.22773 Eigenvalues --- 0.26697 0.30140 0.31348 0.32705 0.33548 Eigenvalues --- 0.35241 0.35291 0.36321 0.36336 0.56171 Eigenvalues --- 0.57286 0.62817 Eigenvectors required to have negative eigenvalues: D41 R13 D45 D23 A21 1 0.25651 -0.24773 -0.24288 -0.23891 -0.22129 A20 D39 D40 D4 A10 1 0.22093 -0.21548 0.20232 0.19810 -0.19509 RFO step: Lambda0=2.616783166D-04 Lambda=-3.61409361D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02013720 RMS(Int)= 0.00036118 Iteration 2 RMS(Cart)= 0.00038548 RMS(Int)= 0.00015076 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00015076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60742 -0.00071 0.00000 0.00634 0.00627 2.61369 R2 2.05848 -0.00012 0.00000 -0.00036 -0.00036 2.05812 R3 2.65883 0.00317 0.00000 0.00008 0.00010 2.65893 R4 2.05207 -0.00117 0.00000 -0.00339 -0.00346 2.04861 R5 2.05438 0.00009 0.00000 0.00023 0.00023 2.05461 R6 4.78632 0.00135 0.00000 0.01319 0.01340 4.79971 R7 4.57322 0.00073 0.00000 0.00835 0.00818 4.58140 R8 4.48546 0.00002 0.00000 0.00973 0.00968 4.49514 R9 2.60818 -0.00062 0.00000 0.00543 0.00552 2.61370 R10 2.05818 -0.00017 0.00000 -0.00010 -0.00010 2.05808 R11 2.05513 0.00011 0.00000 -0.00027 -0.00027 2.05487 R12 2.04404 0.00104 0.00000 0.00545 0.00546 2.04951 R13 4.83841 0.00017 0.00000 -0.04220 -0.04222 4.79619 R14 4.59619 0.00114 0.00000 -0.01411 -0.01411 4.58209 R15 2.61482 -0.00157 0.00000 0.00448 0.00447 2.61928 R16 2.04191 0.00195 0.00000 0.00660 0.00655 2.04846 R17 2.04887 0.00159 0.00000 0.00240 0.00248 2.05135 R18 2.05309 -0.00035 0.00000 -0.00009 -0.00009 2.05300 R19 2.05660 -0.00227 0.00000 -0.00786 -0.00781 2.04879 A1 2.07139 -0.00025 0.00000 -0.00089 -0.00078 2.07061 A2 2.13344 0.00002 0.00000 -0.00172 -0.00203 2.13141 A3 2.05764 0.00012 0.00000 -0.00030 -0.00023 2.05741 A4 2.11713 -0.00016 0.00000 -0.00947 -0.00951 2.10763 A5 2.09387 0.00024 0.00000 0.00058 0.00063 2.09451 A6 1.66153 -0.00043 0.00000 -0.01789 -0.01777 1.64376 A7 2.00040 -0.00006 0.00000 -0.00168 -0.00208 1.99832 A8 1.87082 0.00008 0.00000 0.02959 0.02942 1.90024 A9 1.52976 0.00039 0.00000 0.01711 0.01714 1.54690 A10 1.23236 0.00065 0.00000 -0.02394 -0.02422 1.20815 A11 1.53196 0.00067 0.00000 -0.03608 -0.03640 1.49556 A12 2.12564 0.00079 0.00000 0.00461 0.00448 2.13012 A13 2.05993 -0.00020 0.00000 -0.00221 -0.00219 2.05775 A14 2.07510 -0.00066 0.00000 -0.00416 -0.00412 2.07098 A15 2.09495 0.00039 0.00000 -0.00138 -0.00135 2.09361 A16 2.11854 -0.00085 0.00000 -0.01274 -0.01276 2.10578 A17 1.61720 0.00041 0.00000 0.02503 0.02498 1.64218 A18 1.98923 0.00072 0.00000 0.00822 0.00815 1.99738 A19 1.57026 0.00006 0.00000 -0.02257 -0.02245 1.54781 A20 1.89967 -0.00099 0.00000 0.00985 0.00983 1.90951 A21 1.21375 0.00037 0.00000 -0.01383 -0.01404 1.19970 A22 1.73400 0.00138 0.00000 -0.00522 -0.00528 1.72872 A23 2.00410 -0.00091 0.00000 0.03132 0.03134 2.03544 A24 2.11683 -0.00079 0.00000 -0.01942 -0.01944 2.09739 A25 2.08684 0.00072 0.00000 0.00599 0.00589 2.09273 A26 2.00620 0.00016 0.00000 0.00456 0.00447 2.01067 A27 1.71572 -0.00020 0.00000 0.01053 0.01028 1.72600 A28 1.30001 0.00004 0.00000 0.00503 0.00519 1.30520 A29 2.04438 -0.00018 0.00000 -0.00112 -0.00119 2.04319 A30 2.09494 -0.00002 0.00000 -0.00232 -0.00241 2.09254 A31 2.09253 0.00038 0.00000 0.00237 0.00247 2.09500 A32 2.01730 -0.00025 0.00000 -0.00723 -0.00735 2.00995 A33 1.13876 0.00029 0.00000 -0.02629 -0.02664 1.11212 A34 1.10694 0.00081 0.00000 -0.00108 -0.00133 1.10561 D1 -2.82199 -0.00005 0.00000 0.01774 0.01776 -2.80424 D2 -0.09972 -0.00001 0.00000 -0.01202 -0.01200 -0.11172 D3 1.47599 0.00022 0.00000 -0.00248 -0.00237 1.47362 D4 0.54155 0.00050 0.00000 0.03316 0.03328 0.57483 D5 -3.01936 0.00054 0.00000 0.00340 0.00353 -3.01584 D6 -1.44366 0.00076 0.00000 0.01294 0.01316 -1.43050 D7 0.00782 -0.00002 0.00000 -0.00538 -0.00533 0.00249 D8 2.92044 -0.00048 0.00000 -0.01479 -0.01488 2.90556 D9 -2.91349 0.00056 0.00000 0.01000 0.01015 -2.90334 D10 -0.00087 0.00010 0.00000 0.00059 0.00060 -0.00027 D11 -1.74980 0.00050 0.00000 -0.01121 -0.01105 -1.76085 D12 -2.10117 0.00014 0.00000 -0.02350 -0.02332 -2.12449 D13 1.79021 0.00039 0.00000 0.01643 0.01643 1.80663 D14 1.43883 0.00003 0.00000 0.00414 0.00416 1.44299 D15 0.12478 -0.00008 0.00000 -0.01723 -0.01732 0.10745 D16 -0.22660 -0.00044 0.00000 -0.02952 -0.02958 -0.25618 D17 1.88875 0.00006 0.00000 0.03229 0.03200 1.92075 D18 -0.29373 0.00040 0.00000 0.04087 0.04093 -0.25280 D19 -2.30200 0.00033 0.00000 0.03418 0.03376 -2.26823 D20 1.97429 0.00004 0.00000 0.03370 0.03370 2.00798 D21 -0.31211 0.00056 0.00000 0.04276 0.04289 -0.26922 D22 3.02968 -0.00060 0.00000 -0.01229 -0.01250 3.01718 D23 -0.55737 0.00026 0.00000 -0.02570 -0.02570 -0.58307 D24 1.43266 -0.00093 0.00000 -0.00061 -0.00089 1.43178 D25 0.11899 -0.00019 0.00000 -0.00307 -0.00313 0.11585 D26 2.81512 0.00066 0.00000 -0.01647 -0.01634 2.79879 D27 -1.47803 -0.00053 0.00000 0.00862 0.00848 -1.46955 D28 1.75125 -0.00050 0.00000 0.01753 0.01723 1.76848 D29 -1.81087 0.00026 0.00000 0.00298 0.00282 -1.80806 D30 -0.08836 0.00014 0.00000 -0.01507 -0.01516 -0.10352 D31 -1.96518 0.00094 0.00000 0.03504 0.03477 -1.93041 D32 2.22246 0.00053 0.00000 0.03697 0.03699 2.25944 D33 0.20810 -0.00010 0.00000 0.03511 0.03527 0.24338 D34 -2.04366 -0.00026 0.00000 0.02586 0.02588 -2.01778 D35 2.16307 -0.00028 0.00000 0.03069 0.03063 2.19370 D36 0.22261 -0.00003 0.00000 0.03651 0.03650 0.25911 D37 0.02687 0.00039 0.00000 -0.02309 -0.02314 0.00374 D38 1.36778 0.00032 0.00000 -0.01142 -0.01148 1.35631 D39 -2.20699 0.00054 0.00000 -0.03199 -0.03193 -2.23892 D40 2.23867 -0.00014 0.00000 0.00159 0.00135 2.24002 D41 -2.70361 -0.00021 0.00000 0.01325 0.01301 -2.69060 D42 0.00481 0.00002 0.00000 -0.00732 -0.00745 -0.00264 D43 -1.32516 0.00014 0.00000 -0.02152 -0.02153 -1.34670 D44 0.01574 0.00007 0.00000 -0.00986 -0.00987 0.00587 D45 2.72416 0.00030 0.00000 -0.03043 -0.03033 2.69383 D46 0.13718 -0.00035 0.00000 -0.01839 -0.01852 0.11865 D47 -1.94641 -0.00080 0.00000 -0.02383 -0.02344 -1.96985 D48 1.59920 -0.00120 0.00000 -0.00238 -0.00225 1.59695 D49 -0.09787 -0.00001 0.00000 -0.01650 -0.01655 -0.11442 D50 1.97562 -0.00012 0.00000 -0.00001 -0.00032 1.97530 D51 -1.58067 0.00015 0.00000 -0.01866 -0.01881 -1.59947 Item Value Threshold Converged? Maximum Force 0.003169 0.000450 NO RMS Force 0.000700 0.000300 NO Maximum Displacement 0.069411 0.001800 NO RMS Displacement 0.020132 0.001200 NO Predicted change in Energy=-5.347121D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.640570 0.698555 0.221719 2 6 0 -1.389084 -0.464420 0.235790 3 1 0 -1.138367 1.636802 -0.019226 4 1 0 -1.033817 -1.346124 0.756946 5 1 0 -2.468313 -0.417952 0.112396 6 6 0 0.766372 0.682843 0.227949 7 6 0 1.487066 -0.497529 0.245618 8 1 0 1.287428 1.609460 -0.008690 9 1 0 2.568383 -0.475207 0.133062 10 1 0 1.108219 -1.368918 0.768506 11 6 0 -0.643244 -1.540874 -1.627818 12 6 0 0.742777 -1.549918 -1.621689 13 1 0 -1.180729 -0.849008 -2.266163 14 1 0 -1.191523 -2.436080 -1.351480 15 1 0 1.277123 -2.454636 -1.345593 16 1 0 1.292723 -0.865768 -2.258027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383106 0.000000 3 H 1.089111 2.131438 0.000000 4 H 2.149842 1.084076 3.084027 0.000000 5 H 2.144571 1.087253 2.451141 1.826124 0.000000 6 C 1.407044 2.441775 2.144566 2.763553 3.418814 7 C 2.440906 2.876358 3.393878 2.708582 3.958422 8 H 2.144764 3.394770 2.425972 3.835342 4.269736 9 H 3.418034 3.958815 4.268931 3.758133 5.037063 10 H 2.762550 2.708953 3.834322 2.142188 3.758510 11 C 2.904452 2.277733 3.595878 2.424372 2.760467 12 C 3.219850 3.028757 4.032589 2.975857 3.820928 13 H 2.979309 2.539899 3.351085 3.067229 2.738836 14 H 3.550273 2.538877 4.285568 2.378726 2.801065 15 H 4.009567 3.683802 4.932921 3.315104 4.505785 16 H 3.511961 3.684060 4.145514 3.838437 4.468203 6 7 8 9 10 6 C 0.000000 7 C 1.383109 0.000000 8 H 1.089089 2.131650 0.000000 9 H 2.144138 1.087388 2.450873 0.000000 10 H 2.149136 1.084553 3.083324 1.826085 0.000000 11 C 3.221150 3.022673 4.034064 3.814563 2.973140 12 C 2.899472 2.268992 3.588883 2.750816 2.424735 13 H 3.515447 3.680994 4.151150 4.466749 3.836509 14 H 4.006947 3.671994 4.930991 4.492858 3.304843 15 H 3.546925 2.531067 4.278352 2.787815 2.382589 16 H 2.975789 2.538033 3.344592 2.738093 3.073614 11 12 13 14 15 11 C 0.000000 12 C 1.386064 0.000000 13 H 1.083999 2.146275 0.000000 14 H 1.085526 2.144717 1.831818 0.000000 15 H 2.145325 1.086403 3.076772 2.468722 0.000000 16 H 2.144971 1.084172 2.473523 3.075579 1.832289 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.328750 -0.694304 -0.290045 2 6 0 -0.459175 -1.437238 0.487690 3 1 0 -1.882304 -1.198456 -1.080977 4 1 0 -0.131830 -1.073551 1.455056 5 1 0 -0.415725 -2.517657 0.373997 6 6 0 -1.318280 0.712700 -0.288179 7 6 0 -0.435124 1.439018 0.489951 8 1 0 -1.863928 1.227444 -1.077750 9 1 0 -0.376414 2.519249 0.380098 10 1 0 -0.118100 1.068590 1.458730 11 6 0 1.574987 -0.701850 -0.226072 12 6 0 1.580436 0.684201 -0.228445 13 1 0 1.467570 -1.247832 -1.156350 14 1 0 2.070863 -1.243635 0.573268 15 1 0 2.085709 1.225034 0.566834 16 1 0 1.479595 1.225655 -1.162301 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3391658 3.4548790 2.2527721 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9251131854 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\TS 631G OPT guess1_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 -0.000896 -0.000855 0.011205 Ang= -1.29 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.543892147 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000305375 -0.000173763 0.000093860 2 6 0.000253604 0.000024571 0.000011020 3 1 -0.000021876 -0.000011904 -0.000007100 4 1 0.000051291 0.000147096 0.000063791 5 1 -0.000024389 -0.000034194 -0.000050403 6 6 0.000058583 -0.000035516 -0.000095524 7 6 0.000034562 -0.000248255 0.000445052 8 1 -0.000011034 -0.000006520 -0.000057154 9 1 -0.000026285 -0.000062981 -0.000060102 10 1 0.000032962 0.000233665 -0.000242117 11 6 0.000443639 0.000333285 -0.000074670 12 6 -0.000229760 -0.000022301 -0.000170315 13 1 0.000054130 0.000050934 -0.000121091 14 1 -0.000388424 -0.000341479 0.000187469 15 1 0.000041040 0.000119154 0.000068148 16 1 0.000037335 0.000028208 0.000009137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445052 RMS 0.000169110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000467050 RMS 0.000079191 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.02818 0.00194 0.00803 0.01090 0.01261 Eigenvalues --- 0.01331 0.01487 0.01572 0.01761 0.01955 Eigenvalues --- 0.01999 0.02128 0.02307 0.02696 0.03030 Eigenvalues --- 0.03900 0.04159 0.05070 0.05960 0.06226 Eigenvalues --- 0.06603 0.06997 0.07402 0.08856 0.10213 Eigenvalues --- 0.12618 0.12735 0.15742 0.22107 0.22781 Eigenvalues --- 0.26715 0.30285 0.31356 0.32725 0.33545 Eigenvalues --- 0.35240 0.35293 0.36321 0.36337 0.56168 Eigenvalues --- 0.57297 0.62801 Eigenvectors required to have negative eigenvalues: R13 D41 D23 D45 A21 1 -0.25264 0.24875 -0.23778 -0.23449 -0.22895 A20 D39 D40 A23 A10 1 0.22773 -0.21528 0.20403 0.19672 -0.19660 RFO step: Lambda0=8.312907381D-08 Lambda=-1.00655260D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00413004 RMS(Int)= 0.00001895 Iteration 2 RMS(Cart)= 0.00001769 RMS(Int)= 0.00000702 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61369 -0.00030 0.00000 0.00005 0.00005 2.61374 R2 2.05812 0.00000 0.00000 -0.00004 -0.00004 2.05809 R3 2.65893 0.00009 0.00000 0.00077 0.00077 2.65969 R4 2.04861 -0.00011 0.00000 -0.00030 -0.00030 2.04830 R5 2.05461 0.00003 0.00000 0.00006 0.00006 2.05467 R6 4.79971 0.00004 0.00000 0.00242 0.00242 4.80213 R7 4.58140 0.00003 0.00000 0.00116 0.00114 4.58254 R8 4.49514 0.00001 0.00000 0.00268 0.00269 4.49783 R9 2.61370 0.00001 0.00000 0.00041 0.00041 2.61411 R10 2.05808 0.00000 0.00000 0.00000 0.00000 2.05808 R11 2.05487 -0.00002 0.00000 -0.00010 -0.00010 2.05476 R12 2.04951 -0.00033 0.00000 -0.00201 -0.00202 2.04749 R13 4.79619 0.00004 0.00000 -0.00039 -0.00039 4.79580 R14 4.58209 -0.00003 0.00000 -0.00358 -0.00358 4.57851 R15 2.61928 -0.00016 0.00000 -0.00027 -0.00027 2.61901 R16 2.04846 0.00002 0.00000 0.00002 0.00003 2.04849 R17 2.05135 0.00047 0.00000 0.00202 0.00203 2.05337 R18 2.05300 -0.00006 0.00000 -0.00024 -0.00024 2.05276 R19 2.04879 -0.00004 0.00000 0.00036 0.00036 2.04915 A1 2.07061 -0.00001 0.00000 0.00080 0.00081 2.07142 A2 2.13141 -0.00004 0.00000 -0.00203 -0.00204 2.12938 A3 2.05741 0.00005 0.00000 0.00061 0.00061 2.05802 A4 2.10763 0.00002 0.00000 -0.00318 -0.00317 2.10446 A5 2.09451 -0.00002 0.00000 0.00107 0.00106 2.09557 A6 1.64376 -0.00005 0.00000 -0.00275 -0.00274 1.64103 A7 1.99832 -0.00001 0.00000 0.00096 0.00095 1.99927 A8 1.90024 0.00007 0.00000 0.00595 0.00593 1.90618 A9 1.54690 -0.00001 0.00000 0.00000 0.00000 1.54690 A10 1.20815 -0.00004 0.00000 -0.00507 -0.00508 1.20306 A11 1.49556 -0.00001 0.00000 -0.00890 -0.00893 1.48663 A12 2.13012 -0.00002 0.00000 -0.00020 -0.00021 2.12992 A13 2.05775 0.00001 0.00000 0.00016 0.00016 2.05791 A14 2.07098 0.00001 0.00000 0.00009 0.00009 2.07107 A15 2.09361 0.00006 0.00000 0.00086 0.00086 2.09446 A16 2.10578 0.00000 0.00000 0.00119 0.00119 2.10697 A17 1.64218 -0.00009 0.00000 0.00108 0.00109 1.64326 A18 1.99738 -0.00002 0.00000 0.00016 0.00015 1.99753 A19 1.54781 -0.00004 0.00000 -0.00279 -0.00279 1.54502 A20 1.90951 0.00006 0.00000 -0.00347 -0.00347 1.90603 A21 1.19970 0.00000 0.00000 0.00339 0.00339 1.20309 A22 1.72872 0.00002 0.00000 -0.00423 -0.00424 1.72449 A23 2.03544 0.00003 0.00000 0.00727 0.00727 2.04271 A24 2.09739 -0.00003 0.00000 -0.00281 -0.00280 2.09459 A25 2.09273 0.00009 0.00000 0.00233 0.00232 2.09505 A26 2.01067 -0.00005 0.00000 -0.00050 -0.00050 2.01016 A27 1.72600 -0.00002 0.00000 0.00219 0.00218 1.72818 A28 1.30520 -0.00004 0.00000 -0.00377 -0.00377 1.30143 A29 2.04319 -0.00001 0.00000 -0.00281 -0.00280 2.04039 A30 2.09254 0.00002 0.00000 0.00171 0.00171 2.09425 A31 2.09500 0.00004 0.00000 -0.00085 -0.00085 2.09415 A32 2.00995 -0.00004 0.00000 0.00121 0.00121 2.01116 A33 1.11212 -0.00005 0.00000 -0.00562 -0.00564 1.10647 A34 1.10561 -0.00005 0.00000 0.00190 0.00189 1.10751 D1 -2.80424 0.00001 0.00000 0.00108 0.00107 -2.80317 D2 -0.11172 0.00000 0.00000 -0.00164 -0.00163 -0.11335 D3 1.47362 -0.00005 0.00000 -0.00314 -0.00313 1.47049 D4 0.57483 0.00002 0.00000 0.00399 0.00399 0.57882 D5 -3.01584 0.00000 0.00000 0.00128 0.00129 -3.01455 D6 -1.43050 -0.00005 0.00000 -0.00022 -0.00021 -1.43071 D7 0.00249 -0.00002 0.00000 -0.00294 -0.00294 -0.00045 D8 2.90556 -0.00001 0.00000 -0.00269 -0.00269 2.90286 D9 -2.90334 -0.00001 0.00000 -0.00007 -0.00007 -2.90341 D10 -0.00027 -0.00001 0.00000 0.00018 0.00018 -0.00009 D11 -1.76085 -0.00001 0.00000 -0.00401 -0.00400 -1.76485 D12 -2.12449 -0.00013 0.00000 -0.00813 -0.00811 -2.13260 D13 1.80663 0.00001 0.00000 -0.00154 -0.00154 1.80509 D14 1.44299 -0.00011 0.00000 -0.00566 -0.00565 1.43734 D15 0.10745 -0.00001 0.00000 -0.00493 -0.00493 0.10253 D16 -0.25618 -0.00013 0.00000 -0.00904 -0.00904 -0.26522 D17 1.92075 0.00005 0.00000 0.00865 0.00865 1.92941 D18 -0.25280 0.00003 0.00000 0.01151 0.01151 -0.24128 D19 -2.26823 0.00003 0.00000 0.00968 0.00968 -2.25855 D20 2.00798 0.00004 0.00000 0.00967 0.00966 2.01765 D21 -0.26922 0.00004 0.00000 0.01202 0.01203 -0.25719 D22 3.01718 -0.00003 0.00000 -0.00191 -0.00191 3.01527 D23 -0.58307 0.00006 0.00000 0.00367 0.00367 -0.57940 D24 1.43178 0.00007 0.00000 0.00063 0.00062 1.43239 D25 0.11585 -0.00003 0.00000 -0.00217 -0.00217 0.11369 D26 2.79879 0.00006 0.00000 0.00341 0.00341 2.80220 D27 -1.46955 0.00007 0.00000 0.00037 0.00036 -1.46919 D28 1.76848 -0.00007 0.00000 -0.00247 -0.00247 1.76601 D29 -1.80806 0.00003 0.00000 0.00298 0.00298 -1.80508 D30 -0.10352 0.00000 0.00000 -0.00198 -0.00198 -0.10550 D31 -1.93041 0.00002 0.00000 0.00390 0.00390 -1.92651 D32 2.25944 -0.00003 0.00000 0.00322 0.00322 2.26266 D33 0.24338 0.00000 0.00000 0.00460 0.00459 0.24797 D34 -2.01778 -0.00004 0.00000 0.00608 0.00609 -2.01169 D35 2.19370 -0.00007 0.00000 0.00491 0.00492 2.19862 D36 0.25911 -0.00001 0.00000 0.00494 0.00494 0.26405 D37 0.00374 0.00000 0.00000 -0.00468 -0.00467 -0.00093 D38 1.35631 -0.00005 0.00000 -0.00776 -0.00776 1.34855 D39 -2.23892 0.00000 0.00000 -0.00227 -0.00226 -2.24119 D40 2.24002 0.00004 0.00000 -0.00050 -0.00050 2.23952 D41 -2.69060 -0.00001 0.00000 -0.00358 -0.00359 -2.69419 D42 -0.00264 0.00004 0.00000 0.00190 0.00191 -0.00073 D43 -1.34670 0.00005 0.00000 -0.00313 -0.00313 -1.34982 D44 0.00587 -0.00001 0.00000 -0.00622 -0.00621 -0.00034 D45 2.69383 0.00004 0.00000 -0.00073 -0.00072 2.69311 D46 0.11865 -0.00002 0.00000 -0.00517 -0.00518 0.11347 D47 -1.96985 -0.00005 0.00000 -0.00333 -0.00332 -1.97318 D48 1.59695 -0.00009 0.00000 -0.00155 -0.00155 1.59540 D49 -0.11442 0.00002 0.00000 -0.00208 -0.00208 -0.11649 D50 1.97530 0.00003 0.00000 -0.00232 -0.00233 1.97297 D51 -1.59947 0.00009 0.00000 0.00308 0.00308 -1.59640 Item Value Threshold Converged? Maximum Force 0.000467 0.000450 NO RMS Force 0.000079 0.000300 YES Maximum Displacement 0.015790 0.001800 NO RMS Displacement 0.004137 0.001200 NO Predicted change in Energy=-5.000055D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.641688 0.697694 0.222221 2 6 0 -1.386469 -0.467718 0.235212 3 1 0 -1.141331 1.634693 -0.019676 4 1 0 -1.026953 -1.346020 0.758858 5 1 0 -2.465882 -0.425794 0.111534 6 6 0 0.765680 0.683622 0.227469 7 6 0 1.487626 -0.496219 0.246453 8 1 0 1.285643 1.610451 -0.010726 9 1 0 2.568628 -0.474113 0.131385 10 1 0 1.109808 -1.367983 0.767243 11 6 0 -0.644375 -1.536685 -1.628146 12 6 0 0.741438 -1.552199 -1.620335 13 1 0 -1.175215 -0.842283 -2.269317 14 1 0 -1.199878 -2.429239 -1.353448 15 1 0 1.272765 -2.456976 -1.339158 16 1 0 1.294649 -0.870005 -2.256268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383131 0.000000 3 H 1.089093 2.131945 0.000000 4 H 2.147831 1.083915 3.082830 0.000000 5 H 2.145265 1.087284 2.453009 1.826571 0.000000 6 C 1.407449 2.440776 2.145299 2.759593 3.418661 7 C 2.441310 2.874258 3.394558 2.703299 3.956436 8 H 2.145226 3.394032 2.427112 3.831590 4.270267 9 H 3.418700 3.956465 4.270091 3.752618 5.034781 10 H 2.762574 2.706462 3.834440 2.136891 3.755428 11 C 2.901089 2.272774 3.590512 2.424976 2.752900 12 C 3.220260 3.024425 4.032767 2.971578 3.815110 13 H 2.977237 2.541180 3.346258 3.073365 2.740025 14 H 3.545705 2.531052 4.277606 2.380148 2.786168 15 H 4.006867 3.675231 4.930583 3.305238 4.495297 16 H 3.514255 3.682079 4.148477 3.835024 4.466028 6 7 8 9 10 6 C 0.000000 7 C 1.383325 0.000000 8 H 1.089087 2.131899 0.000000 9 H 2.144808 1.087334 2.451867 0.000000 10 H 2.149154 1.083486 3.083378 1.825233 0.000000 11 C 3.218901 3.023593 4.030568 3.814235 2.973804 12 C 2.900666 2.270856 3.590175 2.751257 2.422842 13 H 3.511324 3.679617 4.144027 4.462654 3.836455 14 H 4.006572 3.676809 4.929484 4.497653 3.310325 15 H 3.546098 2.530790 4.278886 2.788100 2.376844 16 H 2.976998 2.537828 3.345924 2.735076 3.069816 11 12 13 14 15 11 C 0.000000 12 C 1.385921 0.000000 13 H 1.084013 2.144462 0.000000 14 H 1.086599 2.146890 1.832445 0.000000 15 H 2.146131 1.086274 3.076531 2.472840 0.000000 16 H 2.144483 1.084362 2.470054 3.077167 1.833043 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.325171 -0.701397 -0.289056 2 6 0 -0.449840 -1.436287 0.489908 3 1 0 -1.874771 -1.210261 -1.079701 4 1 0 -0.128481 -1.066422 1.456759 5 1 0 -0.397897 -2.516704 0.379512 6 6 0 -1.321621 0.706047 -0.289701 7 6 0 -0.443112 1.437963 0.488829 8 1 0 -1.868604 1.216843 -1.080908 9 1 0 -0.387433 2.518065 0.376694 10 1 0 -0.122913 1.070461 1.456484 11 6 0 1.575282 -0.695929 -0.228600 12 6 0 1.578304 0.689987 -0.226152 13 1 0 1.470362 -1.236239 -1.162485 14 1 0 2.072557 -1.242343 0.568173 15 1 0 2.077759 1.230488 0.572844 16 1 0 1.476372 1.233804 -1.158736 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3412779 3.4575041 2.2550425 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9773784889 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\TS 631G OPT guess1_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000342 -0.000003 -0.002267 Ang= 0.26 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.543895005 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000170239 -0.000061543 -0.000108724 2 6 0.000152964 0.000099145 -0.000066422 3 1 0.000011836 0.000003315 -0.000005747 4 1 -0.000101395 -0.000122295 0.000017546 5 1 0.000002212 0.000008972 0.000078268 6 6 -0.000146078 -0.000179863 0.000055698 7 6 0.000133887 0.000432298 -0.000194389 8 1 -0.000000889 -0.000006293 0.000007454 9 1 -0.000000162 0.000029033 0.000018530 10 1 -0.000209220 -0.000229322 0.000232687 11 6 -0.000146038 -0.000201544 0.000201735 12 6 0.000028287 0.000174965 -0.000063460 13 1 -0.000119561 0.000066572 -0.000049096 14 1 0.000153964 0.000153648 -0.000095122 15 1 0.000044785 0.000019350 -0.000072345 16 1 0.000025168 -0.000186437 0.000043387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432298 RMS 0.000131166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000314724 RMS 0.000058636 Search for a saddle point. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.02874 0.00025 0.00720 0.01108 0.01255 Eigenvalues --- 0.01406 0.01498 0.01655 0.01766 0.01961 Eigenvalues --- 0.02011 0.02131 0.02277 0.02725 0.03027 Eigenvalues --- 0.03916 0.04152 0.05087 0.06059 0.06244 Eigenvalues --- 0.06653 0.07017 0.07411 0.08852 0.10252 Eigenvalues --- 0.12618 0.12731 0.15738 0.22069 0.22911 Eigenvalues --- 0.26783 0.30376 0.31385 0.32779 0.33546 Eigenvalues --- 0.35240 0.35295 0.36321 0.36337 0.56191 Eigenvalues --- 0.57307 0.62807 Eigenvectors required to have negative eigenvalues: R13 D41 D45 D23 A21 1 0.26126 -0.23932 0.23510 0.23486 0.22863 A20 D39 A23 A10 D40 1 -0.22626 0.21834 -0.20264 0.19991 -0.19868 RFO step: Lambda0=1.082578538D-07 Lambda=-6.62415966D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01286218 RMS(Int)= 0.00014324 Iteration 2 RMS(Cart)= 0.00016093 RMS(Int)= 0.00005120 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61374 -0.00005 0.00000 -0.00066 -0.00065 2.61309 R2 2.05809 0.00000 0.00000 -0.00002 -0.00002 2.05806 R3 2.65969 -0.00020 0.00000 -0.00235 -0.00234 2.65736 R4 2.04830 0.00006 0.00000 0.00220 0.00219 2.05049 R5 2.05467 -0.00001 0.00000 0.00016 0.00016 2.05483 R6 4.80213 -0.00002 0.00000 0.01089 0.01089 4.81303 R7 4.58254 -0.00002 0.00000 0.00999 0.00993 4.59247 R8 4.49783 -0.00002 0.00000 0.01810 0.01814 4.51596 R9 2.61411 -0.00020 0.00000 -0.00270 -0.00269 2.61142 R10 2.05808 -0.00001 0.00000 0.00008 0.00008 2.05815 R11 2.05476 0.00000 0.00000 -0.00018 -0.00018 2.05459 R12 2.04749 0.00031 0.00000 0.00298 0.00295 2.05045 R13 4.79580 -0.00003 0.00000 -0.00834 -0.00830 4.78750 R14 4.57851 0.00010 0.00000 -0.00162 -0.00167 4.57684 R15 2.61901 0.00008 0.00000 0.00060 0.00058 2.61959 R16 2.04849 0.00010 0.00000 0.00170 0.00170 2.05019 R17 2.05337 -0.00019 0.00000 -0.00349 -0.00346 2.04992 R18 2.05276 -0.00001 0.00000 0.00015 0.00015 2.05291 R19 2.04915 -0.00009 0.00000 -0.00230 -0.00229 2.04686 A1 2.07142 0.00000 0.00000 -0.00037 -0.00035 2.07106 A2 2.12938 0.00003 0.00000 0.00032 0.00026 2.12964 A3 2.05802 -0.00002 0.00000 0.00048 0.00050 2.05852 A4 2.10446 0.00004 0.00000 0.00520 0.00525 2.10971 A5 2.09557 -0.00001 0.00000 -0.00146 -0.00143 2.09414 A6 1.64103 -0.00002 0.00000 -0.01489 -0.01494 1.62609 A7 1.99927 -0.00004 0.00000 -0.00448 -0.00453 1.99474 A8 1.90618 0.00003 0.00000 0.00808 0.00806 1.91424 A9 1.54690 -0.00001 0.00000 0.00890 0.00894 1.55584 A10 1.20306 -0.00003 0.00000 -0.00681 -0.00688 1.19618 A11 1.48663 -0.00003 0.00000 -0.01422 -0.01428 1.47235 A12 2.12992 0.00002 0.00000 -0.00038 -0.00044 2.12948 A13 2.05791 0.00000 0.00000 0.00052 0.00053 2.05844 A14 2.07107 -0.00001 0.00000 0.00075 0.00078 2.07185 A15 2.09446 0.00001 0.00000 0.00119 0.00122 2.09568 A16 2.10697 -0.00006 0.00000 -0.00103 -0.00101 2.10595 A17 1.64326 0.00005 0.00000 0.01095 0.01093 1.65419 A18 1.99753 0.00004 0.00000 0.00245 0.00239 1.99992 A19 1.54502 0.00001 0.00000 -0.00629 -0.00624 1.53879 A20 1.90603 -0.00005 0.00000 -0.01117 -0.01121 1.89482 A21 1.20309 -0.00004 0.00000 0.00855 0.00844 1.21154 A22 1.72449 -0.00002 0.00000 -0.00984 -0.00999 1.71450 A23 2.04271 0.00001 0.00000 0.00963 0.00967 2.05238 A24 2.09459 0.00001 0.00000 0.00165 0.00170 2.09629 A25 2.09505 -0.00002 0.00000 -0.00233 -0.00233 2.09273 A26 2.01016 0.00001 0.00000 -0.00133 -0.00138 2.00879 A27 1.72818 -0.00008 0.00000 0.00727 0.00717 1.73535 A28 1.30143 0.00004 0.00000 -0.00222 -0.00220 1.29923 A29 2.04039 0.00005 0.00000 -0.01434 -0.01434 2.02605 A30 2.09425 0.00002 0.00000 -0.00103 -0.00104 2.09321 A31 2.09415 0.00005 0.00000 0.00794 0.00800 2.10214 A32 2.01116 -0.00008 0.00000 -0.00408 -0.00413 2.00703 A33 1.10647 -0.00003 0.00000 -0.00711 -0.00721 1.09926 A34 1.10751 0.00003 0.00000 0.01160 0.01147 1.11898 D1 -2.80317 0.00001 0.00000 -0.00261 -0.00265 -2.80581 D2 -0.11335 -0.00002 0.00000 -0.00562 -0.00561 -0.11897 D3 1.47049 -0.00004 0.00000 -0.00405 -0.00402 1.46647 D4 0.57882 -0.00003 0.00000 -0.00474 -0.00471 0.57411 D5 -3.01455 -0.00006 0.00000 -0.00774 -0.00767 -3.02222 D6 -1.43071 -0.00007 0.00000 -0.00618 -0.00608 -1.43679 D7 -0.00045 0.00001 0.00000 -0.00066 -0.00070 -0.00115 D8 2.90286 0.00003 0.00000 0.00373 0.00364 2.90651 D9 -2.90341 -0.00003 0.00000 -0.00266 -0.00263 -2.90604 D10 -0.00009 -0.00001 0.00000 0.00173 0.00171 0.00161 D11 -1.76485 0.00000 0.00000 0.00264 0.00269 -1.76216 D12 -2.13260 0.00005 0.00000 -0.00144 -0.00134 -2.13394 D13 1.80509 0.00001 0.00000 0.00492 0.00492 1.81001 D14 1.43734 0.00006 0.00000 0.00085 0.00088 1.43823 D15 0.10253 0.00002 0.00000 -0.00778 -0.00778 0.09475 D16 -0.26522 0.00007 0.00000 -0.01186 -0.01182 -0.27704 D17 1.92941 0.00000 0.00000 0.01941 0.01940 1.94880 D18 -0.24128 -0.00004 0.00000 0.01805 0.01806 -0.22322 D19 -2.25855 0.00000 0.00000 0.01836 0.01830 -2.24025 D20 2.01765 -0.00005 0.00000 0.01933 0.01929 2.03694 D21 -0.25719 -0.00004 0.00000 0.01896 0.01898 -0.23821 D22 3.01527 0.00004 0.00000 0.00089 0.00083 3.01610 D23 -0.57940 0.00004 0.00000 0.00814 0.00809 -0.57131 D24 1.43239 0.00000 0.00000 0.00174 0.00162 1.43401 D25 0.11369 0.00001 0.00000 -0.00349 -0.00351 0.11018 D26 2.80220 0.00002 0.00000 0.00376 0.00375 2.80596 D27 -1.46919 -0.00002 0.00000 -0.00264 -0.00272 -1.47191 D28 1.76601 0.00000 0.00000 -0.00525 -0.00529 1.76073 D29 -1.80508 0.00000 0.00000 0.00138 0.00137 -1.80371 D30 -0.10550 0.00000 0.00000 -0.01061 -0.01059 -0.11610 D31 -1.92651 0.00005 0.00000 0.02456 0.02463 -1.90188 D32 2.26266 0.00004 0.00000 0.02367 0.02374 2.28640 D33 0.24797 0.00000 0.00000 0.02493 0.02493 0.27290 D34 -2.01169 -0.00002 0.00000 0.01912 0.01915 -1.99255 D35 2.19862 -0.00006 0.00000 0.02191 0.02193 2.22054 D36 0.26405 0.00001 0.00000 0.02601 0.02596 0.29001 D37 -0.00093 -0.00001 0.00000 -0.02053 -0.02049 -0.02142 D38 1.34855 0.00000 0.00000 -0.01908 -0.01910 1.32945 D39 -2.24119 -0.00004 0.00000 -0.01295 -0.01289 -2.25407 D40 2.23952 -0.00001 0.00000 -0.01512 -0.01513 2.22439 D41 -2.69419 0.00000 0.00000 -0.01367 -0.01374 -2.70792 D42 -0.00073 -0.00004 0.00000 -0.00754 -0.00753 -0.00826 D43 -1.34982 -0.00001 0.00000 -0.02057 -0.02052 -1.37034 D44 -0.00034 -0.00001 0.00000 -0.01912 -0.01913 -0.01947 D45 2.69311 -0.00004 0.00000 -0.01300 -0.01292 2.68019 D46 0.11347 0.00002 0.00000 -0.00824 -0.00827 0.10521 D47 -1.97318 0.00004 0.00000 -0.00444 -0.00433 -1.97750 D48 1.59540 0.00005 0.00000 0.00106 0.00110 1.59649 D49 -0.11649 -0.00002 0.00000 -0.01134 -0.01130 -0.12779 D50 1.97297 -0.00004 0.00000 -0.00707 -0.00721 1.96576 D51 -1.59640 -0.00006 0.00000 -0.00065 -0.00072 -1.59712 Item Value Threshold Converged? Maximum Force 0.000315 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.044576 0.001800 NO RMS Displacement 0.012882 0.001200 NO Predicted change in Energy=-3.126349D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.642851 0.693482 0.221272 2 6 0 -1.381048 -0.475620 0.240225 3 1 0 -1.148849 1.626920 -0.021127 4 1 0 -1.017857 -1.355137 0.761693 5 1 0 -2.461719 -0.437884 0.125800 6 6 0 0.763348 0.687468 0.223460 7 6 0 1.490801 -0.487249 0.246028 8 1 0 1.278005 1.617012 -0.015868 9 1 0 2.571451 -0.461214 0.129370 10 1 0 1.113808 -1.361653 0.766244 11 6 0 -0.646738 -1.525200 -1.634006 12 6 0 0.738912 -1.561930 -1.618129 13 1 0 -1.165150 -0.819187 -2.274188 14 1 0 -1.214280 -2.411945 -1.372658 15 1 0 1.253709 -2.473043 -1.326545 16 1 0 1.312902 -0.893594 -2.248271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382786 0.000000 3 H 1.089081 2.131407 0.000000 4 H 2.151633 1.085074 3.085875 0.000000 5 H 2.144152 1.087367 2.451250 1.824952 0.000000 6 C 1.406213 2.439568 2.144502 2.763082 3.417164 7 C 2.438689 2.871878 3.392467 2.704164 3.954656 8 H 2.144487 3.393413 2.426880 3.835264 4.269449 9 H 3.416651 3.954080 4.268909 3.752607 5.033225 10 H 2.757975 2.699270 3.830293 2.131680 3.748055 11 C 2.892166 2.270148 3.576221 2.430231 2.751969 12 C 3.221730 3.021222 4.035198 2.965224 3.814290 13 H 2.964504 2.546944 3.325656 3.086342 2.754346 14 H 3.537064 2.525581 4.259501 2.389745 2.774599 15 H 4.002444 3.658745 4.928093 3.281839 4.478346 16 H 3.527382 3.691163 4.168139 3.834754 4.482371 6 7 8 9 10 6 C 0.000000 7 C 1.381903 0.000000 8 H 1.089128 2.131146 0.000000 9 H 2.144192 1.087241 2.452167 0.000000 10 H 2.148566 1.085049 3.084008 1.827873 0.000000 11 C 3.214720 3.030007 4.024488 3.820772 2.981186 12 C 2.907205 2.279333 3.600491 2.761074 2.421961 13 H 3.496764 3.676376 4.123600 4.457288 3.838248 14 H 4.008113 3.693516 4.927967 4.515883 3.331368 15 H 3.554125 2.544127 4.294999 2.811332 2.373716 16 H 2.985168 2.533435 3.359760 2.724716 3.057126 11 12 13 14 15 11 C 0.000000 12 C 1.386227 0.000000 13 H 1.084914 2.146516 0.000000 14 H 1.084769 2.144234 1.830859 0.000000 15 H 2.145842 1.086353 3.079633 2.469176 0.000000 16 H 2.148589 1.083151 2.479304 3.075505 1.829683 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.315864 -0.712272 -0.288170 2 6 0 -0.436680 -1.434684 0.497484 3 1 0 -1.857947 -1.230763 -1.077734 4 1 0 -0.116504 -1.059728 1.464067 5 1 0 -0.379318 -2.515757 0.395723 6 6 0 -1.327101 0.693880 -0.294891 7 6 0 -0.460996 1.437062 0.484339 8 1 0 -1.878667 1.196004 -1.088520 9 1 0 -0.415386 2.517271 0.369624 10 1 0 -0.136312 1.071831 1.453111 11 6 0 1.575777 -0.686217 -0.239664 12 6 0 1.579020 0.699800 -0.215757 13 1 0 1.466058 -1.214039 -1.181154 14 1 0 2.081112 -1.241799 0.543080 15 1 0 2.071951 1.226785 0.596320 16 1 0 1.480073 1.264787 -1.134569 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3419448 3.4559417 2.2564416 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9971396933 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\TS 631G OPT guess1_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000117 0.000359 -0.003835 Ang= 0.44 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.543866838 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000847268 0.000011990 0.000388524 2 6 -0.000493628 -0.000396433 0.000101514 3 1 -0.000049756 -0.000026021 0.000049270 4 1 0.000096742 0.000670123 -0.000377213 5 1 -0.000010812 0.000084397 -0.000199284 6 6 0.000747826 0.000419014 0.000021022 7 6 0.000084454 -0.001089285 0.000551936 8 1 0.000013631 -0.000043960 -0.000083501 9 1 0.000009889 -0.000097163 0.000035061 10 1 0.000453524 0.000683405 -0.000231435 11 6 0.001066167 0.000627123 -0.000663299 12 6 -0.000595720 -0.000440802 0.000145247 13 1 0.000308255 -0.000164607 0.000322109 14 1 -0.000558588 -0.000792904 0.000429335 15 1 -0.000087134 -0.000069771 0.000067590 16 1 -0.000137582 0.000624895 -0.000556878 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089285 RMS 0.000445832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001020959 RMS 0.000224142 Search for a saddle point. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.02857 -0.00020 0.00542 0.01132 0.01260 Eigenvalues --- 0.01414 0.01510 0.01690 0.01788 0.01967 Eigenvalues --- 0.02002 0.02152 0.02311 0.02990 0.03037 Eigenvalues --- 0.03902 0.04149 0.05231 0.06085 0.06245 Eigenvalues --- 0.06809 0.07029 0.07414 0.08862 0.10331 Eigenvalues --- 0.12626 0.12745 0.15747 0.22004 0.23136 Eigenvalues --- 0.26933 0.30543 0.31402 0.32814 0.33545 Eigenvalues --- 0.35240 0.35297 0.36321 0.36337 0.56235 Eigenvalues --- 0.57338 0.62855 Eigenvectors required to have negative eigenvalues: R13 D23 A20 A21 D41 1 0.26391 0.25798 -0.25518 0.25276 -0.23891 D45 D39 D40 D26 A29 1 0.22567 0.20828 -0.19674 0.19602 -0.18953 RFO step: Lambda0=4.827249317D-06 Lambda=-2.20456765D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.859 Iteration 1 RMS(Cart)= 0.06817546 RMS(Int)= 0.00424046 Iteration 2 RMS(Cart)= 0.00444400 RMS(Int)= 0.00166217 Iteration 3 RMS(Cart)= 0.00000949 RMS(Int)= 0.00166215 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00166215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61309 0.00002 0.00000 -0.00521 -0.00573 2.60735 R2 2.05806 -0.00001 0.00000 0.00026 0.00026 2.05833 R3 2.65736 0.00102 0.00000 -0.00728 -0.00729 2.65007 R4 2.05049 -0.00042 0.00000 -0.00198 -0.00249 2.04800 R5 2.05483 0.00004 0.00000 -0.00009 -0.00009 2.05474 R6 4.81303 -0.00006 0.00000 -0.01081 -0.00983 4.80320 R7 4.59247 -0.00003 0.00000 -0.01911 -0.02173 4.57074 R8 4.51596 0.00005 0.00000 -0.10175 -0.10115 4.41481 R9 2.61142 0.00048 0.00000 -0.00267 -0.00213 2.60929 R10 2.05815 -0.00001 0.00000 -0.00016 -0.00016 2.05800 R11 2.05459 0.00000 0.00000 0.00066 0.00066 2.05525 R12 2.05045 -0.00079 0.00000 0.01350 0.01385 2.06429 R13 4.78750 0.00040 0.00000 -0.00906 -0.00824 4.77926 R14 4.57684 0.00002 0.00000 0.03198 0.03143 4.60827 R15 2.61959 -0.00053 0.00000 0.00282 0.00287 2.62246 R16 2.05019 -0.00025 0.00000 0.00036 0.00026 2.05045 R17 2.04992 0.00092 0.00000 -0.01081 -0.00908 2.04083 R18 2.05291 0.00004 0.00000 0.00005 0.00005 2.05296 R19 2.04686 0.00044 0.00000 -0.00799 -0.00796 2.03890 A1 2.07106 -0.00006 0.00000 -0.00273 -0.00155 2.06952 A2 2.12964 0.00001 0.00000 0.00833 0.00539 2.13503 A3 2.05852 0.00001 0.00000 0.00180 0.00265 2.06117 A4 2.10971 -0.00019 0.00000 0.04408 0.04404 2.15374 A5 2.09414 0.00002 0.00000 -0.00231 -0.00222 2.09192 A6 1.62609 0.00007 0.00000 0.03935 0.04106 1.66715 A7 1.99474 0.00017 0.00000 -0.01072 -0.01353 1.98121 A8 1.91424 -0.00011 0.00000 -0.08491 -0.08737 1.82687 A9 1.55584 0.00007 0.00000 -0.03254 -0.03290 1.52293 A10 1.19618 0.00018 0.00000 0.07429 0.07107 1.26725 A11 1.47235 0.00030 0.00000 0.12499 0.12117 1.59353 A12 2.12948 0.00005 0.00000 -0.01771 -0.01957 2.10991 A13 2.05844 -0.00003 0.00000 0.00709 0.00761 2.06605 A14 2.07185 -0.00005 0.00000 0.00832 0.00924 2.08109 A15 2.09568 0.00003 0.00000 0.00214 0.00224 2.09792 A16 2.10595 0.00006 0.00000 -0.02078 -0.01983 2.08612 A17 1.65419 -0.00021 0.00000 -0.04816 -0.04847 1.60572 A18 1.99992 -0.00011 0.00000 0.00477 0.00347 2.00339 A19 1.53879 0.00009 0.00000 0.01022 0.01129 1.55008 A20 1.89482 0.00015 0.00000 0.07506 0.07328 1.96810 A21 1.21154 0.00011 0.00000 -0.06317 -0.06565 1.14589 A22 1.71450 0.00028 0.00000 0.05240 0.04972 1.76422 A23 2.05238 -0.00021 0.00000 -0.09005 -0.09010 1.96228 A24 2.09629 -0.00012 0.00000 0.02923 0.03048 2.12677 A25 2.09273 0.00002 0.00000 -0.00398 -0.00475 2.08798 A26 2.00879 0.00010 0.00000 0.00376 0.00141 2.01020 A27 1.73535 0.00030 0.00000 -0.06167 -0.06449 1.67085 A28 1.29923 -0.00012 0.00000 0.03689 0.03848 1.33771 A29 2.02605 -0.00013 0.00000 0.06594 0.06517 2.09122 A30 2.09321 -0.00004 0.00000 -0.00633 -0.00639 2.08682 A31 2.10214 -0.00019 0.00000 -0.00265 -0.00023 2.10191 A32 2.00703 0.00022 0.00000 -0.00619 -0.00838 1.99865 A33 1.09926 0.00017 0.00000 0.07040 0.06521 1.16447 A34 1.11898 -0.00010 0.00000 -0.04433 -0.04821 1.07077 D1 -2.80581 0.00001 0.00000 -0.03001 -0.03053 -2.83634 D2 -0.11897 0.00005 0.00000 0.04600 0.04673 -0.07224 D3 1.46647 0.00017 0.00000 0.03097 0.03215 1.49862 D4 0.57411 0.00019 0.00000 -0.06642 -0.06522 0.50889 D5 -3.02222 0.00023 0.00000 0.00960 0.01204 -3.01019 D6 -1.43679 0.00035 0.00000 -0.00544 -0.00254 -1.43933 D7 -0.00115 -0.00004 0.00000 0.03372 0.03368 0.03253 D8 2.90651 -0.00020 0.00000 0.02366 0.02214 2.92864 D9 -2.90604 0.00015 0.00000 -0.00183 -0.00031 -2.90635 D10 0.00161 -0.00001 0.00000 -0.01190 -0.01185 -0.01023 D11 -1.76216 0.00005 0.00000 0.05364 0.05559 -1.70657 D12 -2.13394 -0.00011 0.00000 0.09861 0.10270 -2.03124 D13 1.81001 0.00004 0.00000 -0.01938 -0.01890 1.79111 D14 1.43823 -0.00011 0.00000 0.02558 0.02822 1.46644 D15 0.09475 -0.00005 0.00000 0.06665 0.06555 0.16029 D16 -0.27704 -0.00020 0.00000 0.11162 0.11266 -0.16437 D17 1.94880 -0.00012 0.00000 -0.11588 -0.11684 1.83196 D18 -0.22322 0.00009 0.00000 -0.15671 -0.15537 -0.37859 D19 -2.24025 -0.00010 0.00000 -0.11942 -0.12105 -2.36131 D20 2.03694 0.00004 0.00000 -0.14253 -0.14380 1.89314 D21 -0.23821 0.00011 0.00000 -0.16566 -0.16383 -0.40203 D22 3.01610 -0.00017 0.00000 0.00898 0.00706 3.02316 D23 -0.57131 -0.00022 0.00000 -0.02565 -0.02682 -0.59813 D24 1.43401 -0.00016 0.00000 0.02488 0.02200 1.45601 D25 0.11018 -0.00001 0.00000 0.01932 0.01895 0.12913 D26 2.80596 -0.00006 0.00000 -0.01532 -0.01493 2.79102 D27 -1.47191 0.00001 0.00000 0.03522 0.03389 -1.43802 D28 1.76073 -0.00011 0.00000 0.04115 0.03908 1.79981 D29 -1.80371 -0.00013 0.00000 0.00812 0.00707 -1.79664 D30 -0.11610 0.00001 0.00000 0.05945 0.06009 -0.05601 D31 -1.90188 -0.00009 0.00000 -0.11985 -0.11887 -2.02075 D32 2.28640 -0.00013 0.00000 -0.12225 -0.12153 2.16487 D33 0.27290 -0.00007 0.00000 -0.14025 -0.14116 0.13173 D34 -1.99255 -0.00002 0.00000 -0.13961 -0.13838 -2.13093 D35 2.22054 0.00009 0.00000 -0.14839 -0.14642 2.07412 D36 0.29001 -0.00011 0.00000 -0.14942 -0.15009 0.13992 D37 -0.02142 0.00014 0.00000 0.08906 0.08850 0.06708 D38 1.32945 0.00016 0.00000 0.09729 0.09691 1.42636 D39 -2.25407 0.00018 0.00000 0.05649 0.05773 -2.19635 D40 2.22439 0.00002 0.00000 0.03363 0.03155 2.25593 D41 -2.70792 0.00004 0.00000 0.04187 0.03995 -2.66797 D42 -0.00826 0.00006 0.00000 0.00106 0.00077 -0.00749 D43 -1.37034 0.00004 0.00000 0.10725 0.10729 -1.26305 D44 -0.01947 0.00007 0.00000 0.11549 0.11570 0.09623 D45 2.68019 0.00009 0.00000 0.07468 0.07652 2.75671 D46 0.10521 -0.00007 0.00000 0.07147 0.06900 0.17420 D47 -1.97750 -0.00017 0.00000 0.05317 0.05580 -1.92170 D48 1.59649 -0.00017 0.00000 -0.01474 -0.01484 1.58165 D49 -0.12779 0.00010 0.00000 0.06353 0.06521 -0.06258 D50 1.96576 0.00023 0.00000 0.03378 0.03196 1.99772 D51 -1.59712 0.00020 0.00000 -0.00521 -0.00501 -1.60213 Item Value Threshold Converged? Maximum Force 0.001021 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.217782 0.001800 NO RMS Displacement 0.068377 0.001200 NO Predicted change in Energy=-8.464295D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625769 0.712934 0.209554 2 6 0 -1.396513 -0.430564 0.255171 3 1 0 -1.110308 1.658585 -0.029957 4 1 0 -1.077648 -1.346009 0.739746 5 1 0 -2.473380 -0.363265 0.120659 6 6 0 0.775983 0.673478 0.221491 7 6 0 1.451078 -0.530842 0.241741 8 1 0 1.321481 1.585097 -0.018090 9 1 0 2.533654 -0.552986 0.139786 10 1 0 1.024736 -1.377939 0.783908 11 6 0 -0.621438 -1.582292 -1.623793 12 6 0 0.763804 -1.500100 -1.637606 13 1 0 -1.239872 -0.930411 -2.232010 14 1 0 -1.099035 -2.493454 -1.295155 15 1 0 1.355410 -2.380870 -1.404221 16 1 0 1.262262 -0.780136 -2.267924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379751 0.000000 3 H 1.089219 2.127851 0.000000 4 H 2.173602 1.083757 3.101788 0.000000 5 H 2.140041 1.087320 2.443057 1.815798 0.000000 6 C 1.402357 2.437166 2.142837 2.789778 3.412237 7 C 2.421013 2.849387 3.380547 2.703139 3.929900 8 H 2.145757 3.394857 2.432928 3.862838 4.268060 9 H 3.404317 3.933766 4.265948 3.745710 5.010664 10 H 2.725032 2.653211 3.800166 2.103090 3.702199 11 C 2.937557 2.336177 3.644528 2.418733 2.821140 12 C 3.200067 3.064878 4.009254 3.011061 3.855289 13 H 3.006483 2.541741 3.401282 3.005057 2.716293 14 H 3.573382 2.597599 4.340539 2.336217 2.903629 15 H 4.012600 3.759036 4.928038 3.404013 4.588641 16 H 3.454246 3.682023 4.072461 3.852463 4.453553 6 7 8 9 10 6 C 0.000000 7 C 1.380778 0.000000 8 H 1.089044 2.135768 0.000000 9 H 2.144830 1.087592 2.462861 0.000000 10 H 2.141612 1.092377 3.083965 1.836376 0.000000 11 C 3.232082 2.980115 4.047909 3.758229 2.923811 12 C 2.860214 2.223455 3.528777 2.681140 2.438593 13 H 3.557498 3.676997 4.217789 4.472959 3.797959 14 H 3.980624 3.566086 4.911657 4.361296 3.174473 15 H 3.508235 2.478094 4.201357 2.667091 2.429635 16 H 2.923465 2.529074 3.264901 2.732233 3.118888 11 12 13 14 15 11 C 0.000000 12 C 1.387747 0.000000 13 H 1.085052 2.166236 0.000000 14 H 1.079962 2.138737 1.827741 0.000000 15 H 2.143330 1.086380 3.086187 2.459445 0.000000 16 H 2.146319 1.078939 2.506901 3.075299 1.821265 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.376901 -0.581967 -0.313000 2 6 0 -0.600565 -1.412023 0.469319 3 1 0 -1.970112 -1.024173 -1.112346 4 1 0 -0.202146 -1.121490 1.434400 5 1 0 -0.643085 -2.488727 0.323833 6 6 0 -1.251512 0.814348 -0.278557 7 6 0 -0.306091 1.421581 0.523936 8 1 0 -1.743017 1.397477 -1.055989 9 1 0 -0.143054 2.495039 0.460968 10 1 0 -0.051766 0.975529 1.488116 11 6 0 1.550792 -0.794136 -0.199710 12 6 0 1.599951 0.591236 -0.264278 13 1 0 1.409785 -1.404074 -1.085956 14 1 0 1.988899 -1.305210 0.644793 15 1 0 2.156092 1.143530 0.487985 16 1 0 1.504359 1.097866 -1.212064 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3722831 3.4469943 2.2668808 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2738498726 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.26D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\TS 631G OPT guess1_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999086 -0.006287 0.000026 0.042283 Ang= -4.90 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.543088077 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004144673 -0.000137921 0.003207830 2 6 -0.004649120 -0.000980961 -0.002839044 3 1 -0.000343032 -0.000360530 -0.000062303 4 1 0.002499113 0.002460133 0.001517587 5 1 -0.000260120 0.000695352 -0.000100891 6 6 0.002803852 0.001372545 -0.000612631 7 6 0.001828916 -0.004661966 0.003058039 8 1 -0.000016986 -0.000264529 -0.000420252 9 1 -0.000081577 -0.000057323 0.000957116 10 1 0.003299031 0.003011464 -0.003798602 11 6 0.003491488 0.003741942 -0.001364152 12 6 -0.005102728 -0.003656388 0.001882034 13 1 0.002256010 -0.000215189 -0.000372508 14 1 -0.002274273 -0.003798721 0.000832461 15 1 -0.000344903 -0.000368339 0.000523695 16 1 0.001039003 0.003220431 -0.002408380 ------------------------------------------------------------------- Cartesian Forces: Max 0.005102728 RMS 0.002362894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005355994 RMS 0.001178771 Search for a saddle point. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.02771 -0.00004 0.00254 0.01155 0.01264 Eigenvalues --- 0.01393 0.01504 0.01644 0.01849 0.01970 Eigenvalues --- 0.02033 0.02111 0.02290 0.02884 0.03104 Eigenvalues --- 0.03875 0.04149 0.05648 0.06050 0.06328 Eigenvalues --- 0.06845 0.07081 0.07565 0.08963 0.10405 Eigenvalues --- 0.12615 0.12811 0.15774 0.22516 0.22745 Eigenvalues --- 0.26850 0.30794 0.31386 0.32723 0.33547 Eigenvalues --- 0.35241 0.35300 0.36323 0.36338 0.56282 Eigenvalues --- 0.57338 0.62748 Eigenvectors required to have negative eigenvalues: D41 D4 D40 R13 A10 1 0.25678 0.24561 0.22837 -0.21806 -0.21068 D23 D45 A21 A11 A8 1 -0.20577 -0.20548 -0.19789 -0.19530 0.19477 RFO step: Lambda0=1.153010232D-04 Lambda=-1.48274324D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03673442 RMS(Int)= 0.00129049 Iteration 2 RMS(Cart)= 0.00134246 RMS(Int)= 0.00059476 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00059476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60735 -0.00037 0.00000 0.00536 0.00497 2.61233 R2 2.05833 -0.00015 0.00000 -0.00001 -0.00001 2.05831 R3 2.65007 0.00536 0.00000 0.01003 0.00992 2.65999 R4 2.04800 -0.00001 0.00000 -0.00021 -0.00047 2.04753 R5 2.05474 0.00031 0.00000 -0.00028 -0.00028 2.05446 R6 4.80320 0.00002 0.00000 0.01787 0.01827 4.82146 R7 4.57074 0.00038 0.00000 0.01328 0.01233 4.58307 R8 4.41481 0.00088 0.00000 0.06455 0.06469 4.47950 R9 2.60929 0.00260 0.00000 0.00974 0.01001 2.61930 R10 2.05800 -0.00014 0.00000 -0.00014 -0.00014 2.05785 R11 2.05525 -0.00017 0.00000 -0.00017 -0.00017 2.05508 R12 2.06429 -0.00418 0.00000 -0.01808 -0.01782 2.04647 R13 4.77926 0.00170 0.00000 -0.01345 -0.01322 4.76604 R14 4.60827 -0.00137 0.00000 -0.03070 -0.03084 4.57744 R15 2.62246 -0.00198 0.00000 -0.00208 -0.00196 2.62051 R16 2.05045 -0.00030 0.00000 -0.00313 -0.00322 2.04723 R17 2.04083 0.00390 0.00000 0.01482 0.01566 2.05649 R18 2.05296 0.00022 0.00000 0.00024 0.00024 2.05320 R19 2.03890 0.00346 0.00000 0.01611 0.01615 2.05505 A1 2.06952 -0.00086 0.00000 -0.00173 -0.00116 2.06836 A2 2.13503 0.00075 0.00000 0.00414 0.00291 2.13794 A3 2.06117 -0.00008 0.00000 -0.00486 -0.00440 2.05677 A4 2.15374 -0.00148 0.00000 -0.04333 -0.04349 2.11025 A5 2.09192 0.00019 0.00000 0.00315 0.00337 2.09529 A6 1.66715 0.00007 0.00000 -0.02251 -0.02147 1.64568 A7 1.98121 0.00112 0.00000 0.02471 0.02354 2.00475 A8 1.82687 -0.00017 0.00000 0.04187 0.04050 1.86736 A9 1.52293 0.00081 0.00000 0.03222 0.03159 1.55452 A10 1.26725 0.00034 0.00000 -0.02834 -0.02939 1.23786 A11 1.59353 0.00067 0.00000 -0.05684 -0.05855 1.53498 A12 2.10991 0.00091 0.00000 0.01787 0.01733 2.12724 A13 2.06605 -0.00049 0.00000 -0.00939 -0.00924 2.05681 A14 2.08109 -0.00055 0.00000 -0.01025 -0.00999 2.07110 A15 2.09792 0.00061 0.00000 -0.00687 -0.00700 2.09092 A16 2.08612 -0.00007 0.00000 0.01261 0.01306 2.09918 A17 1.60572 -0.00104 0.00000 0.02729 0.02721 1.63293 A18 2.00339 -0.00052 0.00000 -0.01350 -0.01381 1.98958 A19 1.55008 0.00100 0.00000 0.00006 0.00039 1.55047 A20 1.96810 0.00021 0.00000 -0.01346 -0.01431 1.95379 A21 1.14589 0.00129 0.00000 0.01594 0.01527 1.16116 A22 1.76422 0.00108 0.00000 -0.03103 -0.03154 1.73267 A23 1.96228 -0.00029 0.00000 0.05005 0.04972 2.01199 A24 2.12677 -0.00085 0.00000 -0.02701 -0.02670 2.10006 A25 2.08798 0.00036 0.00000 0.00994 0.00990 2.09788 A26 2.01020 0.00028 0.00000 0.00559 0.00496 2.01516 A27 1.67085 0.00229 0.00000 0.05609 0.05550 1.72636 A28 1.33771 -0.00076 0.00000 -0.01719 -0.01655 1.32116 A29 2.09122 -0.00150 0.00000 -0.02029 -0.02060 2.07062 A30 2.08682 0.00010 0.00000 0.00215 0.00195 2.08877 A31 2.10191 -0.00104 0.00000 -0.01937 -0.01876 2.08315 A32 1.99865 0.00094 0.00000 0.00767 0.00722 2.00587 A33 1.16447 0.00049 0.00000 -0.03003 -0.03177 1.13270 A34 1.07077 -0.00003 0.00000 0.00877 0.00771 1.07848 D1 -2.83634 0.00013 0.00000 0.02329 0.02311 -2.81323 D2 -0.07224 -0.00016 0.00000 -0.02115 -0.02077 -0.09300 D3 1.49862 0.00083 0.00000 0.00352 0.00373 1.50235 D4 0.50889 0.00124 0.00000 0.03806 0.03839 0.54729 D5 -3.01019 0.00096 0.00000 -0.00638 -0.00548 -3.01567 D6 -1.43933 0.00195 0.00000 0.01829 0.01901 -1.42032 D7 0.03253 -0.00037 0.00000 -0.01428 -0.01428 0.01825 D8 2.92864 -0.00110 0.00000 -0.02400 -0.02445 2.90420 D9 -2.90635 0.00082 0.00000 0.00008 0.00055 -2.90580 D10 -0.01023 0.00009 0.00000 -0.00964 -0.00961 -0.01985 D11 -1.70657 0.00028 0.00000 -0.02468 -0.02417 -1.73074 D12 -2.03124 -0.00057 0.00000 -0.05626 -0.05459 -2.08583 D13 1.79111 0.00069 0.00000 0.02032 0.02059 1.81169 D14 1.46644 -0.00016 0.00000 -0.01125 -0.00984 1.45660 D15 0.16029 -0.00047 0.00000 -0.04207 -0.04256 0.11773 D16 -0.16437 -0.00132 0.00000 -0.07364 -0.07299 -0.23736 D17 1.83196 -0.00053 0.00000 0.05753 0.05710 1.88906 D18 -0.37859 0.00110 0.00000 0.10012 0.10059 -0.27800 D19 -2.36131 -0.00027 0.00000 0.06340 0.06276 -2.29854 D20 1.89314 0.00073 0.00000 0.07939 0.07900 1.97214 D21 -0.40203 0.00120 0.00000 0.10427 0.10512 -0.29691 D22 3.02316 -0.00059 0.00000 -0.00048 -0.00110 3.02206 D23 -0.59813 -0.00070 0.00000 -0.02228 -0.02271 -0.62084 D24 1.45601 -0.00116 0.00000 -0.01620 -0.01692 1.43910 D25 0.12913 0.00013 0.00000 0.00915 0.00900 0.13812 D26 2.79102 0.00002 0.00000 -0.01265 -0.01261 2.77842 D27 -1.43802 -0.00043 0.00000 -0.00657 -0.00682 -1.44484 D28 1.79981 -0.00143 0.00000 -0.00201 -0.00269 1.79712 D29 -1.79664 -0.00125 0.00000 -0.02142 -0.02185 -1.81849 D30 -0.05601 -0.00019 0.00000 -0.03544 -0.03570 -0.09171 D31 -2.02075 0.00082 0.00000 0.05784 0.05786 -1.96290 D32 2.16487 0.00018 0.00000 0.06482 0.06473 2.22960 D33 0.13173 0.00026 0.00000 0.08215 0.08222 0.21396 D34 -2.13093 0.00052 0.00000 0.07766 0.07759 -2.05333 D35 2.07412 0.00089 0.00000 0.08726 0.08744 2.16156 D36 0.13992 0.00015 0.00000 0.08667 0.08648 0.22640 D37 0.06708 0.00020 0.00000 -0.03373 -0.03421 0.03287 D38 1.42636 0.00060 0.00000 -0.02220 -0.02247 1.40389 D39 -2.19635 0.00087 0.00000 -0.04258 -0.04235 -2.23870 D40 2.25593 0.00019 0.00000 -0.01203 -0.01278 2.24315 D41 -2.66797 0.00060 0.00000 -0.00050 -0.00104 -2.66901 D42 -0.00749 0.00087 0.00000 -0.02088 -0.02092 -0.02842 D43 -1.26305 -0.00037 0.00000 -0.04644 -0.04653 -1.30958 D44 0.09623 0.00003 0.00000 -0.03490 -0.03480 0.06144 D45 2.75671 0.00030 0.00000 -0.05529 -0.05468 2.70203 D46 0.17420 -0.00052 0.00000 -0.04312 -0.04417 0.13003 D47 -1.92170 -0.00108 0.00000 -0.02360 -0.02282 -1.94452 D48 1.58165 -0.00057 0.00000 0.00810 0.00800 1.58965 D49 -0.06258 0.00004 0.00000 -0.03834 -0.03792 -0.10049 D50 1.99772 0.00104 0.00000 0.00784 0.00739 2.00511 D51 -1.60213 0.00112 0.00000 -0.01254 -0.01253 -1.61466 Item Value Threshold Converged? Maximum Force 0.005356 0.000450 NO RMS Force 0.001179 0.000300 NO Maximum Displacement 0.140380 0.001800 NO RMS Displacement 0.036518 0.001200 NO Predicted change in Energy=-7.801664D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.640176 0.702038 0.220047 2 6 0 -1.405900 -0.448651 0.243887 3 1 0 -1.129403 1.647344 -0.011116 4 1 0 -1.054832 -1.340426 0.749332 5 1 0 -2.484350 -0.387603 0.120752 6 6 0 0.767144 0.674114 0.225281 7 6 0 1.475712 -0.517135 0.233379 8 1 0 1.295086 1.594273 -0.020557 9 1 0 2.557682 -0.503182 0.124702 10 1 0 1.099021 -1.372725 0.780047 11 6 0 -0.631470 -1.558551 -1.628707 12 6 0 0.754829 -1.528826 -1.612563 13 1 0 -1.185873 -0.876281 -2.261788 14 1 0 -1.163071 -2.461950 -1.336212 15 1 0 1.309323 -2.428923 -1.361858 16 1 0 1.280722 -0.832288 -2.261325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382384 0.000000 3 H 1.089212 2.129477 0.000000 4 H 2.150288 1.083506 3.083927 0.000000 5 H 2.144331 1.087173 2.448322 1.829346 0.000000 6 C 1.407607 2.446031 2.144749 2.766333 3.422044 7 C 2.442037 2.882445 3.395787 2.710659 3.963781 8 H 2.144578 3.396880 2.425088 3.837617 4.269888 9 H 3.418763 3.965749 4.270574 3.760506 5.043359 10 H 2.764606 2.723235 3.835704 2.154315 3.774346 11 C 2.920313 2.310460 3.625230 2.425259 2.804441 12 C 3.206439 3.046626 4.025296 2.981428 3.846953 13 H 2.991384 2.551408 3.381921 3.049498 2.757054 14 H 3.564573 2.570807 4.317790 2.370448 2.858573 15 H 4.013214 3.724557 4.938404 3.351295 4.555994 16 H 3.493023 3.693399 4.125617 3.844095 4.477477 6 7 8 9 10 6 C 0.000000 7 C 1.386076 0.000000 8 H 1.088968 2.134280 0.000000 9 H 2.145266 1.087504 2.452461 0.000000 10 H 2.146498 1.082947 3.079364 1.820240 0.000000 11 C 3.221518 2.998687 4.029648 3.789319 2.971738 12 C 2.868931 2.225015 3.546845 2.705608 2.422275 13 H 3.521862 3.665907 4.157152 4.455192 3.836659 14 H 3.999861 3.634432 4.922035 4.451409 3.283599 15 H 3.527294 2.495476 4.240920 2.734363 2.397402 16 H 2.952324 2.522080 3.302945 2.726181 3.094354 11 12 13 14 15 11 C 0.000000 12 C 1.386712 0.000000 13 H 1.083349 2.147936 0.000000 14 H 1.088248 2.150681 1.836180 0.000000 15 H 2.143697 1.086504 3.073528 2.472747 0.000000 16 H 2.141061 1.087484 2.466987 3.079570 1.832786 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.367909 -0.616561 -0.295191 2 6 0 -0.557747 -1.426144 0.478888 3 1 0 -1.960678 -1.076849 -1.084585 4 1 0 -0.192236 -1.089953 1.441884 5 1 0 -0.586442 -2.505539 0.352286 6 6 0 -1.268297 0.787450 -0.281498 7 6 0 -0.331400 1.447334 0.498235 8 1 0 -1.773287 1.340955 -1.071732 9 1 0 -0.208165 2.523384 0.400280 10 1 0 -0.062472 1.060221 1.473221 11 6 0 1.546985 -0.777314 -0.219214 12 6 0 1.594665 0.608490 -0.234775 13 1 0 1.411261 -1.330335 -1.140838 14 1 0 2.008684 -1.331812 0.595433 15 1 0 2.144308 1.136580 0.539503 16 1 0 1.521240 1.133819 -1.184122 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3320429 3.4674197 2.2560912 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9735502233 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.31D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\TS 631G OPT guess1_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.003336 -0.000730 -0.008209 Ang= 1.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.543744754 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000708838 0.000651962 0.001137111 2 6 0.001434749 -0.000649435 -0.001120943 3 1 0.000075693 -0.000023548 -0.000244814 4 1 -0.000230397 0.000182749 0.000612112 5 1 0.000074056 -0.000323456 -0.000071544 6 6 -0.001065861 -0.000387198 -0.000842108 7 6 0.000014209 0.001250140 0.000289831 8 1 0.000005106 0.000075688 0.000130707 9 1 0.000056236 0.000190681 -0.000365198 10 1 -0.000914897 -0.001277587 -0.000068636 11 6 -0.001430699 -0.000396796 0.001876603 12 6 0.001340824 0.000842848 -0.001906842 13 1 -0.000191248 -0.000089724 -0.000423019 14 1 0.000623192 0.001188872 -0.000666685 15 1 0.000043467 0.000064658 0.000265563 16 1 -0.000543268 -0.001299854 0.001397862 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906842 RMS 0.000807094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001615867 RMS 0.000354070 Search for a saddle point. Step number 26 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02771 0.00085 0.00557 0.01155 0.01270 Eigenvalues --- 0.01420 0.01507 0.01671 0.01870 0.01970 Eigenvalues --- 0.02000 0.02087 0.02286 0.02948 0.03073 Eigenvalues --- 0.03742 0.04147 0.05703 0.06121 0.06243 Eigenvalues --- 0.06849 0.07110 0.07450 0.08919 0.10438 Eigenvalues --- 0.12599 0.12772 0.15763 0.22340 0.23215 Eigenvalues --- 0.27189 0.30948 0.31433 0.32829 0.33546 Eigenvalues --- 0.35240 0.35302 0.36324 0.36338 0.56285 Eigenvalues --- 0.57345 0.62818 Eigenvectors required to have negative eigenvalues: R13 D23 D41 A20 A21 1 0.28419 0.25078 -0.24795 -0.22736 0.22586 D45 D4 D39 D40 A23 1 0.21599 -0.19980 0.19945 -0.19223 -0.18759 RFO step: Lambda0=1.497614987D-05 Lambda=-3.59766346D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04111225 RMS(Int)= 0.00150981 Iteration 2 RMS(Cart)= 0.00163084 RMS(Int)= 0.00057462 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00057462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61233 0.00005 0.00000 -0.00018 -0.00003 2.61230 R2 2.05831 0.00000 0.00000 -0.00049 -0.00049 2.05782 R3 2.65999 -0.00135 0.00000 -0.00162 -0.00156 2.65843 R4 2.04753 -0.00020 0.00000 -0.00122 -0.00117 2.04636 R5 2.05446 -0.00008 0.00000 -0.00004 -0.00004 2.05442 R6 4.82146 -0.00010 0.00000 0.00496 0.00498 4.82644 R7 4.58307 -0.00009 0.00000 0.01709 0.01617 4.59924 R8 4.47950 -0.00008 0.00000 0.04237 0.04285 4.52234 R9 2.61930 -0.00026 0.00000 -0.00533 -0.00541 2.61389 R10 2.05785 0.00004 0.00000 0.00027 0.00027 2.05812 R11 2.05508 0.00010 0.00000 -0.00008 -0.00008 2.05500 R12 2.04647 0.00102 0.00000 0.00638 0.00626 2.05273 R13 4.76604 -0.00046 0.00000 -0.01127 -0.01051 4.75553 R14 4.57744 -0.00001 0.00000 -0.01209 -0.01267 4.56477 R15 2.62051 0.00028 0.00000 -0.00185 -0.00191 2.61860 R16 2.04723 0.00005 0.00000 0.00089 0.00103 2.04826 R17 2.05649 -0.00141 0.00000 -0.00807 -0.00761 2.04888 R18 2.05320 0.00003 0.00000 0.00022 0.00022 2.05342 R19 2.05505 -0.00162 0.00000 -0.01376 -0.01389 2.04116 A1 2.06836 0.00027 0.00000 0.00544 0.00561 2.07397 A2 2.13794 -0.00047 0.00000 -0.01384 -0.01443 2.12351 A3 2.05677 0.00018 0.00000 0.00468 0.00477 2.06154 A4 2.11025 0.00014 0.00000 -0.00417 -0.00348 2.10677 A5 2.09529 0.00000 0.00000 0.00425 0.00414 2.09943 A6 1.64568 0.00018 0.00000 -0.03010 -0.03048 1.61519 A7 2.00475 -0.00023 0.00000 -0.00779 -0.00832 1.99643 A8 1.86736 0.00031 0.00000 0.04372 0.04312 1.91048 A9 1.55452 -0.00029 0.00000 0.00777 0.00831 1.56284 A10 1.23786 -0.00027 0.00000 -0.03434 -0.03530 1.20255 A11 1.53498 -0.00051 0.00000 -0.06431 -0.06540 1.46958 A12 2.12724 -0.00010 0.00000 0.00159 0.00078 2.12803 A13 2.05681 0.00007 0.00000 0.00185 0.00203 2.05885 A14 2.07110 0.00009 0.00000 0.00035 0.00073 2.07183 A15 2.09092 -0.00024 0.00000 0.00214 0.00227 2.09319 A16 2.09918 0.00008 0.00000 0.00886 0.00863 2.10781 A17 1.63293 0.00034 0.00000 0.03034 0.03021 1.66313 A18 1.98958 0.00030 0.00000 0.01156 0.01046 2.00004 A19 1.55047 -0.00020 0.00000 -0.02882 -0.02835 1.52212 A20 1.95379 -0.00050 0.00000 -0.05159 -0.05184 1.90195 A21 1.16116 -0.00007 0.00000 0.04232 0.04133 1.20249 A22 1.73267 -0.00020 0.00000 -0.03064 -0.03183 1.70084 A23 2.01199 0.00024 0.00000 0.03992 0.03970 2.05170 A24 2.10006 0.00018 0.00000 -0.00796 -0.00704 2.09303 A25 2.09788 -0.00009 0.00000 0.00054 0.00035 2.09823 A26 2.01516 -0.00018 0.00000 -0.00002 -0.00067 2.01449 A27 1.72636 -0.00072 0.00000 0.01764 0.01678 1.74314 A28 1.32116 -0.00002 0.00000 -0.02132 -0.02119 1.29997 A29 2.07062 0.00045 0.00000 -0.04590 -0.04579 2.02483 A30 2.08877 -0.00003 0.00000 0.00186 0.00157 2.09035 A31 2.08315 0.00030 0.00000 0.01804 0.01835 2.10150 A32 2.00587 -0.00014 0.00000 0.00176 0.00086 2.00673 A33 1.13270 -0.00028 0.00000 -0.02886 -0.03026 1.10244 A34 1.07848 0.00011 0.00000 0.04167 0.04040 1.11888 D1 -2.81323 0.00015 0.00000 0.00175 0.00144 -2.81179 D2 -0.09300 -0.00016 0.00000 -0.02127 -0.02110 -0.11410 D3 1.50235 -0.00039 0.00000 -0.02937 -0.02893 1.47342 D4 0.54729 0.00022 0.00000 0.02104 0.02144 0.56872 D5 -3.01567 -0.00009 0.00000 -0.00198 -0.00110 -3.01677 D6 -1.42032 -0.00032 0.00000 -0.01008 -0.00893 -1.42925 D7 0.01825 -0.00014 0.00000 -0.02311 -0.02340 -0.00515 D8 2.90420 0.00013 0.00000 -0.00611 -0.00684 2.89736 D9 -2.90580 -0.00008 0.00000 -0.00405 -0.00366 -2.90946 D10 -0.01985 0.00019 0.00000 0.01295 0.01290 -0.00695 D11 -1.73074 -0.00050 0.00000 -0.02607 -0.02551 -1.75625 D12 -2.08583 -0.00032 0.00000 -0.04913 -0.04786 -2.13369 D13 1.81169 -0.00025 0.00000 -0.00687 -0.00700 1.80469 D14 1.45660 -0.00007 0.00000 -0.02994 -0.02934 1.42726 D15 0.11773 0.00001 0.00000 -0.03512 -0.03535 0.08238 D16 -0.23736 0.00020 0.00000 -0.05818 -0.05769 -0.29505 D17 1.88906 0.00029 0.00000 0.07918 0.07913 1.96819 D18 -0.27800 -0.00003 0.00000 0.08333 0.08358 -0.19442 D19 -2.29854 0.00027 0.00000 0.08330 0.08316 -2.21538 D20 1.97214 0.00019 0.00000 0.08017 0.07981 2.05195 D21 -0.29691 -0.00002 0.00000 0.08898 0.08921 -0.20770 D22 3.02206 0.00015 0.00000 -0.00965 -0.01023 3.01183 D23 -0.62084 0.00054 0.00000 0.04451 0.04394 -0.57689 D24 1.43910 0.00020 0.00000 0.00607 0.00501 1.44411 D25 0.13812 -0.00012 0.00000 -0.02701 -0.02709 0.11103 D26 2.77842 0.00027 0.00000 0.02716 0.02708 2.80550 D27 -1.44484 -0.00007 0.00000 -0.01128 -0.01185 -1.45669 D28 1.79712 0.00019 0.00000 -0.02422 -0.02471 1.77241 D29 -1.81849 0.00041 0.00000 0.02448 0.02455 -1.79393 D30 -0.09171 0.00006 0.00000 -0.03093 -0.03048 -0.12219 D31 -1.96290 -0.00009 0.00000 0.06516 0.06595 -1.89695 D32 2.22960 0.00016 0.00000 0.06437 0.06550 2.29510 D33 0.21396 0.00001 0.00000 0.07309 0.07263 0.28659 D34 -2.05333 0.00002 0.00000 0.06951 0.06966 -1.98367 D35 2.16156 -0.00009 0.00000 0.07206 0.07254 2.23410 D36 0.22640 0.00011 0.00000 0.07748 0.07706 0.30346 D37 0.03287 0.00010 0.00000 -0.05807 -0.05767 -0.02480 D38 1.40389 -0.00031 0.00000 -0.07285 -0.07281 1.33108 D39 -2.23870 -0.00008 0.00000 -0.02443 -0.02354 -2.26224 D40 2.24315 0.00036 0.00000 -0.03641 -0.03663 2.20652 D41 -2.66901 -0.00005 0.00000 -0.05119 -0.05177 -2.72078 D42 -0.02842 0.00018 0.00000 -0.00277 -0.00250 -0.03092 D43 -1.30958 0.00007 0.00000 -0.05723 -0.05678 -1.36636 D44 0.06144 -0.00034 0.00000 -0.07201 -0.07192 -0.01048 D45 2.70203 -0.00011 0.00000 -0.02360 -0.02265 2.67938 D46 0.13003 0.00001 0.00000 -0.03803 -0.03849 0.09154 D47 -1.94452 -0.00008 0.00000 -0.02398 -0.02294 -1.96746 D48 1.58965 0.00018 0.00000 -0.00434 -0.00405 1.58561 D49 -0.10049 -0.00010 0.00000 -0.03407 -0.03368 -0.13417 D50 2.00511 -0.00044 0.00000 -0.03498 -0.03600 1.96911 D51 -1.61466 -0.00020 0.00000 0.01097 0.01093 -1.60373 Item Value Threshold Converged? Maximum Force 0.001616 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.139309 0.001800 NO RMS Displacement 0.041405 0.001200 NO Predicted change in Energy=-1.896536D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.648060 0.696121 0.225030 2 6 0 -1.380161 -0.476269 0.246779 3 1 0 -1.157234 1.628806 -0.012998 4 1 0 -1.005279 -1.352894 0.760239 5 1 0 -2.461178 -0.449821 0.134498 6 6 0 0.758686 0.688390 0.218613 7 6 0 1.483821 -0.489324 0.239724 8 1 0 1.273347 1.615221 -0.030929 9 1 0 2.563481 -0.464126 0.112176 10 1 0 1.111342 -1.361842 0.768808 11 6 0 -0.641820 -1.521301 -1.640383 12 6 0 0.742881 -1.564236 -1.609901 13 1 0 -1.146604 -0.802562 -2.275546 14 1 0 -1.220897 -2.400356 -1.380640 15 1 0 1.247879 -2.480070 -1.314996 16 1 0 1.324241 -0.904508 -2.237173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382369 0.000000 3 H 1.088952 2.132726 0.000000 4 H 2.147677 1.082889 3.084075 0.000000 5 H 2.146806 1.087154 2.458194 1.823934 0.000000 6 C 1.406782 2.435547 2.146806 2.751684 3.416156 7 C 2.439347 2.864020 3.394925 2.685573 3.946599 8 H 2.145242 3.390067 2.430685 3.824629 4.270648 9 H 3.416563 3.945957 4.270802 3.734426 5.024728 10 H 2.761594 2.695244 3.834271 2.116657 3.741260 11 C 2.897718 2.280049 3.582905 2.433814 2.758321 12 C 3.226593 3.022952 4.044262 2.952675 3.814556 13 H 2.957614 2.554044 3.321263 3.088499 2.767822 14 H 3.534755 2.525069 4.255426 2.393122 2.763788 15 H 4.006802 3.655265 4.935852 3.264024 4.469905 16 H 3.537574 3.696917 4.185971 3.822590 4.490095 6 7 8 9 10 6 C 0.000000 7 C 1.383212 0.000000 8 H 1.089111 2.132291 0.000000 9 H 2.144039 1.087460 2.451246 0.000000 10 H 2.151866 1.086258 3.086863 1.829143 0.000000 11 C 3.209364 3.019624 4.011979 3.803030 2.983824 12 C 2.901385 2.263966 3.589358 2.736855 2.415571 13 H 3.474751 3.652922 4.091472 4.424984 3.831345 14 H 4.002088 3.686885 4.916079 4.505441 3.337361 15 H 3.553928 2.536906 4.291956 2.798510 2.368822 16 H 2.981285 2.516518 3.349497 2.692414 3.048016 11 12 13 14 15 11 C 0.000000 12 C 1.385701 0.000000 13 H 1.083894 2.143218 0.000000 14 H 1.084221 2.146644 1.832845 0.000000 15 H 2.143846 1.086621 3.077376 2.470935 0.000000 16 H 2.145224 1.080135 2.473245 3.073912 1.827194 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.340253 -0.678165 -0.286824 2 6 0 -0.480648 -1.420630 0.501066 3 1 0 -1.900022 -1.182734 -1.072880 4 1 0 -0.145734 -1.044996 1.459909 5 1 0 -0.447239 -2.503150 0.406525 6 6 0 -1.304271 0.728122 -0.296682 7 6 0 -0.413351 1.442548 0.483789 8 1 0 -1.833209 1.246932 -1.094945 9 1 0 -0.329183 2.520004 0.363068 10 1 0 -0.105533 1.071277 1.457115 11 6 0 1.556846 -0.725085 -0.249574 12 6 0 1.594957 0.659478 -0.208340 13 1 0 1.418544 -1.234186 -1.196418 14 1 0 2.041773 -1.307677 0.525647 15 1 0 2.104736 1.161022 0.609781 16 1 0 1.516188 1.235899 -1.118409 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3531257 3.4576350 2.2614805 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1394641576 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.27D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\TS 631G OPT guess1_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999796 0.002214 0.000129 -0.020055 Ang= 2.31 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.543804005 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000118731 -0.000518692 0.000100215 2 6 -0.001272565 0.000417414 -0.000827364 3 1 0.000007512 -0.000001103 -0.000038091 4 1 0.000281126 -0.000614151 0.000238619 5 1 -0.000124590 0.000390143 0.000031929 6 6 0.000616989 -0.000007729 0.000193498 7 6 0.000136237 -0.000783108 0.000461634 8 1 0.000076804 -0.000038152 0.000134946 9 1 -0.000082013 -0.000140212 0.000441574 10 1 0.000751613 0.001514486 -0.000436363 11 6 0.001064483 0.001352379 0.000395331 12 6 -0.001199158 -0.002193708 0.001296619 13 1 -0.000460960 -0.000143802 -0.000159664 14 1 -0.000608402 -0.001081188 0.000090504 15 1 0.000009613 0.000028918 0.000014179 16 1 0.000922042 0.001818505 -0.001937566 ------------------------------------------------------------------- Cartesian Forces: Max 0.002193708 RMS 0.000774356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002324464 RMS 0.000387680 Search for a saddle point. Step number 27 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02736 0.00185 0.00598 0.01164 0.01279 Eigenvalues --- 0.01453 0.01506 0.01686 0.01869 0.01967 Eigenvalues --- 0.01985 0.02094 0.02308 0.02874 0.03089 Eigenvalues --- 0.03744 0.04186 0.05711 0.06168 0.06182 Eigenvalues --- 0.07007 0.07069 0.07462 0.08908 0.10538 Eigenvalues --- 0.12627 0.12730 0.15796 0.22065 0.23885 Eigenvalues --- 0.27298 0.31032 0.31469 0.32929 0.33544 Eigenvalues --- 0.35241 0.35302 0.36326 0.36338 0.56306 Eigenvalues --- 0.57373 0.62893 Eigenvectors required to have negative eigenvalues: R13 D23 D41 A20 A21 1 0.27814 0.25260 -0.25077 -0.22751 0.22399 D45 D39 D40 D4 A23 1 0.21622 0.20078 -0.20043 -0.19773 -0.19265 RFO step: Lambda0=2.042174596D-06 Lambda=-1.81613223D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02131826 RMS(Int)= 0.00036739 Iteration 2 RMS(Cart)= 0.00043015 RMS(Int)= 0.00014504 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61230 0.00020 0.00000 0.00167 0.00171 2.61400 R2 2.05782 0.00000 0.00000 0.00023 0.00023 2.05805 R3 2.65843 0.00090 0.00000 0.00105 0.00107 2.65951 R4 2.04636 0.00078 0.00000 0.00164 0.00163 2.04799 R5 2.05442 0.00013 0.00000 0.00030 0.00030 2.05472 R6 4.82644 -0.00021 0.00000 -0.02468 -0.02471 4.80174 R7 4.59924 -0.00011 0.00000 -0.01555 -0.01586 4.58338 R8 4.52234 0.00001 0.00000 -0.02319 -0.02303 4.49931 R9 2.61389 -0.00015 0.00000 0.00041 0.00040 2.61429 R10 2.05812 -0.00003 0.00000 -0.00006 -0.00006 2.05806 R11 2.05500 -0.00013 0.00000 -0.00027 -0.00027 2.05474 R12 2.05273 -0.00120 0.00000 -0.00409 -0.00417 2.04857 R13 4.75553 0.00091 0.00000 0.04391 0.04407 4.79960 R14 4.56477 -0.00016 0.00000 0.01777 0.01773 4.58250 R15 2.61860 0.00033 0.00000 0.00062 0.00059 2.61919 R16 2.04826 0.00041 0.00000 0.00057 0.00062 2.04888 R17 2.04888 0.00120 0.00000 0.00443 0.00463 2.05351 R18 2.05342 -0.00002 0.00000 -0.00055 -0.00055 2.05286 R19 2.04116 0.00232 0.00000 0.00750 0.00747 2.04862 A1 2.07397 -0.00030 0.00000 -0.00286 -0.00278 2.07119 A2 2.12351 0.00065 0.00000 0.00595 0.00579 2.12930 A3 2.06154 -0.00036 0.00000 -0.00348 -0.00343 2.05810 A4 2.10677 -0.00044 0.00000 -0.00179 -0.00175 2.10502 A5 2.09943 0.00010 0.00000 -0.00461 -0.00456 2.09486 A6 1.61519 0.00010 0.00000 0.02604 0.02606 1.64125 A7 1.99643 0.00030 0.00000 0.00184 0.00175 1.99818 A8 1.91048 -0.00005 0.00000 -0.00204 -0.00231 1.90817 A9 1.56284 0.00007 0.00000 -0.01554 -0.01545 1.54739 A10 1.20255 -0.00004 0.00000 -0.00121 -0.00146 1.20109 A11 1.46958 0.00020 0.00000 0.01635 0.01595 1.48553 A12 2.12803 0.00023 0.00000 0.00240 0.00220 2.13023 A13 2.05885 -0.00007 0.00000 -0.00117 -0.00109 2.05776 A14 2.07183 -0.00019 0.00000 -0.00101 -0.00091 2.07093 A15 2.09319 0.00023 0.00000 0.00113 0.00129 2.09448 A16 2.10781 -0.00013 0.00000 -0.00145 -0.00152 2.10629 A17 1.66313 -0.00028 0.00000 -0.02035 -0.02030 1.64283 A18 2.00004 -0.00022 0.00000 -0.00193 -0.00202 1.99802 A19 1.52212 0.00027 0.00000 0.02283 0.02288 1.54500 A20 1.90195 0.00034 0.00000 0.00519 0.00501 1.90696 A21 1.20249 0.00038 0.00000 -0.00060 -0.00080 1.20170 A22 1.70084 0.00026 0.00000 0.02526 0.02498 1.72582 A23 2.05170 0.00002 0.00000 -0.00779 -0.00792 2.04378 A24 2.09303 -0.00025 0.00000 0.00077 0.00086 2.09388 A25 2.09823 0.00009 0.00000 -0.00427 -0.00423 2.09400 A26 2.01449 0.00008 0.00000 -0.00368 -0.00388 2.01061 A27 1.74314 0.00054 0.00000 -0.01568 -0.01582 1.72732 A28 1.29997 0.00006 0.00000 0.00109 0.00112 1.30109 A29 2.02483 -0.00057 0.00000 0.01719 0.01716 2.04200 A30 2.09035 0.00011 0.00000 0.00329 0.00331 2.09366 A31 2.10150 -0.00024 0.00000 -0.00637 -0.00633 2.09517 A32 2.00673 0.00014 0.00000 0.00360 0.00360 2.01033 A33 1.10244 0.00004 0.00000 0.00298 0.00261 1.10505 A34 1.11888 -0.00014 0.00000 -0.01240 -0.01265 1.10623 D1 -2.81179 0.00001 0.00000 0.01037 0.01030 -2.80149 D2 -0.11410 0.00000 0.00000 -0.00109 -0.00099 -0.11509 D3 1.47342 0.00015 0.00000 -0.00413 -0.00403 1.46939 D4 0.56872 0.00011 0.00000 0.01279 0.01287 0.58159 D5 -3.01677 0.00010 0.00000 0.00133 0.00158 -3.01519 D6 -1.42925 0.00025 0.00000 -0.00171 -0.00146 -1.43071 D7 -0.00515 0.00006 0.00000 0.00379 0.00377 -0.00138 D8 2.89736 -0.00008 0.00000 0.00474 0.00463 2.90199 D9 -2.90946 0.00016 0.00000 0.00613 0.00625 -2.90321 D10 -0.00695 0.00001 0.00000 0.00708 0.00711 0.00016 D11 -1.75625 0.00021 0.00000 -0.01002 -0.00989 -1.76614 D12 -2.13369 0.00004 0.00000 0.00005 0.00047 -2.13322 D13 1.80469 0.00026 0.00000 0.00229 0.00228 1.80697 D14 1.42726 0.00009 0.00000 0.01237 0.01264 1.43989 D15 0.08238 0.00007 0.00000 0.02086 0.02089 0.10327 D16 -0.29505 -0.00010 0.00000 0.03094 0.03125 -0.26380 D17 1.96819 -0.00057 0.00000 -0.03933 -0.03918 1.92901 D18 -0.19442 -0.00011 0.00000 -0.04863 -0.04863 -0.24305 D19 -2.21538 -0.00046 0.00000 -0.04423 -0.04424 -2.25962 D20 2.05195 -0.00023 0.00000 -0.03528 -0.03525 2.01670 D21 -0.20770 -0.00013 0.00000 -0.05140 -0.05128 -0.25898 D22 3.01183 -0.00007 0.00000 0.00345 0.00336 3.01519 D23 -0.57689 -0.00042 0.00000 -0.00280 -0.00290 -0.57979 D24 1.44411 -0.00024 0.00000 -0.01137 -0.01152 1.43259 D25 0.11103 0.00006 0.00000 0.00251 0.00251 0.11354 D26 2.80550 -0.00029 0.00000 -0.00374 -0.00375 2.80175 D27 -1.45669 -0.00011 0.00000 -0.01231 -0.01237 -1.46906 D28 1.77241 -0.00026 0.00000 -0.00674 -0.00684 1.76557 D29 -1.79393 -0.00049 0.00000 -0.01194 -0.01198 -1.80591 D30 -0.12219 -0.00009 0.00000 0.01653 0.01649 -0.10570 D31 -1.89695 0.00008 0.00000 -0.02825 -0.02813 -1.92508 D32 2.29510 -0.00017 0.00000 -0.03124 -0.03102 2.26408 D33 0.28659 -0.00007 0.00000 -0.03790 -0.03784 0.24875 D34 -1.98367 0.00005 0.00000 -0.02886 -0.02878 -2.01245 D35 2.23410 0.00006 0.00000 -0.03580 -0.03582 2.19828 D36 0.30346 -0.00019 0.00000 -0.03834 -0.03849 0.26496 D37 -0.02480 -0.00031 0.00000 0.02389 0.02396 -0.00084 D38 1.33108 0.00006 0.00000 0.01674 0.01668 1.34776 D39 -2.26224 0.00013 0.00000 0.01897 0.01906 -2.24317 D40 2.20652 -0.00021 0.00000 0.03517 0.03519 2.24171 D41 -2.72078 0.00015 0.00000 0.02802 0.02791 -2.69288 D42 -0.03092 0.00023 0.00000 0.03024 0.03029 -0.00062 D43 -1.36636 -0.00039 0.00000 0.01532 0.01553 -1.35084 D44 -0.01048 -0.00002 0.00000 0.00817 0.00824 -0.00224 D45 2.67938 0.00006 0.00000 0.01040 0.01063 2.69002 D46 0.09154 0.00009 0.00000 0.02275 0.02269 0.11424 D47 -1.96746 -0.00009 0.00000 -0.00762 -0.00729 -1.97475 D48 1.58561 0.00007 0.00000 0.01152 0.01163 1.59724 D49 -0.13417 0.00016 0.00000 0.01726 0.01730 -0.11687 D50 1.96911 0.00020 0.00000 0.00497 0.00471 1.97382 D51 -1.60373 0.00026 0.00000 0.00717 0.00707 -1.59666 Item Value Threshold Converged? Maximum Force 0.002324 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 0.075099 0.001800 NO RMS Displacement 0.021234 0.001200 NO Predicted change in Energy=-9.280149D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.641406 0.697558 0.222030 2 6 0 -1.386273 -0.467968 0.234774 3 1 0 -1.141052 1.634337 -0.020613 4 1 0 -1.028477 -1.345791 0.760056 5 1 0 -2.465752 -0.425184 0.111733 6 6 0 0.765863 0.683354 0.227160 7 6 0 1.488117 -0.496403 0.246865 8 1 0 1.285745 1.610058 -0.011663 9 1 0 2.569081 -0.474166 0.131603 10 1 0 1.109915 -1.367870 0.769053 11 6 0 -0.644732 -1.535937 -1.627256 12 6 0 0.741180 -1.551491 -1.620657 13 1 0 -1.175559 -0.842303 -2.269622 14 1 0 -1.199068 -2.429466 -1.353090 15 1 0 1.272196 -2.456474 -1.339342 16 1 0 1.294665 -0.871026 -2.257731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383272 0.000000 3 H 1.089072 2.131911 0.000000 4 H 2.148155 1.083749 3.082739 0.000000 5 H 2.144984 1.087311 2.452341 1.825815 0.000000 6 C 1.407350 2.440756 2.145247 2.760627 3.418409 7 C 2.441522 2.874556 3.394721 2.705193 3.956819 8 H 2.145036 3.393907 2.426936 3.832521 4.269798 9 H 3.418822 3.956704 4.270134 3.754611 5.035111 10 H 2.762671 2.706702 3.834537 2.138524 3.755812 11 C 2.899718 2.271034 3.588631 2.425423 2.752084 12 C 3.219513 3.023690 4.031432 2.973516 3.814992 13 H 2.977385 2.540969 3.345591 3.074749 2.740335 14 H 3.545457 2.530579 4.277073 2.380932 2.786995 15 H 4.005954 3.674160 4.929255 3.306688 4.494888 16 H 3.515401 3.682725 4.149007 3.837894 4.466976 6 7 8 9 10 6 C 0.000000 7 C 1.383425 0.000000 8 H 1.089080 2.131893 0.000000 9 H 2.144896 1.087319 2.451829 0.000000 10 H 2.149312 1.084054 3.083584 1.825983 0.000000 11 C 3.217746 3.023575 4.029164 3.814386 2.974782 12 C 2.899926 2.271292 3.588984 2.751776 2.424953 13 H 3.511505 3.680696 4.143727 4.463601 3.838379 14 H 4.005970 3.676623 4.928638 4.497384 3.310873 15 H 3.545253 2.530722 4.277803 2.788393 2.378387 16 H 2.978324 2.539836 3.346742 2.736887 3.072850 11 12 13 14 15 11 C 0.000000 12 C 1.386015 0.000000 13 H 1.084223 2.144293 0.000000 14 H 1.086669 2.146391 1.832940 0.000000 15 H 2.145902 1.086328 3.076113 2.471450 0.000000 16 H 2.144963 1.084086 2.470420 3.076657 1.832372 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.324264 -0.702273 -0.289268 2 6 0 -0.448215 -1.436494 0.489769 3 1 0 -1.872656 -1.211630 -1.080406 4 1 0 -0.128755 -1.068036 1.457599 5 1 0 -0.396434 -2.516944 0.379354 6 6 0 -1.321693 0.705074 -0.289982 7 6 0 -0.444455 1.438060 0.489153 8 1 0 -1.868452 1.215302 -1.081700 9 1 0 -0.389614 2.518161 0.376746 10 1 0 -0.125258 1.070486 1.457748 11 6 0 1.574799 -0.695064 -0.228066 12 6 0 1.577506 0.690948 -0.226575 13 1 0 1.471846 -1.235490 -1.162346 14 1 0 2.073466 -1.239859 0.569041 15 1 0 2.076446 1.231587 0.572722 16 1 0 1.477341 1.234921 -1.158939 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3402341 3.4590367 2.2557249 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9829189408 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\TS 631G OPT guess1_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.000587 0.000111 -0.010597 Ang= 1.22 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.543895821 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000308439 -0.000073452 -0.000129099 2 6 0.000013521 0.000125398 -0.000140373 3 1 0.000021405 0.000023031 0.000010113 4 1 0.000053049 -0.000223117 0.000048670 5 1 -0.000001993 0.000006500 0.000010312 6 6 -0.000183692 -0.000079409 0.000076886 7 6 -0.000141595 0.000117832 -0.000175079 8 1 0.000009436 0.000008525 0.000012033 9 1 -0.000003418 0.000005708 0.000037427 10 1 -0.000037625 0.000026910 0.000005195 11 6 -0.000296839 -0.000110955 0.000125715 12 6 0.000177838 -0.000093043 0.000269818 13 1 -0.000115166 -0.000041067 0.000052795 14 1 0.000108421 0.000239967 -0.000098715 15 1 0.000027483 0.000023361 -0.000082310 16 1 0.000060736 0.000043809 -0.000023388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308439 RMS 0.000117602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000291131 RMS 0.000059235 Search for a saddle point. Step number 28 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 20 21 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02872 0.00146 0.00612 0.01158 0.01280 Eigenvalues --- 0.01441 0.01495 0.01567 0.01877 0.01886 Eigenvalues --- 0.01954 0.02106 0.02331 0.02790 0.03131 Eigenvalues --- 0.03605 0.04240 0.05672 0.06158 0.06209 Eigenvalues --- 0.06991 0.07034 0.07543 0.08917 0.10543 Eigenvalues --- 0.12627 0.12725 0.15823 0.22107 0.23930 Eigenvalues --- 0.27366 0.31073 0.31554 0.32963 0.33545 Eigenvalues --- 0.35240 0.35307 0.36325 0.36339 0.56324 Eigenvalues --- 0.57352 0.62816 Eigenvectors required to have negative eigenvalues: R13 D23 D41 A20 A21 1 -0.26093 -0.25436 0.25162 0.22615 -0.22245 D45 D4 D39 D40 A10 1 -0.21362 0.20073 -0.19758 0.19422 -0.19178 RFO step: Lambda0=9.206995596D-07 Lambda=-2.51927464D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00183036 RMS(Int)= 0.00000302 Iteration 2 RMS(Cart)= 0.00000325 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61400 0.00002 0.00000 -0.00043 -0.00043 2.61357 R2 2.05805 0.00001 0.00000 0.00003 0.00003 2.05808 R3 2.65951 -0.00029 0.00000 -0.00029 -0.00029 2.65921 R4 2.04799 0.00017 0.00000 0.00056 0.00056 2.04855 R5 2.05472 0.00000 0.00000 -0.00002 -0.00002 2.05470 R6 4.80174 -0.00008 0.00000 -0.00180 -0.00179 4.79994 R7 4.58338 -0.00005 0.00000 -0.00092 -0.00092 4.58246 R8 4.49931 -0.00004 0.00000 -0.00277 -0.00278 4.49654 R9 2.61429 -0.00016 0.00000 -0.00070 -0.00070 2.61359 R10 2.05806 0.00001 0.00000 0.00002 0.00002 2.05809 R11 2.05474 -0.00001 0.00000 -0.00001 -0.00001 2.05472 R12 2.04857 0.00004 0.00000 0.00014 0.00014 2.04871 R13 4.79960 -0.00005 0.00000 -0.00003 -0.00003 4.79957 R14 4.58250 -0.00006 0.00000 -0.00135 -0.00135 4.58115 R15 2.61919 0.00020 0.00000 -0.00008 -0.00008 2.61911 R16 2.04888 0.00000 0.00000 -0.00009 -0.00009 2.04879 R17 2.05351 -0.00025 0.00000 -0.00101 -0.00101 2.05249 R18 2.05286 -0.00003 0.00000 -0.00009 -0.00009 2.05278 R19 2.04862 0.00008 0.00000 -0.00005 -0.00005 2.04857 A1 2.07119 0.00001 0.00000 -0.00005 -0.00005 2.07113 A2 2.12930 0.00005 0.00000 0.00056 0.00056 2.12985 A3 2.05810 -0.00004 0.00000 -0.00012 -0.00012 2.05798 A4 2.10502 -0.00001 0.00000 0.00109 0.00109 2.10611 A5 2.09486 0.00001 0.00000 -0.00002 -0.00002 2.09485 A6 1.64125 0.00002 0.00000 0.00125 0.00125 1.64250 A7 1.99818 0.00000 0.00000 -0.00014 -0.00014 1.99804 A8 1.90817 0.00001 0.00000 -0.00250 -0.00250 1.90566 A9 1.54739 -0.00003 0.00000 -0.00108 -0.00109 1.54630 A10 1.20109 -0.00005 0.00000 0.00215 0.00215 1.20324 A11 1.48553 -0.00009 0.00000 0.00311 0.00311 1.48863 A12 2.13023 -0.00001 0.00000 -0.00035 -0.00035 2.12988 A13 2.05776 0.00001 0.00000 0.00017 0.00017 2.05793 A14 2.07093 0.00000 0.00000 0.00025 0.00025 2.07118 A15 2.09448 -0.00001 0.00000 0.00033 0.00033 2.09482 A16 2.10629 0.00000 0.00000 -0.00020 -0.00020 2.10609 A17 1.64283 0.00003 0.00000 -0.00141 -0.00141 1.64142 A18 1.99802 0.00000 0.00000 0.00008 0.00008 1.99810 A19 1.54500 0.00000 0.00000 0.00204 0.00204 1.54704 A20 1.90696 0.00002 0.00000 -0.00091 -0.00091 1.90605 A21 1.20170 -0.00001 0.00000 0.00120 0.00119 1.20289 A22 1.72582 -0.00009 0.00000 0.00094 0.00094 1.72675 A23 2.04378 0.00006 0.00000 -0.00306 -0.00306 2.04071 A24 2.09388 0.00004 0.00000 0.00154 0.00154 2.09543 A25 2.09400 0.00003 0.00000 0.00024 0.00024 2.09424 A26 2.01061 -0.00006 0.00000 -0.00064 -0.00064 2.00997 A27 1.72732 -0.00003 0.00000 -0.00144 -0.00144 1.72588 A28 1.30109 0.00005 0.00000 0.00183 0.00183 1.30292 A29 2.04200 0.00000 0.00000 -0.00005 -0.00005 2.04194 A30 2.09366 0.00004 0.00000 0.00050 0.00050 2.09416 A31 2.09517 0.00001 0.00000 0.00005 0.00005 2.09522 A32 2.01033 -0.00005 0.00000 -0.00052 -0.00052 2.00981 A33 1.10505 -0.00003 0.00000 0.00255 0.00255 1.10760 A34 1.10623 -0.00001 0.00000 0.00062 0.00062 1.10685 D1 -2.80149 -0.00001 0.00000 -0.00115 -0.00115 -2.80264 D2 -0.11509 0.00000 0.00000 0.00118 0.00118 -0.11391 D3 1.46939 -0.00003 0.00000 0.00064 0.00065 1.47004 D4 0.58159 -0.00006 0.00000 -0.00298 -0.00298 0.57861 D5 -3.01519 -0.00005 0.00000 -0.00065 -0.00065 -3.01584 D6 -1.43071 -0.00008 0.00000 -0.00119 -0.00119 -1.43190 D7 -0.00138 0.00002 0.00000 0.00149 0.00149 0.00011 D8 2.90199 0.00004 0.00000 0.00189 0.00189 2.90388 D9 -2.90321 -0.00004 0.00000 -0.00034 -0.00034 -2.90355 D10 0.00016 -0.00002 0.00000 0.00006 0.00006 0.00022 D11 -1.76614 -0.00001 0.00000 0.00138 0.00138 -1.76477 D12 -2.13322 0.00002 0.00000 0.00247 0.00247 -2.13075 D13 1.80697 -0.00002 0.00000 -0.00084 -0.00084 1.80613 D14 1.43989 0.00001 0.00000 0.00025 0.00025 1.44015 D15 0.10327 0.00001 0.00000 0.00176 0.00176 0.10503 D16 -0.26380 0.00004 0.00000 0.00285 0.00285 -0.26095 D17 1.92901 -0.00003 0.00000 -0.00307 -0.00307 1.92594 D18 -0.24305 -0.00003 0.00000 -0.00406 -0.00405 -0.24710 D19 -2.25962 -0.00002 0.00000 -0.00315 -0.00315 -2.26277 D20 2.01670 -0.00003 0.00000 -0.00343 -0.00344 2.01326 D21 -0.25898 -0.00004 0.00000 -0.00422 -0.00422 -0.26320 D22 3.01519 0.00004 0.00000 0.00120 0.00120 3.01638 D23 -0.57979 -0.00001 0.00000 0.00177 0.00177 -0.57802 D24 1.43259 0.00003 0.00000 -0.00038 -0.00038 1.43221 D25 0.11354 0.00002 0.00000 0.00080 0.00080 0.11435 D26 2.80175 -0.00003 0.00000 0.00138 0.00138 2.80312 D27 -1.46906 0.00001 0.00000 -0.00077 -0.00077 -1.46983 D28 1.76557 0.00004 0.00000 -0.00086 -0.00086 1.76471 D29 -1.80591 -0.00001 0.00000 -0.00025 -0.00025 -1.80616 D30 -0.10570 0.00000 0.00000 0.00172 0.00172 -0.10398 D31 -1.92508 -0.00002 0.00000 -0.00296 -0.00296 -1.92804 D32 2.26408 -0.00001 0.00000 -0.00342 -0.00342 2.26066 D33 0.24875 -0.00001 0.00000 -0.00415 -0.00415 0.24460 D34 -2.01245 0.00001 0.00000 -0.00319 -0.00319 -2.01564 D35 2.19828 -0.00004 0.00000 -0.00409 -0.00409 2.19419 D36 0.26496 -0.00001 0.00000 -0.00432 -0.00432 0.26065 D37 -0.00084 -0.00006 0.00000 0.00194 0.00194 0.00111 D38 1.34776 -0.00001 0.00000 0.00327 0.00327 1.35103 D39 -2.24317 -0.00003 0.00000 0.00323 0.00323 -2.23995 D40 2.24171 -0.00003 0.00000 -0.00030 -0.00030 2.24141 D41 -2.69288 0.00002 0.00000 0.00102 0.00102 -2.69186 D42 -0.00062 -0.00001 0.00000 0.00098 0.00098 0.00035 D43 -1.35084 -0.00003 0.00000 0.00242 0.00242 -1.34841 D44 -0.00224 0.00001 0.00000 0.00375 0.00375 0.00151 D45 2.69002 -0.00001 0.00000 0.00370 0.00370 2.69372 D46 0.11424 0.00003 0.00000 0.00185 0.00185 0.11609 D47 -1.97475 0.00007 0.00000 0.00198 0.00198 -1.97276 D48 1.59724 0.00005 0.00000 -0.00081 -0.00080 1.59644 D49 -0.11687 0.00000 0.00000 0.00184 0.00184 -0.11503 D50 1.97382 -0.00004 0.00000 -0.00029 -0.00029 1.97353 D51 -1.59666 -0.00004 0.00000 -0.00009 -0.00009 -1.59675 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.006013 0.001800 NO RMS Displacement 0.001830 0.001200 NO Predicted change in Energy=-7.989914D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.640687 0.697986 0.221174 2 6 0 -1.386445 -0.466686 0.234954 3 1 0 -1.139767 1.635104 -0.021405 4 1 0 -1.029363 -1.345791 0.759183 5 1 0 -2.465856 -0.423068 0.111690 6 6 0 0.766418 0.683362 0.227319 7 6 0 1.487701 -0.496547 0.247382 8 1 0 1.286917 1.609966 -0.010607 9 1 0 2.568882 -0.475265 0.134057 10 1 0 1.107589 -1.368283 0.767892 11 6 0 -0.644580 -1.538099 -1.627293 12 6 0 0.741322 -1.550954 -1.621546 13 1 0 -1.178583 -0.845485 -2.268045 14 1 0 -1.196960 -2.431662 -1.351420 15 1 0 1.274727 -2.455171 -1.342476 16 1 0 1.293128 -0.868178 -2.257558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383043 0.000000 3 H 1.089090 2.131688 0.000000 4 H 2.148848 1.084044 3.083382 0.000000 5 H 2.144759 1.087302 2.451999 1.825973 0.000000 6 C 1.407194 2.440797 2.145046 2.761371 3.418356 7 C 2.440826 2.874328 3.394079 2.705322 3.956567 8 H 2.145014 3.394061 2.426838 3.833305 4.269835 9 H 3.418397 3.956623 4.269884 3.754459 5.035058 10 H 2.761310 2.705014 3.833267 2.137087 3.754136 11 C 2.901193 2.272939 3.590725 2.424935 2.753979 12 C 3.219207 3.024834 4.031119 2.974103 3.816048 13 H 2.977893 2.540019 3.346972 3.071919 2.738366 14 H 3.546433 2.532511 4.279112 2.379464 2.790203 15 H 4.007020 3.677525 4.930047 3.310064 4.498444 16 H 3.512352 3.681564 4.145574 3.837030 4.465581 6 7 8 9 10 6 C 0.000000 7 C 1.383053 0.000000 8 H 1.089092 2.131729 0.000000 9 H 2.144759 1.087312 2.452050 0.000000 10 H 2.148921 1.084130 3.083535 1.826090 0.000000 11 C 3.219532 3.024212 4.031707 3.815534 2.972514 12 C 2.900189 2.271948 3.589458 2.753038 2.424238 13 H 3.513864 3.682146 4.147765 4.466614 3.836249 14 H 4.006326 3.675356 4.929724 4.496187 3.306539 15 H 3.545846 2.531642 4.277775 2.788370 2.379687 16 H 2.976459 2.539821 3.345149 2.738932 3.072112 11 12 13 14 15 11 C 0.000000 12 C 1.385974 0.000000 13 H 1.084176 2.145153 0.000000 14 H 1.086133 2.146056 1.832074 0.000000 15 H 2.146131 1.086282 3.076767 2.471816 0.000000 16 H 2.144933 1.084058 2.471837 3.076704 1.832010 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.323663 -0.702580 -0.289919 2 6 0 -0.448302 -1.437096 0.489206 3 1 0 -1.872133 -1.211747 -1.081150 4 1 0 -0.127277 -1.069130 1.457036 5 1 0 -0.396279 -2.517450 0.378061 6 6 0 -1.322407 0.704614 -0.289581 7 6 0 -0.445664 1.437231 0.489797 8 1 0 -1.870159 1.215091 -1.080469 9 1 0 -0.392131 2.517606 0.379475 10 1 0 -0.124749 1.067956 1.457262 11 6 0 1.576832 -0.693910 -0.226868 12 6 0 1.577096 0.692064 -0.227778 13 1 0 1.473830 -1.237559 -1.159216 14 1 0 2.074905 -1.236401 0.571450 15 1 0 2.076671 1.235413 0.569220 16 1 0 1.473969 1.234277 -1.160812 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3407944 3.4570753 2.2549474 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9725779908 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\TS 631G OPT guess1_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000053 0.000000 -0.000328 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.543896443 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014284 -0.000044979 -0.000015616 2 6 -0.000014402 -0.000002504 0.000020533 3 1 0.000003192 0.000000722 -0.000005103 4 1 0.000015120 0.000016014 -0.000006668 5 1 -0.000005743 0.000004304 -0.000003092 6 6 0.000007443 -0.000008714 0.000025556 7 6 -0.000015488 -0.000051253 0.000029121 8 1 0.000004130 -0.000005351 -0.000001278 9 1 -0.000002085 -0.000001391 -0.000005373 10 1 0.000024000 0.000077409 -0.000009749 11 6 0.000071780 0.000090552 -0.000016578 12 6 -0.000069201 -0.000068004 0.000000810 13 1 0.000001608 0.000016957 0.000002500 14 1 -0.000047856 -0.000088678 0.000017538 15 1 -0.000003359 0.000002150 0.000026056 16 1 0.000045145 0.000062766 -0.000058654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090552 RMS 0.000035027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094974 RMS 0.000016083 Search for a saddle point. Step number 29 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 20 21 22 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02984 0.00165 0.00629 0.01162 0.01280 Eigenvalues --- 0.01431 0.01502 0.01561 0.01861 0.01895 Eigenvalues --- 0.01949 0.02103 0.02367 0.02745 0.03140 Eigenvalues --- 0.03585 0.04221 0.05656 0.06149 0.06215 Eigenvalues --- 0.07000 0.07065 0.07573 0.08929 0.10573 Eigenvalues --- 0.12629 0.12729 0.15820 0.22175 0.24015 Eigenvalues --- 0.27556 0.31137 0.31639 0.33027 0.33547 Eigenvalues --- 0.35240 0.35311 0.36326 0.36339 0.56337 Eigenvalues --- 0.57351 0.62820 Eigenvectors required to have negative eigenvalues: R13 D41 D23 A21 A20 1 -0.27305 0.25286 -0.24178 -0.21888 0.21765 D45 D4 D40 A10 D39 1 -0.21005 0.20684 0.20317 -0.19126 -0.19098 RFO step: Lambda0=6.039750722D-09 Lambda=-2.37041137D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00073998 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61357 -0.00003 0.00000 0.00004 0.00004 2.61361 R2 2.05808 0.00000 0.00000 0.00001 0.00001 2.05809 R3 2.65921 0.00001 0.00000 -0.00004 -0.00004 2.65917 R4 2.04855 -0.00002 0.00000 0.00007 0.00007 2.04862 R5 2.05470 0.00001 0.00000 0.00001 0.00001 2.05472 R6 4.79994 0.00000 0.00000 0.00046 0.00046 4.80040 R7 4.58246 0.00000 0.00000 0.00028 0.00028 4.58274 R8 4.49654 0.00001 0.00000 0.00110 0.00110 4.49763 R9 2.61359 -0.00002 0.00000 -0.00004 -0.00004 2.61356 R10 2.05809 0.00000 0.00000 0.00000 0.00000 2.05808 R11 2.05472 0.00000 0.00000 -0.00001 -0.00001 2.05471 R12 2.04871 -0.00006 0.00000 -0.00031 -0.00031 2.04840 R13 4.79957 0.00002 0.00000 0.00018 0.00018 4.79975 R14 4.58115 0.00000 0.00000 0.00071 0.00071 4.58186 R15 2.61911 -0.00002 0.00000 0.00000 0.00000 2.61911 R16 2.04879 0.00001 0.00000 0.00002 0.00002 2.04882 R17 2.05249 0.00009 0.00000 0.00025 0.00025 2.05275 R18 2.05278 0.00000 0.00000 -0.00001 -0.00001 2.05277 R19 2.04857 0.00007 0.00000 0.00032 0.00032 2.04889 A1 2.07113 0.00000 0.00000 -0.00002 -0.00002 2.07112 A2 2.12985 0.00002 0.00000 0.00008 0.00008 2.12993 A3 2.05798 -0.00001 0.00000 -0.00010 -0.00010 2.05788 A4 2.10611 -0.00001 0.00000 -0.00017 -0.00017 2.10594 A5 2.09485 0.00000 0.00000 -0.00006 -0.00006 2.09479 A6 1.64250 -0.00001 0.00000 -0.00065 -0.00065 1.64185 A7 1.99804 0.00001 0.00000 0.00010 0.00010 1.99814 A8 1.90566 0.00001 0.00000 0.00066 0.00066 1.90632 A9 1.54630 0.00000 0.00000 0.00033 0.00033 1.54663 A10 1.20324 0.00000 0.00000 -0.00059 -0.00059 1.20265 A11 1.48863 0.00001 0.00000 -0.00103 -0.00103 1.48760 A12 2.12988 0.00000 0.00000 -0.00005 -0.00005 2.12983 A13 2.05793 0.00001 0.00000 0.00002 0.00002 2.05795 A14 2.07118 -0.00001 0.00000 -0.00003 -0.00003 2.07115 A15 2.09482 0.00001 0.00000 0.00005 0.00005 2.09487 A16 2.10609 -0.00001 0.00000 -0.00025 -0.00025 2.10584 A17 1.64142 -0.00001 0.00000 0.00068 0.00068 1.64211 A18 1.99810 0.00000 0.00000 0.00012 0.00012 1.99822 A19 1.54704 -0.00001 0.00000 -0.00054 -0.00054 1.54650 A20 1.90605 0.00003 0.00000 0.00002 0.00002 1.90607 A21 1.20289 0.00000 0.00000 0.00006 0.00006 1.20295 A22 1.72675 0.00000 0.00000 -0.00054 -0.00054 1.72622 A23 2.04071 0.00000 0.00000 0.00087 0.00087 2.04158 A24 2.09543 0.00000 0.00000 -0.00003 -0.00003 2.09539 A25 2.09424 -0.00001 0.00000 -0.00013 -0.00013 2.09411 A26 2.00997 0.00001 0.00000 -0.00015 -0.00015 2.00982 A27 1.72588 0.00001 0.00000 0.00051 0.00051 1.72639 A28 1.30292 0.00000 0.00000 -0.00054 -0.00054 1.30238 A29 2.04194 -0.00002 0.00000 -0.00062 -0.00062 2.04132 A30 2.09416 -0.00001 0.00000 0.00002 0.00002 2.09418 A31 2.09522 0.00000 0.00000 0.00007 0.00007 2.09529 A32 2.00981 0.00001 0.00000 0.00017 0.00017 2.00998 A33 1.10760 0.00000 0.00000 -0.00066 -0.00066 1.10694 A34 1.10685 -0.00001 0.00000 0.00028 0.00028 1.10713 D1 -2.80264 0.00000 0.00000 -0.00007 -0.00007 -2.80271 D2 -0.11391 0.00000 0.00000 -0.00037 -0.00037 -0.11428 D3 1.47004 0.00000 0.00000 -0.00037 -0.00037 1.46967 D4 0.57861 0.00000 0.00000 0.00011 0.00012 0.57873 D5 -3.01584 0.00000 0.00000 -0.00018 -0.00018 -3.01603 D6 -1.43190 -0.00001 0.00000 -0.00018 -0.00018 -1.43208 D7 0.00011 0.00001 0.00000 -0.00002 -0.00002 0.00008 D8 2.90388 0.00000 0.00000 -0.00030 -0.00030 2.90358 D9 -2.90355 0.00000 0.00000 0.00015 0.00015 -2.90340 D10 0.00022 0.00000 0.00000 -0.00013 -0.00013 0.00009 D11 -1.76477 0.00001 0.00000 -0.00012 -0.00012 -1.76488 D12 -2.13075 0.00000 0.00000 -0.00054 -0.00054 -2.13129 D13 1.80613 0.00001 0.00000 0.00020 0.00020 1.80633 D14 1.44015 -0.00001 0.00000 -0.00023 -0.00023 1.43992 D15 0.10503 0.00000 0.00000 -0.00056 -0.00056 0.10447 D16 -0.26095 -0.00002 0.00000 -0.00098 -0.00098 -0.26194 D17 1.92594 -0.00001 0.00000 0.00102 0.00102 1.92696 D18 -0.24710 0.00000 0.00000 0.00130 0.00130 -0.24581 D19 -2.26277 -0.00001 0.00000 0.00098 0.00098 -2.26179 D20 2.01326 0.00001 0.00000 0.00143 0.00143 2.01470 D21 -0.26320 0.00000 0.00000 0.00135 0.00135 -0.26185 D22 3.01638 -0.00001 0.00000 -0.00038 -0.00038 3.01601 D23 -0.57802 -0.00001 0.00000 -0.00055 -0.00055 -0.57858 D24 1.43221 0.00001 0.00000 -0.00015 -0.00015 1.43206 D25 0.11435 0.00000 0.00000 -0.00011 -0.00011 0.11424 D26 2.80312 -0.00001 0.00000 -0.00028 -0.00028 2.80284 D27 -1.46983 0.00001 0.00000 0.00013 0.00012 -1.46971 D28 1.76471 0.00000 0.00000 0.00020 0.00020 1.76492 D29 -1.80616 -0.00001 0.00000 0.00003 0.00003 -1.80614 D30 -0.10398 0.00000 0.00000 -0.00055 -0.00055 -0.10453 D31 -1.92804 0.00001 0.00000 0.00124 0.00124 -1.92680 D32 2.26066 0.00000 0.00000 0.00122 0.00122 2.26188 D33 0.24460 0.00000 0.00000 0.00129 0.00129 0.24589 D34 -2.01564 -0.00001 0.00000 0.00120 0.00120 -2.01444 D35 2.19419 0.00000 0.00000 0.00131 0.00131 2.19550 D36 0.26065 -0.00001 0.00000 0.00129 0.00129 0.26194 D37 0.00111 -0.00001 0.00000 -0.00131 -0.00131 -0.00021 D38 1.35103 -0.00001 0.00000 -0.00166 -0.00166 1.34937 D39 -2.23995 0.00000 0.00000 -0.00096 -0.00096 -2.24091 D40 2.24141 -0.00001 0.00000 -0.00064 -0.00064 2.24076 D41 -2.69186 -0.00001 0.00000 -0.00099 -0.00099 -2.69284 D42 0.00035 0.00000 0.00000 -0.00029 -0.00029 0.00006 D43 -1.34841 -0.00001 0.00000 -0.00147 -0.00147 -1.34988 D44 0.00151 -0.00001 0.00000 -0.00181 -0.00181 -0.00030 D45 2.69372 0.00001 0.00000 -0.00112 -0.00112 2.69260 D46 0.11609 0.00000 0.00000 -0.00058 -0.00058 0.11551 D47 -1.97276 -0.00001 0.00000 -0.00059 -0.00059 -1.97335 D48 1.59644 0.00000 0.00000 0.00019 0.00019 1.59663 D49 -0.11503 0.00001 0.00000 -0.00053 -0.00052 -0.11555 D50 1.97353 0.00000 0.00000 -0.00031 -0.00031 1.97322 D51 -1.59675 0.00001 0.00000 0.00031 0.00031 -1.59644 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002432 0.001800 NO RMS Displacement 0.000740 0.001200 YES Predicted change in Energy=-1.155197D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.640778 0.697650 0.221300 2 6 0 -1.386233 -0.467241 0.235030 3 1 0 -1.140106 1.634626 -0.021345 4 1 0 -1.028773 -1.346202 0.759323 5 1 0 -2.465687 -0.423825 0.112000 6 6 0 0.766311 0.683516 0.227356 7 6 0 1.487940 -0.496161 0.247307 8 1 0 1.286491 1.610238 -0.010805 9 1 0 2.569066 -0.474630 0.133568 10 1 0 1.108197 -1.367612 0.768215 11 6 0 -0.644752 -1.537331 -1.627522 12 6 0 0.741137 -1.551510 -1.621390 13 1 0 -1.177890 -0.844199 -2.268453 14 1 0 -1.198013 -2.430766 -1.352475 15 1 0 1.273615 -2.455946 -1.341272 16 1 0 1.293919 -0.869382 -2.257535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383063 0.000000 3 H 1.089095 2.131701 0.000000 4 H 2.148800 1.084082 3.083370 0.000000 5 H 2.144749 1.087309 2.451972 1.826069 0.000000 6 C 1.407173 2.440850 2.144968 2.761353 3.418381 7 C 2.440758 2.874346 3.393973 2.705286 3.956603 8 H 2.145007 3.394085 2.426743 3.833286 4.269817 9 H 3.418337 3.956607 4.269767 3.754417 5.035055 10 H 2.761040 2.705021 3.832976 2.137096 3.754198 11 C 2.900569 2.272441 3.589776 2.425084 2.753477 12 C 3.219304 3.024506 4.031214 2.973639 3.815762 13 H 2.977357 2.540262 3.345967 3.072730 2.738922 14 H 3.546022 2.532001 4.278162 2.380045 2.789175 15 H 4.006457 3.676203 4.929608 3.308326 4.497099 16 H 3.513298 3.682094 4.146695 3.837146 4.466302 6 7 8 9 10 6 C 0.000000 7 C 1.383035 0.000000 8 H 1.089092 2.131694 0.000000 9 H 2.144766 1.087305 2.452043 0.000000 10 H 2.148614 1.083964 3.083221 1.826015 0.000000 11 C 3.219292 3.024467 4.031212 3.815678 2.973415 12 C 2.900662 2.272335 3.589992 2.753338 2.424616 13 H 3.513246 3.681961 4.146615 4.466090 3.836862 14 H 4.006644 3.676459 4.929763 4.497297 3.308509 15 H 3.546009 2.531853 4.278337 2.789079 2.379448 16 H 2.977339 2.539916 3.346097 2.738467 3.072116 11 12 13 14 15 11 C 0.000000 12 C 1.385976 0.000000 13 H 1.084186 2.145145 0.000000 14 H 1.086267 2.146092 1.832107 0.000000 15 H 2.146142 1.086280 3.076893 2.471782 0.000000 16 H 2.145115 1.084227 2.471962 3.076814 1.832249 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.322993 -0.703549 -0.289749 2 6 0 -0.447008 -1.437177 0.489548 3 1 0 -1.870893 -1.213325 -1.080990 4 1 0 -0.126472 -1.068629 1.457361 5 1 0 -0.394242 -2.517534 0.378704 6 6 0 -1.323004 0.703624 -0.289780 7 6 0 -0.446932 1.437169 0.489446 8 1 0 -1.870965 1.213418 -1.080963 9 1 0 -0.394039 2.517522 0.378667 10 1 0 -0.126331 1.068467 1.457047 11 6 0 1.576887 -0.693008 -0.227426 12 6 0 1.576962 0.692968 -0.227161 13 1 0 1.474058 -1.235856 -1.160272 14 1 0 2.075704 -1.236057 0.570231 15 1 0 2.075582 1.235725 0.570834 16 1 0 1.474125 1.236106 -1.159885 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3407277 3.4572127 2.2550177 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9733480652 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\TS 631G OPT guess1_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000023 0.000024 -0.000340 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.543896531 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022926 -0.000004508 -0.000007504 2 6 0.000011088 -0.000011967 0.000016601 3 1 -0.000001977 -0.000001417 0.000002443 4 1 -0.000005609 0.000024505 -0.000024169 5 1 0.000000760 -0.000003005 -0.000001196 6 6 0.000010985 -0.000000920 -0.000013018 7 6 0.000016936 0.000022172 -0.000004776 8 1 -0.000002441 0.000001284 -0.000000562 9 1 0.000001633 -0.000002031 0.000001377 10 1 -0.000008400 -0.000036906 0.000023047 11 6 0.000009025 -0.000013428 0.000001386 12 6 -0.000000769 0.000033282 -0.000020937 13 1 0.000006515 0.000019473 0.000004520 14 1 -0.000005070 -0.000009972 0.000012658 15 1 -0.000000381 -0.000002609 -0.000006250 16 1 -0.000009369 -0.000013953 0.000016381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036906 RMS 0.000013378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029856 RMS 0.000006428 Search for a saddle point. Step number 30 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 20 21 22 23 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03048 0.00113 0.00635 0.01168 0.01257 Eigenvalues --- 0.01419 0.01504 0.01547 0.01855 0.01906 Eigenvalues --- 0.01939 0.02096 0.02404 0.02707 0.03232 Eigenvalues --- 0.03611 0.04319 0.05561 0.06156 0.06218 Eigenvalues --- 0.06996 0.07085 0.07593 0.08935 0.10580 Eigenvalues --- 0.12630 0.12729 0.15850 0.22208 0.24180 Eigenvalues --- 0.27670 0.31181 0.31724 0.33090 0.33548 Eigenvalues --- 0.35240 0.35315 0.36326 0.36340 0.56351 Eigenvalues --- 0.57355 0.62800 Eigenvectors required to have negative eigenvalues: R13 D41 D23 A21 A20 1 0.27646 -0.25392 0.24181 0.21788 -0.21722 D4 D40 D45 A23 A10 1 -0.20871 -0.20512 0.20454 -0.18779 0.18659 RFO step: Lambda0=1.243483663D-09 Lambda=-4.10515527D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012883 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61361 -0.00001 0.00000 -0.00002 -0.00002 2.61359 R2 2.05809 0.00000 0.00000 -0.00001 -0.00001 2.05809 R3 2.65917 0.00002 0.00000 0.00003 0.00003 2.65920 R4 2.04862 -0.00002 0.00000 -0.00011 -0.00011 2.04851 R5 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R6 4.80040 -0.00001 0.00000 -0.00022 -0.00022 4.80018 R7 4.58274 -0.00001 0.00000 -0.00011 -0.00011 4.58263 R8 4.49763 0.00000 0.00000 0.00014 0.00014 4.49777 R9 2.61356 0.00001 0.00000 0.00006 0.00006 2.61361 R10 2.05808 0.00000 0.00000 0.00000 0.00000 2.05809 R11 2.05471 0.00000 0.00000 0.00001 0.00001 2.05471 R12 2.04840 0.00003 0.00000 0.00018 0.00018 2.04857 R13 4.79975 -0.00001 0.00000 -0.00018 -0.00018 4.79957 R14 4.58186 0.00001 0.00000 0.00018 0.00018 4.58204 R15 2.61911 -0.00001 0.00000 0.00000 0.00000 2.61912 R16 2.04882 0.00001 0.00000 0.00003 0.00003 2.04885 R17 2.05275 0.00001 0.00000 0.00004 0.00004 2.05278 R18 2.05277 0.00000 0.00000 0.00001 0.00001 2.05278 R19 2.04889 -0.00002 0.00000 -0.00012 -0.00012 2.04878 A1 2.07112 0.00000 0.00000 0.00004 0.00004 2.07116 A2 2.12993 0.00000 0.00000 -0.00011 -0.00011 2.12982 A3 2.05788 0.00000 0.00000 0.00007 0.00007 2.05795 A4 2.10594 0.00000 0.00000 -0.00004 -0.00004 2.10591 A5 2.09479 0.00000 0.00000 0.00006 0.00006 2.09485 A6 1.64185 -0.00001 0.00000 -0.00021 -0.00021 1.64164 A7 1.99814 0.00000 0.00000 -0.00001 -0.00001 1.99813 A8 1.90632 0.00001 0.00000 0.00014 0.00014 1.90647 A9 1.54663 0.00000 0.00000 0.00006 0.00006 1.54669 A10 1.20265 0.00000 0.00000 -0.00006 -0.00006 1.20259 A11 1.48760 0.00000 0.00000 -0.00013 -0.00013 1.48747 A12 2.12983 0.00000 0.00000 0.00006 0.00006 2.12990 A13 2.05795 0.00000 0.00000 -0.00004 -0.00004 2.05791 A14 2.07115 0.00000 0.00000 -0.00001 -0.00001 2.07114 A15 2.09487 0.00000 0.00000 -0.00005 -0.00005 2.09482 A16 2.10584 0.00000 0.00000 0.00017 0.00017 2.10601 A17 1.64211 -0.00001 0.00000 -0.00012 -0.00012 1.64199 A18 1.99822 0.00000 0.00000 -0.00012 -0.00012 1.99810 A19 1.54650 0.00000 0.00000 0.00000 0.00000 1.54650 A20 1.90607 0.00000 0.00000 0.00011 0.00011 1.90618 A21 1.20295 -0.00001 0.00000 -0.00018 -0.00018 1.20277 A22 1.72622 0.00001 0.00000 -0.00003 -0.00003 1.72619 A23 2.04158 -0.00001 0.00000 0.00002 0.00002 2.04161 A24 2.09539 0.00000 0.00000 -0.00022 -0.00022 2.09518 A25 2.09411 0.00000 0.00000 0.00007 0.00007 2.09418 A26 2.00982 0.00001 0.00000 0.00014 0.00014 2.00996 A27 1.72639 0.00000 0.00000 0.00003 0.00003 1.72642 A28 1.30238 0.00000 0.00000 0.00004 0.00004 1.30242 A29 2.04132 0.00001 0.00000 0.00003 0.00003 2.04135 A30 2.09418 0.00000 0.00000 -0.00005 -0.00005 2.09413 A31 2.09529 0.00000 0.00000 0.00008 0.00008 2.09537 A32 2.00998 0.00000 0.00000 -0.00008 -0.00008 2.00990 A33 1.10694 0.00000 0.00000 -0.00002 -0.00002 1.10692 A34 1.10713 0.00000 0.00000 -0.00002 -0.00002 1.10711 D1 -2.80271 0.00000 0.00000 0.00000 0.00000 -2.80271 D2 -0.11428 0.00000 0.00000 0.00003 0.00003 -0.11425 D3 1.46967 0.00000 0.00000 -0.00002 -0.00002 1.46965 D4 0.57873 0.00000 0.00000 0.00000 0.00000 0.57873 D5 -3.01603 0.00000 0.00000 0.00004 0.00004 -3.01599 D6 -1.43208 0.00000 0.00000 -0.00001 -0.00001 -1.43209 D7 0.00008 0.00000 0.00000 -0.00010 -0.00010 -0.00002 D8 2.90358 0.00000 0.00000 -0.00004 -0.00004 2.90354 D9 -2.90340 0.00000 0.00000 -0.00009 -0.00009 -2.90349 D10 0.00009 0.00000 0.00000 -0.00003 -0.00003 0.00007 D11 -1.76488 0.00000 0.00000 0.00003 0.00003 -1.76485 D12 -2.13129 0.00000 0.00000 -0.00005 -0.00005 -2.13134 D13 1.80633 0.00000 0.00000 -0.00002 -0.00002 1.80631 D14 1.43992 0.00000 0.00000 -0.00009 -0.00009 1.43983 D15 0.10447 0.00000 0.00000 -0.00016 -0.00016 0.10431 D16 -0.26194 0.00000 0.00000 -0.00023 -0.00023 -0.26217 D17 1.92696 0.00001 0.00000 0.00030 0.00030 1.92726 D18 -0.24581 0.00000 0.00000 0.00039 0.00039 -0.24541 D19 -2.26179 0.00001 0.00000 0.00036 0.00036 -2.26143 D20 2.01470 0.00000 0.00000 0.00015 0.00015 2.01484 D21 -0.26185 0.00001 0.00000 0.00043 0.00043 -0.26142 D22 3.01601 0.00000 0.00000 0.00007 0.00007 3.01608 D23 -0.57858 0.00001 0.00000 0.00002 0.00002 -0.57855 D24 1.43206 0.00000 0.00000 0.00014 0.00014 1.43220 D25 0.11424 0.00000 0.00000 0.00001 0.00001 0.11425 D26 2.80284 0.00001 0.00000 -0.00004 -0.00004 2.80281 D27 -1.46971 0.00000 0.00000 0.00008 0.00008 -1.46963 D28 1.76492 -0.00001 0.00000 -0.00008 -0.00008 1.76483 D29 -1.80614 0.00000 0.00000 -0.00011 -0.00011 -1.80625 D30 -0.10453 0.00000 0.00000 -0.00011 -0.00011 -0.10464 D31 -1.92680 0.00000 0.00000 0.00010 0.00010 -1.92671 D32 2.26188 0.00000 0.00000 0.00015 0.00015 2.26203 D33 0.24589 0.00000 0.00000 0.00026 0.00026 0.24615 D34 -2.01444 0.00000 0.00000 0.00013 0.00013 -2.01431 D35 2.19550 0.00000 0.00000 0.00019 0.00019 2.19569 D36 0.26194 0.00000 0.00000 0.00027 0.00027 0.26221 D37 -0.00021 0.00001 0.00000 0.00009 0.00009 -0.00012 D38 1.34937 0.00001 0.00000 0.00014 0.00014 1.34951 D39 -2.24091 0.00000 0.00000 -0.00003 -0.00003 -2.24093 D40 2.24076 0.00001 0.00000 -0.00004 -0.00004 2.24072 D41 -2.69284 0.00000 0.00000 0.00001 0.00001 -2.69283 D42 0.00006 0.00000 0.00000 -0.00016 -0.00016 -0.00010 D43 -1.34988 0.00001 0.00000 -0.00003 -0.00003 -1.34991 D44 -0.00030 0.00000 0.00000 0.00002 0.00002 -0.00028 D45 2.69260 0.00000 0.00000 -0.00015 -0.00015 2.69246 D46 0.11551 0.00000 0.00000 -0.00019 -0.00019 0.11532 D47 -1.97335 0.00000 0.00000 0.00002 0.00002 -1.97333 D48 1.59663 0.00000 0.00000 0.00002 0.00002 1.59665 D49 -0.11555 0.00000 0.00000 -0.00012 -0.00012 -0.11568 D50 1.97322 0.00000 0.00000 0.00002 0.00002 1.97323 D51 -1.59644 0.00000 0.00000 -0.00014 -0.00014 -1.59658 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000577 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-1.990450D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3831 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0891 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4072 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0841 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0873 -DE/DX = 0.0 ! ! R6 R(2,13) 2.5403 -DE/DX = 0.0 ! ! R7 R(4,11) 2.4251 -DE/DX = 0.0 ! ! R8 R(4,14) 2.38 -DE/DX = 0.0 ! ! R9 R(6,7) 1.383 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0891 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0873 -DE/DX = 0.0 ! ! R12 R(7,10) 1.084 -DE/DX = 0.0 ! ! R13 R(7,16) 2.5399 -DE/DX = 0.0 ! ! R14 R(10,12) 2.4246 -DE/DX = 0.0 ! ! R15 R(11,12) 1.386 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0842 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0863 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0863 -DE/DX = 0.0 ! ! R19 R(12,16) 1.0842 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.6663 -DE/DX = 0.0 ! ! A2 A(2,1,6) 122.0362 -DE/DX = 0.0 ! ! A3 A(3,1,6) 117.908 -DE/DX = 0.0 ! ! A4 A(1,2,4) 120.6616 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.0226 -DE/DX = 0.0 ! ! A6 A(1,2,13) 94.0712 -DE/DX = 0.0 ! ! A7 A(4,2,5) 114.4847 -DE/DX = 0.0 ! ! A8 A(4,2,13) 109.2243 -DE/DX = 0.0 ! ! A9 A(5,2,13) 88.6154 -DE/DX = 0.0 ! ! A10 A(2,4,11) 68.9067 -DE/DX = 0.0 ! ! A11 A(2,4,14) 85.2333 -DE/DX = 0.0 ! ! A12 A(1,6,7) 122.0305 -DE/DX = 0.0 ! ! A13 A(1,6,8) 117.9117 -DE/DX = 0.0 ! ! A14 A(7,6,8) 118.6683 -DE/DX = 0.0 ! ! A15 A(6,7,9) 120.027 -DE/DX = 0.0 ! ! A16 A(6,7,10) 120.6558 -DE/DX = 0.0 ! ! A17 A(6,7,16) 94.0859 -DE/DX = 0.0 ! ! A18 A(9,7,10) 114.4895 -DE/DX = 0.0 ! ! A19 A(9,7,16) 88.6077 -DE/DX = 0.0 ! ! A20 A(10,7,16) 109.2097 -DE/DX = 0.0 ! ! A21 A(7,10,12) 68.9239 -DE/DX = 0.0 ! ! A22 A(4,11,12) 98.9049 -DE/DX = 0.0 ! ! A23 A(4,11,13) 116.974 -DE/DX = 0.0 ! ! A24 A(12,11,13) 120.0573 -DE/DX = 0.0 ! ! A25 A(12,11,14) 119.9839 -DE/DX = 0.0 ! ! A26 A(13,11,14) 115.154 -DE/DX = 0.0 ! ! A27 A(10,12,11) 98.9147 -DE/DX = 0.0 ! ! A28 A(10,12,15) 74.6209 -DE/DX = 0.0 ! ! A29 A(10,12,16) 116.959 -DE/DX = 0.0 ! ! A30 A(11,12,15) 119.9876 -DE/DX = 0.0 ! ! A31 A(11,12,16) 120.0513 -DE/DX = 0.0 ! ! A32 A(15,12,16) 115.1635 -DE/DX = 0.0 ! ! A33 A(2,13,11) 63.4228 -DE/DX = 0.0 ! ! A34 A(7,16,12) 63.4338 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -160.5835 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -6.5477 -DE/DX = 0.0 ! ! D3 D(3,1,2,13) 84.2059 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 33.1585 -DE/DX = 0.0 ! ! D5 D(6,1,2,5) -172.8057 -DE/DX = 0.0 ! ! D6 D(6,1,2,13) -82.0521 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 0.0046 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 166.3627 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -166.3528 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) 0.0053 -DE/DX = 0.0 ! ! D11 D(1,2,4,11) -101.1204 -DE/DX = 0.0 ! ! D12 D(1,2,4,14) -122.1141 -DE/DX = 0.0 ! ! D13 D(5,2,4,11) 103.495 -DE/DX = 0.0 ! ! D14 D(5,2,4,14) 82.5013 -DE/DX = 0.0 ! ! D15 D(13,2,4,11) 5.9858 -DE/DX = 0.0 ! ! D16 D(13,2,4,14) -15.0079 -DE/DX = 0.0 ! ! D17 D(1,2,13,11) 110.4068 -DE/DX = 0.0 ! ! D18 D(4,2,13,11) -14.0837 -DE/DX = 0.0 ! ! D19 D(5,2,13,11) -129.591 -DE/DX = 0.0 ! ! D20 D(2,4,11,12) 115.4336 -DE/DX = 0.0 ! ! D21 D(2,4,11,13) -15.003 -DE/DX = 0.0 ! ! D22 D(1,6,7,9) 172.8044 -DE/DX = 0.0 ! ! D23 D(1,6,7,10) -33.1501 -DE/DX = 0.0 ! ! D24 D(1,6,7,16) 82.0508 -DE/DX = 0.0 ! ! D25 D(8,6,7,9) 6.5456 -DE/DX = 0.0 ! ! D26 D(8,6,7,10) 160.591 -DE/DX = 0.0 ! ! D27 D(8,6,7,16) -84.208 -DE/DX = 0.0 ! ! D28 D(6,7,10,12) 101.1222 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) -103.484 -DE/DX = 0.0 ! ! D30 D(16,7,10,12) -5.9891 -DE/DX = 0.0 ! ! D31 D(6,7,16,12) -110.3976 -DE/DX = 0.0 ! ! D32 D(9,7,16,12) 129.5962 -DE/DX = 0.0 ! ! D33 D(10,7,16,12) 14.0887 -DE/DX = 0.0 ! ! D34 D(7,10,12,11) -115.419 -DE/DX = 0.0 ! ! D35 D(7,10,12,15) 125.7931 -DE/DX = 0.0 ! ! D36 D(7,10,12,16) 15.0082 -DE/DX = 0.0 ! ! D37 D(4,11,12,10) -0.0118 -DE/DX = 0.0 ! ! D38 D(4,11,12,15) 77.3132 -DE/DX = 0.0 ! ! D39 D(4,11,12,16) -128.3947 -DE/DX = 0.0 ! ! D40 D(13,11,12,10) 128.3864 -DE/DX = 0.0 ! ! D41 D(13,11,12,15) -154.2886 -DE/DX = 0.0 ! ! D42 D(13,11,12,16) 0.0035 -DE/DX = 0.0 ! ! D43 D(14,11,12,10) -77.3424 -DE/DX = 0.0 ! ! D44 D(14,11,12,15) -0.0174 -DE/DX = 0.0 ! ! D45 D(14,11,12,16) 154.2747 -DE/DX = 0.0 ! ! D46 D(4,11,13,2) 6.6181 -DE/DX = 0.0 ! ! D47 D(12,11,13,2) -113.0648 -DE/DX = 0.0 ! ! D48 D(14,11,13,2) 91.4801 -DE/DX = 0.0 ! ! D49 D(10,12,16,7) -6.6207 -DE/DX = 0.0 ! ! D50 D(11,12,16,7) 113.0569 -DE/DX = 0.0 ! ! D51 D(15,12,16,7) -91.4692 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.640778 0.697650 0.221300 2 6 0 -1.386233 -0.467241 0.235030 3 1 0 -1.140106 1.634626 -0.021345 4 1 0 -1.028773 -1.346202 0.759323 5 1 0 -2.465687 -0.423825 0.112000 6 6 0 0.766311 0.683516 0.227356 7 6 0 1.487940 -0.496161 0.247307 8 1 0 1.286491 1.610238 -0.010805 9 1 0 2.569066 -0.474630 0.133568 10 1 0 1.108197 -1.367612 0.768215 11 6 0 -0.644752 -1.537331 -1.627522 12 6 0 0.741137 -1.551510 -1.621390 13 1 0 -1.177890 -0.844199 -2.268453 14 1 0 -1.198013 -2.430766 -1.352475 15 1 0 1.273615 -2.455946 -1.341272 16 1 0 1.293919 -0.869382 -2.257535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383063 0.000000 3 H 1.089095 2.131701 0.000000 4 H 2.148800 1.084082 3.083370 0.000000 5 H 2.144749 1.087309 2.451972 1.826069 0.000000 6 C 1.407173 2.440850 2.144968 2.761353 3.418381 7 C 2.440758 2.874346 3.393973 2.705286 3.956603 8 H 2.145007 3.394085 2.426743 3.833286 4.269817 9 H 3.418337 3.956607 4.269767 3.754417 5.035055 10 H 2.761040 2.705021 3.832976 2.137096 3.754198 11 C 2.900569 2.272441 3.589776 2.425084 2.753477 12 C 3.219304 3.024506 4.031214 2.973639 3.815762 13 H 2.977357 2.540262 3.345967 3.072730 2.738922 14 H 3.546022 2.532001 4.278162 2.380045 2.789175 15 H 4.006457 3.676203 4.929608 3.308326 4.497099 16 H 3.513298 3.682094 4.146695 3.837146 4.466302 6 7 8 9 10 6 C 0.000000 7 C 1.383035 0.000000 8 H 1.089092 2.131694 0.000000 9 H 2.144766 1.087305 2.452043 0.000000 10 H 2.148614 1.083964 3.083221 1.826015 0.000000 11 C 3.219292 3.024467 4.031212 3.815678 2.973415 12 C 2.900662 2.272335 3.589992 2.753338 2.424616 13 H 3.513246 3.681961 4.146615 4.466090 3.836862 14 H 4.006644 3.676459 4.929763 4.497297 3.308509 15 H 3.546009 2.531853 4.278337 2.789079 2.379448 16 H 2.977339 2.539916 3.346097 2.738467 3.072116 11 12 13 14 15 11 C 0.000000 12 C 1.385976 0.000000 13 H 1.084186 2.145145 0.000000 14 H 1.086267 2.146092 1.832107 0.000000 15 H 2.146142 1.086280 3.076893 2.471782 0.000000 16 H 2.145115 1.084227 2.471962 3.076814 1.832249 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.322993 -0.703549 -0.289749 2 6 0 -0.447008 -1.437177 0.489548 3 1 0 -1.870893 -1.213325 -1.080990 4 1 0 -0.126472 -1.068629 1.457361 5 1 0 -0.394242 -2.517534 0.378704 6 6 0 -1.323004 0.703624 -0.289780 7 6 0 -0.446932 1.437169 0.489446 8 1 0 -1.870965 1.213418 -1.080963 9 1 0 -0.394039 2.517522 0.378667 10 1 0 -0.126331 1.068467 1.457047 11 6 0 1.576887 -0.693008 -0.227426 12 6 0 1.576962 0.692968 -0.227161 13 1 0 1.474058 -1.235856 -1.160272 14 1 0 2.075704 -1.236057 0.570231 15 1 0 2.075582 1.235725 0.570834 16 1 0 1.474125 1.236106 -1.159885 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3407277 3.4572127 2.2550177 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18530 -10.18528 -10.18099 -10.18039 -10.17571 Alpha occ. eigenvalues -- -10.17520 -0.80026 -0.73934 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57583 -0.51483 -0.48498 -0.45842 -0.42156 Alpha occ. eigenvalues -- -0.40127 -0.39988 -0.36126 -0.35003 -0.33747 Alpha occ. eigenvalues -- -0.33507 -0.22107 -0.21897 Alpha virt. eigenvalues -- -0.00861 0.01957 0.09611 0.10980 0.12509 Alpha virt. eigenvalues -- 0.14390 0.14673 0.15217 0.17257 0.20356 Alpha virt. eigenvalues -- 0.20553 0.23970 0.25001 0.29349 0.32427 Alpha virt. eigenvalues -- 0.36492 0.43180 0.46598 0.50500 0.52396 Alpha virt. eigenvalues -- 0.55562 0.57718 0.58426 0.61579 0.62706 Alpha virt. eigenvalues -- 0.64311 0.65789 0.67234 0.67544 0.73021 Alpha virt. eigenvalues -- 0.74530 0.82097 0.85458 0.86436 0.86462 Alpha virt. eigenvalues -- 0.86720 0.88481 0.89382 0.93855 0.95403 Alpha virt. eigenvalues -- 0.96126 0.98967 1.00750 1.05953 1.07022 Alpha virt. eigenvalues -- 1.11167 1.16088 1.23209 1.28860 1.38658 Alpha virt. eigenvalues -- 1.39799 1.49548 1.52968 1.60922 1.61221 Alpha virt. eigenvalues -- 1.73967 1.76519 1.82978 1.92164 1.93228 Alpha virt. eigenvalues -- 1.96088 1.97568 1.99293 2.03554 2.05341 Alpha virt. eigenvalues -- 2.09032 2.13048 2.19530 2.19765 2.25200 Alpha virt. eigenvalues -- 2.27790 2.27836 2.43192 2.52854 2.57665 Alpha virt. eigenvalues -- 2.60459 2.60928 2.67135 2.70071 2.87020 Alpha virt. eigenvalues -- 3.05004 4.12009 4.22894 4.27926 4.28730 Alpha virt. eigenvalues -- 4.43247 4.53696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.789083 0.564548 0.369501 -0.029612 -0.026901 0.546367 2 C 0.564548 5.097599 -0.059612 0.370658 0.362271 -0.043049 3 H 0.369501 -0.059612 0.617450 0.005451 -0.007313 -0.045300 4 H -0.029612 0.370658 0.005451 0.564562 -0.043174 -0.013388 5 H -0.026901 0.362271 -0.007313 -0.043174 0.573359 0.005468 6 C 0.546367 -0.043049 -0.045300 -0.013388 0.005468 4.789034 7 C -0.043050 -0.030617 0.006654 0.005829 0.000390 0.564584 8 H -0.045300 0.006654 -0.008006 -0.000012 -0.000159 0.369504 9 H 0.005470 0.000390 -0.000159 -0.000091 -0.000007 -0.026903 10 H -0.013397 0.005840 -0.000012 0.005133 -0.000092 -0.029612 11 C -0.013579 0.090587 0.000601 -0.013423 -0.004591 -0.022194 12 C -0.022201 -0.014183 -0.000100 -0.006331 0.000937 -0.013580 13 H -0.002509 -0.006994 0.000399 0.000916 -0.000779 0.000449 14 H 0.000309 -0.008622 -0.000044 -0.002764 0.000387 0.000523 15 H 0.000523 0.000867 0.000006 0.000433 -0.000025 0.000309 16 H 0.000449 0.000601 -0.000006 -0.000001 -0.000023 -0.002513 7 8 9 10 11 12 1 C -0.043050 -0.045300 0.005470 -0.013397 -0.013579 -0.022201 2 C -0.030617 0.006654 0.000390 0.005840 0.090587 -0.014183 3 H 0.006654 -0.008006 -0.000159 -0.000012 0.000601 -0.000100 4 H 0.005829 -0.000012 -0.000091 0.005133 -0.013423 -0.006331 5 H 0.000390 -0.000159 -0.000007 -0.000092 -0.004591 0.000937 6 C 0.564584 0.369504 -0.026903 -0.029612 -0.022194 -0.013580 7 C 5.097577 -0.059617 0.362276 0.370669 -0.014184 0.090574 8 H -0.059617 0.617453 -0.007313 0.005452 -0.000100 0.000601 9 H 0.362276 -0.007313 0.573359 -0.043174 0.000937 -0.004596 10 H 0.370669 0.005452 -0.043174 0.564540 -0.006334 -0.013429 11 C -0.014184 -0.000100 0.000937 -0.006334 5.022899 0.570332 12 C 0.090574 0.000601 -0.004596 -0.013429 0.570332 5.022959 13 H 0.000599 -0.000006 -0.000023 -0.000001 0.382175 -0.034298 14 H 0.000868 0.000006 -0.000025 0.000433 0.376828 -0.038181 15 H -0.008630 -0.000044 0.000388 -0.002767 -0.038179 0.376829 16 H -0.006997 0.000398 -0.000780 0.000916 -0.034304 0.382174 13 14 15 16 1 C -0.002509 0.000309 0.000523 0.000449 2 C -0.006994 -0.008622 0.000867 0.000601 3 H 0.000399 -0.000044 0.000006 -0.000006 4 H 0.000916 -0.002764 0.000433 -0.000001 5 H -0.000779 0.000387 -0.000025 -0.000023 6 C 0.000449 0.000523 0.000309 -0.002513 7 C 0.000599 0.000868 -0.008630 -0.006997 8 H -0.000006 0.000006 -0.000044 0.000398 9 H -0.000023 -0.000025 0.000388 -0.000780 10 H -0.000001 0.000433 -0.002767 0.000916 11 C 0.382175 0.376828 -0.038179 -0.034304 12 C -0.034298 -0.038181 0.376829 0.382174 13 H 0.553321 -0.042372 0.004827 -0.007937 14 H -0.042372 0.570633 -0.008120 0.004827 15 H 0.004827 -0.008120 0.570625 -0.042360 16 H -0.007937 0.004827 -0.042360 0.553314 Mulliken charges: 1 1 C -0.079700 2 C -0.336937 3 H 0.120491 4 H 0.155813 5 H 0.140253 6 C -0.079698 7 C -0.336927 8 H 0.120489 9 H 0.140252 10 H 0.155834 11 C -0.297471 12 C -0.297508 13 H 0.152233 14 H 0.145316 15 H 0.145319 16 H 0.152242 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040791 2 C -0.040871 6 C 0.040791 7 C -0.040841 11 C 0.000078 12 C 0.000053 Electronic spatial extent (au): = 615.2410 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3942 Y= 0.0000 Z= 0.0064 Tot= 0.3943 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6365 YY= -35.6283 ZZ= -36.6995 XY= -0.0001 XZ= 2.5893 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9817 YY= 2.0265 ZZ= 0.9553 XY= -0.0001 XZ= 2.5893 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6436 YYY= 0.0004 ZZZ= 0.1713 XYY= 1.1167 XXY= -0.0009 XXZ= -1.8822 XZZ= 1.1887 YZZ= -0.0003 YYZ= -1.1647 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.3029 YYYY= -313.5946 ZZZZ= -102.5766 XXXY= -0.0055 XXXZ= 16.8134 YYYX= -0.0001 YYYZ= -0.0008 ZZZX= 2.7267 ZZZY= 0.0002 XXYY= -122.3034 XXZZ= -82.8296 YYZZ= -71.9592 XXYZ= 0.0009 YYXZ= 4.1431 ZZXY= 0.0007 N-N= 2.239733480652D+02 E-N=-9.900709888664D+02 KE= 2.321594327747D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FTS|RB3LYP|6-31G(d)|C6H10|AAC211|24-Oct -2013|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivi ty||Title Card Required||0,1|C,-0.6407776289,0.6976503275,0.2212996292 |C,-1.3862334367,-0.4672407859,0.2350296086|H,-1.1401062727,1.63462582 19,-0.0213447201|H,-1.0287728598,-1.3462015167,0.7593226033|H,-2.46568 70925,-0.423825284,0.1120000715|C,0.76631144,0.6835164472,0.2273563449 |C,1.487940435,-0.4961606424,0.2473072407|H,1.2864913953,1.6102379387, -0.0108046803|H,2.5690655008,-0.4746298268,0.1335680985|H,1.1081971997 ,-1.3676124897,0.7682153095|C,-0.6447523621,-1.5373306438,-1.627522495 5|C,0.7411373024,-1.551509839,-1.6213899913|H,-1.1778901772,-0.8441986 026,-2.2684532152|H,-1.1980134551,-2.4307662271,-1.352475162|H,1.27361 49208,-2.4559461509,-1.3412724531|H,1.293919071,-0.8693815366,-2.25753 54186||Version=EM64W-G09RevD.01|State=1-A|HF=-234.5438965|RMSD=3.025e- 009|RMSF=1.338e-005|Dipole=-0.0007594,-0.1189978,-0.0995036|Quadrupole =1.5066496,0.9391235,-2.4457731,0.0018037,-0.0003036,-1.7272735|PG=C01 [X(C6H10)]||@ When cryptography is outlawed, bayl bhgynjf jvyy unir cevinpl. Job cpu time: 0 days 0 hours 8 minutes 39.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 24 13:50:42 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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=-5,116=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\TS 631G OPT guess1_ALIX.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6407776289,0.6976503275,0.2212996292 C,0,-1.3862334367,-0.4672407859,0.2350296086 H,0,-1.1401062727,1.6346258219,-0.0213447201 H,0,-1.0287728598,-1.3462015167,0.7593226033 H,0,-2.4656870925,-0.423825284,0.1120000715 C,0,0.76631144,0.6835164472,0.2273563449 C,0,1.487940435,-0.4961606424,0.2473072407 H,0,1.2864913953,1.6102379387,-0.0108046803 H,0,2.5690655008,-0.4746298268,0.1335680985 H,0,1.1081971997,-1.3676124897,0.7682153095 C,0,-0.6447523621,-1.5373306438,-1.6275224955 C,0,0.7411373024,-1.551509839,-1.6213899913 H,0,-1.1778901772,-0.8441986026,-2.2684532152 H,0,-1.1980134551,-2.4307662271,-1.352475162 H,0,1.2736149208,-2.4559461509,-1.3412724531 H,0,1.293919071,-0.8693815366,-2.2575354186 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3831 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0891 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4072 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0841 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0873 calculate D2E/DX2 analytically ! ! R6 R(2,13) 2.5403 calculate D2E/DX2 analytically ! ! R7 R(4,11) 2.4251 calculate D2E/DX2 analytically ! ! R8 R(4,14) 2.38 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.383 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.0891 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0873 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.084 calculate D2E/DX2 analytically ! ! R13 R(7,16) 2.5399 calculate D2E/DX2 analytically ! ! R14 R(10,12) 2.4246 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.386 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0842 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0863 calculate D2E/DX2 analytically ! ! R18 R(12,15) 1.0863 calculate D2E/DX2 analytically ! ! R19 R(12,16) 1.0842 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.6663 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 122.0362 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 117.908 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 120.6616 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 120.0226 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 94.0712 calculate D2E/DX2 analytically ! ! A7 A(4,2,5) 114.4847 calculate D2E/DX2 analytically ! ! A8 A(4,2,13) 109.2243 calculate D2E/DX2 analytically ! ! A9 A(5,2,13) 88.6154 calculate D2E/DX2 analytically ! ! A10 A(2,4,11) 68.9067 calculate D2E/DX2 analytically ! ! A11 A(2,4,14) 85.2333 calculate D2E/DX2 analytically ! ! A12 A(1,6,7) 122.0305 calculate D2E/DX2 analytically ! ! A13 A(1,6,8) 117.9117 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 118.6683 calculate D2E/DX2 analytically ! ! A15 A(6,7,9) 120.027 calculate D2E/DX2 analytically ! ! A16 A(6,7,10) 120.6558 calculate D2E/DX2 analytically ! ! A17 A(6,7,16) 94.0859 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 114.4895 calculate D2E/DX2 analytically ! ! A19 A(9,7,16) 88.6077 calculate D2E/DX2 analytically ! ! A20 A(10,7,16) 109.2097 calculate D2E/DX2 analytically ! ! A21 A(7,10,12) 68.9239 calculate D2E/DX2 analytically ! ! A22 A(4,11,12) 98.9049 calculate D2E/DX2 analytically ! ! A23 A(4,11,13) 116.974 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 120.0573 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 119.9839 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 115.154 calculate D2E/DX2 analytically ! ! A27 A(10,12,11) 98.9147 calculate D2E/DX2 analytically ! ! A28 A(10,12,15) 74.6209 calculate D2E/DX2 analytically ! ! A29 A(10,12,16) 116.959 calculate D2E/DX2 analytically ! ! A30 A(11,12,15) 119.9876 calculate D2E/DX2 analytically ! ! A31 A(11,12,16) 120.0513 calculate D2E/DX2 analytically ! ! A32 A(15,12,16) 115.1635 calculate D2E/DX2 analytically ! ! A33 A(2,13,11) 63.4228 calculate D2E/DX2 analytically ! ! A34 A(7,16,12) 63.4338 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -160.5835 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) -6.5477 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,13) 84.2059 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 33.1585 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,5) -172.8057 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,13) -82.0521 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 0.0046 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 166.3627 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,7) -166.3528 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,8) 0.0053 calculate D2E/DX2 analytically ! ! D11 D(1,2,4,11) -101.1204 calculate D2E/DX2 analytically ! ! D12 D(1,2,4,14) -122.1141 calculate D2E/DX2 analytically ! ! D13 D(5,2,4,11) 103.495 calculate D2E/DX2 analytically ! ! D14 D(5,2,4,14) 82.5013 calculate D2E/DX2 analytically ! ! D15 D(13,2,4,11) 5.9858 calculate D2E/DX2 analytically ! ! D16 D(13,2,4,14) -15.0079 calculate D2E/DX2 analytically ! ! D17 D(1,2,13,11) 110.4068 calculate D2E/DX2 analytically ! ! D18 D(4,2,13,11) -14.0837 calculate D2E/DX2 analytically ! ! D19 D(5,2,13,11) -129.591 calculate D2E/DX2 analytically ! ! D20 D(2,4,11,12) 115.4336 calculate D2E/DX2 analytically ! ! D21 D(2,4,11,13) -15.003 calculate D2E/DX2 analytically ! ! D22 D(1,6,7,9) 172.8044 calculate D2E/DX2 analytically ! ! D23 D(1,6,7,10) -33.1501 calculate D2E/DX2 analytically ! ! D24 D(1,6,7,16) 82.0508 calculate D2E/DX2 analytically ! ! D25 D(8,6,7,9) 6.5456 calculate D2E/DX2 analytically ! ! D26 D(8,6,7,10) 160.591 calculate D2E/DX2 analytically ! ! D27 D(8,6,7,16) -84.208 calculate D2E/DX2 analytically ! ! D28 D(6,7,10,12) 101.1222 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) -103.484 calculate D2E/DX2 analytically ! ! D30 D(16,7,10,12) -5.9891 calculate D2E/DX2 analytically ! ! D31 D(6,7,16,12) -110.3976 calculate D2E/DX2 analytically ! ! D32 D(9,7,16,12) 129.5962 calculate D2E/DX2 analytically ! ! D33 D(10,7,16,12) 14.0887 calculate D2E/DX2 analytically ! ! D34 D(7,10,12,11) -115.419 calculate D2E/DX2 analytically ! ! D35 D(7,10,12,15) 125.7931 calculate D2E/DX2 analytically ! ! D36 D(7,10,12,16) 15.0082 calculate D2E/DX2 analytically ! ! D37 D(4,11,12,10) -0.0118 calculate D2E/DX2 analytically ! ! D38 D(4,11,12,15) 77.3132 calculate D2E/DX2 analytically ! ! D39 D(4,11,12,16) -128.3947 calculate D2E/DX2 analytically ! ! D40 D(13,11,12,10) 128.3864 calculate D2E/DX2 analytically ! ! D41 D(13,11,12,15) -154.2886 calculate D2E/DX2 analytically ! ! D42 D(13,11,12,16) 0.0035 calculate D2E/DX2 analytically ! ! D43 D(14,11,12,10) -77.3424 calculate D2E/DX2 analytically ! ! D44 D(14,11,12,15) -0.0174 calculate D2E/DX2 analytically ! ! D45 D(14,11,12,16) 154.2747 calculate D2E/DX2 analytically ! ! D46 D(4,11,13,2) 6.6181 calculate D2E/DX2 analytically ! ! D47 D(12,11,13,2) -113.0648 calculate D2E/DX2 analytically ! ! D48 D(14,11,13,2) 91.4801 calculate D2E/DX2 analytically ! ! D49 D(10,12,16,7) -6.6207 calculate D2E/DX2 analytically ! ! D50 D(11,12,16,7) 113.0569 calculate D2E/DX2 analytically ! ! D51 D(15,12,16,7) -91.4692 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.640778 0.697650 0.221300 2 6 0 -1.386233 -0.467241 0.235030 3 1 0 -1.140106 1.634626 -0.021345 4 1 0 -1.028773 -1.346202 0.759323 5 1 0 -2.465687 -0.423825 0.112000 6 6 0 0.766311 0.683516 0.227356 7 6 0 1.487940 -0.496161 0.247307 8 1 0 1.286491 1.610238 -0.010805 9 1 0 2.569066 -0.474630 0.133568 10 1 0 1.108197 -1.367612 0.768215 11 6 0 -0.644752 -1.537331 -1.627522 12 6 0 0.741137 -1.551510 -1.621390 13 1 0 -1.177890 -0.844199 -2.268453 14 1 0 -1.198013 -2.430766 -1.352475 15 1 0 1.273615 -2.455946 -1.341272 16 1 0 1.293919 -0.869382 -2.257535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383063 0.000000 3 H 1.089095 2.131701 0.000000 4 H 2.148800 1.084082 3.083370 0.000000 5 H 2.144749 1.087309 2.451972 1.826069 0.000000 6 C 1.407173 2.440850 2.144968 2.761353 3.418381 7 C 2.440758 2.874346 3.393973 2.705286 3.956603 8 H 2.145007 3.394085 2.426743 3.833286 4.269817 9 H 3.418337 3.956607 4.269767 3.754417 5.035055 10 H 2.761040 2.705021 3.832976 2.137096 3.754198 11 C 2.900569 2.272441 3.589776 2.425084 2.753477 12 C 3.219304 3.024506 4.031214 2.973639 3.815762 13 H 2.977357 2.540262 3.345967 3.072730 2.738922 14 H 3.546022 2.532001 4.278162 2.380045 2.789175 15 H 4.006457 3.676203 4.929608 3.308326 4.497099 16 H 3.513298 3.682094 4.146695 3.837146 4.466302 6 7 8 9 10 6 C 0.000000 7 C 1.383035 0.000000 8 H 1.089092 2.131694 0.000000 9 H 2.144766 1.087305 2.452043 0.000000 10 H 2.148614 1.083964 3.083221 1.826015 0.000000 11 C 3.219292 3.024467 4.031212 3.815678 2.973415 12 C 2.900662 2.272335 3.589992 2.753338 2.424616 13 H 3.513246 3.681961 4.146615 4.466090 3.836862 14 H 4.006644 3.676459 4.929763 4.497297 3.308509 15 H 3.546009 2.531853 4.278337 2.789079 2.379448 16 H 2.977339 2.539916 3.346097 2.738467 3.072116 11 12 13 14 15 11 C 0.000000 12 C 1.385976 0.000000 13 H 1.084186 2.145145 0.000000 14 H 1.086267 2.146092 1.832107 0.000000 15 H 2.146142 1.086280 3.076893 2.471782 0.000000 16 H 2.145115 1.084227 2.471962 3.076814 1.832249 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.322993 -0.703549 -0.289749 2 6 0 -0.447008 -1.437177 0.489548 3 1 0 -1.870893 -1.213325 -1.080990 4 1 0 -0.126472 -1.068629 1.457361 5 1 0 -0.394242 -2.517534 0.378704 6 6 0 -1.323004 0.703624 -0.289780 7 6 0 -0.446932 1.437169 0.489446 8 1 0 -1.870965 1.213418 -1.080963 9 1 0 -0.394039 2.517522 0.378667 10 1 0 -0.126331 1.068467 1.457047 11 6 0 1.576887 -0.693008 -0.227426 12 6 0 1.576962 0.692968 -0.227161 13 1 0 1.474058 -1.235856 -1.160272 14 1 0 2.075704 -1.236057 0.570231 15 1 0 2.075582 1.235725 0.570834 16 1 0 1.474125 1.236106 -1.159885 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3407277 3.4572127 2.2550177 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9733480652 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\DIELS ALDER\TS 631G OPT guess1_ALIX.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.543896531 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D+02 7.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D+01 7.06D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.86D-02 6.85D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.19D-05 1.88D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-08 4.90D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.38D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.84D-14 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 262 with 51 vectors. Isotropic polarizability for W= 0.000000 69.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18530 -10.18528 -10.18099 -10.18039 -10.17571 Alpha occ. eigenvalues -- -10.17520 -0.80026 -0.73934 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57583 -0.51483 -0.48498 -0.45842 -0.42156 Alpha occ. eigenvalues -- -0.40127 -0.39988 -0.36126 -0.35003 -0.33747 Alpha occ. eigenvalues -- -0.33507 -0.22107 -0.21897 Alpha virt. eigenvalues -- -0.00861 0.01957 0.09611 0.10980 0.12509 Alpha virt. eigenvalues -- 0.14390 0.14673 0.15217 0.17257 0.20356 Alpha virt. eigenvalues -- 0.20553 0.23970 0.25001 0.29349 0.32427 Alpha virt. eigenvalues -- 0.36492 0.43180 0.46598 0.50500 0.52396 Alpha virt. eigenvalues -- 0.55562 0.57718 0.58426 0.61579 0.62706 Alpha virt. eigenvalues -- 0.64311 0.65789 0.67234 0.67544 0.73021 Alpha virt. eigenvalues -- 0.74530 0.82097 0.85458 0.86436 0.86462 Alpha virt. eigenvalues -- 0.86720 0.88481 0.89382 0.93855 0.95403 Alpha virt. eigenvalues -- 0.96126 0.98967 1.00750 1.05953 1.07022 Alpha virt. eigenvalues -- 1.11167 1.16088 1.23209 1.28860 1.38658 Alpha virt. eigenvalues -- 1.39799 1.49548 1.52968 1.60922 1.61221 Alpha virt. eigenvalues -- 1.73967 1.76519 1.82978 1.92164 1.93228 Alpha virt. eigenvalues -- 1.96088 1.97568 1.99293 2.03554 2.05341 Alpha virt. eigenvalues -- 2.09032 2.13048 2.19530 2.19765 2.25200 Alpha virt. eigenvalues -- 2.27790 2.27836 2.43192 2.52854 2.57665 Alpha virt. eigenvalues -- 2.60459 2.60928 2.67135 2.70071 2.87020 Alpha virt. eigenvalues -- 3.05004 4.12009 4.22894 4.27926 4.28730 Alpha virt. eigenvalues -- 4.43247 4.53696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.789083 0.564548 0.369501 -0.029612 -0.026901 0.546367 2 C 0.564548 5.097599 -0.059612 0.370658 0.362271 -0.043049 3 H 0.369501 -0.059612 0.617450 0.005451 -0.007313 -0.045300 4 H -0.029612 0.370658 0.005451 0.564562 -0.043174 -0.013388 5 H -0.026901 0.362271 -0.007313 -0.043174 0.573359 0.005468 6 C 0.546367 -0.043049 -0.045300 -0.013388 0.005468 4.789034 7 C -0.043050 -0.030617 0.006654 0.005829 0.000390 0.564584 8 H -0.045300 0.006654 -0.008006 -0.000012 -0.000159 0.369504 9 H 0.005470 0.000390 -0.000159 -0.000091 -0.000007 -0.026903 10 H -0.013397 0.005840 -0.000012 0.005133 -0.000092 -0.029612 11 C -0.013579 0.090587 0.000601 -0.013423 -0.004591 -0.022194 12 C -0.022201 -0.014183 -0.000100 -0.006331 0.000937 -0.013580 13 H -0.002509 -0.006994 0.000399 0.000916 -0.000779 0.000449 14 H 0.000309 -0.008622 -0.000044 -0.002764 0.000387 0.000523 15 H 0.000523 0.000867 0.000006 0.000433 -0.000025 0.000309 16 H 0.000449 0.000601 -0.000006 -0.000001 -0.000023 -0.002513 7 8 9 10 11 12 1 C -0.043050 -0.045300 0.005470 -0.013397 -0.013579 -0.022201 2 C -0.030617 0.006654 0.000390 0.005840 0.090587 -0.014183 3 H 0.006654 -0.008006 -0.000159 -0.000012 0.000601 -0.000100 4 H 0.005829 -0.000012 -0.000091 0.005133 -0.013423 -0.006331 5 H 0.000390 -0.000159 -0.000007 -0.000092 -0.004591 0.000937 6 C 0.564584 0.369504 -0.026903 -0.029612 -0.022194 -0.013580 7 C 5.097578 -0.059617 0.362276 0.370669 -0.014184 0.090574 8 H -0.059617 0.617453 -0.007313 0.005452 -0.000100 0.000601 9 H 0.362276 -0.007313 0.573359 -0.043174 0.000937 -0.004596 10 H 0.370669 0.005452 -0.043174 0.564540 -0.006334 -0.013429 11 C -0.014184 -0.000100 0.000937 -0.006334 5.022900 0.570332 12 C 0.090574 0.000601 -0.004596 -0.013429 0.570332 5.022959 13 H 0.000599 -0.000006 -0.000023 -0.000001 0.382175 -0.034298 14 H 0.000868 0.000006 -0.000025 0.000433 0.376828 -0.038181 15 H -0.008630 -0.000044 0.000388 -0.002767 -0.038179 0.376829 16 H -0.006997 0.000398 -0.000780 0.000916 -0.034304 0.382174 13 14 15 16 1 C -0.002509 0.000309 0.000523 0.000449 2 C -0.006994 -0.008622 0.000867 0.000601 3 H 0.000399 -0.000044 0.000006 -0.000006 4 H 0.000916 -0.002764 0.000433 -0.000001 5 H -0.000779 0.000387 -0.000025 -0.000023 6 C 0.000449 0.000523 0.000309 -0.002513 7 C 0.000599 0.000868 -0.008630 -0.006997 8 H -0.000006 0.000006 -0.000044 0.000398 9 H -0.000023 -0.000025 0.000388 -0.000780 10 H -0.000001 0.000433 -0.002767 0.000916 11 C 0.382175 0.376828 -0.038179 -0.034304 12 C -0.034298 -0.038181 0.376829 0.382174 13 H 0.553321 -0.042372 0.004827 -0.007937 14 H -0.042372 0.570633 -0.008120 0.004827 15 H 0.004827 -0.008120 0.570625 -0.042360 16 H -0.007937 0.004827 -0.042360 0.553314 Mulliken charges: 1 1 C -0.079700 2 C -0.336937 3 H 0.120491 4 H 0.155813 5 H 0.140253 6 C -0.079698 7 C -0.336927 8 H 0.120489 9 H 0.140252 10 H 0.155834 11 C -0.297471 12 C -0.297509 13 H 0.152234 14 H 0.145316 15 H 0.145319 16 H 0.152242 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040791 2 C -0.040871 6 C 0.040791 7 C -0.040842 11 C 0.000078 12 C 0.000053 APT charges: 1 1 C -0.060595 2 C 0.067018 3 H 0.005072 4 H -0.004473 5 H 0.002052 6 C -0.060570 7 C 0.066983 8 H 0.005086 9 H 0.002065 10 H -0.004448 11 C -0.008269 12 C -0.008356 13 H -0.005122 14 H 0.004325 15 H 0.004322 16 H -0.005090 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.055523 2 C 0.064597 6 C -0.055484 7 C 0.064601 11 C -0.009066 12 C -0.009124 Electronic spatial extent (au): = 615.2410 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3942 Y= 0.0000 Z= 0.0064 Tot= 0.3943 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6365 YY= -35.6283 ZZ= -36.6995 XY= -0.0001 XZ= 2.5893 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9817 YY= 2.0265 ZZ= 0.9553 XY= -0.0001 XZ= 2.5893 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6436 YYY= 0.0004 ZZZ= 0.1713 XYY= 1.1167 XXY= -0.0009 XXZ= -1.8822 XZZ= 1.1887 YZZ= -0.0003 YYZ= -1.1647 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.3028 YYYY= -313.5946 ZZZZ= -102.5765 XXXY= -0.0055 XXXZ= 16.8134 YYYX= -0.0001 YYYZ= -0.0008 ZZZX= 2.7267 ZZZY= 0.0002 XXYY= -122.3034 XXZZ= -82.8296 YYZZ= -71.9592 XXYZ= 0.0009 YYXZ= 4.1431 ZZXY= 0.0007 N-N= 2.239733480652D+02 E-N=-9.900709911203D+02 KE= 2.321594334982D+02 Exact polarizability: 76.088 0.000 80.748 6.786 0.000 50.527 Approx polarizability: 130.608 0.000 137.841 12.371 0.000 74.219 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -524.9366 -6.1381 -0.0007 -0.0004 0.0003 10.1834 Low frequencies --- 19.9175 135.8711 203.7692 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.9389117 3.0775037 0.8395062 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -524.9363 135.8167 203.7564 Red. masses -- 8.2384 2.1667 3.9489 Frc consts -- 1.3375 0.0235 0.0966 IR Inten -- 5.7890 0.7230 0.9938 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 -0.02 -0.02 0.02 -0.04 0.10 0.05 -0.06 2 6 0.36 0.12 -0.11 -0.09 -0.06 -0.05 0.22 0.12 -0.11 3 1 -0.09 -0.01 0.09 -0.03 0.09 -0.08 0.20 0.04 -0.13 4 1 -0.18 -0.03 0.14 -0.10 -0.13 -0.02 0.00 0.07 -0.01 5 1 0.24 0.10 -0.06 -0.10 -0.06 -0.13 0.31 0.13 -0.15 6 6 0.01 -0.07 -0.02 0.02 0.02 0.04 -0.10 0.05 0.06 7 6 0.36 -0.12 -0.11 0.09 -0.06 0.05 -0.22 0.12 0.11 8 1 -0.09 0.01 0.09 0.03 0.09 0.08 -0.20 0.04 0.13 9 1 0.24 -0.10 -0.06 0.10 -0.06 0.13 -0.31 0.13 0.15 10 1 -0.18 0.03 0.14 0.10 -0.13 0.02 0.00 0.07 0.01 11 6 -0.38 -0.10 0.12 0.09 0.05 0.16 -0.06 -0.16 0.12 12 6 -0.38 0.10 0.12 -0.09 0.05 -0.16 0.06 -0.16 -0.12 13 1 0.13 0.04 -0.02 0.21 -0.20 0.29 0.08 -0.29 0.18 14 1 0.09 0.05 -0.06 0.06 0.29 0.35 -0.04 -0.02 0.21 15 1 0.09 -0.05 -0.06 -0.06 0.29 -0.35 0.04 -0.02 -0.21 16 1 0.13 -0.04 -0.02 -0.21 -0.20 -0.29 -0.08 -0.29 -0.18 4 5 6 A A A Frequencies -- 284.4536 377.0834 404.6594 Red. masses -- 2.7213 2.5724 2.8936 Frc consts -- 0.1297 0.2155 0.2792 IR Inten -- 0.3294 0.1091 2.3297 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 -0.09 -0.10 0.00 -0.05 -0.02 0.06 0.05 2 6 -0.05 0.04 0.16 0.02 0.22 0.03 0.04 0.04 -0.02 3 1 0.37 -0.03 -0.22 -0.15 -0.12 0.06 -0.14 0.02 0.16 4 1 -0.14 0.14 0.15 0.00 0.47 -0.06 0.29 0.09 -0.13 5 1 -0.03 0.03 0.28 0.06 0.20 0.33 -0.12 0.02 0.07 6 6 0.16 0.00 -0.09 -0.10 0.00 -0.05 0.02 0.06 -0.05 7 6 -0.05 -0.04 0.16 0.02 -0.22 0.03 -0.04 0.04 0.02 8 1 0.37 0.03 -0.22 -0.15 0.12 0.06 0.14 0.02 -0.16 9 1 -0.03 -0.03 0.28 0.06 -0.20 0.33 0.12 0.02 -0.07 10 1 -0.14 -0.14 0.15 0.00 -0.47 -0.06 -0.29 0.09 0.13 11 6 -0.10 0.00 -0.07 0.08 0.00 -0.01 0.25 -0.10 -0.07 12 6 -0.10 0.00 -0.07 0.08 0.00 -0.01 -0.25 -0.10 0.07 13 1 -0.27 -0.01 -0.05 0.11 -0.01 -0.01 0.35 -0.08 -0.09 14 1 0.01 0.00 -0.14 0.04 -0.01 0.01 0.31 -0.04 -0.06 15 1 0.01 0.00 -0.14 0.04 0.01 0.01 -0.31 -0.04 0.07 16 1 -0.27 0.01 -0.05 0.11 0.01 -0.01 -0.35 -0.08 0.09 7 8 9 A A A Frequencies -- 490.4870 591.2254 623.9772 Red. masses -- 2.5093 2.0016 1.0936 Frc consts -- 0.3557 0.4122 0.2509 IR Inten -- 0.6222 0.0136 1.6069 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 0.14 0.10 0.11 0.11 0.02 0.00 0.01 2 6 0.08 -0.02 -0.09 0.03 -0.07 0.06 0.00 0.00 0.02 3 1 -0.40 -0.04 0.34 0.21 0.02 0.10 0.04 0.01 0.00 4 1 0.31 -0.09 -0.14 0.08 -0.48 0.21 0.02 0.02 0.00 5 1 -0.06 -0.03 -0.09 -0.12 -0.04 -0.33 -0.02 -0.01 0.06 6 6 0.14 0.00 -0.14 -0.10 0.11 -0.11 0.02 0.00 0.01 7 6 -0.08 -0.02 0.09 -0.03 -0.07 -0.06 0.00 0.00 0.02 8 1 0.40 -0.04 -0.34 -0.21 0.02 -0.10 0.04 -0.01 0.00 9 1 0.06 -0.03 0.09 0.12 -0.04 0.33 -0.02 0.01 0.06 10 1 -0.31 -0.09 0.14 -0.08 -0.48 -0.21 0.02 -0.02 0.00 11 6 -0.09 0.03 0.05 0.00 0.00 0.00 -0.03 0.00 -0.05 12 6 0.09 0.03 -0.05 0.00 0.00 0.00 -0.03 0.00 -0.05 13 1 -0.03 0.00 0.06 -0.03 0.00 0.00 0.47 -0.06 -0.07 14 1 -0.08 0.06 0.07 0.02 -0.01 -0.02 -0.44 0.06 0.24 15 1 0.08 0.06 -0.07 -0.02 -0.01 0.02 -0.44 -0.06 0.24 16 1 0.03 0.00 -0.06 0.03 0.00 0.00 0.47 0.06 -0.07 10 11 12 A A A Frequencies -- 696.8320 782.4719 815.1907 Red. masses -- 1.2073 1.5039 1.1180 Frc consts -- 0.3454 0.5425 0.4377 IR Inten -- 24.2185 0.5082 0.1694 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.04 0.12 0.03 -0.06 0.02 -0.03 0.01 2 6 0.00 0.04 0.01 0.01 -0.04 -0.02 0.00 0.01 -0.03 3 1 0.37 0.05 -0.29 -0.12 -0.02 0.14 0.03 -0.02 0.01 4 1 -0.19 -0.11 0.14 0.30 0.13 -0.19 0.31 0.15 -0.19 5 1 0.32 0.09 -0.28 -0.42 -0.10 0.31 0.27 0.04 -0.06 6 6 -0.07 0.00 0.04 -0.12 0.03 0.06 0.02 0.03 0.01 7 6 0.00 -0.04 0.01 -0.01 -0.04 0.02 0.00 -0.01 -0.02 8 1 0.37 -0.05 -0.29 0.12 -0.02 -0.14 0.03 0.02 0.01 9 1 0.32 -0.09 -0.28 0.42 -0.10 -0.31 0.27 -0.04 -0.06 10 1 -0.19 0.11 0.14 -0.30 0.13 0.19 0.31 -0.15 -0.19 11 6 0.02 0.00 -0.02 -0.04 0.01 0.01 -0.02 0.04 0.02 12 6 0.02 0.00 -0.02 0.04 0.01 -0.01 -0.02 -0.04 0.02 13 1 0.02 0.00 -0.01 -0.02 -0.01 0.03 -0.33 0.05 0.06 14 1 -0.02 -0.01 0.00 -0.10 0.01 0.05 -0.34 -0.14 0.09 15 1 -0.02 0.01 0.00 0.10 0.01 -0.05 -0.34 0.14 0.09 16 1 0.02 0.00 -0.01 0.02 -0.01 -0.03 -0.33 -0.05 0.06 13 14 15 A A A Frequencies -- 855.2748 910.3274 951.6142 Red. masses -- 1.0297 1.1533 1.3758 Frc consts -- 0.4438 0.5631 0.7340 IR Inten -- 0.2465 13.8258 17.0501 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.02 0.00 -0.01 -0.06 -0.06 0.03 2 6 0.00 0.00 0.00 -0.03 0.00 0.01 0.03 -0.09 -0.03 3 1 0.00 -0.01 0.00 -0.03 -0.03 0.05 0.23 0.10 -0.27 4 1 0.07 0.03 -0.04 0.26 0.05 -0.12 0.04 0.28 -0.18 5 1 0.08 0.01 -0.03 0.27 0.04 -0.16 0.08 -0.13 0.42 6 6 0.00 0.01 0.00 -0.02 0.00 0.01 -0.06 0.06 0.03 7 6 0.00 0.00 0.00 0.03 0.00 -0.01 0.03 0.09 -0.03 8 1 0.00 0.01 0.00 0.03 -0.03 -0.05 0.23 -0.10 -0.27 9 1 0.08 -0.01 -0.03 -0.27 0.04 0.16 0.08 0.13 0.42 10 1 0.07 -0.03 -0.04 -0.26 0.05 0.12 0.04 -0.28 -0.18 11 6 -0.01 0.01 -0.03 0.07 0.01 -0.02 -0.02 -0.01 0.01 12 6 -0.01 -0.01 -0.03 -0.07 0.01 0.02 -0.02 0.01 0.01 13 1 -0.08 -0.43 0.25 -0.36 -0.12 0.11 0.09 0.04 -0.03 14 1 0.12 0.43 0.18 -0.34 -0.11 0.14 0.14 0.04 -0.05 15 1 0.12 -0.43 0.18 0.34 -0.11 -0.14 0.14 -0.04 -0.05 16 1 -0.08 0.43 0.25 0.36 -0.12 -0.11 0.09 -0.04 -0.03 16 17 18 A A A Frequencies -- 971.5234 984.5751 992.4348 Red. masses -- 1.2875 1.3173 1.1330 Frc consts -- 0.7160 0.7524 0.6575 IR Inten -- 0.1548 2.8268 1.9950 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.06 -0.04 -0.01 0.05 0.00 0.00 0.01 2 6 -0.01 -0.07 0.05 0.06 0.00 -0.04 -0.04 -0.01 0.02 3 1 -0.30 -0.07 0.16 0.25 0.04 -0.18 0.12 -0.01 -0.06 4 1 -0.20 0.07 0.07 -0.22 -0.02 0.07 0.19 0.05 -0.08 5 1 0.55 -0.03 -0.01 -0.32 -0.04 0.19 0.14 0.01 -0.05 6 6 0.00 0.05 -0.06 0.04 -0.01 -0.05 0.00 0.00 -0.01 7 6 -0.01 0.07 0.05 -0.06 0.00 0.04 0.04 -0.01 -0.02 8 1 -0.30 0.07 0.16 -0.25 0.04 0.19 -0.12 -0.01 0.06 9 1 0.55 0.03 -0.01 0.32 -0.04 -0.19 -0.14 0.01 0.05 10 1 -0.20 -0.07 0.07 0.22 -0.02 -0.07 -0.19 0.05 0.08 11 6 0.00 0.00 -0.01 0.05 0.02 -0.04 -0.05 0.00 -0.04 12 6 0.00 0.00 -0.01 -0.05 0.02 0.04 0.05 -0.01 0.04 13 1 0.10 0.04 -0.05 -0.06 -0.07 0.03 0.53 0.00 -0.11 14 1 0.05 0.01 -0.03 -0.39 -0.07 0.17 -0.29 0.05 0.16 15 1 0.05 -0.01 -0.03 0.39 -0.07 -0.17 0.29 0.05 -0.16 16 1 0.10 -0.04 -0.05 0.06 -0.07 -0.03 -0.53 0.00 0.11 19 20 21 A A A Frequencies -- 1010.9538 1016.8282 1110.3485 Red. masses -- 1.1860 1.1254 1.6495 Frc consts -- 0.7141 0.6856 1.1982 IR Inten -- 27.8691 5.3565 1.4930 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.04 0.01 0.04 0.08 0.10 0.07 2 6 0.06 -0.02 -0.03 -0.02 -0.02 0.00 -0.07 0.03 -0.05 3 1 -0.08 0.07 0.00 0.39 0.08 -0.31 -0.16 0.55 -0.04 4 1 -0.45 0.02 0.13 0.34 0.11 -0.18 -0.18 0.25 -0.10 5 1 -0.09 -0.06 0.19 -0.01 -0.03 0.08 0.15 0.05 -0.02 6 6 -0.01 0.01 0.01 0.04 0.01 -0.04 0.08 -0.10 0.07 7 6 0.06 0.02 -0.03 0.02 -0.02 0.00 -0.07 -0.03 -0.05 8 1 -0.09 -0.07 0.01 -0.39 0.08 0.31 -0.16 -0.55 -0.04 9 1 -0.09 0.06 0.19 0.01 -0.03 -0.08 0.15 -0.05 -0.01 10 1 -0.45 -0.01 0.14 -0.33 0.11 0.18 -0.18 -0.25 -0.10 11 6 0.05 0.00 -0.02 -0.02 0.00 0.03 -0.01 0.01 0.00 12 6 0.05 0.00 -0.02 0.02 0.00 -0.03 -0.01 -0.01 0.00 13 1 -0.30 -0.13 0.09 -0.13 0.02 0.03 0.05 0.04 -0.02 14 1 -0.27 -0.09 0.11 0.22 0.03 -0.10 0.08 0.04 -0.03 15 1 -0.28 0.09 0.11 -0.22 0.02 0.10 0.08 -0.04 -0.03 16 1 -0.30 0.13 0.09 0.13 0.02 -0.03 0.05 -0.04 -0.02 22 23 24 A A A Frequencies -- 1114.6182 1255.4610 1260.5109 Red. masses -- 1.5295 1.4108 1.7931 Frc consts -- 1.1196 1.3102 1.6786 IR Inten -- 0.4963 0.0406 0.1187 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 -0.05 0.01 0.00 0.02 0.04 -0.04 0.04 2 6 -0.03 0.12 0.00 -0.02 0.00 -0.02 0.00 0.02 -0.05 3 1 0.12 -0.32 0.02 0.06 -0.09 0.05 0.09 -0.26 0.15 4 1 0.22 -0.21 0.03 -0.04 0.07 -0.04 -0.27 0.08 0.01 5 1 -0.38 0.13 -0.31 0.01 0.00 -0.01 -0.07 0.02 -0.02 6 6 0.01 -0.08 0.04 -0.01 0.00 -0.02 0.04 0.04 0.04 7 6 0.03 0.12 0.00 0.02 0.00 0.02 0.00 -0.02 -0.05 8 1 -0.12 -0.32 -0.01 -0.06 -0.09 -0.05 0.09 0.26 0.15 9 1 0.38 0.13 0.31 -0.01 0.00 0.01 -0.07 -0.02 -0.02 10 1 -0.22 -0.21 -0.03 0.04 0.07 0.04 -0.27 -0.08 0.01 11 6 0.00 0.00 0.00 0.04 0.00 0.13 -0.02 0.16 0.00 12 6 0.00 0.00 0.00 -0.04 0.00 -0.13 -0.02 -0.16 0.00 13 1 0.01 0.00 0.00 0.09 0.45 -0.15 0.00 0.37 -0.10 14 1 0.01 0.01 0.00 -0.14 -0.45 -0.08 0.07 0.36 0.06 15 1 -0.01 0.01 0.00 0.14 -0.45 0.08 0.07 -0.36 0.06 16 1 -0.01 0.00 0.00 -0.09 0.44 0.15 0.00 -0.37 -0.10 25 26 27 A A A Frequencies -- 1281.3703 1326.9358 1454.9697 Red. masses -- 1.4707 1.5033 1.2176 Frc consts -- 1.4227 1.5595 1.5187 IR Inten -- 0.2770 1.5196 0.8182 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.08 -0.05 0.01 -0.06 0.05 -0.06 0.06 2 6 0.06 0.00 0.09 0.06 0.00 0.06 0.01 0.00 0.02 3 1 -0.23 0.42 -0.24 -0.21 0.41 -0.22 -0.11 0.34 -0.09 4 1 0.25 -0.27 0.14 0.19 -0.23 0.12 -0.10 0.36 -0.10 5 1 -0.05 -0.01 0.04 -0.03 -0.02 0.08 -0.20 0.05 -0.40 6 6 0.05 -0.02 0.08 -0.05 -0.01 -0.06 -0.05 -0.06 -0.06 7 6 -0.06 0.00 -0.09 0.06 0.00 0.06 -0.01 0.00 -0.02 8 1 0.23 0.42 0.24 -0.21 -0.41 -0.22 0.11 0.34 0.09 9 1 0.05 -0.01 -0.04 -0.03 0.02 0.08 0.20 0.05 0.40 10 1 -0.25 -0.27 -0.14 0.19 0.23 0.12 0.10 0.36 0.10 11 6 0.01 0.00 0.03 0.01 0.09 0.00 0.00 0.00 0.00 12 6 -0.01 0.00 -0.03 0.01 -0.09 0.00 0.00 0.00 0.00 13 1 0.02 0.09 -0.03 -0.08 0.21 -0.05 0.01 0.00 0.00 14 1 -0.08 -0.12 0.00 -0.05 0.20 0.09 0.01 0.00 0.00 15 1 0.08 -0.12 0.00 -0.05 -0.20 0.09 -0.01 0.00 0.00 16 1 -0.02 0.09 0.03 -0.08 -0.21 -0.05 -0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1492.4715 1514.3542 1567.9623 Red. masses -- 1.1082 1.6323 1.4341 Frc consts -- 1.4544 2.2055 2.0773 IR Inten -- 1.1762 6.8585 2.5650 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.16 -0.01 0.02 -0.05 0.02 2 6 0.00 0.00 0.00 -0.03 -0.01 -0.04 -0.03 0.05 -0.04 3 1 0.00 -0.01 0.00 0.15 -0.22 0.13 -0.04 0.06 -0.01 4 1 -0.01 0.00 0.00 0.08 -0.30 0.05 0.03 -0.32 0.09 5 1 0.00 0.00 0.00 0.27 -0.05 0.41 0.10 0.02 0.25 6 6 0.00 0.00 0.00 -0.02 -0.16 -0.01 0.02 0.05 0.02 7 6 0.00 0.00 0.00 -0.03 0.01 -0.04 -0.03 -0.05 -0.04 8 1 0.00 -0.01 0.00 0.15 0.22 0.13 -0.04 -0.06 -0.01 9 1 0.00 0.00 0.00 0.27 0.05 0.41 0.10 -0.02 0.25 10 1 0.01 0.00 0.00 0.08 0.30 0.05 0.03 0.32 0.09 11 6 -0.01 0.07 0.00 0.02 -0.01 0.00 -0.02 0.10 0.01 12 6 0.01 0.07 0.00 0.02 0.01 0.00 -0.02 -0.10 0.01 13 1 0.19 -0.40 0.24 -0.09 0.11 -0.06 0.18 -0.27 0.20 14 1 0.02 -0.38 -0.31 -0.03 0.11 0.10 0.03 -0.27 -0.27 15 1 -0.02 -0.38 0.31 -0.03 -0.11 0.10 0.03 0.27 -0.27 16 1 -0.19 -0.40 -0.24 -0.09 -0.11 -0.06 0.18 0.27 0.20 31 32 33 A A A Frequencies -- 1613.4833 1617.2801 3152.8090 Red. masses -- 2.4793 2.3654 1.0816 Frc consts -- 3.8029 3.6452 6.3343 IR Inten -- 1.3554 0.6246 4.0141 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.16 -0.04 -0.11 0.10 -0.11 -0.03 -0.03 -0.04 2 6 0.06 -0.09 0.06 0.10 -0.10 0.10 0.00 0.01 0.00 3 1 0.10 -0.14 0.05 0.09 -0.37 0.04 0.34 0.31 0.49 4 1 -0.06 0.36 -0.07 -0.06 0.38 -0.03 0.02 0.03 0.06 5 1 -0.07 -0.07 -0.22 -0.16 -0.08 -0.33 0.01 -0.20 -0.02 6 6 -0.06 -0.16 -0.04 0.11 0.10 0.11 0.03 -0.03 0.04 7 6 0.06 0.09 0.06 -0.10 -0.10 -0.10 0.00 0.01 0.00 8 1 0.10 0.14 0.05 -0.09 -0.37 -0.04 -0.34 0.31 -0.49 9 1 -0.07 0.07 -0.21 0.16 -0.08 0.33 -0.01 -0.19 0.02 10 1 -0.06 -0.36 -0.07 0.06 0.38 0.03 -0.02 0.03 -0.06 11 6 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.11 -0.22 0.21 -0.01 0.00 0.00 0.00 0.01 0.02 14 1 -0.04 -0.21 -0.23 -0.01 0.00 0.01 -0.02 0.02 -0.03 15 1 -0.04 0.21 -0.23 0.01 0.00 -0.01 0.02 0.02 0.03 16 1 0.11 0.22 0.21 0.01 0.00 0.00 0.00 0.01 -0.02 34 35 36 A A A Frequencies -- 3162.2611 3163.1711 3170.4568 Red. masses -- 1.0534 1.0646 1.0617 Frc consts -- 6.2065 6.2760 6.2879 IR Inten -- 3.0119 23.2363 26.9295 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.02 0.02 0.02 -0.01 0.00 -0.01 2 6 -0.01 0.01 -0.01 0.01 -0.03 0.02 0.02 -0.03 0.03 3 1 -0.05 -0.04 -0.06 -0.19 -0.18 -0.27 0.09 0.08 0.13 4 1 0.05 0.06 0.14 -0.10 -0.13 -0.29 -0.12 -0.15 -0.35 5 1 0.01 -0.17 -0.02 -0.02 0.48 0.06 -0.02 0.50 0.06 6 6 -0.01 0.00 -0.01 0.02 -0.02 0.02 0.01 0.00 0.01 7 6 0.00 0.01 0.01 0.01 0.03 0.02 -0.02 -0.03 -0.03 8 1 0.06 -0.05 0.08 -0.19 0.18 -0.28 -0.08 0.07 -0.11 9 1 -0.01 -0.13 0.02 -0.02 -0.47 0.06 0.02 0.51 -0.06 10 1 -0.04 0.05 -0.12 -0.10 0.12 -0.29 0.12 -0.15 0.35 11 6 0.02 -0.04 0.01 0.00 0.01 0.00 0.01 -0.01 0.00 12 6 -0.02 -0.04 -0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 13 1 0.05 0.18 0.33 0.00 -0.02 -0.03 0.02 0.07 0.12 14 1 -0.24 0.26 -0.41 0.02 -0.03 0.04 -0.08 0.09 -0.13 15 1 0.24 0.27 0.41 0.05 0.05 0.08 0.08 0.09 0.14 16 1 -0.05 0.19 -0.34 -0.01 0.04 -0.06 -0.02 0.07 -0.13 37 38 39 A A A Frequencies -- 3174.4786 3177.5092 3239.0449 Red. masses -- 1.0666 1.0830 1.1144 Frc consts -- 6.3326 6.4423 6.8885 IR Inten -- 10.6409 7.5279 1.0545 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.03 -0.02 -0.03 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 -0.02 0.02 0.00 0.02 0.02 3 1 0.10 0.09 0.14 0.27 0.26 0.39 -0.01 -0.01 -0.02 4 1 -0.01 -0.01 -0.03 -0.09 -0.11 -0.25 -0.06 -0.07 -0.18 5 1 0.00 -0.02 0.00 -0.01 0.27 0.03 0.01 -0.16 -0.02 6 6 -0.01 0.01 -0.01 -0.03 0.02 -0.04 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 0.02 -0.02 8 1 0.10 -0.09 0.14 0.28 -0.26 0.40 0.01 -0.01 0.02 9 1 0.00 0.00 0.00 -0.02 -0.29 0.03 -0.01 -0.15 0.01 10 1 -0.02 0.02 -0.04 -0.09 0.11 -0.26 0.06 -0.06 0.16 11 6 -0.02 0.05 0.00 0.00 -0.01 0.00 -0.02 -0.01 -0.06 12 6 -0.02 -0.04 0.00 0.00 0.01 0.00 0.02 -0.01 0.06 13 1 -0.05 -0.20 -0.36 0.01 0.05 0.10 0.06 0.27 0.46 14 1 0.24 -0.27 0.41 -0.06 0.07 -0.10 0.17 -0.19 0.27 15 1 0.24 0.26 0.40 -0.06 -0.07 -0.10 -0.17 -0.19 -0.27 16 1 -0.05 0.20 -0.35 0.01 -0.05 0.10 -0.06 0.27 -0.47 40 41 42 A A A Frequencies -- 3244.7083 3247.2686 3263.3954 Red. masses -- 1.1144 1.1140 1.1168 Frc consts -- 6.9126 6.9212 7.0075 IR Inten -- 8.2899 15.8171 22.2969 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.06 -0.05 0.01 0.04 0.04 0.00 0.01 0.01 3 1 0.04 0.04 0.06 -0.03 -0.03 -0.04 0.00 0.00 -0.01 4 1 0.19 0.21 0.54 -0.14 -0.16 -0.40 -0.02 -0.02 -0.06 5 1 -0.03 0.47 0.05 0.02 -0.32 -0.03 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.04 -0.04 -0.01 0.05 -0.05 0.00 -0.01 0.01 8 1 0.04 -0.03 0.05 0.04 -0.03 0.06 0.00 0.00 -0.01 9 1 -0.02 -0.37 0.04 -0.03 -0.44 0.04 0.00 0.05 0.00 10 1 0.15 -0.16 0.42 0.19 -0.21 0.53 -0.02 0.02 -0.06 11 6 0.00 0.00 0.00 0.01 0.00 0.02 0.02 0.01 0.07 12 6 0.00 0.00 0.01 -0.01 0.00 -0.02 0.02 -0.01 0.07 13 1 -0.01 -0.02 -0.03 -0.02 -0.10 -0.17 -0.06 -0.28 -0.48 14 1 0.00 0.00 0.00 -0.07 0.08 -0.12 -0.19 0.22 -0.31 15 1 -0.03 -0.03 -0.04 0.07 0.08 0.11 -0.19 -0.22 -0.31 16 1 -0.01 0.06 -0.10 0.02 -0.09 0.15 -0.06 0.28 -0.47 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 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 -- 415.76927 522.02204 800.32241 X 0.99977 0.00000 0.02152 Y 0.00000 1.00000 0.00000 Z -0.02152 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20832 0.16592 0.10822 Rotational constants (GHZ): 4.34073 3.45721 2.25502 1 imaginary frequencies ignored. Zero-point vibrational energy 369074.0 (Joules/Mol) 88.21080 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.41 293.16 409.26 542.54 582.21 (Kelvin) 705.70 850.64 897.76 1002.58 1125.80 1172.88 1230.55 1309.76 1369.16 1397.80 1416.58 1427.89 1454.54 1462.99 1597.54 1603.68 1806.33 1813.59 1843.60 1909.16 2093.37 2147.33 2178.82 2255.95 2321.44 2326.90 4536.18 4549.78 4551.09 4561.57 4567.36 4571.72 4660.26 4668.41 4672.09 4695.29 Zero-point correction= 0.140573 (Hartree/Particle) Thermal correction to Energy= 0.146990 Thermal correction to Enthalpy= 0.147935 Thermal correction to Gibbs Free Energy= 0.111006 Sum of electronic and zero-point Energies= -234.403324 Sum of electronic and thermal Energies= -234.396906 Sum of electronic and thermal Enthalpies= -234.395962 Sum of electronic and thermal Free Energies= -234.432891 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.238 24.804 77.723 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 90.460 18.842 11.939 Vibration 1 0.614 1.918 2.862 Vibration 2 0.639 1.835 2.099 Vibration 3 0.683 1.703 1.507 Vibration 4 0.748 1.519 1.051 Vibration 5 0.770 1.460 0.946 Vibration 6 0.846 1.271 0.682 Vibration 7 0.949 1.050 0.465 Q Log10(Q) Ln(Q) Total Bot 0.872850D-51 -51.059061 -117.567832 Total V=0 0.397951D+14 13.599829 31.314764 Vib (Bot) 0.200167D-63 -63.698607 -146.671464 Vib (Bot) 1 0.149880D+01 0.175743 0.404664 Vib (Bot) 2 0.977180D+00 -0.010026 -0.023085 Vib (Bot) 3 0.674301D+00 -0.171146 -0.394079 Vib (Bot) 4 0.480460D+00 -0.318343 -0.733012 Vib (Bot) 5 0.438953D+00 -0.357582 -0.823363 Vib (Bot) 6 0.337900D+00 -0.471212 -1.085005 Vib (Bot) 7 0.254836D+00 -0.593739 -1.367134 Vib (V=0) 0.912604D+01 0.960282 2.211132 Vib (V=0) 1 0.208000D+01 0.318063 0.732368 Vib (V=0) 2 0.159767D+01 0.203487 0.468547 Vib (V=0) 3 0.133945D+01 0.126928 0.292261 Vib (V=0) 4 0.119343D+01 0.076796 0.176829 Vib (V=0) 5 0.116534D+01 0.066453 0.153014 Vib (V=0) 6 0.110347D+01 0.042761 0.098460 Vib (V=0) 7 0.106120D+01 0.025796 0.059397 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149193D+06 5.173750 11.912999 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022907 -0.000004502 -0.000007511 2 6 0.000011077 -0.000011962 0.000016599 3 1 -0.000001972 -0.000001428 0.000002445 4 1 -0.000005605 0.000024501 -0.000024168 5 1 0.000000771 -0.000003007 -0.000001196 6 6 0.000010943 -0.000000872 -0.000013019 7 6 0.000016951 0.000022165 -0.000004786 8 1 -0.000002441 0.000001270 -0.000000560 9 1 0.000001644 -0.000002035 0.000001376 10 1 -0.000008406 -0.000036923 0.000023057 11 6 0.000008967 -0.000013426 0.000001395 12 6 -0.000000734 0.000033286 -0.000020937 13 1 0.000006517 0.000019475 0.000004517 14 1 -0.000005066 -0.000009973 0.000012659 15 1 -0.000000375 -0.000002621 -0.000006246 16 1 -0.000009364 -0.000013948 0.000016375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036923 RMS 0.000013377 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029874 RMS 0.000006427 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03634 0.00226 0.00636 0.00639 0.01034 Eigenvalues --- 0.01182 0.01346 0.01422 0.01551 0.01708 Eigenvalues --- 0.01807 0.01935 0.02192 0.02224 0.02532 Eigenvalues --- 0.03500 0.04368 0.04702 0.06045 0.06524 Eigenvalues --- 0.07625 0.07795 0.08675 0.10507 0.10825 Eigenvalues --- 0.12608 0.12619 0.17212 0.28832 0.29116 Eigenvalues --- 0.32655 0.34611 0.34908 0.35580 0.35793 Eigenvalues --- 0.36083 0.36188 0.36444 0.36582 0.46148 Eigenvalues --- 0.46913 0.50235 Eigenvectors required to have negative eigenvalues: R13 R6 D45 R14 R7 1 0.30391 0.27000 0.23394 0.23331 0.21680 D41 A21 A20 D23 D40 1 -0.21172 0.20324 -0.19984 0.19270 -0.18113 Angle between quadratic step and forces= 63.17 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017218 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61361 -0.00001 0.00000 -0.00003 -0.00003 2.61359 R2 2.05809 0.00000 0.00000 -0.00001 -0.00001 2.05809 R3 2.65917 0.00002 0.00000 0.00003 0.00003 2.65920 R4 2.04862 -0.00002 0.00000 -0.00010 -0.00010 2.04852 R5 2.05472 0.00000 0.00000 0.00000 0.00000 2.05471 R6 4.80040 -0.00001 0.00000 -0.00074 -0.00074 4.79966 R7 4.58274 -0.00001 0.00000 -0.00042 -0.00042 4.58232 R8 4.49763 0.00000 0.00000 -0.00031 -0.00031 4.49732 R9 2.61356 0.00001 0.00000 0.00003 0.00003 2.61359 R10 2.05808 0.00000 0.00000 0.00000 0.00000 2.05809 R11 2.05471 0.00000 0.00000 0.00001 0.00001 2.05471 R12 2.04840 0.00003 0.00000 0.00012 0.00012 2.04852 R13 4.79975 -0.00001 0.00000 -0.00008 -0.00008 4.79966 R14 4.58186 0.00001 0.00000 0.00046 0.00046 4.58232 R15 2.61911 -0.00001 0.00000 -0.00001 -0.00001 2.61911 R16 2.04882 0.00001 0.00000 0.00001 0.00001 2.04882 R17 2.05275 0.00001 0.00000 0.00003 0.00003 2.05278 R18 2.05277 0.00000 0.00000 0.00001 0.00001 2.05278 R19 2.04889 -0.00002 0.00000 -0.00007 -0.00007 2.04882 A1 2.07112 0.00000 0.00000 0.00003 0.00003 2.07115 A2 2.12993 0.00000 0.00000 -0.00007 -0.00007 2.12987 A3 2.05788 0.00000 0.00000 0.00004 0.00004 2.05793 A4 2.10594 0.00000 0.00000 -0.00002 -0.00002 2.10592 A5 2.09479 0.00000 0.00000 0.00006 0.00006 2.09485 A6 1.64185 -0.00001 0.00000 -0.00009 -0.00009 1.64176 A7 1.99814 0.00000 0.00000 0.00003 0.00003 1.99816 A8 1.90632 0.00001 0.00000 0.00000 0.00000 1.90632 A9 1.54663 0.00000 0.00000 -0.00004 -0.00004 1.54659 A10 1.20265 0.00000 0.00000 0.00007 0.00007 1.20272 A11 1.48760 0.00000 0.00000 0.00011 0.00011 1.48771 A12 2.12983 0.00000 0.00000 0.00003 0.00003 2.12987 A13 2.05795 0.00000 0.00000 -0.00002 -0.00002 2.05793 A14 2.07115 0.00000 0.00000 0.00000 0.00000 2.07115 A15 2.09487 0.00000 0.00000 -0.00002 -0.00002 2.09485 A16 2.10584 0.00000 0.00000 0.00008 0.00008 2.10592 A17 1.64211 -0.00001 0.00000 -0.00034 -0.00034 1.64176 A18 1.99822 0.00000 0.00000 -0.00006 -0.00006 1.99816 A19 1.54650 0.00000 0.00000 0.00009 0.00009 1.54658 A20 1.90607 0.00000 0.00000 0.00025 0.00025 1.90632 A21 1.20295 -0.00001 0.00000 -0.00023 -0.00023 1.20272 A22 1.72622 0.00001 0.00000 0.00006 0.00006 1.72628 A23 2.04158 -0.00001 0.00000 -0.00025 -0.00025 2.04133 A24 2.09539 0.00000 0.00000 -0.00009 -0.00009 2.09531 A25 2.09411 0.00000 0.00000 0.00004 0.00004 2.09416 A26 2.00982 0.00001 0.00000 0.00014 0.00014 2.00995 A27 1.72639 0.00000 0.00000 -0.00011 -0.00011 1.72628 A28 1.30238 0.00000 0.00000 0.00020 0.00020 1.30258 A29 2.04132 0.00001 0.00000 0.00000 0.00000 2.04132 A30 2.09418 0.00000 0.00000 -0.00002 -0.00002 2.09416 A31 2.09529 0.00000 0.00000 0.00002 0.00002 2.09531 A32 2.00998 0.00000 0.00000 -0.00003 -0.00003 2.00995 A33 1.10694 0.00000 0.00000 0.00021 0.00021 1.10715 A34 1.10713 0.00000 0.00000 0.00002 0.00002 1.10715 D1 -2.80271 0.00000 0.00000 -0.00014 -0.00014 -2.80285 D2 -0.11428 0.00000 0.00000 0.00004 0.00004 -0.11424 D3 1.46967 0.00000 0.00000 -0.00006 -0.00006 1.46961 D4 0.57873 0.00000 0.00000 -0.00018 -0.00018 0.57854 D5 -3.01603 0.00000 0.00000 -0.00001 -0.00001 -3.01604 D6 -1.43208 0.00000 0.00000 -0.00011 -0.00011 -1.43219 D7 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D8 2.90358 0.00000 0.00000 -0.00005 -0.00005 2.90353 D9 -2.90340 0.00000 0.00000 -0.00013 -0.00013 -2.90353 D10 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D11 -1.76488 0.00000 0.00000 0.00010 0.00010 -1.76478 D12 -2.13129 0.00000 0.00000 0.00008 0.00008 -2.13122 D13 1.80633 0.00000 0.00000 -0.00007 -0.00007 1.80626 D14 1.43992 0.00000 0.00000 -0.00010 -0.00010 1.43982 D15 0.10447 0.00000 0.00000 -0.00003 -0.00003 0.10444 D16 -0.26194 0.00000 0.00000 -0.00005 -0.00005 -0.26199 D17 1.92696 0.00001 0.00000 0.00005 0.00005 1.92701 D18 -0.24581 0.00000 0.00000 0.00012 0.00012 -0.24569 D19 -2.26179 0.00001 0.00000 0.00011 0.00011 -2.26168 D20 2.01470 0.00000 0.00000 -0.00007 -0.00007 2.01463 D21 -0.26185 0.00001 0.00000 0.00016 0.00016 -0.26170 D22 3.01601 0.00000 0.00000 0.00003 0.00003 3.01604 D23 -0.57858 0.00001 0.00000 0.00004 0.00004 -0.57854 D24 1.43206 0.00000 0.00000 0.00013 0.00013 1.43219 D25 0.11424 0.00000 0.00000 0.00000 0.00000 0.11424 D26 2.80284 0.00001 0.00000 0.00000 0.00000 2.80285 D27 -1.46971 0.00000 0.00000 0.00010 0.00010 -1.46961 D28 1.76492 -0.00001 0.00000 -0.00013 -0.00013 1.76478 D29 -1.80614 0.00000 0.00000 -0.00012 -0.00012 -1.80625 D30 -0.10453 0.00000 0.00000 0.00009 0.00009 -0.10444 D31 -1.92680 0.00000 0.00000 -0.00021 -0.00021 -1.92701 D32 2.26188 0.00000 0.00000 -0.00019 -0.00019 2.26169 D33 0.24589 0.00000 0.00000 -0.00020 -0.00020 0.24570 D34 -2.01444 0.00000 0.00000 -0.00018 -0.00018 -2.01462 D35 2.19550 0.00000 0.00000 -0.00019 -0.00019 2.19532 D36 0.26194 0.00000 0.00000 -0.00024 -0.00024 0.26170 D37 -0.00021 0.00001 0.00000 0.00020 0.00020 0.00000 D38 1.34937 0.00001 0.00000 0.00037 0.00037 1.34974 D39 -2.24091 0.00000 0.00000 0.00028 0.00028 -2.24063 D40 2.24076 0.00001 0.00000 -0.00014 -0.00014 2.24063 D41 -2.69284 0.00000 0.00000 0.00003 0.00003 -2.69281 D42 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D43 -1.34988 0.00001 0.00000 0.00013 0.00013 -1.34975 D44 -0.00030 0.00000 0.00000 0.00030 0.00030 0.00000 D45 2.69260 0.00000 0.00000 0.00020 0.00020 2.69281 D46 0.11551 0.00000 0.00000 -0.00006 -0.00006 0.11544 D47 -1.97335 0.00000 0.00000 0.00016 0.00016 -1.97319 D48 1.59663 0.00000 0.00000 -0.00007 -0.00007 1.59656 D49 -0.11555 0.00000 0.00000 0.00011 0.00011 -0.11545 D50 1.97322 0.00000 0.00000 -0.00003 -0.00003 1.97319 D51 -1.59644 0.00000 0.00000 -0.00012 -0.00012 -1.59656 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000625 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-2.365409D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3831 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0891 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4072 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0841 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0873 -DE/DX = 0.0 ! ! R6 R(2,13) 2.5403 -DE/DX = 0.0 ! ! R7 R(4,11) 2.4251 -DE/DX = 0.0 ! ! R8 R(4,14) 2.38 -DE/DX = 0.0 ! ! R9 R(6,7) 1.383 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0891 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0873 -DE/DX = 0.0 ! ! R12 R(7,10) 1.084 -DE/DX = 0.0 ! ! R13 R(7,16) 2.5399 -DE/DX = 0.0 ! ! R14 R(10,12) 2.4246 -DE/DX = 0.0 ! ! R15 R(11,12) 1.386 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0842 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0863 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0863 -DE/DX = 0.0 ! ! R19 R(12,16) 1.0842 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.6663 -DE/DX = 0.0 ! ! A2 A(2,1,6) 122.0362 -DE/DX = 0.0 ! ! A3 A(3,1,6) 117.908 -DE/DX = 0.0 ! ! A4 A(1,2,4) 120.6616 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.0226 -DE/DX = 0.0 ! ! A6 A(1,2,13) 94.0712 -DE/DX = 0.0 ! ! A7 A(4,2,5) 114.4847 -DE/DX = 0.0 ! ! A8 A(4,2,13) 109.2243 -DE/DX = 0.0 ! ! A9 A(5,2,13) 88.6154 -DE/DX = 0.0 ! ! A10 A(2,4,11) 68.9067 -DE/DX = 0.0 ! ! A11 A(2,4,14) 85.2333 -DE/DX = 0.0 ! ! A12 A(1,6,7) 122.0305 -DE/DX = 0.0 ! ! A13 A(1,6,8) 117.9117 -DE/DX = 0.0 ! ! A14 A(7,6,8) 118.6683 -DE/DX = 0.0 ! ! A15 A(6,7,9) 120.027 -DE/DX = 0.0 ! ! A16 A(6,7,10) 120.6558 -DE/DX = 0.0 ! ! A17 A(6,7,16) 94.0859 -DE/DX = 0.0 ! ! A18 A(9,7,10) 114.4895 -DE/DX = 0.0 ! ! A19 A(9,7,16) 88.6077 -DE/DX = 0.0 ! ! A20 A(10,7,16) 109.2097 -DE/DX = 0.0 ! ! A21 A(7,10,12) 68.9239 -DE/DX = 0.0 ! ! A22 A(4,11,12) 98.9049 -DE/DX = 0.0 ! ! A23 A(4,11,13) 116.974 -DE/DX = 0.0 ! ! A24 A(12,11,13) 120.0573 -DE/DX = 0.0 ! ! A25 A(12,11,14) 119.9839 -DE/DX = 0.0 ! ! A26 A(13,11,14) 115.154 -DE/DX = 0.0 ! ! A27 A(10,12,11) 98.9147 -DE/DX = 0.0 ! ! A28 A(10,12,15) 74.6209 -DE/DX = 0.0 ! ! A29 A(10,12,16) 116.959 -DE/DX = 0.0 ! ! A30 A(11,12,15) 119.9876 -DE/DX = 0.0 ! ! A31 A(11,12,16) 120.0513 -DE/DX = 0.0 ! ! A32 A(15,12,16) 115.1635 -DE/DX = 0.0 ! ! A33 A(2,13,11) 63.4228 -DE/DX = 0.0 ! ! A34 A(7,16,12) 63.4338 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -160.5835 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -6.5477 -DE/DX = 0.0 ! ! D3 D(3,1,2,13) 84.2059 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 33.1585 -DE/DX = 0.0 ! ! D5 D(6,1,2,5) -172.8057 -DE/DX = 0.0 ! ! D6 D(6,1,2,13) -82.0521 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 0.0046 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 166.3627 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -166.3528 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) 0.0053 -DE/DX = 0.0 ! ! D11 D(1,2,4,11) -101.1204 -DE/DX = 0.0 ! ! D12 D(1,2,4,14) -122.1141 -DE/DX = 0.0 ! ! D13 D(5,2,4,11) 103.495 -DE/DX = 0.0 ! ! D14 D(5,2,4,14) 82.5013 -DE/DX = 0.0 ! ! D15 D(13,2,4,11) 5.9858 -DE/DX = 0.0 ! ! D16 D(13,2,4,14) -15.0079 -DE/DX = 0.0 ! ! D17 D(1,2,13,11) 110.4068 -DE/DX = 0.0 ! ! D18 D(4,2,13,11) -14.0837 -DE/DX = 0.0 ! ! D19 D(5,2,13,11) -129.591 -DE/DX = 0.0 ! ! D20 D(2,4,11,12) 115.4336 -DE/DX = 0.0 ! ! D21 D(2,4,11,13) -15.003 -DE/DX = 0.0 ! ! D22 D(1,6,7,9) 172.8044 -DE/DX = 0.0 ! ! D23 D(1,6,7,10) -33.1501 -DE/DX = 0.0 ! ! D24 D(1,6,7,16) 82.0508 -DE/DX = 0.0 ! ! D25 D(8,6,7,9) 6.5456 -DE/DX = 0.0 ! ! D26 D(8,6,7,10) 160.591 -DE/DX = 0.0 ! ! D27 D(8,6,7,16) -84.208 -DE/DX = 0.0 ! ! D28 D(6,7,10,12) 101.1222 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) -103.484 -DE/DX = 0.0 ! ! D30 D(16,7,10,12) -5.9891 -DE/DX = 0.0 ! ! D31 D(6,7,16,12) -110.3976 -DE/DX = 0.0 ! ! D32 D(9,7,16,12) 129.5962 -DE/DX = 0.0 ! ! D33 D(10,7,16,12) 14.0887 -DE/DX = 0.0 ! ! D34 D(7,10,12,11) -115.419 -DE/DX = 0.0 ! ! D35 D(7,10,12,15) 125.7931 -DE/DX = 0.0 ! ! D36 D(7,10,12,16) 15.0082 -DE/DX = 0.0 ! ! D37 D(4,11,12,10) -0.0118 -DE/DX = 0.0 ! ! D38 D(4,11,12,15) 77.3132 -DE/DX = 0.0 ! ! D39 D(4,11,12,16) -128.3947 -DE/DX = 0.0 ! ! D40 D(13,11,12,10) 128.3864 -DE/DX = 0.0 ! ! D41 D(13,11,12,15) -154.2886 -DE/DX = 0.0 ! ! D42 D(13,11,12,16) 0.0035 -DE/DX = 0.0 ! ! D43 D(14,11,12,10) -77.3424 -DE/DX = 0.0 ! ! D44 D(14,11,12,15) -0.0174 -DE/DX = 0.0 ! ! D45 D(14,11,12,16) 154.2747 -DE/DX = 0.0 ! ! D46 D(4,11,13,2) 6.6181 -DE/DX = 0.0 ! ! D47 D(12,11,13,2) -113.0648 -DE/DX = 0.0 ! ! D48 D(14,11,13,2) 91.4801 -DE/DX = 0.0 ! ! D49 D(10,12,16,7) -6.6207 -DE/DX = 0.0 ! ! D50 D(11,12,16,7) 113.0569 -DE/DX = 0.0 ! ! 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0002306,-0.00000897,0.00001343,-0.00000140,0.00000073,-0.00003329,0.00 002094,-0.00000652,-0.00001947,-0.00000452,0.00000507,0.00000997,-0.00 001266,0.00000037,0.00000262,0.00000625,0.00000936,0.00001395,-0.00001 638|||@ I think that all right-thinking people in this country are sick and tired of being told that ordinary, decent people are fed up in this country with being sick and tired. I'm certainly not! But I'm sick and tired of being told that I am! -- Monty Python Job cpu time: 0 days 0 hours 1 minutes 24.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 24 13:52:06 2013.