Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4832. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_631g.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rb3lyp/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=-5,116=1,140=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=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=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; -------------- opt_da_ts_631g -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.25544 0.6982 0.28658 C -0.38441 1.41395 -0.51247 C -0.38308 -1.41453 -0.51211 C -1.25469 -0.69927 0.28678 H -1.84364 1.22196 1.05713 H -1.84243 -1.22341 1.05742 C 1.45548 0.6922 0.2524 H 1.99999 1.24298 -0.52904 H 1.29974 1.24162 1.19213 C 1.45654 -0.69071 0.25172 H 2.00158 -1.23987 -0.53048 H 1.30191 -1.2412 1.19101 H -0.27104 -2.4984 -0.36985 H -0.27352 2.498 -0.37074 H -0.08913 -1.04762 -1.50742 H -0.08989 1.04692 -1.50759 Add virtual bond connecting atoms C7 and C2 Dist= 4.00D+00. Add virtual bond connecting atoms C10 and C3 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3975 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1018 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1192 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0989 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.1008 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3819 calculate D2E/DX2 analytically ! ! R8 R(3,10) 2.1193 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0989 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.1008 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.1018 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1002 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0996 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.3829 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.1002 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.179 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.6479 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.3946 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 99.3312 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.0003 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 121.2446 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 101.6429 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 88.8784 calculate D2E/DX2 analytically ! ! A9 A(14,2,16) 114.7418 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 99.344 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 120.0005 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 121.2418 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 101.6368 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 88.8682 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 114.7454 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 121.1896 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 118.3926 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 119.6416 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 90.1627 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 90.8776 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 109.9416 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 115.2734 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 119.9921 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 120.0105 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 109.9404 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 90.1897 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 90.8493 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 119.9907 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 120.0054 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 115.2817 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -59.7713 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -169.1023 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 34.6154 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 109.9603 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) 0.6293 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -155.653 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0071 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 169.8638 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -169.8639 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0071 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 174.0834 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -70.6372 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 51.8887 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -62.4665 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 52.8129 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) 175.3388 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 52.5811 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) 167.8605 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,10) -69.6136 calculate D2E/DX2 analytically ! ! D20 D(10,3,4,1) 59.7612 calculate D2E/DX2 analytically ! ! D21 D(10,3,4,6) -109.9853 calculate D2E/DX2 analytically ! ! D22 D(13,3,4,1) 169.0934 calculate D2E/DX2 analytically ! ! D23 D(13,3,4,6) -0.653 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,1) -34.6206 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,6) 155.633 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) -51.7898 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,11) -173.9943 calculate D2E/DX2 analytically ! ! D28 D(4,3,10,12) 70.7178 calculate D2E/DX2 analytically ! ! D29 D(13,3,10,7) -175.2427 calculate D2E/DX2 analytically ! ! D30 D(13,3,10,11) 62.5528 calculate D2E/DX2 analytically ! ! D31 D(13,3,10,12) -52.7352 calculate D2E/DX2 analytically ! ! D32 D(15,3,10,7) 69.7088 calculate D2E/DX2 analytically ! ! D33 D(15,3,10,11) -52.4957 calculate D2E/DX2 analytically ! ! D34 D(15,3,10,12) -167.7837 calculate D2E/DX2 analytically ! ! D35 D(2,7,10,3) -0.0555 calculate D2E/DX2 analytically ! ! D36 D(2,7,10,11) 102.2688 calculate D2E/DX2 analytically ! ! D37 D(2,7,10,12) -103.218 calculate D2E/DX2 analytically ! ! D38 D(8,7,10,3) -102.3475 calculate D2E/DX2 analytically ! ! D39 D(8,7,10,11) -0.0231 calculate D2E/DX2 analytically ! ! D40 D(8,7,10,12) 154.49 calculate D2E/DX2 analytically ! ! D41 D(9,7,10,3) 103.146 calculate D2E/DX2 analytically ! ! D42 D(9,7,10,11) -154.5297 calculate D2E/DX2 analytically ! ! D43 D(9,7,10,12) -0.0165 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 99 maximum allowed number of steps= 100. 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 -1.255436 0.698198 0.286582 2 6 0 -0.384411 1.413951 -0.512473 3 6 0 -0.383080 -1.414530 -0.512105 4 6 0 -1.254685 -0.699266 0.286777 5 1 0 -1.843636 1.221960 1.057132 6 1 0 -1.842432 -1.223414 1.057420 7 6 0 1.455478 0.692199 0.252397 8 1 0 1.999990 1.242977 -0.529037 9 1 0 1.299743 1.241618 1.192129 10 6 0 1.456537 -0.690713 0.251724 11 1 0 2.001584 -1.239873 -0.530477 12 1 0 1.301907 -1.241198 1.191013 13 1 0 -0.271040 -2.498402 -0.369851 14 1 0 -0.273519 2.498004 -0.370737 15 1 0 -0.089127 -1.047624 -1.507422 16 1 0 -0.089890 1.046918 -1.507585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381838 0.000000 3 C 2.421265 2.828481 0.000000 4 C 1.397464 2.421129 1.381850 0.000000 5 H 1.101841 2.151710 3.398059 2.152073 0.000000 6 H 2.152057 3.397953 2.151660 1.101848 2.445374 7 C 2.711136 2.119232 2.898804 3.046693 3.436917 8 H 3.399973 2.390580 3.569545 3.876954 4.158105 9 H 2.764826 2.402445 3.576511 3.333436 3.146338 10 C 3.047144 2.898741 2.119325 2.711462 3.898479 11 H 3.877097 3.568764 2.391122 3.400507 4.833926 12 H 3.334555 3.577059 2.402048 2.765411 3.997438 13 H 3.408547 3.916593 1.098894 2.153046 4.283740 14 H 2.153028 1.098889 3.916620 3.408452 2.476361 15 H 2.761634 2.671417 1.100765 2.167724 3.847889 16 H 2.167750 1.100774 2.671267 2.761456 3.111919 6 7 8 9 10 6 H 0.000000 7 C 3.897928 0.000000 8 H 4.833646 1.100222 0.000000 9 H 3.995972 1.099641 1.858160 0.000000 10 C 3.437457 1.382913 2.155014 2.154727 0.000000 11 H 4.159104 2.155000 2.482851 3.101250 1.100223 12 H 3.147226 2.154671 3.101132 2.482817 1.099640 13 H 2.476281 3.680760 4.379593 4.346825 2.576551 14 H 4.283698 2.576559 2.601729 2.548766 3.680824 15 H 3.111815 2.917148 3.250923 3.802258 2.368767 16 H 3.847735 2.368866 2.315943 3.042605 2.916499 11 12 13 14 15 11 H 0.000000 12 H 1.858246 0.000000 13 H 2.602790 2.547748 0.000000 14 H 4.378737 4.347719 4.996407 0.000000 15 H 2.315697 3.042038 1.852543 3.727939 0.000000 16 H 3.249372 3.801974 3.727807 1.852510 2.094542 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 -1.255436 -0.698198 -0.286582 2 6 0 -0.384411 -1.413951 0.512473 3 6 0 -0.383080 1.414530 0.512105 4 6 0 -1.254685 0.699266 -0.286777 5 1 0 -1.843636 -1.221960 -1.057132 6 1 0 -1.842432 1.223414 -1.057420 7 6 0 1.455478 -0.692199 -0.252397 8 1 0 1.999990 -1.242977 0.529037 9 1 0 1.299743 -1.241618 -1.192129 10 6 0 1.456537 0.690713 -0.251724 11 1 0 2.001584 1.239873 0.530477 12 1 0 1.301907 1.241198 -1.191013 13 1 0 -0.271040 2.498402 0.369851 14 1 0 -0.273519 -2.498004 0.370737 15 1 0 -0.089127 1.047624 1.507422 16 1 0 -0.089890 -1.046918 1.507585 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764368 3.8583184 2.4541562 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 228.6242053169 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= 2.07D-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) = -234.541182106 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0105 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=19573655. 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= 1.24D-01 1.57D-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= 2.10D-02 4.73D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.45D-04 1.69D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.72D-07 7.66D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.95D-10 1.96D-06. 24 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.24D-13 4.77D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 249 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 -- -10.18910 -10.18909 -10.18317 -10.18257 -10.17142 Alpha occ. eigenvalues -- -10.17088 -0.80660 -0.73844 -0.71278 -0.61431 Alpha occ. eigenvalues -- -0.57356 -0.50904 -0.48555 -0.46151 -0.41833 Alpha occ. eigenvalues -- -0.40154 -0.39779 -0.36361 -0.35366 -0.33751 Alpha occ. eigenvalues -- -0.33229 -0.22539 -0.21155 Alpha virt. eigenvalues -- 0.00309 0.02651 0.08946 0.10637 0.13489 Alpha virt. eigenvalues -- 0.13642 0.14418 0.14923 0.17124 0.20231 Alpha virt. eigenvalues -- 0.20238 0.23632 0.24777 0.29438 0.32704 Alpha virt. eigenvalues -- 0.36785 0.42894 0.47526 0.50831 0.51991 Alpha virt. eigenvalues -- 0.56070 0.56469 0.58043 0.61249 0.63515 Alpha virt. eigenvalues -- 0.64130 0.65382 0.68950 0.69745 0.75287 Alpha virt. eigenvalues -- 0.76194 0.81580 0.84577 0.85527 0.85817 Alpha virt. eigenvalues -- 0.86436 0.87623 0.88832 0.92999 0.94785 Alpha virt. eigenvalues -- 0.95458 0.97814 1.02249 1.07187 1.10052 Alpha virt. eigenvalues -- 1.13938 1.18509 1.26405 1.27580 1.40324 Alpha virt. eigenvalues -- 1.46969 1.50327 1.56767 1.64389 1.64833 Alpha virt. eigenvalues -- 1.73136 1.78258 1.79332 1.93906 1.94397 Alpha virt. eigenvalues -- 1.96301 1.96760 2.01133 2.05138 2.06806 Alpha virt. eigenvalues -- 2.09557 2.14006 2.20946 2.21758 2.23273 Alpha virt. eigenvalues -- 2.27597 2.29255 2.44902 2.52527 2.58073 Alpha virt. eigenvalues -- 2.60873 2.61716 2.66858 2.70984 2.87613 Alpha virt. eigenvalues -- 3.05411 4.14009 4.23686 4.27676 4.30718 Alpha virt. eigenvalues -- 4.44650 4.54438 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.797649 0.532710 -0.044834 0.589158 0.369464 -0.043504 2 C 0.532710 5.122626 -0.035492 -0.044850 -0.059941 0.006701 3 C -0.044834 -0.035492 5.122640 0.532720 0.006700 -0.059944 4 C 0.589158 -0.044850 0.532720 4.797675 -0.043500 0.369459 5 H 0.369464 -0.059941 0.006700 -0.043500 0.617859 -0.008153 6 H -0.043504 0.006701 -0.059944 0.369459 -0.008153 0.617884 7 C -0.027128 0.135078 -0.021043 -0.033090 0.001085 0.000023 8 H 0.000670 -0.014084 0.001385 0.000971 -0.000079 0.000009 9 H -0.004246 -0.015473 0.001284 0.000700 0.000785 -0.000015 10 C -0.033079 -0.021038 0.135028 -0.027112 0.000023 0.001087 11 H 0.000970 0.001380 -0.014063 0.000672 0.000009 -0.000079 12 H 0.000700 0.001287 -0.015471 -0.004256 -0.000015 0.000782 13 H 0.005409 0.000518 0.361275 -0.027426 -0.000154 -0.006839 14 H -0.027428 0.361264 0.000518 0.005411 -0.006837 -0.000154 15 H -0.013277 0.005830 0.369184 -0.028650 -0.000027 0.004945 16 H -0.028639 0.369179 0.005832 -0.013286 0.004944 -0.000027 7 8 9 10 11 12 1 C -0.027128 0.000670 -0.004246 -0.033079 0.000970 0.000700 2 C 0.135078 -0.014084 -0.015473 -0.021038 0.001380 0.001287 3 C -0.021043 0.001385 0.001284 0.135028 -0.014063 -0.015471 4 C -0.033090 0.000971 0.000700 -0.027112 0.000672 -0.004256 5 H 0.001085 -0.000079 0.000785 0.000023 0.000009 -0.000015 6 H 0.000023 0.000009 -0.000015 0.001087 -0.000079 0.000782 7 C 5.055283 0.373471 0.381347 0.538461 -0.037924 -0.034285 8 H 0.373471 0.574325 -0.038593 -0.037919 -0.008050 0.004507 9 H 0.381347 -0.038593 0.558400 -0.034281 0.004508 -0.008098 10 C 0.538461 -0.037919 -0.034281 5.055319 0.373478 0.381359 11 H -0.037924 -0.008050 0.004508 0.373478 0.574326 -0.038589 12 H -0.034285 0.004507 -0.008098 0.381359 -0.038589 0.558382 13 H 0.001570 -0.000044 -0.000047 -0.008550 0.000299 -0.001431 14 H -0.008547 0.000296 -0.001427 0.001570 -0.000044 -0.000047 15 H -0.008317 0.000787 -0.000008 -0.021427 -0.003816 0.001793 16 H -0.021433 -0.003815 0.001795 -0.008327 0.000791 -0.000008 13 14 15 16 1 C 0.005409 -0.027428 -0.013277 -0.028639 2 C 0.000518 0.361264 0.005830 0.369179 3 C 0.361275 0.000518 0.369184 0.005832 4 C -0.027426 0.005411 -0.028650 -0.013286 5 H -0.000154 -0.006837 -0.000027 0.004944 6 H -0.006839 -0.000154 0.004945 -0.000027 7 C 0.001570 -0.008547 -0.008317 -0.021433 8 H -0.000044 0.000296 0.000787 -0.003815 9 H -0.000047 -0.001427 -0.000008 0.001795 10 C -0.008550 0.001570 -0.021427 -0.008327 11 H 0.000299 -0.000044 -0.003816 0.000791 12 H -0.001431 -0.000047 0.001793 -0.000008 13 H 0.574311 -0.000009 -0.040176 -0.000094 14 H -0.000009 0.574326 -0.000094 -0.040181 15 H -0.040176 -0.000094 0.570074 0.007048 16 H -0.000094 -0.040181 0.007048 0.570090 Mulliken charges: 1 1 C -0.074596 2 C -0.345696 3 C -0.345719 4 C -0.074596 5 H 0.117839 6 H 0.117825 7 C -0.294552 8 H 0.146165 9 H 0.153368 10 C -0.294593 11 H 0.146132 12 H 0.153389 13 H 0.141388 14 H 0.141383 15 H 0.156132 16 H 0.156131 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043243 2 C -0.048182 3 C -0.048199 4 C 0.043229 7 C 0.004980 10 C 0.004928 APT charges: 1 1 C -0.506259 2 C -0.800134 3 C -0.800137 4 C -0.506457 5 H 0.486375 6 H 0.486349 7 C -0.855914 8 H 0.448064 9 H 0.385200 10 C -0.855870 11 H 0.448042 12 H 0.385267 13 H 0.511003 14 H 0.511016 15 H 0.331747 16 H 0.331707 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.019884 2 C 0.042589 3 C 0.042613 4 C -0.020108 7 C -0.022649 10 C -0.022561 Electronic spatial extent (au): = 581.8764 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4785 Y= -0.0006 Z= 0.0509 Tot= 0.4812 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.1549 YY= -35.7499 ZZ= -36.9500 XY= 0.0031 XZ= 2.6899 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2034 YY= 2.2017 ZZ= 1.0016 XY= 0.0031 XZ= 2.6899 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8934 YYY= -0.0031 ZZZ= 0.4787 XYY= 1.1878 XXY= -0.0006 XXZ= -1.2456 XZZ= 0.9447 YZZ= 0.0001 YYZ= -1.5375 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -383.5324 YYYY= -310.7020 ZZZZ= -106.8376 XXXY= 0.0126 XXXZ= 16.2784 YYYX= 0.0125 YYYZ= -0.0159 ZZZX= 3.0087 ZZZY= 0.0023 XXYY= -115.3652 XXZZ= -77.2133 YYZZ= -72.4076 XXYZ= -0.0033 YYXZ= 4.6869 ZZXY= 0.0025 N-N= 2.286242053169D+02 E-N=-9.993293921523D+02 KE= 2.321130794984D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 125.871 0.011 132.878 8.559 -0.006 76.638 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 -0.024503659 -0.010545914 0.008701021 2 6 0.026230755 0.006319258 -0.005145400 3 6 0.026226580 -0.006272039 -0.005153240 4 6 -0.024537723 0.010482368 0.008712674 5 1 0.006246766 -0.003549115 -0.004968677 6 1 0.006249199 0.003557649 -0.004962266 7 6 -0.006625413 0.036599820 -0.004367221 8 1 0.001084332 -0.005220580 0.009905831 9 1 0.007761505 -0.005715394 -0.007797848 10 6 -0.006598029 -0.036583256 -0.004348446 11 1 0.001067516 0.005205874 0.009911204 12 1 0.007767987 0.005727286 -0.007797535 13 1 -0.004017120 0.006751443 -0.004181923 14 1 -0.004002711 -0.006752784 -0.004172952 15 1 -0.006169905 -0.004926961 0.007831504 16 1 -0.006180081 0.004922347 0.007833274 ------------------------------------------------------------------- Cartesian Forces: Max 0.036599820 RMS 0.012081109 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023441158 RMS 0.005389321 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04508 0.00172 0.00573 0.01282 0.01483 Eigenvalues --- 0.01563 0.01982 0.02481 0.03135 0.03227 Eigenvalues --- 0.03395 0.03426 0.04282 0.04778 0.05274 Eigenvalues --- 0.05390 0.05455 0.05562 0.06153 0.06259 Eigenvalues --- 0.06685 0.07262 0.07613 0.11877 0.12160 Eigenvalues --- 0.13237 0.17000 0.17311 0.32773 0.32784 Eigenvalues --- 0.32807 0.32978 0.33026 0.33092 0.33432 Eigenvalues --- 0.33474 0.33712 0.33735 0.38523 0.46631 Eigenvalues --- 0.46873 0.51955 Eigenvectors required to have negative eigenvalues: R4 R8 D40 D42 D24 1 -0.56431 -0.56425 -0.20128 0.20100 -0.17903 D3 D25 D6 R14 A14 1 0.17897 -0.16397 0.16387 0.12286 0.10658 RFO step: Lambda0=4.618972246D-03 Lambda=-9.24696637D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.834 Iteration 1 RMS(Cart)= 0.04712000 RMS(Int)= 0.00056866 Iteration 2 RMS(Cart)= 0.00052939 RMS(Int)= 0.00031104 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00031104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61130 0.01716 0.00000 0.00376 0.00354 2.61484 R2 2.64082 -0.00738 0.00000 0.01077 0.01035 2.65118 R3 2.08218 -0.00850 0.00000 -0.02054 -0.02054 2.06164 R4 4.00477 0.00036 0.00000 0.19473 0.19487 4.19964 R5 2.07660 -0.00760 0.00000 -0.01865 -0.01865 2.05795 R6 2.08016 -0.01038 0.00000 -0.02771 -0.02771 2.05245 R7 2.61132 0.01714 0.00000 0.00373 0.00351 2.61483 R8 4.00494 0.00038 0.00000 0.19495 0.19509 4.20003 R9 2.07661 -0.00761 0.00000 -0.01866 -0.01866 2.05795 R10 2.08015 -0.01037 0.00000 -0.02770 -0.02770 2.05245 R11 2.08219 -0.00850 0.00000 -0.02055 -0.02055 2.06164 R12 2.07912 -0.00911 0.00000 -0.02291 -0.02291 2.05620 R13 2.07802 -0.01062 0.00000 -0.02554 -0.02554 2.05248 R14 2.61333 0.02344 0.00000 0.00700 0.00742 2.62074 R15 2.07912 -0.00911 0.00000 -0.02291 -0.02291 2.05621 R16 2.07802 -0.01062 0.00000 -0.02555 -0.02555 2.05247 A1 2.11497 -0.00197 0.00000 0.00965 0.00950 2.12447 A2 2.08825 0.00009 0.00000 -0.01229 -0.01251 2.07574 A3 2.06638 0.00155 0.00000 -0.00330 -0.00363 2.06275 A4 1.73366 0.00879 0.00000 0.03039 0.02985 1.76350 A5 2.09440 -0.00119 0.00000 0.00143 0.00041 2.09481 A6 2.11612 -0.00161 0.00000 -0.00609 -0.00546 2.11065 A7 1.77400 -0.00023 0.00000 0.02538 0.02554 1.79954 A8 1.55122 -0.00172 0.00000 -0.04547 -0.04550 1.50572 A9 2.00262 -0.00011 0.00000 -0.00070 -0.00039 2.00223 A10 1.73388 0.00879 0.00000 0.03031 0.02977 1.76365 A11 2.09440 -0.00120 0.00000 0.00141 0.00038 2.09479 A12 2.11607 -0.00160 0.00000 -0.00601 -0.00538 2.11068 A13 1.77390 -0.00022 0.00000 0.02545 0.02560 1.79950 A14 1.55104 -0.00172 0.00000 -0.04551 -0.04554 1.50550 A15 2.00268 -0.00012 0.00000 -0.00074 -0.00042 2.00226 A16 2.11516 -0.00199 0.00000 0.00955 0.00940 2.12455 A17 2.06634 0.00156 0.00000 -0.00329 -0.00361 2.06273 A18 2.08814 0.00011 0.00000 -0.01222 -0.01244 2.07570 A19 1.57364 0.00412 0.00000 0.00278 0.00269 1.57633 A20 1.58611 0.00390 0.00000 0.00034 0.00020 1.58632 A21 1.91884 -0.00295 0.00000 -0.01094 -0.01065 1.90819 A22 2.01190 -0.00054 0.00000 -0.00046 -0.00046 2.01144 A23 2.09426 -0.00058 0.00000 0.00366 0.00338 2.09764 A24 2.09458 -0.00094 0.00000 0.00031 0.00052 2.09510 A25 1.91882 -0.00294 0.00000 -0.01094 -0.01065 1.90817 A26 1.57411 0.00411 0.00000 0.00267 0.00258 1.57669 A27 1.58562 0.00390 0.00000 0.00039 0.00025 1.58587 A28 2.09423 -0.00058 0.00000 0.00366 0.00337 2.09760 A29 2.09449 -0.00093 0.00000 0.00042 0.00063 2.09512 A30 2.01205 -0.00054 0.00000 -0.00055 -0.00055 2.01150 D1 -1.04321 0.00213 0.00000 0.01527 0.01588 -1.02732 D2 -2.95139 -0.00303 0.00000 -0.03645 -0.03609 -2.98748 D3 0.60415 0.00521 0.00000 -0.02119 -0.02098 0.58317 D4 1.91917 0.00018 0.00000 -0.02396 -0.02359 1.89558 D5 0.01098 -0.00498 0.00000 -0.07568 -0.07556 -0.06458 D6 -2.71666 0.00326 0.00000 -0.06042 -0.06045 -2.77711 D7 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D8 2.96468 -0.00207 0.00000 -0.03978 -0.04020 2.92449 D9 -2.96468 0.00207 0.00000 0.03968 0.04009 -2.92459 D10 0.00012 0.00000 0.00000 -0.00011 -0.00011 0.00002 D11 3.03833 -0.00096 0.00000 -0.02125 -0.02137 3.01696 D12 -1.23285 -0.00138 0.00000 -0.02165 -0.02177 -1.25462 D13 0.90563 -0.00143 0.00000 -0.02390 -0.02373 0.88190 D14 -1.09025 0.00080 0.00000 -0.00045 -0.00007 -1.09032 D15 0.92176 0.00038 0.00000 -0.00086 -0.00047 0.92129 D16 3.06024 0.00034 0.00000 -0.00310 -0.00243 3.05781 D17 0.91771 0.00030 0.00000 -0.00920 -0.00918 0.90853 D18 2.92972 -0.00012 0.00000 -0.00961 -0.00959 2.92013 D19 -1.21499 -0.00017 0.00000 -0.01185 -0.01155 -1.22653 D20 1.04303 -0.00214 0.00000 -0.01529 -0.01590 1.02713 D21 -1.91961 -0.00018 0.00000 0.02406 0.02369 -1.89592 D22 2.95124 0.00303 0.00000 0.03645 0.03609 2.98733 D23 -0.01140 0.00498 0.00000 0.07580 0.07568 0.06428 D24 -0.60424 -0.00522 0.00000 0.02125 0.02104 -0.58320 D25 2.71631 -0.00326 0.00000 0.06060 0.06063 2.77694 D26 -0.90390 0.00141 0.00000 0.02366 0.02349 -0.88041 D27 -3.03677 0.00095 0.00000 0.02107 0.02119 -3.01559 D28 1.23426 0.00138 0.00000 0.02156 0.02168 1.25594 D29 -3.05856 -0.00035 0.00000 0.00288 0.00221 -3.05635 D30 1.09175 -0.00081 0.00000 0.00029 -0.00009 1.09166 D31 -0.92040 -0.00038 0.00000 0.00079 0.00041 -0.92000 D32 1.21665 0.00016 0.00000 0.01167 0.01136 1.22801 D33 -0.91622 -0.00030 0.00000 0.00908 0.00906 -0.90716 D34 -2.92838 0.00013 0.00000 0.00958 0.00956 -2.91882 D35 -0.00097 0.00001 0.00000 0.00015 0.00015 -0.00082 D36 1.78493 0.00291 0.00000 -0.00201 -0.00209 1.78283 D37 -1.80149 -0.00246 0.00000 0.00686 0.00671 -1.79478 D38 -1.78630 -0.00291 0.00000 0.00216 0.00225 -1.78405 D39 -0.00040 0.00000 0.00000 0.00001 0.00001 -0.00040 D40 2.69636 -0.00537 0.00000 0.00888 0.00882 2.70518 D41 1.80024 0.00245 0.00000 -0.00668 -0.00654 1.79370 D42 -2.69705 0.00536 0.00000 -0.00884 -0.00878 -2.70583 D43 -0.00029 -0.00001 0.00000 0.00003 0.00003 -0.00026 Item Value Threshold Converged? Maximum Force 0.023441 0.000450 NO RMS Force 0.005389 0.000300 NO Maximum Displacement 0.155217 0.001800 NO RMS Displacement 0.047113 0.001200 NO Predicted change in Energy=-2.359534D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.307110 0.700866 0.265424 2 6 0 -0.422640 1.428782 -0.510792 3 6 0 -0.421349 -1.429407 -0.510481 4 6 0 -1.306406 -0.702076 0.265608 5 1 0 -1.876708 1.216002 1.040288 6 1 0 -1.875509 -1.217560 1.040607 7 6 0 1.526848 0.694237 0.263025 8 1 0 2.050140 1.242058 -0.518008 9 1 0 1.381880 1.237460 1.192305 10 6 0 1.527878 -0.692599 0.262436 11 1 0 2.051682 -1.238949 -0.519285 12 1 0 1.383957 -1.236846 1.191274 13 1 0 -0.345194 -2.508367 -0.383941 14 1 0 -0.347605 2.507873 -0.384702 15 1 0 -0.095529 -1.061557 -1.479065 16 1 0 -0.096353 1.060888 -1.479207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383712 0.000000 3 C 2.434063 2.858190 0.000000 4 C 1.402942 2.434008 1.383709 0.000000 5 H 1.090973 2.136688 3.394281 2.145786 0.000000 6 H 2.145774 3.394230 2.136664 1.090975 2.433563 7 C 2.833967 2.222354 2.983899 3.158644 3.529953 8 H 3.489668 2.479831 3.639374 3.957286 4.224819 9 H 2.894427 2.488662 3.641881 3.442013 3.262202 10 C 3.158941 2.983733 2.222560 2.834302 3.979826 11 H 3.957288 3.638562 2.480370 3.490135 4.887872 12 H 3.442930 3.642307 2.488409 2.894977 4.083038 13 H 3.412643 3.939954 1.089021 2.146749 4.271403 14 H 2.146762 1.089021 3.939979 3.412620 2.457169 15 H 2.759947 2.691904 1.086107 2.153912 3.834972 16 H 2.153899 1.086111 2.691770 2.759828 3.088944 6 7 8 9 10 6 H 0.000000 7 C 3.979402 0.000000 8 H 4.887712 1.088096 0.000000 9 H 4.081755 1.086126 1.836237 0.000000 10 C 3.530464 1.386837 2.150523 2.147347 0.000000 11 H 4.225701 2.150504 2.481008 3.083955 1.088097 12 H 3.263004 2.147358 3.083895 2.474307 1.086121 13 H 2.457109 3.765605 4.452110 4.415717 2.687604 14 H 4.271399 2.687452 2.714635 2.663084 3.765534 15 H 3.088919 2.958006 3.291529 3.821575 2.409233 16 H 3.834865 2.409271 2.358846 3.058320 2.957391 11 12 13 14 15 11 H 0.000000 12 H 1.836266 0.000000 13 H 2.715649 2.662336 0.000000 14 H 4.451221 4.416439 5.016241 0.000000 15 H 2.358635 3.057829 1.831635 3.741926 0.000000 16 H 3.290100 3.821305 3.741806 1.831621 2.122446 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 -1.297362 -0.701557 -0.292143 2 6 0 -0.427476 -1.429005 0.500811 3 6 0 -0.427685 1.429185 0.500489 4 6 0 -1.297394 0.701385 -0.292331 5 1 0 -1.851805 -1.216995 -1.077724 6 1 0 -1.851883 1.216568 -1.078052 7 6 0 1.536031 -0.693435 -0.235690 8 1 0 2.044618 -1.240978 0.555190 9 1 0 1.409100 -1.236737 -1.167559 10 6 0 1.536318 0.693402 -0.235099 11 1 0 2.044828 1.240030 0.556464 12 1 0 1.409854 1.237570 -1.166520 13 1 0 -0.349698 2.508184 0.375411 14 1 0 -0.349481 -2.508057 0.376188 15 1 0 -0.120205 1.061508 1.475116 16 1 0 -0.119914 -1.060937 1.475268 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3489868 3.5905411 2.3233859 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 225.5939882173 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= 2.22D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.000002 0.008402 -0.000261 Ang= 0.96 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) = -234.543585233 A.U. after 13 cycles NFock= 13 Conv=0.38D-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 -0.006566413 -0.002590474 0.000732240 2 6 0.007201671 0.001217120 0.001253581 3 6 0.007203270 -0.001204298 0.001249238 4 6 -0.006578152 0.002572161 0.000735822 5 1 0.001370112 -0.000596803 -0.000515333 6 1 0.001372262 0.000598812 -0.000512778 7 6 -0.002968075 0.007814034 -0.001855172 8 1 0.001356295 -0.001087915 0.001981276 9 1 0.002371361 -0.000966851 -0.000885006 10 6 -0.002967840 -0.007809388 -0.001842077 11 1 0.001351486 0.001083883 0.001982857 12 1 0.002374326 0.000970869 -0.000883642 13 1 -0.001373945 0.000944859 -0.001450770 14 1 -0.001370799 -0.000946346 -0.001445916 15 1 -0.001387643 -0.000884138 0.000727533 16 1 -0.001387916 0.000884474 0.000728145 ------------------------------------------------------------------- Cartesian Forces: Max 0.007814034 RMS 0.002911616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005335779 RMS 0.001273534 Search for a saddle point. Step number 2 out of a maximum of 99 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 --- -0.04223 0.00172 0.00573 0.01292 0.01483 Eigenvalues --- 0.01627 0.01982 0.02480 0.03123 0.03226 Eigenvalues --- 0.03362 0.03425 0.04190 0.04775 0.05274 Eigenvalues --- 0.05389 0.05443 0.05562 0.06153 0.06207 Eigenvalues --- 0.06567 0.07245 0.07611 0.11871 0.12142 Eigenvalues --- 0.13229 0.16854 0.17307 0.32779 0.32784 Eigenvalues --- 0.32832 0.32978 0.33026 0.33098 0.33432 Eigenvalues --- 0.33516 0.33735 0.33764 0.38359 0.46599 Eigenvalues --- 0.46865 0.51912 Eigenvectors required to have negative eigenvalues: R4 R8 D40 D42 D24 1 -0.57135 -0.57125 -0.19794 0.19769 -0.17579 D3 D25 D6 R14 A14 1 0.17576 -0.15368 0.15363 0.11939 0.11144 RFO step: Lambda0=4.123466818D-04 Lambda=-9.35661998D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02329835 RMS(Int)= 0.00016562 Iteration 2 RMS(Cart)= 0.00015029 RMS(Int)= 0.00010408 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61484 0.00428 0.00000 -0.00168 -0.00172 2.61311 R2 2.65118 -0.00161 0.00000 0.00711 0.00704 2.65822 R3 2.06164 -0.00136 0.00000 -0.00356 -0.00356 2.05808 R4 4.19964 0.00026 0.00000 0.08293 0.08295 4.28259 R5 2.05795 -0.00120 0.00000 -0.00335 -0.00335 2.05461 R6 2.05245 -0.00137 0.00000 -0.00396 -0.00396 2.04850 R7 2.61483 0.00427 0.00000 -0.00166 -0.00170 2.61313 R8 4.20003 0.00027 0.00000 0.08266 0.08268 4.28271 R9 2.05795 -0.00120 0.00000 -0.00335 -0.00335 2.05461 R10 2.05245 -0.00136 0.00000 -0.00395 -0.00395 2.04850 R11 2.06164 -0.00136 0.00000 -0.00356 -0.00356 2.05808 R12 2.05620 -0.00132 0.00000 -0.00347 -0.00347 2.05273 R13 2.05248 -0.00156 0.00000 -0.00364 -0.00364 2.04884 R14 2.62074 0.00534 0.00000 -0.00155 -0.00148 2.61927 R15 2.05621 -0.00132 0.00000 -0.00347 -0.00347 2.05274 R16 2.05247 -0.00156 0.00000 -0.00363 -0.00363 2.04884 A1 2.12447 -0.00068 0.00000 0.00489 0.00486 2.12933 A2 2.07574 0.00013 0.00000 -0.00493 -0.00505 2.07069 A3 2.06275 0.00040 0.00000 -0.00466 -0.00480 2.05795 A4 1.76350 0.00272 0.00000 0.01593 0.01576 1.77926 A5 2.09481 -0.00049 0.00000 -0.00021 -0.00064 2.09416 A6 2.11065 -0.00046 0.00000 -0.00386 -0.00372 2.10693 A7 1.79954 0.00024 0.00000 0.02074 0.02073 1.82027 A8 1.50572 -0.00068 0.00000 -0.02240 -0.02236 1.48336 A9 2.00223 -0.00006 0.00000 -0.00275 -0.00262 1.99961 A10 1.76365 0.00272 0.00000 0.01586 0.01569 1.77934 A11 2.09479 -0.00049 0.00000 -0.00022 -0.00065 2.09414 A12 2.11068 -0.00046 0.00000 -0.00387 -0.00372 2.10696 A13 1.79950 0.00024 0.00000 0.02080 0.02079 1.82028 A14 1.50550 -0.00068 0.00000 -0.02226 -0.02223 1.48327 A15 2.00226 -0.00006 0.00000 -0.00278 -0.00265 1.99961 A16 2.12455 -0.00068 0.00000 0.00483 0.00481 2.12936 A17 2.06273 0.00040 0.00000 -0.00465 -0.00479 2.05794 A18 2.07570 0.00013 0.00000 -0.00491 -0.00503 2.07067 A19 1.57633 0.00134 0.00000 0.00629 0.00628 1.58261 A20 1.58632 0.00122 0.00000 0.00511 0.00510 1.59142 A21 1.90819 -0.00072 0.00000 -0.00334 -0.00331 1.90488 A22 2.01144 -0.00007 0.00000 -0.00108 -0.00111 2.01033 A23 2.09764 -0.00035 0.00000 -0.00287 -0.00294 2.09470 A24 2.09510 -0.00031 0.00000 0.00070 0.00077 2.09586 A25 1.90817 -0.00071 0.00000 -0.00330 -0.00328 1.90489 A26 1.57669 0.00133 0.00000 0.00615 0.00615 1.58284 A27 1.58587 0.00122 0.00000 0.00534 0.00533 1.59119 A28 2.09760 -0.00036 0.00000 -0.00287 -0.00294 2.09466 A29 2.09512 -0.00030 0.00000 0.00070 0.00077 2.09589 A30 2.01150 -0.00007 0.00000 -0.00114 -0.00117 2.01033 D1 -1.02732 0.00093 0.00000 0.01193 0.01207 -1.01526 D2 -2.98748 -0.00106 0.00000 -0.02489 -0.02478 -3.01227 D3 0.58317 0.00168 0.00000 -0.00580 -0.00576 0.57741 D4 1.89558 0.00018 0.00000 -0.01378 -0.01370 1.88188 D5 -0.06458 -0.00181 0.00000 -0.05060 -0.05056 -0.11513 D6 -2.77711 0.00093 0.00000 -0.03151 -0.03153 -2.80864 D7 -0.00012 0.00000 0.00000 0.00010 0.00010 -0.00002 D8 2.92449 -0.00078 0.00000 -0.02563 -0.02569 2.89879 D9 -2.92459 0.00078 0.00000 0.02567 0.02573 -2.89886 D10 0.00002 0.00000 0.00000 -0.00006 -0.00006 -0.00004 D11 3.01696 -0.00047 0.00000 -0.01543 -0.01552 3.00144 D12 -1.25462 -0.00049 0.00000 -0.01632 -0.01639 -1.27102 D13 0.88190 -0.00048 0.00000 -0.01418 -0.01420 0.86770 D14 -1.09032 0.00023 0.00000 -0.00074 -0.00058 -1.09090 D15 0.92129 0.00020 0.00000 -0.00163 -0.00145 0.91983 D16 3.05781 0.00021 0.00000 0.00050 0.00074 3.05855 D17 0.90853 0.00002 0.00000 -0.00792 -0.00794 0.90058 D18 2.92013 0.00000 0.00000 -0.00881 -0.00882 2.91132 D19 -1.22653 0.00001 0.00000 -0.00667 -0.00662 -1.23315 D20 1.02713 -0.00093 0.00000 -0.01185 -0.01199 1.01514 D21 -1.89592 -0.00018 0.00000 0.01401 0.01394 -1.88198 D22 2.98733 0.00106 0.00000 0.02499 0.02488 3.01221 D23 0.06428 0.00182 0.00000 0.05085 0.05081 0.11509 D24 -0.58320 -0.00168 0.00000 0.00577 0.00573 -0.57748 D25 2.77694 -0.00093 0.00000 0.03164 0.03166 2.80859 D26 -0.88041 0.00047 0.00000 0.01335 0.01336 -0.86706 D27 -3.01559 0.00046 0.00000 0.01464 0.01473 -3.00086 D28 1.25594 0.00049 0.00000 0.01559 0.01566 1.27159 D29 -3.05635 -0.00022 0.00000 -0.00133 -0.00156 -3.05791 D30 1.09166 -0.00023 0.00000 -0.00003 -0.00019 1.09147 D31 -0.92000 -0.00020 0.00000 0.00091 0.00073 -0.91926 D32 1.22801 -0.00001 0.00000 0.00585 0.00580 1.23381 D33 -0.90716 -0.00002 0.00000 0.00714 0.00717 -0.89999 D34 -2.91882 0.00000 0.00000 0.00809 0.00810 -2.91072 D35 -0.00082 0.00000 0.00000 0.00048 0.00047 -0.00035 D36 1.78283 0.00102 0.00000 0.00459 0.00456 1.78739 D37 -1.79478 -0.00090 0.00000 -0.00435 -0.00438 -1.79916 D38 -1.78405 -0.00102 0.00000 -0.00378 -0.00376 -1.78781 D39 -0.00040 0.00000 0.00000 0.00033 0.00033 -0.00007 D40 2.70518 -0.00193 0.00000 -0.00860 -0.00861 2.69657 D41 1.79370 0.00090 0.00000 0.00499 0.00502 1.79872 D42 -2.70583 0.00192 0.00000 0.00910 0.00911 -2.69672 D43 -0.00026 0.00000 0.00000 0.00017 0.00017 -0.00009 Item Value Threshold Converged? Maximum Force 0.005336 0.000450 NO RMS Force 0.001274 0.000300 NO Maximum Displacement 0.079092 0.001800 NO RMS Displacement 0.023262 0.001200 NO Predicted change in Energy=-2.690342D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.331998 0.702661 0.253134 2 6 0 -0.439626 1.435886 -0.507254 3 6 0 -0.438189 -1.436431 -0.507129 4 6 0 -1.331282 -0.704007 0.253200 5 1 0 -1.893445 1.212231 1.034950 6 1 0 -1.892182 -1.214061 1.035092 7 6 0 1.556753 0.693850 0.267178 8 1 0 2.077251 1.237733 -0.515914 9 1 0 1.423734 1.237070 1.195999 10 6 0 1.557598 -0.692206 0.266911 11 1 0 2.078717 -1.235122 -0.516442 12 1 0 1.425323 -1.235967 1.195521 13 1 0 -0.384823 -2.516299 -0.392455 14 1 0 -0.387357 2.515827 -0.392762 15 1 0 -0.095736 -1.067656 -1.467247 16 1 0 -0.096756 1.067295 -1.467293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382801 0.000000 3 C 2.439798 2.872318 0.000000 4 C 1.406669 2.439771 1.382808 0.000000 5 H 1.089091 2.131198 3.392814 2.144558 0.000000 6 H 2.144548 3.392782 2.131194 1.089091 2.426292 7 C 2.888799 2.266251 3.019510 3.208574 3.572402 8 H 3.535635 2.524680 3.671331 3.997497 4.262893 9 H 2.961190 2.532332 3.676277 3.499537 3.321179 10 C 3.208678 3.019439 2.266313 2.888936 4.015776 11 H 3.997528 3.671025 2.524961 3.535891 4.916750 12 H 3.499885 3.676449 2.532169 2.961388 4.127188 13 H 3.416963 3.954232 1.087250 2.144075 4.267946 14 H 2.144085 1.087250 3.954240 3.416957 2.450719 15 H 2.760811 2.703252 1.084019 2.149128 3.832836 16 H 2.149104 1.084017 2.703172 2.760735 3.083880 6 7 8 9 10 6 H 0.000000 7 C 4.015590 0.000000 8 H 4.916636 1.086260 0.000000 9 H 4.126648 1.084200 1.832411 0.000000 10 C 3.572592 1.386056 2.146514 2.145514 0.000000 11 H 4.263301 2.146495 2.472856 3.077855 1.086262 12 H 3.321454 2.145528 3.077859 2.473038 1.084199 13 H 2.450683 3.809185 4.491081 4.458906 2.745010 14 H 4.267942 2.744939 2.779026 2.727532 3.809134 15 H 3.083886 2.973525 3.307828 3.835809 2.425239 16 H 3.832763 2.425271 2.379175 3.071455 2.973247 11 12 13 14 15 11 H 0.000000 12 H 1.832414 0.000000 13 H 2.779535 2.727187 0.000000 14 H 4.490706 4.459195 5.032127 0.000000 15 H 2.379143 3.071202 1.826832 3.752454 0.000000 16 H 3.307254 3.835664 3.752387 1.826831 2.134951 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 -1.317705 -0.703369 -0.291190 2 6 0 -0.445481 -1.436121 0.492670 3 6 0 -0.445552 1.436197 0.492529 4 6 0 -1.317727 0.703299 -0.291264 5 1 0 -1.857897 -1.213238 -1.087649 6 1 0 -1.857906 1.213054 -1.087804 7 6 0 1.570393 -0.693038 -0.228419 8 1 0 2.070171 -1.236643 0.568246 9 1 0 1.462403 -1.236333 -1.160438 10 6 0 1.570502 0.693018 -0.228157 11 1 0 2.070323 1.236212 0.568766 12 1 0 1.462679 1.236705 -1.159965 13 1 0 -0.389723 2.516093 0.379295 14 1 0 -0.389619 -2.516035 0.379630 15 1 0 -0.128555 1.067607 1.461421 16 1 0 -0.128453 -1.067344 1.461479 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3383804 3.4790200 2.2667900 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 224.2386242651 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\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000006 0.003098 0.000003 Ang= -0.36 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) = -234.543880962 A.U. after 13 cycles NFock= 13 Conv=0.18D-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 -0.000617440 -0.000333376 0.000248828 2 6 0.000666896 0.000112894 0.000295126 3 6 0.000661846 -0.000107768 0.000294104 4 6 -0.000612174 0.000326893 0.000248841 5 1 -0.000157910 0.000012896 -0.000111489 6 1 -0.000158628 -0.000013661 -0.000111665 7 6 -0.000302081 0.000613888 -0.000297444 8 1 0.000278706 -0.000060090 0.000136675 9 1 0.000310491 -0.000074086 0.000026054 10 6 -0.000300370 -0.000613705 -0.000291537 11 1 0.000272717 0.000057743 0.000135527 12 1 0.000314226 0.000077306 0.000027618 13 1 -0.000056207 -0.000050401 -0.000208481 14 1 -0.000057201 0.000050475 -0.000207101 15 1 -0.000122307 -0.000096047 -0.000091947 16 1 -0.000120563 0.000097037 -0.000093108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000666896 RMS 0.000286123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000698672 RMS 0.000184917 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03934 0.00172 0.00573 0.01301 0.01482 Eigenvalues --- 0.01809 0.01982 0.02480 0.03079 0.03224 Eigenvalues --- 0.03287 0.03423 0.04061 0.04772 0.05274 Eigenvalues --- 0.05388 0.05416 0.05563 0.06090 0.06152 Eigenvalues --- 0.06480 0.07233 0.07609 0.11861 0.12121 Eigenvalues --- 0.13216 0.16688 0.17303 0.32777 0.32784 Eigenvalues --- 0.32832 0.32977 0.33026 0.33098 0.33432 Eigenvalues --- 0.33509 0.33735 0.33754 0.38210 0.46550 Eigenvalues --- 0.46855 0.51873 Eigenvectors required to have negative eigenvalues: R8 R4 D42 D40 D24 1 -0.57582 -0.57572 0.19672 -0.19660 -0.17265 D3 D6 D25 R14 A14 1 0.17260 0.13824 -0.13822 0.11653 0.11549 RFO step: Lambda0=3.003692389D-06 Lambda=-2.90438482D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00519237 RMS(Int)= 0.00000927 Iteration 2 RMS(Cart)= 0.00000906 RMS(Int)= 0.00000434 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61311 0.00070 0.00000 0.00040 0.00040 2.61352 R2 2.65822 -0.00009 0.00000 0.00090 0.00090 2.65912 R3 2.05808 0.00001 0.00000 0.00002 0.00002 2.05810 R4 4.28259 0.00022 0.00000 0.01043 0.01043 4.29303 R5 2.05461 0.00003 0.00000 0.00010 0.00010 2.05471 R6 2.04850 0.00001 0.00000 0.00008 0.00008 2.04858 R7 2.61313 0.00069 0.00000 0.00040 0.00040 2.61353 R8 4.28271 0.00022 0.00000 0.01027 0.01027 4.29298 R9 2.05461 0.00003 0.00000 0.00010 0.00010 2.05471 R10 2.04850 0.00001 0.00000 0.00008 0.00008 2.04858 R11 2.05808 0.00001 0.00000 0.00002 0.00002 2.05810 R12 2.05273 0.00001 0.00000 0.00004 0.00004 2.05278 R13 2.04884 -0.00005 0.00000 -0.00003 -0.00003 2.04881 R14 2.61927 0.00051 0.00000 -0.00009 -0.00009 2.61918 R15 2.05274 0.00000 0.00000 0.00004 0.00004 2.05278 R16 2.04884 -0.00005 0.00000 -0.00003 -0.00003 2.04881 A1 2.12933 -0.00017 0.00000 0.00064 0.00063 2.12996 A2 2.07069 0.00012 0.00000 0.00039 0.00039 2.07108 A3 2.05795 0.00005 0.00000 -0.00024 -0.00024 2.05771 A4 1.77926 0.00052 0.00000 0.00434 0.00433 1.78359 A5 2.09416 -0.00006 0.00000 0.00050 0.00048 2.09464 A6 2.10693 -0.00004 0.00000 -0.00084 -0.00084 2.10610 A7 1.82027 -0.00001 0.00000 0.00323 0.00322 1.82349 A8 1.48336 -0.00023 0.00000 -0.00455 -0.00455 1.47882 A9 1.99961 -0.00003 0.00000 -0.00128 -0.00127 1.99834 A10 1.77934 0.00052 0.00000 0.00427 0.00426 1.78360 A11 2.09414 -0.00006 0.00000 0.00052 0.00050 2.09464 A12 2.10696 -0.00004 0.00000 -0.00087 -0.00086 2.10610 A13 1.82028 -0.00001 0.00000 0.00322 0.00322 1.82351 A14 1.48327 -0.00023 0.00000 -0.00446 -0.00446 1.47882 A15 1.99961 -0.00003 0.00000 -0.00128 -0.00128 1.99833 A16 2.12936 -0.00017 0.00000 0.00061 0.00061 2.12997 A17 2.05794 0.00005 0.00000 -0.00023 -0.00023 2.05770 A18 2.07067 0.00012 0.00000 0.00040 0.00040 2.07108 A19 1.58261 0.00018 0.00000 0.00178 0.00178 1.58439 A20 1.59142 0.00018 0.00000 0.00182 0.00182 1.59324 A21 1.90488 -0.00009 0.00000 -0.00032 -0.00032 1.90456 A22 2.01033 0.00000 0.00000 -0.00031 -0.00031 2.01001 A23 2.09470 -0.00006 0.00000 -0.00074 -0.00074 2.09396 A24 2.09586 -0.00004 0.00000 -0.00032 -0.00032 2.09554 A25 1.90489 -0.00009 0.00000 -0.00033 -0.00033 1.90456 A26 1.58284 0.00018 0.00000 0.00162 0.00162 1.58446 A27 1.59119 0.00018 0.00000 0.00201 0.00201 1.59320 A28 2.09466 -0.00006 0.00000 -0.00071 -0.00071 2.09396 A29 2.09589 -0.00004 0.00000 -0.00035 -0.00035 2.09554 A30 2.01033 0.00000 0.00000 -0.00032 -0.00032 2.01001 D1 -1.01526 0.00022 0.00000 0.00376 0.00376 -1.01149 D2 -3.01227 -0.00012 0.00000 -0.00371 -0.00371 -3.01597 D3 0.57741 0.00025 0.00000 0.00078 0.00078 0.57819 D4 1.88188 0.00021 0.00000 0.00748 0.00749 1.88936 D5 -0.11513 -0.00013 0.00000 0.00002 0.00002 -0.11512 D6 -2.80864 0.00024 0.00000 0.00450 0.00450 -2.80414 D7 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00001 D8 2.89879 0.00000 0.00000 0.00381 0.00381 2.90261 D9 -2.89886 0.00000 0.00000 -0.00375 -0.00374 -2.90260 D10 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D11 3.00144 -0.00009 0.00000 -0.00376 -0.00376 2.99768 D12 -1.27102 -0.00008 0.00000 -0.00397 -0.00398 -1.27499 D13 0.86770 -0.00007 0.00000 -0.00363 -0.00363 0.86407 D14 -1.09090 0.00008 0.00000 0.00024 0.00025 -1.09065 D15 0.91983 0.00009 0.00000 0.00002 0.00003 0.91986 D16 3.05855 0.00009 0.00000 0.00037 0.00038 3.05893 D17 0.90058 -0.00001 0.00000 -0.00211 -0.00211 0.89847 D18 2.91132 0.00000 0.00000 -0.00233 -0.00233 2.90899 D19 -1.23315 0.00000 0.00000 -0.00198 -0.00198 -1.23513 D20 1.01514 -0.00022 0.00000 -0.00364 -0.00365 1.01149 D21 -1.88198 -0.00021 0.00000 -0.00736 -0.00737 -1.88934 D22 3.01221 0.00012 0.00000 0.00378 0.00378 3.01599 D23 0.11509 0.00013 0.00000 0.00006 0.00006 0.11515 D24 -0.57748 -0.00025 0.00000 -0.00072 -0.00072 -0.57820 D25 2.80859 -0.00024 0.00000 -0.00444 -0.00444 2.80415 D26 -0.86706 0.00007 0.00000 0.00297 0.00297 -0.86408 D27 -3.00086 0.00009 0.00000 0.00314 0.00314 -2.99771 D28 1.27159 0.00008 0.00000 0.00336 0.00337 1.27496 D29 -3.05791 -0.00009 0.00000 -0.00102 -0.00103 -3.05894 D30 1.09147 -0.00008 0.00000 -0.00086 -0.00086 1.09061 D31 -0.91926 -0.00009 0.00000 -0.00063 -0.00064 -0.91990 D32 1.23381 0.00000 0.00000 0.00131 0.00131 1.23512 D33 -0.89999 0.00001 0.00000 0.00148 0.00148 -0.89851 D34 -2.91072 0.00000 0.00000 0.00170 0.00170 -2.90902 D35 -0.00035 0.00000 0.00000 0.00036 0.00036 0.00001 D36 1.78739 0.00013 0.00000 0.00183 0.00183 1.78922 D37 -1.79916 -0.00014 0.00000 -0.00177 -0.00177 -1.80092 D38 -1.78781 -0.00013 0.00000 -0.00130 -0.00130 -1.78911 D39 -0.00007 0.00000 0.00000 0.00016 0.00016 0.00010 D40 2.69657 -0.00027 0.00000 -0.00343 -0.00343 2.69314 D41 1.79872 0.00014 0.00000 0.00227 0.00227 1.80100 D42 -2.69672 0.00027 0.00000 0.00374 0.00374 -2.69298 D43 -0.00009 0.00000 0.00000 0.00015 0.00015 0.00006 Item Value Threshold Converged? Maximum Force 0.000699 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.018960 0.001800 NO RMS Displacement 0.005191 0.001200 NO Predicted change in Energy=-1.303117D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.336146 0.702857 0.252871 2 6 0 -0.441484 1.437003 -0.504320 3 6 0 -0.439948 -1.437476 -0.504343 4 6 0 -1.335400 -0.704287 0.252854 5 1 0 -1.903220 1.212137 1.030818 6 1 0 -1.901928 -1.214181 1.030796 7 6 0 1.562217 0.693813 0.266263 8 1 0 2.081965 1.236819 -0.517967 9 1 0 1.433767 1.236914 1.195779 10 6 0 1.562942 -0.692195 0.266258 11 1 0 2.083334 -1.234648 -0.517928 12 1 0 1.435004 -1.235433 1.195765 13 1 0 -0.389515 -2.517789 -0.392046 14 1 0 -0.392181 2.517364 -0.391994 15 1 0 -0.095134 -1.068708 -1.463667 16 1 0 -0.096290 1.068616 -1.463653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383014 0.000000 3 C 2.440813 2.874480 0.000000 4 C 1.407144 2.440803 1.383021 0.000000 5 H 1.089101 2.131639 3.393867 2.144837 0.000000 6 H 2.144834 3.393856 2.131642 1.089101 2.426318 7 C 2.898408 2.271772 3.024053 3.217304 3.586427 8 H 3.544402 2.531414 3.675879 4.005051 4.275634 9 H 2.974342 2.539083 3.681519 3.510791 3.341154 10 C 3.217307 3.024070 2.271748 2.898398 4.028066 11 H 4.005109 3.675950 2.531457 3.544451 4.927269 12 H 3.510739 3.681496 2.539022 2.974279 4.142649 13 H 3.418272 3.956726 1.087303 2.144617 4.269448 14 H 2.144611 1.087303 3.956724 3.418263 2.451785 15 H 2.761350 2.705345 1.084061 2.148838 3.833260 16 H 2.148831 1.084060 2.705342 2.761335 3.083501 6 7 8 9 10 6 H 0.000000 7 C 4.028059 0.000000 8 H 4.927218 1.086282 0.000000 9 H 4.142698 1.084185 1.832235 0.000000 10 C 3.586407 1.386009 2.146041 2.145264 0.000000 11 H 4.275661 2.146038 2.471468 3.076905 1.086283 12 H 3.341075 2.145262 3.076925 2.472347 1.084186 13 H 2.451788 3.815366 4.496793 4.465796 2.752861 14 H 4.269438 2.752874 2.788739 2.737639 3.815374 15 H 3.083506 2.974214 3.309013 3.837458 2.425617 16 H 3.833245 2.425640 2.380632 3.072780 2.974239 11 12 13 14 15 11 H 0.000000 12 H 1.832233 0.000000 13 H 2.788777 2.737599 0.000000 14 H 4.496847 4.465767 5.035153 0.000000 15 H 2.380690 3.072734 1.826162 3.754548 0.000000 16 H 3.309106 3.837448 3.754546 1.826164 2.137324 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 -1.321854 -0.703538 -0.290267 2 6 0 -0.447049 -1.437230 0.490208 3 6 0 -0.446952 1.437250 0.490212 4 6 0 -1.321812 0.703606 -0.290259 5 1 0 -1.868016 -1.213107 -1.082849 6 1 0 -1.867939 1.213211 -1.082843 7 6 0 1.575854 -0.693043 -0.227425 8 1 0 2.075068 -1.235783 0.570214 9 1 0 1.472167 -1.236215 -1.159987 10 6 0 1.575885 0.692966 -0.227430 11 1 0 2.075201 1.235685 0.570161 12 1 0 1.472167 1.236132 -1.159991 13 1 0 -0.394123 2.517586 0.379257 14 1 0 -0.394269 -2.517567 0.379240 15 1 0 -0.127304 1.068661 1.458280 16 1 0 -0.127390 -1.068663 1.458280 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3390880 3.4607911 2.2568861 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 224.0070974536 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\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000047 0.000015 Ang= -0.01 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) = -234.543895988 A.U. after 9 cycles NFock= 9 Conv=0.49D-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 -0.000083540 -0.000053467 0.000035021 2 6 0.000052921 -0.000016878 0.000038610 3 6 0.000049391 0.000021048 0.000038609 4 6 -0.000080691 0.000049305 0.000034133 5 1 -0.000028362 0.000013091 -0.000033386 6 1 -0.000028943 -0.000013543 -0.000033783 7 6 -0.000003659 0.000037296 -0.000058814 8 1 0.000025030 0.000006771 0.000016953 9 1 0.000027204 -0.000012602 0.000006129 10 6 -0.000003286 -0.000037329 -0.000055426 11 1 0.000020215 -0.000007530 0.000014545 12 1 0.000031404 0.000013807 0.000007189 13 1 0.000018786 -0.000002629 -0.000015656 14 1 0.000018527 0.000002895 -0.000016414 15 1 -0.000007956 -0.000010070 0.000011137 16 1 -0.000007043 0.000009836 0.000011153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083540 RMS 0.000032048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128630 RMS 0.000031628 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03894 0.00174 0.00573 0.01303 0.01482 Eigenvalues --- 0.01768 0.01982 0.02479 0.03075 0.03223 Eigenvalues --- 0.03259 0.03423 0.04020 0.04771 0.05273 Eigenvalues --- 0.05323 0.05387 0.05543 0.05912 0.06152 Eigenvalues --- 0.06458 0.07246 0.07608 0.11863 0.12097 Eigenvalues --- 0.13217 0.16271 0.17301 0.32772 0.32784 Eigenvalues --- 0.32831 0.32977 0.33026 0.33098 0.33432 Eigenvalues --- 0.33510 0.33735 0.33752 0.38099 0.46500 Eigenvalues --- 0.46852 0.51877 Eigenvectors required to have negative eigenvalues: R8 R4 D42 D40 D3 1 -0.57257 -0.57195 0.20226 -0.20092 0.17204 D24 D6 D25 A14 R14 1 -0.17199 0.14085 -0.14064 0.11638 0.11625 RFO step: Lambda0=1.657170461D-08 Lambda=-1.04285807D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00106746 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61352 0.00007 0.00000 0.00008 0.00008 2.61360 R2 2.65912 -0.00004 0.00000 0.00005 0.00005 2.65917 R3 2.05810 0.00000 0.00000 -0.00002 -0.00002 2.05808 R4 4.29303 0.00003 0.00000 0.00097 0.00097 4.29400 R5 2.05471 0.00000 0.00000 0.00001 0.00001 2.05471 R6 2.04858 -0.00002 0.00000 -0.00006 -0.00006 2.04852 R7 2.61353 0.00007 0.00000 0.00007 0.00007 2.61360 R8 4.29298 0.00003 0.00000 0.00101 0.00101 4.29399 R9 2.05471 0.00000 0.00000 0.00001 0.00001 2.05471 R10 2.04858 -0.00002 0.00000 -0.00006 -0.00006 2.04852 R11 2.05810 0.00000 0.00000 -0.00002 -0.00002 2.05808 R12 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R13 2.04881 0.00000 0.00000 0.00001 0.00001 2.04882 R14 2.61918 0.00003 0.00000 -0.00004 -0.00004 2.61914 R15 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R16 2.04881 -0.00001 0.00000 0.00001 0.00001 2.04882 A1 2.12996 -0.00005 0.00000 -0.00006 -0.00006 2.12991 A2 2.07108 0.00002 0.00000 0.00005 0.00005 2.07113 A3 2.05771 0.00003 0.00000 0.00020 0.00020 2.05791 A4 1.78359 0.00013 0.00000 0.00124 0.00124 1.78483 A5 2.09464 -0.00002 0.00000 0.00016 0.00016 2.09480 A6 2.10610 0.00000 0.00000 -0.00016 -0.00015 2.10594 A7 1.82349 -0.00003 0.00000 0.00009 0.00009 1.82358 A8 1.47882 -0.00007 0.00000 -0.00107 -0.00107 1.47775 A9 1.99834 0.00000 0.00000 -0.00020 -0.00020 1.99814 A10 1.78360 0.00013 0.00000 0.00123 0.00122 1.78482 A11 2.09464 -0.00002 0.00000 0.00017 0.00017 2.09481 A12 2.10610 0.00000 0.00000 -0.00016 -0.00016 2.10594 A13 1.82351 -0.00003 0.00000 0.00007 0.00007 1.82358 A14 1.47882 -0.00007 0.00000 -0.00106 -0.00106 1.47775 A15 1.99833 0.00000 0.00000 -0.00019 -0.00019 1.99814 A16 2.12997 -0.00005 0.00000 -0.00007 -0.00007 2.12990 A17 2.05770 0.00003 0.00000 0.00021 0.00021 2.05791 A18 2.07108 0.00002 0.00000 0.00006 0.00006 2.07114 A19 1.58439 0.00002 0.00000 0.00013 0.00013 1.58452 A20 1.59324 0.00003 0.00000 0.00033 0.00033 1.59356 A21 1.90456 -0.00003 0.00000 -0.00009 -0.00009 1.90447 A22 2.01001 0.00000 0.00000 -0.00008 -0.00008 2.00993 A23 2.09396 0.00000 0.00000 0.00014 0.00014 2.09410 A24 2.09554 -0.00001 0.00000 -0.00021 -0.00021 2.09533 A25 1.90456 -0.00003 0.00000 -0.00010 -0.00010 1.90447 A26 1.58446 0.00002 0.00000 0.00004 0.00004 1.58450 A27 1.59320 0.00003 0.00000 0.00038 0.00038 1.59358 A28 2.09396 0.00000 0.00000 0.00015 0.00015 2.09410 A29 2.09554 -0.00001 0.00000 -0.00021 -0.00021 2.09533 A30 2.01001 0.00000 0.00000 -0.00008 -0.00008 2.00993 D1 -1.01149 0.00005 0.00000 0.00092 0.00092 -1.01057 D2 -3.01597 0.00000 0.00000 -0.00018 -0.00018 -3.01615 D3 0.57819 0.00004 0.00000 0.00036 0.00036 0.57855 D4 1.88936 0.00004 0.00000 0.00191 0.00191 1.89127 D5 -0.11512 0.00000 0.00000 0.00081 0.00081 -0.11431 D6 -2.80414 0.00004 0.00000 0.00134 0.00134 -2.80279 D7 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D8 2.90261 0.00000 0.00000 0.00097 0.00097 2.90358 D9 -2.90260 0.00000 0.00000 -0.00097 -0.00097 -2.90357 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 2.99768 -0.00001 0.00000 -0.00051 -0.00051 2.99717 D12 -1.27499 -0.00001 0.00000 -0.00058 -0.00058 -1.27557 D13 0.86407 -0.00001 0.00000 -0.00069 -0.00069 0.86338 D14 -1.09065 0.00002 0.00000 0.00030 0.00030 -1.09035 D15 0.91986 0.00002 0.00000 0.00023 0.00023 0.92009 D16 3.05893 0.00002 0.00000 0.00012 0.00012 3.05904 D17 0.89847 0.00000 0.00000 -0.00016 -0.00016 0.89831 D18 2.90899 0.00000 0.00000 -0.00023 -0.00023 2.90876 D19 -1.23513 0.00000 0.00000 -0.00034 -0.00034 -1.23548 D20 1.01149 -0.00005 0.00000 -0.00090 -0.00090 1.01059 D21 -1.88934 -0.00004 0.00000 -0.00191 -0.00191 -1.89126 D22 3.01599 0.00000 0.00000 0.00017 0.00017 3.01616 D23 0.11515 0.00000 0.00000 -0.00084 -0.00084 0.11432 D24 -0.57820 -0.00004 0.00000 -0.00034 -0.00034 -0.57854 D25 2.80415 -0.00004 0.00000 -0.00135 -0.00135 2.80281 D26 -0.86408 0.00001 0.00000 0.00064 0.00064 -0.86344 D27 -2.99771 0.00001 0.00000 0.00048 0.00048 -2.99723 D28 1.27496 0.00001 0.00000 0.00055 0.00055 1.27551 D29 -3.05894 -0.00002 0.00000 -0.00017 -0.00017 -3.05911 D30 1.09061 -0.00002 0.00000 -0.00032 -0.00032 1.09029 D31 -0.91990 -0.00002 0.00000 -0.00026 -0.00026 -0.92016 D32 1.23512 0.00000 0.00000 0.00029 0.00029 1.23541 D33 -0.89851 0.00000 0.00000 0.00013 0.00013 -0.89838 D34 -2.90902 0.00000 0.00000 0.00020 0.00020 -2.90882 D35 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 D36 1.78922 0.00001 0.00000 0.00008 0.00008 1.78930 D37 -1.80092 -0.00002 0.00000 -0.00029 -0.00029 -1.80121 D38 -1.78911 -0.00001 0.00000 -0.00014 -0.00014 -1.78926 D39 0.00010 0.00000 0.00000 -0.00009 -0.00009 0.00001 D40 2.69314 -0.00002 0.00000 -0.00045 -0.00045 2.69268 D41 1.80100 0.00001 0.00000 0.00027 0.00027 1.80127 D42 -2.69298 0.00002 0.00000 0.00033 0.00033 -2.69266 D43 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00002 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.004288 0.001800 NO RMS Displacement 0.001067 0.001200 YES Predicted change in Energy=-5.131520D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.337028 0.702862 0.252893 2 6 0 -0.441623 1.436966 -0.503540 3 6 0 -0.440097 -1.437440 -0.503571 4 6 0 -1.336281 -0.704308 0.252879 5 1 0 -1.905481 1.212332 1.029694 6 1 0 -1.904197 -1.214399 1.029666 7 6 0 1.563131 0.693807 0.265848 8 1 0 2.082418 1.236930 -0.518607 9 1 0 1.435547 1.236726 1.195594 10 6 0 1.563855 -0.692181 0.265864 11 1 0 2.083712 -1.234786 -0.518571 12 1 0 1.436820 -1.235209 1.195622 13 1 0 -0.389690 -2.517782 -0.391517 14 1 0 -0.392367 2.517357 -0.391447 15 1 0 -0.094798 -1.068629 -1.462667 16 1 0 -0.095938 1.068558 -1.462653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383058 0.000000 3 C 2.440823 2.874406 0.000000 4 C 1.407171 2.440827 1.383057 0.000000 5 H 1.089091 2.131701 3.394046 2.144980 0.000000 6 H 2.144982 3.394050 2.131702 1.089091 2.426731 7 C 2.900202 2.272285 3.024424 3.218926 3.589373 8 H 3.545850 2.532000 3.676352 4.006383 4.277988 9 H 2.976721 2.539866 3.681898 3.512743 3.345234 10 C 3.218918 3.024432 2.272282 2.900191 4.030744 11 H 4.006382 3.676384 2.531977 3.545828 4.929419 12 H 3.512704 3.681876 2.539877 2.976695 4.145958 13 H 3.418371 3.956675 1.087306 2.144754 4.269803 14 H 2.144749 1.087306 3.956674 3.418370 2.451988 15 H 2.761243 2.705220 1.084029 2.148746 3.833174 16 H 2.148752 1.084029 2.705237 2.761260 3.083328 6 7 8 9 10 6 H 0.000000 7 C 4.030761 0.000000 8 H 4.929428 1.086283 0.000000 9 H 4.146015 1.084190 1.832192 0.000000 10 C 3.589358 1.385988 2.146106 2.145121 0.000000 11 H 4.277952 2.146110 2.471716 3.076825 1.086283 12 H 3.345202 2.145119 3.076824 2.471935 1.084190 13 H 2.452000 3.815749 4.497258 4.466178 2.753417 14 H 4.269800 2.753423 2.789305 2.738610 3.815756 15 H 3.083326 2.973663 3.308644 3.837053 2.425008 16 H 3.833190 2.425007 2.380086 3.072459 2.973698 11 12 13 14 15 11 H 0.000000 12 H 1.832192 0.000000 13 H 2.789254 2.738639 0.000000 14 H 4.497299 4.466146 5.035139 0.000000 15 H 2.380091 3.072476 1.826025 3.754378 0.000000 16 H 3.308709 3.837071 3.754391 1.826026 2.137187 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 -1.322767 -0.703582 -0.289885 2 6 0 -0.446978 -1.437207 0.489625 3 6 0 -0.446973 1.437199 0.489639 4 6 0 -1.322765 0.703589 -0.289880 5 1 0 -1.870528 -1.213357 -1.081217 6 1 0 -1.870528 1.213374 -1.081203 7 6 0 1.576740 -0.692993 -0.227306 8 1 0 2.075708 -1.235836 0.570417 9 1 0 1.473700 -1.235985 -1.160049 10 6 0 1.576732 0.692995 -0.227331 11 1 0 2.075696 1.235880 0.570366 12 1 0 1.473667 1.235950 -1.160093 13 1 0 -0.394236 2.517567 0.378914 14 1 0 -0.394249 -2.517572 0.378875 15 1 0 -0.126574 1.068577 1.457410 16 1 0 -0.126584 -1.068610 1.457408 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3403593 3.4578354 2.2553293 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 223.9782066297 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\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_631g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000067 -0.000014 Ang= -0.01 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) = -234.543896545 A.U. after 8 cycles NFock= 8 Conv=0.28D-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 -0.000010542 0.000000670 -0.000003983 2 6 0.000003402 -0.000007728 0.000007179 3 6 0.000004458 0.000007578 0.000006686 4 6 -0.000011385 -0.000000288 -0.000004047 5 1 -0.000001151 0.000001441 0.000000021 6 1 -0.000001100 -0.000001383 0.000000005 7 6 0.000001217 0.000002127 -0.000006057 8 1 -0.000000907 0.000002739 -0.000000944 9 1 -0.000002400 -0.000001445 0.000001668 10 6 0.000000199 -0.000002220 -0.000005894 11 1 -0.000000452 -0.000002343 -0.000001069 12 1 -0.000002240 0.000001182 0.000001612 13 1 0.000005982 -0.000000948 0.000002685 14 1 0.000006388 0.000000974 0.000002253 15 1 0.000004340 0.000004246 -0.000000237 16 1 0.000004189 -0.000004604 0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011385 RMS 0.000004106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018412 RMS 0.000004361 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04128 0.00174 0.00573 0.01341 0.01482 Eigenvalues --- 0.01807 0.01982 0.02479 0.03118 0.03223 Eigenvalues --- 0.03282 0.03423 0.04050 0.04770 0.05236 Eigenvalues --- 0.05273 0.05387 0.05517 0.05838 0.06151 Eigenvalues --- 0.06475 0.07217 0.07608 0.11863 0.12094 Eigenvalues --- 0.13217 0.16058 0.17301 0.32774 0.32784 Eigenvalues --- 0.32833 0.32977 0.33026 0.33098 0.33432 Eigenvalues --- 0.33515 0.33735 0.33763 0.38115 0.46488 Eigenvalues --- 0.46852 0.51873 Eigenvectors required to have negative eigenvalues: R8 R4 D42 D40 D3 1 -0.57129 -0.57099 0.20142 -0.20092 0.17315 D24 D6 D25 R14 A14 1 -0.17303 0.14930 -0.14918 0.11688 0.11448 RFO step: Lambda0=1.016228511D-09 Lambda=-1.61514992D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010547 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61360 0.00000 0.00000 -0.00001 -0.00001 2.61359 R2 2.65917 0.00000 0.00000 0.00002 0.00002 2.65919 R3 2.05808 0.00000 0.00000 0.00000 0.00000 2.05809 R4 4.29400 -0.00001 0.00000 0.00005 0.00005 4.29405 R5 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R6 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R7 2.61360 0.00000 0.00000 -0.00001 -0.00001 2.61359 R8 4.29399 -0.00001 0.00000 0.00002 0.00002 4.29401 R9 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R10 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R11 2.05808 0.00000 0.00000 0.00000 0.00000 2.05809 R12 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R13 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R14 2.61914 0.00000 0.00000 -0.00002 -0.00002 2.61911 R15 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R16 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 A1 2.12991 -0.00001 0.00000 -0.00003 -0.00003 2.12988 A2 2.07113 0.00000 0.00000 0.00002 0.00002 2.07115 A3 2.05791 0.00000 0.00000 0.00002 0.00002 2.05793 A4 1.78483 0.00002 0.00000 0.00015 0.00015 1.78498 A5 2.09480 0.00000 0.00000 0.00005 0.00005 2.09485 A6 2.10594 0.00000 0.00000 -0.00002 -0.00002 2.10593 A7 1.82358 -0.00001 0.00000 -0.00011 -0.00011 1.82347 A8 1.47775 -0.00001 0.00000 -0.00015 -0.00015 1.47760 A9 1.99814 0.00000 0.00000 0.00001 0.00001 1.99815 A10 1.78482 0.00002 0.00000 0.00016 0.00016 1.78498 A11 2.09481 0.00000 0.00000 0.00003 0.00003 2.09485 A12 2.10594 0.00000 0.00000 -0.00001 -0.00001 2.10592 A13 1.82358 -0.00001 0.00000 -0.00011 -0.00011 1.82346 A14 1.47775 -0.00001 0.00000 -0.00014 -0.00014 1.47761 A15 1.99814 0.00000 0.00000 0.00001 0.00001 1.99815 A16 2.12990 -0.00001 0.00000 -0.00003 -0.00003 2.12987 A17 2.05791 0.00000 0.00000 0.00002 0.00002 2.05793 A18 2.07114 0.00000 0.00000 0.00001 0.00001 2.07115 A19 1.58452 0.00000 0.00000 -0.00007 -0.00007 1.58445 A20 1.59356 0.00000 0.00000 -0.00002 -0.00002 1.59355 A21 1.90447 0.00000 0.00000 -0.00002 -0.00002 1.90445 A22 2.00993 0.00000 0.00000 0.00001 0.00001 2.00995 A23 2.09410 0.00000 0.00000 0.00005 0.00005 2.09415 A24 2.09533 0.00000 0.00000 -0.00002 -0.00002 2.09531 A25 1.90447 0.00000 0.00000 -0.00001 -0.00001 1.90446 A26 1.58450 0.00000 0.00000 -0.00006 -0.00006 1.58444 A27 1.59358 0.00000 0.00000 -0.00001 -0.00001 1.59357 A28 2.09410 0.00000 0.00000 0.00004 0.00004 2.09415 A29 2.09533 0.00000 0.00000 -0.00002 -0.00002 2.09531 A30 2.00993 0.00000 0.00000 0.00001 0.00001 2.00995 D1 -1.01057 0.00001 0.00000 0.00009 0.00009 -1.01048 D2 -3.01615 0.00000 0.00000 0.00010 0.00010 -3.01605 D3 0.57855 0.00000 0.00000 0.00000 0.00000 0.57855 D4 1.89127 0.00000 0.00000 0.00010 0.00010 1.89137 D5 -0.11431 0.00000 0.00000 0.00011 0.00011 -0.11420 D6 -2.80279 0.00000 0.00000 0.00001 0.00001 -2.80279 D7 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D8 2.90358 0.00000 0.00000 0.00001 0.00001 2.90358 D9 -2.90357 0.00000 0.00000 0.00000 0.00000 -2.90357 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.99717 0.00000 0.00000 -0.00002 -0.00002 2.99715 D12 -1.27557 0.00000 0.00000 -0.00001 -0.00001 -1.27558 D13 0.86338 0.00000 0.00000 -0.00005 -0.00005 0.86333 D14 -1.09035 0.00000 0.00000 0.00005 0.00005 -1.09030 D15 0.92009 0.00000 0.00000 0.00006 0.00006 0.92015 D16 3.05904 0.00000 0.00000 0.00002 0.00002 3.05907 D17 0.89831 0.00000 0.00000 0.00002 0.00002 0.89834 D18 2.90876 0.00000 0.00000 0.00003 0.00003 2.90879 D19 -1.23548 0.00000 0.00000 0.00000 0.00000 -1.23548 D20 1.01059 -0.00001 0.00000 -0.00010 -0.00010 1.01049 D21 -1.89126 0.00000 0.00000 -0.00010 -0.00010 -1.89135 D22 3.01616 0.00000 0.00000 -0.00010 -0.00010 3.01606 D23 0.11432 0.00000 0.00000 -0.00010 -0.00010 0.11422 D24 -0.57854 0.00000 0.00000 -0.00002 -0.00002 -0.57856 D25 2.80281 0.00000 0.00000 -0.00002 -0.00002 2.80279 D26 -0.86344 0.00000 0.00000 0.00006 0.00006 -0.86339 D27 -2.99723 0.00000 0.00000 0.00003 0.00003 -2.99720 D28 1.27551 0.00000 0.00000 0.00002 0.00002 1.27553 D29 -3.05911 0.00000 0.00000 -0.00001 -0.00001 -3.05912 D30 1.09029 0.00000 0.00000 -0.00003 -0.00003 1.09026 D31 -0.92016 0.00000 0.00000 -0.00004 -0.00004 -0.92020 D32 1.23541 0.00000 0.00000 0.00002 0.00002 1.23543 D33 -0.89838 0.00000 0.00000 -0.00001 -0.00001 -0.89839 D34 -2.90882 0.00000 0.00000 -0.00002 -0.00002 -2.90884 D35 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D36 1.78930 0.00000 0.00000 -0.00006 -0.00006 1.78924 D37 -1.80121 0.00000 0.00000 0.00003 0.00003 -1.80118 D38 -1.78926 0.00000 0.00000 0.00007 0.00007 -1.78919 D39 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D40 2.69268 0.00000 0.00000 0.00010 0.00010 2.69278 D41 1.80127 0.00000 0.00000 -0.00005 -0.00005 1.80122 D42 -2.69266 0.00000 0.00000 -0.00010 -0.00010 -2.69276 D43 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000362 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-7.567646D-09 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(1,4) 1.4072 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0891 -DE/DX = 0.0 ! ! R4 R(2,7) 2.2723 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0873 -DE/DX = 0.0 ! ! R6 R(2,16) 1.084 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3831 -DE/DX = 0.0 ! ! R8 R(3,10) 2.2723 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0873 -DE/DX = 0.0 ! ! R10 R(3,15) 1.084 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0891 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0863 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0842 -DE/DX = 0.0 ! ! R14 R(7,10) 1.386 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0863 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0842 -DE/DX = 0.0 ! ! A1 A(2,1,4) 122.0348 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.6671 -DE/DX = 0.0 ! ! A3 A(4,1,5) 117.9096 -DE/DX = 0.0 ! ! A4 A(1,2,7) 102.2632 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.0232 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.6617 -DE/DX = 0.0 ! ! A7 A(7,2,14) 104.4834 -DE/DX = 0.0 ! ! A8 A(7,2,16) 84.6687 -DE/DX = 0.0 ! ! A9 A(14,2,16) 114.485 -DE/DX = 0.0 ! ! A10 A(4,3,10) 102.2628 -DE/DX = 0.0 ! ! A11 A(4,3,13) 120.0238 -DE/DX = 0.0 ! ! A12 A(4,3,15) 120.6613 -DE/DX = 0.0 ! ! A13 A(10,3,13) 104.4832 -DE/DX = 0.0 ! ! A14 A(10,3,15) 84.6689 -DE/DX = 0.0 ! ! A15 A(13,3,15) 114.485 -DE/DX = 0.0 ! ! A16 A(1,4,3) 122.0345 -DE/DX = 0.0 ! ! A17 A(1,4,6) 117.9097 -DE/DX = 0.0 ! ! A18 A(3,4,6) 118.6673 -DE/DX = 0.0 ! ! A19 A(2,7,8) 90.7862 -DE/DX = 0.0 ! ! A20 A(2,7,9) 91.3045 -DE/DX = 0.0 ! ! A21 A(2,7,10) 109.1182 -DE/DX = 0.0 ! ! A22 A(8,7,9) 115.1607 -DE/DX = 0.0 ! ! A23 A(8,7,10) 119.9829 -DE/DX = 0.0 ! ! A24 A(9,7,10) 120.0537 -DE/DX = 0.0 ! ! A25 A(3,10,7) 109.1179 -DE/DX = 0.0 ! ! A26 A(3,10,11) 90.785 -DE/DX = 0.0 ! ! A27 A(3,10,12) 91.3053 -DE/DX = 0.0 ! ! A28 A(7,10,11) 119.9833 -DE/DX = 0.0 ! ! A29 A(7,10,12) 120.0536 -DE/DX = 0.0 ! ! A30 A(11,10,12) 115.1607 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.9014 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -172.8128 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 33.1487 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 108.3616 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -6.5497 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -160.5883 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 166.3626 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -166.3624 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0003 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 171.7252 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -73.0848 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 49.4681 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -62.4726 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 52.7173 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) 175.2702 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 51.4695 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) 166.6595 -DE/DX = 0.0 ! ! D19 D(16,2,7,10) -70.7876 -DE/DX = 0.0 ! ! D20 D(10,3,4,1) 57.9023 -DE/DX = 0.0 ! ! D21 D(10,3,4,6) -108.3611 -DE/DX = 0.0 ! ! D22 D(13,3,4,1) 172.8133 -DE/DX = 0.0 ! ! D23 D(13,3,4,6) 6.5499 -DE/DX = 0.0 ! ! D24 D(15,3,4,1) -33.1477 -DE/DX = 0.0 ! ! D25 D(15,3,4,6) 160.5889 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -49.4716 -DE/DX = 0.0 ! ! D27 D(4,3,10,11) -171.7287 -DE/DX = 0.0 ! ! D28 D(4,3,10,12) 73.0814 -DE/DX = 0.0 ! ! D29 D(13,3,10,7) -175.2741 -DE/DX = 0.0 ! ! D30 D(13,3,10,11) 62.4688 -DE/DX = 0.0 ! ! D31 D(13,3,10,12) -52.7211 -DE/DX = 0.0 ! ! D32 D(15,3,10,7) 70.7837 -DE/DX = 0.0 ! ! D33 D(15,3,10,11) -51.4734 -DE/DX = 0.0 ! ! D34 D(15,3,10,12) -166.6633 -DE/DX = 0.0 ! ! D35 D(2,7,10,3) 0.0018 -DE/DX = 0.0 ! ! D36 D(2,7,10,11) 102.5191 -DE/DX = 0.0 ! ! D37 D(2,7,10,12) -103.2019 -DE/DX = 0.0 ! ! D38 D(8,7,10,3) -102.5169 -DE/DX = 0.0 ! ! D39 D(8,7,10,11) 0.0004 -DE/DX = 0.0 ! ! D40 D(8,7,10,12) 154.2794 -DE/DX = 0.0 ! ! D41 D(9,7,10,3) 103.2049 -DE/DX = 0.0 ! ! D42 D(9,7,10,11) -154.2779 -DE/DX = 0.0 ! ! D43 D(9,7,10,12) 0.0011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.337028 0.702862 0.252893 2 6 0 -0.441623 1.436966 -0.503540 3 6 0 -0.440097 -1.437440 -0.503571 4 6 0 -1.336281 -0.704308 0.252879 5 1 0 -1.905481 1.212332 1.029694 6 1 0 -1.904197 -1.214399 1.029666 7 6 0 1.563131 0.693807 0.265848 8 1 0 2.082418 1.236930 -0.518607 9 1 0 1.435547 1.236726 1.195594 10 6 0 1.563855 -0.692181 0.265864 11 1 0 2.083712 -1.234786 -0.518571 12 1 0 1.436820 -1.235209 1.195622 13 1 0 -0.389690 -2.517782 -0.391517 14 1 0 -0.392367 2.517357 -0.391447 15 1 0 -0.094798 -1.068629 -1.462667 16 1 0 -0.095938 1.068558 -1.462653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383058 0.000000 3 C 2.440823 2.874406 0.000000 4 C 1.407171 2.440827 1.383057 0.000000 5 H 1.089091 2.131701 3.394046 2.144980 0.000000 6 H 2.144982 3.394050 2.131702 1.089091 2.426731 7 C 2.900202 2.272285 3.024424 3.218926 3.589373 8 H 3.545850 2.532000 3.676352 4.006383 4.277988 9 H 2.976721 2.539866 3.681898 3.512743 3.345234 10 C 3.218918 3.024432 2.272282 2.900191 4.030744 11 H 4.006382 3.676384 2.531977 3.545828 4.929419 12 H 3.512704 3.681876 2.539877 2.976695 4.145958 13 H 3.418371 3.956675 1.087306 2.144754 4.269803 14 H 2.144749 1.087306 3.956674 3.418370 2.451988 15 H 2.761243 2.705220 1.084029 2.148746 3.833174 16 H 2.148752 1.084029 2.705237 2.761260 3.083328 6 7 8 9 10 6 H 0.000000 7 C 4.030761 0.000000 8 H 4.929428 1.086283 0.000000 9 H 4.146015 1.084190 1.832192 0.000000 10 C 3.589358 1.385988 2.146106 2.145121 0.000000 11 H 4.277952 2.146110 2.471716 3.076825 1.086283 12 H 3.345202 2.145119 3.076824 2.471935 1.084190 13 H 2.452000 3.815749 4.497258 4.466178 2.753417 14 H 4.269800 2.753423 2.789305 2.738610 3.815756 15 H 3.083326 2.973663 3.308644 3.837053 2.425008 16 H 3.833190 2.425007 2.380086 3.072459 2.973698 11 12 13 14 15 11 H 0.000000 12 H 1.832192 0.000000 13 H 2.789254 2.738639 0.000000 14 H 4.497299 4.466146 5.035139 0.000000 15 H 2.380091 3.072476 1.826025 3.754378 0.000000 16 H 3.308709 3.837071 3.754391 1.826026 2.137187 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 -1.322767 -0.703582 -0.289885 2 6 0 -0.446978 -1.437207 0.489625 3 6 0 -0.446973 1.437199 0.489639 4 6 0 -1.322765 0.703589 -0.289880 5 1 0 -1.870528 -1.213357 -1.081217 6 1 0 -1.870528 1.213374 -1.081203 7 6 0 1.576740 -0.692993 -0.227306 8 1 0 2.075708 -1.235836 0.570417 9 1 0 1.473700 -1.235985 -1.160049 10 6 0 1.576732 0.692995 -0.227331 11 1 0 2.075696 1.235880 0.570366 12 1 0 1.473667 1.235950 -1.160093 13 1 0 -0.394236 2.517567 0.378914 14 1 0 -0.394249 -2.517572 0.378875 15 1 0 -0.126574 1.068577 1.457410 16 1 0 -0.126584 -1.068610 1.457408 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3403593 3.4578354 2.2553293 ********************************************************************** 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 -10.18529 -10.18098 -10.18039 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80026 -0.73933 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57582 -0.51484 -0.48498 -0.45842 -0.42156 Alpha occ. eigenvalues -- -0.40126 -0.39988 -0.36126 -0.35003 -0.33747 Alpha occ. eigenvalues -- -0.33508 -0.22108 -0.21895 Alpha virt. eigenvalues -- -0.00861 0.01958 0.09612 0.10980 0.12510 Alpha virt. eigenvalues -- 0.14390 0.14673 0.15217 0.17257 0.20355 Alpha virt. eigenvalues -- 0.20553 0.23971 0.25000 0.29348 0.32426 Alpha virt. eigenvalues -- 0.36491 0.43180 0.46599 0.50500 0.52395 Alpha virt. eigenvalues -- 0.55562 0.57716 0.58425 0.61580 0.62707 Alpha virt. eigenvalues -- 0.64310 0.65790 0.67238 0.67546 0.73023 Alpha virt. eigenvalues -- 0.74529 0.82097 0.85458 0.86436 0.86462 Alpha virt. eigenvalues -- 0.86720 0.88480 0.89383 0.93857 0.95402 Alpha virt. eigenvalues -- 0.96128 0.98966 1.00750 1.05960 1.07025 Alpha virt. eigenvalues -- 1.11169 1.16089 1.23215 1.28854 1.38666 Alpha virt. eigenvalues -- 1.39800 1.49549 1.52969 1.60927 1.61223 Alpha virt. eigenvalues -- 1.73967 1.76518 1.82976 1.92159 1.93227 Alpha virt. eigenvalues -- 1.96093 1.97570 1.99294 2.03557 2.05345 Alpha virt. eigenvalues -- 2.09033 2.13049 2.19530 2.19767 2.25200 Alpha virt. eigenvalues -- 2.27787 2.27835 2.43194 2.52855 2.57666 Alpha virt. eigenvalues -- 2.60457 2.60927 2.67135 2.70070 2.87019 Alpha virt. eigenvalues -- 3.05006 4.12014 4.22895 4.27925 4.28736 Alpha virt. eigenvalues -- 4.43249 4.53694 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.789071 0.564537 -0.043048 0.546417 0.369502 -0.045299 2 C 0.564537 5.097598 -0.030612 -0.043048 -0.059616 0.006654 3 C -0.043048 -0.030612 5.097597 0.564538 0.006654 -0.059616 4 C 0.546417 -0.043048 0.564538 4.789068 -0.045299 0.369502 5 H 0.369502 -0.059616 0.006654 -0.045299 0.617455 -0.008006 6 H -0.045299 0.006654 -0.059616 0.369502 -0.008006 0.617455 7 C -0.013605 0.090606 -0.014184 -0.022215 0.000601 -0.000100 8 H 0.000309 -0.008620 0.000867 0.000523 -0.000044 0.000006 9 H -0.002515 -0.007006 0.000601 0.000449 0.000399 -0.000006 10 C -0.022215 -0.014184 0.090607 -0.013605 -0.000100 0.000601 11 H 0.000523 0.000867 -0.008620 0.000309 0.000006 -0.000044 12 H 0.000449 0.000601 -0.007006 -0.002514 -0.000006 0.000399 13 H 0.005469 0.000390 0.362273 -0.026901 -0.000159 -0.007313 14 H -0.026901 0.362273 0.000390 0.005469 -0.007313 -0.000159 15 H -0.013390 0.005834 0.370663 -0.029610 -0.000012 0.005451 16 H -0.029609 0.370663 0.005834 -0.013390 0.005451 -0.000012 7 8 9 10 11 12 1 C -0.013605 0.000309 -0.002515 -0.022215 0.000523 0.000449 2 C 0.090606 -0.008620 -0.007006 -0.014184 0.000867 0.000601 3 C -0.014184 0.000867 0.000601 0.090607 -0.008620 -0.007006 4 C -0.022215 0.000523 0.000449 -0.013605 0.000309 -0.002514 5 H 0.000601 -0.000044 0.000399 -0.000100 0.000006 -0.000006 6 H -0.000100 0.000006 -0.000006 0.000601 -0.000044 0.000399 7 C 5.022969 0.376824 0.382181 0.570308 -0.038179 -0.034305 8 H 0.376824 0.570629 -0.042363 -0.038180 -0.008120 0.004827 9 H 0.382181 -0.042363 0.553321 -0.034305 0.004827 -0.007937 10 C 0.570308 -0.038180 -0.034305 5.022968 0.376824 0.382180 11 H -0.038179 -0.008120 0.004827 0.376824 0.570627 -0.042363 12 H -0.034305 0.004827 -0.007937 0.382180 -0.042363 0.553322 13 H 0.000937 -0.000025 -0.000024 -0.004593 0.000387 -0.000780 14 H -0.004593 0.000387 -0.000780 0.000937 -0.000025 -0.000024 15 H -0.006330 0.000433 -0.000001 -0.013425 -0.002764 0.000917 16 H -0.013425 -0.002764 0.000917 -0.006330 0.000433 -0.000001 13 14 15 16 1 C 0.005469 -0.026901 -0.013390 -0.029609 2 C 0.000390 0.362273 0.005834 0.370663 3 C 0.362273 0.000390 0.370663 0.005834 4 C -0.026901 0.005469 -0.029610 -0.013390 5 H -0.000159 -0.007313 -0.000012 0.005451 6 H -0.007313 -0.000159 0.005451 -0.000012 7 C 0.000937 -0.004593 -0.006330 -0.013425 8 H -0.000025 0.000387 0.000433 -0.002764 9 H -0.000024 -0.000780 -0.000001 0.000917 10 C -0.004593 0.000937 -0.013425 -0.006330 11 H 0.000387 -0.000025 -0.002764 0.000433 12 H -0.000780 -0.000024 0.000917 -0.000001 13 H 0.573356 -0.000007 -0.043175 -0.000092 14 H -0.000007 0.573356 -0.000092 -0.043174 15 H -0.043175 -0.000092 0.564542 0.005132 16 H -0.000092 -0.043174 0.005132 0.564541 Mulliken charges: 1 1 C -0.079694 2 C -0.336937 3 C -0.336936 4 C -0.079693 5 H 0.120486 6 H 0.120486 7 C -0.297491 8 H 0.145311 9 H 0.152242 10 C -0.297490 11 H 0.145313 12 H 0.152241 13 H 0.140256 14 H 0.140256 15 H 0.155825 16 H 0.155825 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040792 2 C -0.040855 3 C -0.040855 4 C 0.040793 7 C 0.000062 10 C 0.000064 Electronic spatial extent (au): = 615.1951 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3941 Y= 0.0000 Z= 0.0065 Tot= 0.3942 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6378 YY= -35.6281 ZZ= -36.6987 XY= 0.0000 XZ= 2.5891 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9829 YY= 2.0268 ZZ= 0.9562 XY= 0.0000 XZ= 2.5891 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6380 YYY= 0.0001 ZZZ= 0.1720 XYY= 1.1146 XXY= 0.0001 XXZ= -1.8791 XZZ= 1.1859 YZZ= 0.0000 YYZ= -1.1634 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2069 YYYY= -313.5993 ZZZZ= -102.5964 XXXY= -0.0001 XXXZ= 16.8126 YYYX= 0.0001 YYYZ= 0.0004 ZZZX= 2.7277 ZZZY= -0.0002 XXYY= -122.2914 XXZZ= -82.8200 YYZZ= -71.9624 XXYZ= 0.0001 YYXZ= 4.1418 ZZXY= -0.0001 N-N= 2.239782066297D+02 E-N=-9.900807692253D+02 KE= 2.321594473375D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FTS|RB3LYP|6-31G(d)|C6H10|JCW311|13-Mar -2014|0||# opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) geom=connectiv ity||opt_da_ts_631g||0,1|C,-1.3370277281,0.7028623261,0.2528933012|C,- 0.4416225657,1.4369657417,-0.5035398131|C,-0.4400971513,-1.4374401445, -0.5035711958|C,-1.3362814498,-0.7043083741,0.2528789852|H,-1.90548138 72,1.2123321517,1.029693972|H,-1.9041974162,-1.214398733,1.029665739|C ,1.5631307514,0.6938070608,0.2658476389|H,2.0824182389,1.2369300399,-0 .5186066889|H,1.4355474773,1.2367262605,1.1955943|C,1.5638549177,-0.69 21805677,0.2658638391|H,2.0837122275,-1.2347859539,-0.5185706382|H,1.4 368202954,-1.2352085214,1.1956221928|H,-0.3896899951,-2.5177817789,-0. 3915174369|H,-0.3923670419,2.5173565891,-0.3914471056|H,-0.0947981115, -1.068628816,-1.4626674784|H,-0.0959380616,1.0685577197,-1.462652611|| Version=EM64W-G09RevD.01|State=1-A|HF=-234.5438965|RMSD=2.792e-009|RMS F=4.106e-006|Dipole=0.155065,0.0000764,0.0014648|Quadrupole=-2.1155303 ,1.5068644,0.6086659,-0.001903,-1.9985912,-0.0010341|PG=C01 [X(C6H10)] ||@ SCIENCE AND PEACE WILL TRIUMPH OVER IGNORANCE AND WAR -- PASTEUR Job cpu time: 0 days 0 hours 2 minutes 34.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 17:17:33 2014. 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\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_631g.chk" -------------- opt_da_ts_631g -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3370277281,0.7028623261,0.2528933012 C,0,-0.4416225657,1.4369657417,-0.5035398131 C,0,-0.4400971513,-1.4374401445,-0.5035711958 C,0,-1.3362814498,-0.7043083741,0.2528789852 H,0,-1.9054813872,1.2123321517,1.029693972 H,0,-1.9041974162,-1.214398733,1.029665739 C,0,1.5631307514,0.6938070608,0.2658476389 H,0,2.0824182389,1.2369300399,-0.5186066889 H,0,1.4355474773,1.2367262605,1.1955943 C,0,1.5638549177,-0.6921805677,0.2658638391 H,0,2.0837122275,-1.2347859539,-0.5185706382 H,0,1.4368202954,-1.2352085214,1.1956221928 H,0,-0.3896899951,-2.5177817789,-0.3915174369 H,0,-0.3923670419,2.5173565891,-0.3914471056 H,0,-0.0947981115,-1.068628816,-1.4626674784 H,0,-0.0959380616,1.0685577197,-1.462652611 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(1,4) 1.4072 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0891 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.2723 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0873 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.084 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3831 calculate D2E/DX2 analytically ! ! R8 R(3,10) 2.2723 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0873 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.084 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0891 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0863 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0842 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.386 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.0863 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.0842 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 122.0348 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.6671 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 117.9096 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 102.2632 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.0232 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.6617 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 104.4834 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 84.6687 calculate D2E/DX2 analytically ! ! A9 A(14,2,16) 114.485 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 102.2628 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 120.0238 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 120.6613 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 104.4832 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 84.6689 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 114.485 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 122.0345 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 117.9097 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 118.6673 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 90.7862 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 91.3045 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 109.1182 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 115.1607 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 119.9829 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 120.0537 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 109.1179 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 90.785 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 91.3053 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 119.9833 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 120.0536 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 115.1607 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -57.9014 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -172.8128 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 33.1487 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 108.3616 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -6.5497 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -160.5883 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 166.3626 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -166.3624 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0003 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 171.7252 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -73.0848 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 49.4681 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -62.4726 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 52.7173 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) 175.2702 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 51.4695 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) 166.6595 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,10) -70.7876 calculate D2E/DX2 analytically ! ! D20 D(10,3,4,1) 57.9023 calculate D2E/DX2 analytically ! ! D21 D(10,3,4,6) -108.3611 calculate D2E/DX2 analytically ! ! D22 D(13,3,4,1) 172.8133 calculate D2E/DX2 analytically ! ! D23 D(13,3,4,6) 6.5499 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,1) -33.1477 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,6) 160.5889 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) -49.4716 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,11) -171.7287 calculate D2E/DX2 analytically ! ! D28 D(4,3,10,12) 73.0814 calculate D2E/DX2 analytically ! ! D29 D(13,3,10,7) -175.2741 calculate D2E/DX2 analytically ! ! D30 D(13,3,10,11) 62.4688 calculate D2E/DX2 analytically ! ! D31 D(13,3,10,12) -52.7211 calculate D2E/DX2 analytically ! ! D32 D(15,3,10,7) 70.7837 calculate D2E/DX2 analytically ! ! D33 D(15,3,10,11) -51.4734 calculate D2E/DX2 analytically ! ! D34 D(15,3,10,12) -166.6633 calculate D2E/DX2 analytically ! ! D35 D(2,7,10,3) 0.0018 calculate D2E/DX2 analytically ! ! D36 D(2,7,10,11) 102.5191 calculate D2E/DX2 analytically ! ! D37 D(2,7,10,12) -103.2019 calculate D2E/DX2 analytically ! ! D38 D(8,7,10,3) -102.5169 calculate D2E/DX2 analytically ! ! D39 D(8,7,10,11) 0.0004 calculate D2E/DX2 analytically ! ! D40 D(8,7,10,12) 154.2794 calculate D2E/DX2 analytically ! ! D41 D(9,7,10,3) 103.2049 calculate D2E/DX2 analytically ! ! D42 D(9,7,10,11) -154.2779 calculate D2E/DX2 analytically ! ! D43 D(9,7,10,12) 0.0011 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 -1.337028 0.702862 0.252893 2 6 0 -0.441623 1.436966 -0.503540 3 6 0 -0.440097 -1.437440 -0.503571 4 6 0 -1.336281 -0.704308 0.252879 5 1 0 -1.905481 1.212332 1.029694 6 1 0 -1.904197 -1.214399 1.029666 7 6 0 1.563131 0.693807 0.265848 8 1 0 2.082418 1.236930 -0.518607 9 1 0 1.435547 1.236726 1.195594 10 6 0 1.563855 -0.692181 0.265864 11 1 0 2.083712 -1.234786 -0.518571 12 1 0 1.436820 -1.235209 1.195622 13 1 0 -0.389690 -2.517782 -0.391517 14 1 0 -0.392367 2.517357 -0.391447 15 1 0 -0.094798 -1.068629 -1.462667 16 1 0 -0.095938 1.068558 -1.462653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383058 0.000000 3 C 2.440823 2.874406 0.000000 4 C 1.407171 2.440827 1.383057 0.000000 5 H 1.089091 2.131701 3.394046 2.144980 0.000000 6 H 2.144982 3.394050 2.131702 1.089091 2.426731 7 C 2.900202 2.272285 3.024424 3.218926 3.589373 8 H 3.545850 2.532000 3.676352 4.006383 4.277988 9 H 2.976721 2.539866 3.681898 3.512743 3.345234 10 C 3.218918 3.024432 2.272282 2.900191 4.030744 11 H 4.006382 3.676384 2.531977 3.545828 4.929419 12 H 3.512704 3.681876 2.539877 2.976695 4.145958 13 H 3.418371 3.956675 1.087306 2.144754 4.269803 14 H 2.144749 1.087306 3.956674 3.418370 2.451988 15 H 2.761243 2.705220 1.084029 2.148746 3.833174 16 H 2.148752 1.084029 2.705237 2.761260 3.083328 6 7 8 9 10 6 H 0.000000 7 C 4.030761 0.000000 8 H 4.929428 1.086283 0.000000 9 H 4.146015 1.084190 1.832192 0.000000 10 C 3.589358 1.385988 2.146106 2.145121 0.000000 11 H 4.277952 2.146110 2.471716 3.076825 1.086283 12 H 3.345202 2.145119 3.076824 2.471935 1.084190 13 H 2.452000 3.815749 4.497258 4.466178 2.753417 14 H 4.269800 2.753423 2.789305 2.738610 3.815756 15 H 3.083326 2.973663 3.308644 3.837053 2.425008 16 H 3.833190 2.425007 2.380086 3.072459 2.973698 11 12 13 14 15 11 H 0.000000 12 H 1.832192 0.000000 13 H 2.789254 2.738639 0.000000 14 H 4.497299 4.466146 5.035139 0.000000 15 H 2.380091 3.072476 1.826025 3.754378 0.000000 16 H 3.308709 3.837071 3.754391 1.826026 2.137187 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 -1.322767 -0.703582 -0.289885 2 6 0 -0.446978 -1.437207 0.489625 3 6 0 -0.446973 1.437199 0.489639 4 6 0 -1.322765 0.703589 -0.289880 5 1 0 -1.870528 -1.213357 -1.081217 6 1 0 -1.870528 1.213374 -1.081203 7 6 0 1.576740 -0.692993 -0.227306 8 1 0 2.075708 -1.235836 0.570417 9 1 0 1.473700 -1.235985 -1.160049 10 6 0 1.576732 0.692995 -0.227331 11 1 0 2.075696 1.235880 0.570366 12 1 0 1.473667 1.235950 -1.160093 13 1 0 -0.394236 2.517567 0.378914 14 1 0 -0.394249 -2.517572 0.378875 15 1 0 -0.126574 1.068577 1.457410 16 1 0 -0.126584 -1.068610 1.457408 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3403593 3.4578354 2.2553293 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 223.9782066297 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\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_da_ts_631g.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) = -234.543896545 A.U. after 1 cycles NFock= 1 Conv=0.14D-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. 20 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= 1.98D-14 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 263 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 -10.18529 -10.18098 -10.18039 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80026 -0.73933 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57582 -0.51484 -0.48498 -0.45842 -0.42156 Alpha occ. eigenvalues -- -0.40126 -0.39988 -0.36126 -0.35003 -0.33747 Alpha occ. eigenvalues -- -0.33508 -0.22108 -0.21895 Alpha virt. eigenvalues -- -0.00861 0.01958 0.09612 0.10980 0.12510 Alpha virt. eigenvalues -- 0.14390 0.14673 0.15217 0.17257 0.20355 Alpha virt. eigenvalues -- 0.20553 0.23971 0.25000 0.29348 0.32426 Alpha virt. eigenvalues -- 0.36491 0.43180 0.46599 0.50500 0.52395 Alpha virt. eigenvalues -- 0.55562 0.57716 0.58425 0.61580 0.62707 Alpha virt. eigenvalues -- 0.64310 0.65790 0.67238 0.67546 0.73023 Alpha virt. eigenvalues -- 0.74529 0.82097 0.85458 0.86436 0.86462 Alpha virt. eigenvalues -- 0.86720 0.88480 0.89383 0.93857 0.95402 Alpha virt. eigenvalues -- 0.96128 0.98966 1.00750 1.05960 1.07025 Alpha virt. eigenvalues -- 1.11169 1.16089 1.23215 1.28854 1.38666 Alpha virt. eigenvalues -- 1.39800 1.49549 1.52969 1.60927 1.61223 Alpha virt. eigenvalues -- 1.73967 1.76518 1.82976 1.92159 1.93227 Alpha virt. eigenvalues -- 1.96093 1.97570 1.99294 2.03557 2.05345 Alpha virt. eigenvalues -- 2.09033 2.13049 2.19530 2.19767 2.25200 Alpha virt. eigenvalues -- 2.27787 2.27835 2.43194 2.52855 2.57666 Alpha virt. eigenvalues -- 2.60457 2.60927 2.67135 2.70070 2.87019 Alpha virt. eigenvalues -- 3.05006 4.12014 4.22895 4.27925 4.28736 Alpha virt. eigenvalues -- 4.43249 4.53694 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.789071 0.564537 -0.043048 0.546417 0.369502 -0.045299 2 C 0.564537 5.097597 -0.030612 -0.043048 -0.059616 0.006654 3 C -0.043048 -0.030612 5.097597 0.564538 0.006654 -0.059616 4 C 0.546417 -0.043048 0.564538 4.789068 -0.045299 0.369502 5 H 0.369502 -0.059616 0.006654 -0.045299 0.617455 -0.008006 6 H -0.045299 0.006654 -0.059616 0.369502 -0.008006 0.617455 7 C -0.013605 0.090606 -0.014184 -0.022215 0.000601 -0.000100 8 H 0.000309 -0.008620 0.000867 0.000523 -0.000044 0.000006 9 H -0.002515 -0.007006 0.000601 0.000449 0.000399 -0.000006 10 C -0.022215 -0.014184 0.090607 -0.013605 -0.000100 0.000601 11 H 0.000523 0.000867 -0.008620 0.000309 0.000006 -0.000044 12 H 0.000449 0.000601 -0.007006 -0.002514 -0.000006 0.000399 13 H 0.005469 0.000390 0.362273 -0.026901 -0.000159 -0.007313 14 H -0.026901 0.362273 0.000390 0.005469 -0.007313 -0.000159 15 H -0.013390 0.005834 0.370663 -0.029610 -0.000012 0.005451 16 H -0.029609 0.370663 0.005834 -0.013390 0.005451 -0.000012 7 8 9 10 11 12 1 C -0.013605 0.000309 -0.002515 -0.022215 0.000523 0.000449 2 C 0.090606 -0.008620 -0.007006 -0.014184 0.000867 0.000601 3 C -0.014184 0.000867 0.000601 0.090607 -0.008620 -0.007006 4 C -0.022215 0.000523 0.000449 -0.013605 0.000309 -0.002514 5 H 0.000601 -0.000044 0.000399 -0.000100 0.000006 -0.000006 6 H -0.000100 0.000006 -0.000006 0.000601 -0.000044 0.000399 7 C 5.022968 0.376824 0.382181 0.570308 -0.038179 -0.034305 8 H 0.376824 0.570629 -0.042363 -0.038180 -0.008120 0.004827 9 H 0.382181 -0.042363 0.553321 -0.034305 0.004827 -0.007937 10 C 0.570308 -0.038180 -0.034305 5.022968 0.376824 0.382180 11 H -0.038179 -0.008120 0.004827 0.376824 0.570627 -0.042363 12 H -0.034305 0.004827 -0.007937 0.382180 -0.042363 0.553322 13 H 0.000937 -0.000025 -0.000024 -0.004593 0.000387 -0.000780 14 H -0.004593 0.000387 -0.000780 0.000937 -0.000025 -0.000024 15 H -0.006330 0.000433 -0.000001 -0.013425 -0.002764 0.000917 16 H -0.013425 -0.002764 0.000917 -0.006330 0.000433 -0.000001 13 14 15 16 1 C 0.005469 -0.026901 -0.013390 -0.029609 2 C 0.000390 0.362273 0.005834 0.370663 3 C 0.362273 0.000390 0.370663 0.005834 4 C -0.026901 0.005469 -0.029610 -0.013390 5 H -0.000159 -0.007313 -0.000012 0.005451 6 H -0.007313 -0.000159 0.005451 -0.000012 7 C 0.000937 -0.004593 -0.006330 -0.013425 8 H -0.000025 0.000387 0.000433 -0.002764 9 H -0.000024 -0.000780 -0.000001 0.000917 10 C -0.004593 0.000937 -0.013425 -0.006330 11 H 0.000387 -0.000025 -0.002764 0.000433 12 H -0.000780 -0.000024 0.000917 -0.000001 13 H 0.573356 -0.000007 -0.043175 -0.000092 14 H -0.000007 0.573356 -0.000092 -0.043174 15 H -0.043175 -0.000092 0.564542 0.005132 16 H -0.000092 -0.043174 0.005132 0.564541 Mulliken charges: 1 1 C -0.079694 2 C -0.336937 3 C -0.336936 4 C -0.079693 5 H 0.120486 6 H 0.120486 7 C -0.297490 8 H 0.145311 9 H 0.152241 10 C -0.297490 11 H 0.145313 12 H 0.152241 13 H 0.140256 14 H 0.140256 15 H 0.155825 16 H 0.155825 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040792 2 C -0.040855 3 C -0.040855 4 C 0.040793 7 C 0.000062 10 C 0.000064 APT charges: 1 1 C -0.060617 2 C 0.067079 3 C 0.067077 4 C -0.060615 5 H 0.005071 6 H 0.005071 7 C -0.008334 8 H 0.004331 9 H -0.005116 10 C -0.008333 11 H 0.004334 12 H -0.005118 13 H 0.002055 14 H 0.002054 15 H -0.004469 16 H -0.004468 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.055547 2 C 0.064664 3 C 0.064663 4 C -0.055544 7 C -0.009120 10 C -0.009117 Electronic spatial extent (au): = 615.1951 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3941 Y= 0.0000 Z= 0.0065 Tot= 0.3942 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6378 YY= -35.6281 ZZ= -36.6987 XY= 0.0000 XZ= 2.5891 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9829 YY= 2.0268 ZZ= 0.9562 XY= 0.0000 XZ= 2.5891 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6380 YYY= 0.0001 ZZZ= 0.1720 XYY= 1.1146 XXY= 0.0001 XXZ= -1.8791 XZZ= 1.1859 YZZ= 0.0000 YYZ= -1.1634 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2069 YYYY= -313.5993 ZZZZ= -102.5964 XXXY= -0.0001 XXXZ= 16.8126 YYYX= 0.0001 YYYZ= 0.0004 ZZZX= 2.7277 ZZZY= -0.0002 XXYY= -122.2914 XXZZ= -82.8200 YYZZ= -71.9624 XXYZ= 0.0001 YYXZ= 4.1418 ZZXY= -0.0001 N-N= 2.239782066297D+02 E-N=-9.900807676373D+02 KE= 2.321594468504D+02 Exact polarizability: 76.079 0.000 80.748 6.785 0.000 50.532 Approx polarizability: 130.591 0.000 137.842 12.370 0.000 74.228 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 --- -525.0730 -6.3553 -0.0003 0.0005 0.0011 10.3544 Low frequencies --- 19.9080 135.8564 203.7389 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.9394720 3.0801519 0.8391995 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 -- -525.0727 135.8008 203.7259 Red. masses -- 8.2376 2.1667 3.9492 Frc consts -- 1.3381 0.0235 0.0966 IR Inten -- 5.8000 0.7238 0.9933 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 6 0.36 -0.12 -0.11 0.09 -0.06 0.05 -0.22 0.12 0.11 4 6 0.01 -0.07 -0.02 0.02 0.02 0.04 -0.10 0.05 0.06 5 1 -0.09 -0.01 0.09 -0.03 0.09 -0.08 0.20 0.04 -0.13 6 1 -0.09 0.01 0.09 0.03 0.09 0.08 -0.20 0.04 0.13 7 6 -0.38 -0.10 0.12 0.09 0.05 0.16 -0.06 -0.16 0.12 8 1 0.09 0.05 -0.06 0.06 0.29 0.35 -0.04 -0.02 0.21 9 1 0.13 0.04 -0.02 0.21 -0.20 0.29 0.08 -0.29 0.18 10 6 -0.38 0.10 0.12 -0.09 0.05 -0.16 0.06 -0.16 -0.12 11 1 0.09 -0.05 -0.06 -0.06 0.29 -0.35 0.04 -0.02 -0.21 12 1 0.13 -0.04 -0.02 -0.21 -0.20 -0.29 -0.08 -0.29 -0.18 13 1 0.24 -0.10 -0.06 0.10 -0.06 0.13 -0.31 0.13 0.15 14 1 0.24 0.10 -0.06 -0.10 -0.06 -0.13 0.31 0.13 -0.15 15 1 -0.18 0.03 0.14 0.10 -0.13 0.02 0.00 0.07 0.01 16 1 -0.18 -0.03 0.14 -0.10 -0.13 -0.02 0.00 0.07 -0.01 4 5 6 A A A Frequencies -- 284.4901 377.0831 404.7225 Red. masses -- 2.7210 2.5727 2.8930 Frc consts -- 0.1298 0.2155 0.2792 IR Inten -- 0.3295 0.1091 2.3340 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 6 -0.05 -0.04 0.16 0.02 -0.22 0.03 -0.04 0.04 0.02 4 6 0.16 0.00 -0.09 -0.10 0.00 -0.05 0.02 0.06 -0.05 5 1 0.37 -0.03 -0.22 -0.15 -0.12 0.06 -0.14 0.02 0.16 6 1 0.37 0.03 -0.22 -0.15 0.12 0.06 0.14 0.02 -0.16 7 6 -0.10 0.00 -0.07 0.08 0.00 -0.01 0.25 -0.10 -0.07 8 1 0.01 0.00 -0.14 0.04 -0.01 0.01 0.31 -0.04 -0.06 9 1 -0.27 -0.01 -0.05 0.11 -0.01 -0.01 0.35 -0.08 -0.09 10 6 -0.10 0.00 -0.07 0.08 0.00 -0.01 -0.25 -0.10 0.07 11 1 0.01 0.00 -0.14 0.04 0.01 0.01 -0.31 -0.04 0.06 12 1 -0.27 0.01 -0.05 0.11 0.01 -0.01 -0.35 -0.08 0.09 13 1 -0.03 -0.03 0.28 0.06 -0.20 0.33 0.12 0.02 -0.07 14 1 -0.03 0.03 0.28 0.06 0.20 0.33 -0.12 0.02 0.07 15 1 -0.14 -0.14 0.15 0.00 -0.47 -0.06 -0.29 0.09 0.13 16 1 -0.14 0.14 0.15 0.00 0.47 -0.06 0.29 0.09 -0.13 7 8 9 A A A Frequencies -- 490.4899 591.2452 624.0576 Red. masses -- 2.5094 2.0017 1.0936 Frc consts -- 0.3557 0.4123 0.2509 IR Inten -- 0.6238 0.0140 1.6106 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 6 -0.08 -0.02 0.09 -0.03 -0.07 -0.06 0.00 0.00 -0.02 4 6 0.14 0.00 -0.14 -0.10 0.11 -0.11 -0.02 0.00 -0.01 5 1 -0.40 -0.04 0.34 0.21 0.02 0.10 -0.04 -0.01 0.00 6 1 0.40 -0.04 -0.34 -0.21 0.02 -0.10 -0.04 0.01 0.00 7 6 -0.09 0.03 0.05 0.00 0.00 0.00 0.03 0.00 0.05 8 1 -0.08 0.06 0.07 0.02 -0.01 -0.02 0.44 -0.06 -0.24 9 1 -0.03 0.00 0.06 -0.03 0.00 0.00 -0.47 0.06 0.07 10 6 0.09 0.03 -0.05 0.00 0.00 0.00 0.03 0.00 0.05 11 1 0.08 0.06 -0.07 -0.02 -0.01 0.02 0.44 0.06 -0.24 12 1 0.03 0.00 -0.06 0.03 0.00 0.00 -0.47 -0.06 0.07 13 1 0.06 -0.03 0.09 0.12 -0.04 0.33 0.02 -0.01 -0.06 14 1 -0.06 -0.03 -0.09 -0.12 -0.04 -0.33 0.02 0.01 -0.06 15 1 -0.31 -0.09 0.14 -0.08 -0.48 -0.21 -0.02 0.02 0.00 16 1 0.31 -0.09 -0.14 0.08 -0.48 0.21 -0.02 -0.02 0.00 10 11 12 A A A Frequencies -- 696.8175 782.4829 815.1858 Red. masses -- 1.2074 1.5039 1.1179 Frc consts -- 0.3454 0.5425 0.4377 IR Inten -- 24.2128 0.5110 0.1676 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 0.02 3 6 0.00 -0.04 0.01 -0.01 -0.04 0.02 0.00 0.01 0.02 4 6 -0.07 0.00 0.04 -0.12 0.03 0.06 -0.02 -0.03 -0.01 5 1 0.37 0.05 -0.29 -0.12 -0.02 0.14 -0.03 0.02 -0.01 6 1 0.37 -0.05 -0.29 0.12 -0.02 -0.14 -0.03 -0.02 -0.01 7 6 0.02 0.00 -0.02 -0.04 0.01 0.01 0.02 -0.04 -0.02 8 1 -0.02 -0.01 0.00 -0.10 0.01 0.05 0.34 0.14 -0.09 9 1 0.02 0.00 -0.01 -0.02 -0.01 0.03 0.33 -0.05 -0.06 10 6 0.02 0.00 -0.02 0.04 0.01 -0.01 0.02 0.04 -0.02 11 1 -0.02 0.01 0.00 0.10 0.01 -0.05 0.34 -0.14 -0.09 12 1 0.02 0.00 -0.01 0.02 -0.01 -0.03 0.33 0.05 -0.06 13 1 0.32 -0.09 -0.28 0.42 -0.10 -0.31 -0.27 0.04 0.06 14 1 0.32 0.09 -0.28 -0.42 -0.10 0.31 -0.27 -0.04 0.06 15 1 -0.19 0.11 0.14 -0.30 0.13 0.19 -0.31 0.15 0.19 16 1 -0.19 -0.11 0.14 0.30 0.13 -0.19 -0.31 -0.15 0.19 13 14 15 A A A Frequencies -- 855.3023 910.3242 951.5928 Red. masses -- 1.0297 1.1533 1.3757 Frc consts -- 0.4438 0.5631 0.7339 IR Inten -- 0.2461 13.8308 17.0504 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 6 0.00 0.00 0.00 -0.03 0.00 0.01 0.03 0.09 -0.03 4 6 0.00 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.06 0.03 5 1 0.00 0.01 0.00 0.03 0.03 -0.05 0.23 0.10 -0.27 6 1 0.00 -0.01 0.00 -0.03 0.03 0.05 0.23 -0.10 -0.27 7 6 0.01 -0.01 0.03 -0.07 -0.01 0.02 -0.02 -0.01 0.01 8 1 -0.12 -0.43 -0.18 0.34 0.11 -0.14 0.14 0.04 -0.05 9 1 0.08 0.43 -0.25 0.36 0.12 -0.11 0.09 0.04 -0.03 10 6 0.01 0.01 0.03 0.07 -0.01 -0.02 -0.02 0.01 0.01 11 1 -0.12 0.43 -0.18 -0.34 0.11 0.14 0.14 -0.04 -0.05 12 1 0.08 -0.43 -0.25 -0.36 0.12 0.11 0.09 -0.04 -0.03 13 1 -0.08 0.01 0.03 0.27 -0.04 -0.16 0.08 0.13 0.42 14 1 -0.08 -0.01 0.03 -0.27 -0.04 0.16 0.08 -0.13 0.42 15 1 -0.07 0.03 0.04 0.26 -0.05 -0.12 0.04 -0.28 -0.18 16 1 -0.07 -0.03 0.04 -0.26 -0.05 0.12 0.04 0.28 -0.18 16 17 18 A A A Frequencies -- 971.5044 984.5773 992.4252 Red. masses -- 1.2875 1.3167 1.1335 Frc consts -- 0.7159 0.7520 0.6578 IR Inten -- 0.1560 2.8195 2.0136 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 6 0.01 -0.07 -0.05 -0.06 0.00 0.04 0.04 -0.01 -0.02 4 6 0.00 -0.05 0.06 0.04 -0.01 -0.05 0.00 0.00 -0.01 5 1 0.30 0.07 -0.16 0.25 0.04 -0.19 0.12 -0.01 -0.06 6 1 0.30 -0.07 -0.16 -0.25 0.04 0.19 -0.12 -0.01 0.06 7 6 0.00 0.00 0.01 0.05 0.02 -0.04 -0.05 -0.01 -0.04 8 1 -0.05 -0.01 0.03 -0.39 -0.07 0.17 -0.29 0.06 0.16 9 1 -0.10 -0.04 0.05 -0.06 -0.07 0.03 0.53 0.00 -0.11 10 6 0.00 0.00 0.01 -0.05 0.02 0.04 0.05 -0.01 0.04 11 1 -0.05 0.01 0.03 0.39 -0.07 -0.17 0.29 0.06 -0.16 12 1 -0.10 0.04 0.05 0.06 -0.07 -0.03 -0.53 0.00 0.11 13 1 -0.55 -0.03 0.01 0.32 -0.04 -0.19 -0.15 0.01 0.05 14 1 -0.55 0.03 0.01 -0.32 -0.04 0.19 0.15 0.01 -0.05 15 1 0.20 0.07 -0.07 0.22 -0.02 -0.07 -0.19 0.05 0.08 16 1 0.20 -0.07 -0.07 -0.22 -0.02 0.07 0.19 0.05 -0.08 19 20 21 A A A Frequencies -- 1010.9637 1016.8154 1110.3285 Red. masses -- 1.1860 1.1254 1.6496 Frc consts -- 0.7142 0.6855 1.1982 IR Inten -- 27.8546 5.3499 1.4926 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 6 0.06 0.02 -0.03 0.02 -0.02 0.00 -0.07 -0.03 -0.05 4 6 -0.01 0.01 0.01 0.04 0.01 -0.04 0.08 -0.10 0.07 5 1 -0.08 0.07 0.01 0.39 0.08 -0.31 -0.16 0.55 -0.04 6 1 -0.08 -0.07 0.01 -0.39 0.08 0.31 -0.16 -0.55 -0.04 7 6 0.05 0.00 -0.02 -0.02 0.00 0.03 -0.01 0.01 0.00 8 1 -0.28 -0.09 0.11 0.22 0.02 -0.10 0.08 0.04 -0.03 9 1 -0.30 -0.13 0.09 -0.13 0.02 0.03 0.05 0.04 -0.02 10 6 0.05 0.00 -0.02 0.02 0.00 -0.03 -0.01 -0.01 0.00 11 1 -0.28 0.09 0.11 -0.22 0.02 0.10 0.08 -0.04 -0.03 12 1 -0.30 0.13 0.09 0.13 0.02 -0.03 0.05 -0.04 -0.02 13 1 -0.09 0.06 0.19 0.01 -0.03 -0.08 0.15 -0.05 -0.01 14 1 -0.09 -0.06 0.19 -0.01 -0.03 0.08 0.15 0.05 -0.01 15 1 -0.45 -0.02 0.13 -0.34 0.11 0.18 -0.18 -0.25 -0.10 16 1 -0.45 0.02 0.13 0.34 0.11 -0.18 -0.18 0.25 -0.10 22 23 24 A A A Frequencies -- 1114.6108 1255.4657 1260.4793 Red. masses -- 1.5296 1.4108 1.7932 Frc consts -- 1.1196 1.3102 1.6786 IR Inten -- 0.4954 0.0408 0.1186 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 6 0.03 0.12 0.00 0.02 0.00 0.02 0.00 -0.02 -0.05 4 6 0.02 -0.08 0.05 -0.01 0.00 -0.02 0.04 0.04 0.04 5 1 0.12 -0.32 0.02 0.06 -0.09 0.05 0.09 -0.26 0.15 6 1 -0.12 -0.32 -0.02 -0.06 -0.09 -0.05 0.09 0.26 0.15 7 6 0.00 0.00 0.00 0.04 0.00 0.13 -0.02 0.16 0.00 8 1 0.01 0.01 0.00 -0.14 -0.45 -0.08 0.07 0.36 0.06 9 1 0.01 0.00 0.00 0.09 0.45 -0.15 0.00 0.37 -0.10 10 6 0.00 0.00 0.00 -0.04 0.00 -0.13 -0.02 -0.16 0.00 11 1 -0.01 0.01 0.00 0.14 -0.45 0.08 0.07 -0.36 0.06 12 1 -0.01 0.00 0.00 -0.09 0.45 0.15 0.00 -0.37 -0.10 13 1 0.38 0.13 0.31 -0.01 0.00 0.01 -0.07 -0.02 -0.02 14 1 -0.38 0.13 -0.31 0.01 0.00 -0.01 -0.07 0.02 -0.02 15 1 -0.22 -0.21 -0.03 0.04 0.07 0.04 -0.27 -0.08 0.01 16 1 0.22 -0.21 0.03 -0.04 0.07 -0.04 -0.27 0.08 0.01 25 26 27 A A A Frequencies -- 1281.3546 1326.9205 1454.9717 Red. masses -- 1.4707 1.5033 1.2177 Frc consts -- 1.4227 1.5595 1.5188 IR Inten -- 0.2767 1.5203 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 6 0.06 0.00 0.09 0.06 0.00 0.06 0.01 0.00 0.02 4 6 -0.05 0.02 -0.08 -0.05 -0.01 -0.06 0.05 0.06 0.06 5 1 0.23 -0.42 0.24 -0.21 0.41 -0.22 0.11 -0.34 0.09 6 1 -0.23 -0.42 -0.24 -0.21 -0.41 -0.22 -0.11 -0.34 -0.09 7 6 -0.01 0.00 -0.03 0.01 0.09 0.00 0.00 0.00 0.00 8 1 0.08 0.12 0.00 -0.05 0.20 0.09 -0.01 0.00 0.00 9 1 -0.02 -0.09 0.03 -0.08 0.21 -0.05 -0.01 0.00 0.00 10 6 0.01 0.00 0.03 0.01 -0.09 0.00 0.00 0.00 0.00 11 1 -0.08 0.12 0.00 -0.05 -0.20 0.09 0.01 0.00 0.00 12 1 0.02 -0.09 -0.03 -0.08 -0.21 -0.05 0.01 0.00 0.00 13 1 -0.05 0.01 0.04 -0.03 0.02 0.08 -0.20 -0.05 -0.40 14 1 0.05 0.01 -0.04 -0.03 -0.02 0.08 0.20 -0.05 0.40 15 1 0.25 0.27 0.14 0.19 0.23 0.12 -0.10 -0.36 -0.10 16 1 -0.25 0.27 -0.14 0.19 -0.23 0.12 0.10 -0.36 0.10 28 29 30 A A A Frequencies -- 1492.4568 1514.3547 1567.9459 Red. masses -- 1.1082 1.6324 1.4339 Frc consts -- 1.4544 2.2057 2.0769 IR Inten -- 1.1757 6.8588 2.5623 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 6 0.00 0.00 0.00 -0.03 0.01 -0.04 -0.03 -0.05 -0.04 4 6 0.00 0.00 0.00 -0.02 -0.16 -0.01 0.02 0.05 0.02 5 1 0.00 -0.01 0.00 0.15 -0.22 0.13 -0.04 0.06 -0.01 6 1 0.00 -0.01 0.00 0.15 0.22 0.13 -0.04 -0.06 -0.01 7 6 -0.01 0.07 0.00 0.02 -0.01 0.00 -0.02 0.10 0.01 8 1 0.02 -0.38 -0.31 -0.03 0.11 0.10 0.03 -0.27 -0.27 9 1 0.19 -0.40 0.24 -0.09 0.11 -0.06 0.18 -0.27 0.20 10 6 0.01 0.07 0.00 0.02 0.01 0.00 -0.02 -0.10 0.01 11 1 -0.02 -0.38 0.31 -0.03 -0.11 0.10 0.03 0.27 -0.27 12 1 -0.19 -0.40 -0.24 -0.09 -0.11 -0.06 0.18 0.27 0.20 13 1 0.00 0.00 0.00 0.27 0.05 0.41 0.10 -0.02 0.25 14 1 0.00 0.00 0.00 0.27 -0.05 0.41 0.10 0.02 0.25 15 1 0.01 0.00 0.00 0.08 0.30 0.05 0.03 0.32 0.09 16 1 -0.01 0.00 0.00 0.08 -0.30 0.05 0.03 -0.32 0.09 31 32 33 A A A Frequencies -- 1613.4665 1617.2682 3152.8306 Red. masses -- 2.4793 2.3651 1.0816 Frc consts -- 3.8027 3.6447 6.3343 IR Inten -- 1.3568 0.6245 4.0090 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 6 0.06 0.09 0.06 0.10 0.10 0.10 0.00 0.01 0.00 4 6 -0.06 -0.16 -0.04 -0.11 -0.10 -0.11 0.03 -0.03 0.04 5 1 0.10 -0.14 0.05 -0.09 0.37 -0.04 0.34 0.31 0.49 6 1 0.10 0.14 0.05 0.09 0.37 0.04 -0.34 0.31 -0.49 7 6 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.04 -0.21 -0.23 0.01 0.00 -0.01 -0.02 0.02 -0.03 9 1 0.11 -0.22 0.21 0.01 0.00 0.00 0.00 0.01 0.02 10 6 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.04 0.21 -0.23 -0.01 0.00 0.01 0.02 0.02 0.03 12 1 0.11 0.22 0.21 -0.01 0.00 0.00 0.00 0.01 -0.02 13 1 -0.07 0.07 -0.22 -0.16 0.08 -0.33 -0.01 -0.20 0.02 14 1 -0.07 -0.07 -0.22 0.16 0.08 0.33 0.01 -0.20 -0.02 15 1 -0.06 -0.36 -0.07 -0.06 -0.38 -0.03 -0.02 0.03 -0.06 16 1 -0.06 0.36 -0.07 0.06 -0.38 0.03 0.02 0.03 0.06 34 35 36 A A A Frequencies -- 3162.2503 3163.1764 3170.4489 Red. masses -- 1.0534 1.0646 1.0617 Frc consts -- 6.2065 6.2760 6.2877 IR Inten -- 2.9887 23.2315 26.9175 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 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 6 0.01 0.01 0.01 -0.01 -0.03 -0.02 -0.02 -0.03 -0.03 4 6 -0.01 0.00 -0.01 -0.02 0.02 -0.02 0.01 0.00 0.01 5 1 -0.05 -0.05 -0.07 0.19 0.18 0.28 0.08 0.07 0.12 6 1 0.05 -0.05 0.07 0.19 -0.18 0.28 -0.08 0.07 -0.12 7 6 0.02 -0.04 0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 8 1 -0.24 0.27 -0.41 -0.03 0.04 -0.06 -0.08 0.09 -0.13 9 1 0.05 0.19 0.34 0.01 0.03 0.05 0.02 0.07 0.12 10 6 -0.02 -0.04 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 11 1 0.24 0.27 0.41 -0.03 -0.04 -0.06 0.08 0.09 0.13 12 1 -0.05 0.19 -0.34 0.01 -0.03 0.05 -0.02 0.07 -0.12 13 1 -0.01 -0.15 0.02 0.02 0.48 -0.06 0.02 0.51 -0.06 14 1 0.01 -0.15 -0.02 0.02 -0.48 -0.06 -0.02 0.51 0.06 15 1 -0.04 0.05 -0.13 0.10 -0.12 0.29 0.12 -0.15 0.35 16 1 0.04 0.05 0.13 0.10 0.12 0.29 -0.12 -0.15 -0.35 37 38 39 A A A Frequencies -- 3174.4740 3177.5153 3239.1152 Red. masses -- 1.0666 1.0830 1.1144 Frc consts -- 6.3326 6.4427 6.8887 IR Inten -- 10.6487 7.5633 1.0661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.03 -0.02 -0.04 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 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 0.02 -0.02 4 6 -0.01 0.01 -0.01 -0.03 0.02 -0.04 0.00 0.00 0.00 5 1 0.10 0.09 0.14 0.28 0.26 0.40 -0.01 -0.01 -0.02 6 1 0.10 -0.09 0.14 0.28 -0.26 0.40 0.01 -0.01 0.02 7 6 -0.02 0.05 0.00 0.00 -0.01 0.00 -0.02 -0.01 -0.06 8 1 0.24 -0.26 0.40 -0.06 0.07 -0.10 0.17 -0.19 0.27 9 1 -0.05 -0.20 -0.36 0.01 0.05 0.10 0.06 0.27 0.46 10 6 -0.02 -0.05 0.00 0.00 0.01 0.00 0.02 -0.01 0.06 11 1 0.24 0.26 0.40 -0.06 -0.07 -0.10 -0.17 -0.19 -0.27 12 1 -0.05 0.20 -0.36 0.01 -0.05 0.10 -0.06 0.27 -0.46 13 1 0.00 0.01 0.00 -0.01 -0.28 0.03 -0.01 -0.16 0.02 14 1 0.00 -0.01 0.00 -0.01 0.28 0.03 0.01 -0.16 -0.02 15 1 -0.01 0.02 -0.04 -0.09 0.11 -0.26 0.06 -0.07 0.17 16 1 -0.01 -0.02 -0.04 -0.09 -0.11 -0.26 -0.06 -0.07 -0.17 40 41 42 A A A Frequencies -- 3244.7231 3247.1947 3263.4615 Red. masses -- 1.1144 1.1140 1.1168 Frc consts -- 6.9126 6.9209 7.0077 IR Inten -- 8.1892 15.9440 22.2563 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 0.05 0.04 -0.01 -0.05 -0.04 0.00 0.01 0.01 3 6 0.01 -0.05 0.04 0.01 -0.05 0.04 0.00 -0.01 0.01 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.04 -0.04 -0.06 0.03 0.03 0.05 0.00 0.00 -0.01 6 1 -0.04 0.04 -0.06 -0.03 0.03 -0.05 0.00 0.00 -0.01 7 6 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.02 0.01 0.07 8 1 0.02 -0.02 0.02 0.07 -0.08 0.12 -0.19 0.22 -0.31 9 1 0.01 0.04 0.07 0.02 0.10 0.17 -0.06 -0.28 -0.48 10 6 0.00 0.00 -0.01 0.01 0.00 0.02 0.02 -0.01 0.07 11 1 0.02 0.02 0.02 -0.07 -0.08 -0.12 -0.19 -0.22 -0.31 12 1 0.01 -0.04 0.07 -0.02 0.10 -0.17 -0.06 0.28 -0.48 13 1 0.03 0.43 -0.04 0.02 0.38 -0.03 0.00 0.05 0.00 14 1 0.03 -0.43 -0.04 -0.02 0.38 0.03 0.00 -0.05 0.00 15 1 -0.17 0.19 -0.48 -0.16 0.18 -0.47 -0.02 0.02 -0.06 16 1 -0.17 -0.19 -0.48 0.16 0.18 0.47 -0.02 -0.02 -0.06 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 -- 415.80457 521.92803 800.21182 X 0.99977 0.00000 0.02153 Y 0.00000 1.00000 0.00000 Z -0.02153 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20830 0.16595 0.10824 Rotational constants (GHZ): 4.34036 3.45784 2.25533 1 imaginary frequencies ignored. Zero-point vibrational energy 369074.4 (Joules/Mol) 88.21090 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.39 293.12 409.32 542.54 582.30 (Kelvin) 705.70 850.67 897.88 1002.56 1125.82 1172.87 1230.59 1309.75 1369.13 1397.78 1416.59 1427.88 1454.55 1462.97 1597.51 1603.67 1806.33 1813.55 1843.58 1909.14 2093.38 2147.31 2178.82 2255.92 2321.42 2326.89 4536.21 4549.77 4551.10 4561.56 4567.35 4571.73 4660.36 4668.43 4671.98 4695.39 Zero-point correction= 0.140573 (Hartree/Particle) Thermal correction to Energy= 0.146991 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= -234.432890 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 1.702 1.507 Vibration 4 0.748 1.519 1.051 Vibration 5 0.770 1.460 0.945 Vibration 6 0.846 1.271 0.682 Vibration 7 0.949 1.050 0.465 Q Log10(Q) Ln(Q) Total Bot 0.872642D-51 -51.059164 -117.568070 Total V=0 0.397919D+14 13.599795 31.314685 Vib (Bot) 0.200143D-63 -63.698660 -146.671585 Vib (Bot) 1 0.149898D+01 0.175796 0.404785 Vib (Bot) 2 0.977338D+00 -0.009955 -0.022923 Vib (Bot) 3 0.674201D+00 -0.171211 -0.394227 Vib (Bot) 4 0.480460D+00 -0.318342 -0.733011 Vib (Bot) 5 0.438864D+00 -0.357670 -0.823566 Vib (Bot) 6 0.337897D+00 -0.471216 -1.085014 Vib (Bot) 7 0.254823D+00 -0.593762 -1.367188 Vib (V=0) 0.912638D+01 0.960299 2.211169 Vib (V=0) 1 0.208017D+01 0.318099 0.732450 Vib (V=0) 2 0.159781D+01 0.203525 0.468635 Vib (V=0) 3 0.133937D+01 0.126902 0.292202 Vib (V=0) 4 0.119343D+01 0.076796 0.176830 Vib (V=0) 5 0.116528D+01 0.066431 0.152964 Vib (V=0) 6 0.110347D+01 0.042760 0.098459 Vib (V=0) 7 0.106119D+01 0.025793 0.059391 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149176D+06 5.173699 11.912882 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010506 0.000000691 -0.000004007 2 6 0.000003372 -0.000007749 0.000007185 3 6 0.000004449 0.000007587 0.000006681 4 6 -0.000011384 -0.000000280 -0.000004055 5 1 -0.000001153 0.000001439 0.000000025 6 1 -0.000001103 -0.000001389 0.000000011 7 6 0.000001223 0.000002109 -0.000006057 8 1 -0.000000911 0.000002735 -0.000000938 9 1 -0.000002400 -0.000001448 0.000001664 10 6 0.000000211 -0.000002179 -0.000005897 11 1 -0.000000451 -0.000002347 -0.000001069 12 1 -0.000002242 0.000001176 0.000001617 13 1 0.000005981 -0.000000958 0.000002687 14 1 0.000006387 0.000000969 0.000002253 15 1 0.000004339 0.000004243 -0.000000233 16 1 0.000004187 -0.000004599 0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011384 RMS 0.000004105 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018412 RMS 0.000004360 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 --- -0.03352 0.00164 0.00712 0.01126 0.01503 Eigenvalues --- 0.01734 0.01972 0.02217 0.02534 0.02566 Eigenvalues --- 0.02961 0.02974 0.03371 0.04375 0.04883 Eigenvalues --- 0.04978 0.05174 0.05480 0.05592 0.05768 Eigenvalues --- 0.06087 0.06486 0.07457 0.09199 0.12113 Eigenvalues --- 0.12625 0.14231 0.16778 0.35300 0.35389 Eigenvalues --- 0.35947 0.35978 0.36007 0.36031 0.36203 Eigenvalues --- 0.36652 0.36687 0.36735 0.37579 0.46105 Eigenvalues --- 0.46310 0.50329 Eigenvectors required to have negative eigenvalues: R4 R8 D42 D40 D3 1 -0.58141 -0.58141 0.18804 -0.18803 0.17703 D24 D6 D25 A8 A14 1 -0.17703 0.15007 -0.15007 0.11820 0.11820 Angle between quadratic step and forces= 46.18 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011548 RMS(Int)= 0.00000001 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 2.61360 0.00000 0.00000 -0.00002 -0.00002 2.61359 R2 2.65917 0.00000 0.00000 0.00003 0.00003 2.65920 R3 2.05808 0.00000 0.00000 0.00000 0.00000 2.05809 R4 4.29400 -0.00001 0.00000 0.00006 0.00006 4.29405 R5 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R6 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R7 2.61360 0.00000 0.00000 -0.00001 -0.00001 2.61359 R8 4.29399 -0.00001 0.00000 0.00006 0.00006 4.29405 R9 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R10 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R11 2.05808 0.00000 0.00000 0.00000 0.00000 2.05809 R12 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R13 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R14 2.61914 0.00000 0.00000 -0.00003 -0.00003 2.61911 R15 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R16 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 A1 2.12991 -0.00001 0.00000 -0.00004 -0.00004 2.12987 A2 2.07113 0.00000 0.00000 0.00002 0.00002 2.07115 A3 2.05791 0.00000 0.00000 0.00002 0.00002 2.05793 A4 1.78483 0.00002 0.00000 0.00017 0.00017 1.78500 A5 2.09480 0.00000 0.00000 0.00005 0.00005 2.09485 A6 2.10594 0.00000 0.00000 -0.00002 -0.00002 2.10592 A7 1.82358 -0.00001 0.00000 -0.00014 -0.00014 1.82344 A8 1.47775 -0.00001 0.00000 -0.00017 -0.00017 1.47758 A9 1.99814 0.00000 0.00000 0.00002 0.00002 1.99816 A10 1.78482 0.00002 0.00000 0.00018 0.00018 1.78500 A11 2.09481 0.00000 0.00000 0.00004 0.00004 2.09485 A12 2.10594 0.00000 0.00000 -0.00002 -0.00002 2.10592 A13 1.82358 -0.00001 0.00000 -0.00013 -0.00013 1.82344 A14 1.47775 -0.00001 0.00000 -0.00018 -0.00018 1.47758 A15 1.99814 0.00000 0.00000 0.00002 0.00002 1.99816 A16 2.12990 -0.00001 0.00000 -0.00004 -0.00004 2.12987 A17 2.05791 0.00000 0.00000 0.00001 0.00001 2.05793 A18 2.07114 0.00000 0.00000 0.00001 0.00001 2.07115 A19 1.58452 0.00000 0.00000 -0.00008 -0.00008 1.58444 A20 1.59356 0.00000 0.00000 -0.00002 -0.00002 1.59354 A21 1.90447 0.00000 0.00000 -0.00002 -0.00002 1.90445 A22 2.00993 0.00000 0.00000 0.00002 0.00002 2.00995 A23 2.09410 0.00000 0.00000 0.00006 0.00006 2.09416 A24 2.09533 0.00000 0.00000 -0.00002 -0.00002 2.09531 A25 1.90447 0.00000 0.00000 -0.00002 -0.00002 1.90445 A26 1.58450 0.00000 0.00000 -0.00006 -0.00006 1.58444 A27 1.59358 0.00000 0.00000 -0.00004 -0.00004 1.59354 A28 2.09410 0.00000 0.00000 0.00005 0.00005 2.09416 A29 2.09533 0.00000 0.00000 -0.00002 -0.00002 2.09531 A30 2.00993 0.00000 0.00000 0.00002 0.00002 2.00995 D1 -1.01057 0.00001 0.00000 0.00009 0.00009 -1.01048 D2 -3.01615 0.00000 0.00000 0.00011 0.00011 -3.01604 D3 0.57855 0.00000 0.00000 -0.00001 -0.00001 0.57854 D4 1.89127 0.00000 0.00000 0.00005 0.00005 1.89132 D5 -0.11431 0.00000 0.00000 0.00007 0.00007 -0.11424 D6 -2.80279 0.00000 0.00000 -0.00005 -0.00005 -2.80285 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.90358 0.00000 0.00000 -0.00005 -0.00005 2.90353 D9 -2.90357 0.00000 0.00000 0.00004 0.00004 -2.90353 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.99717 0.00000 0.00000 0.00000 0.00000 2.99717 D12 -1.27557 0.00000 0.00000 0.00002 0.00002 -1.27555 D13 0.86338 0.00000 0.00000 -0.00002 -0.00002 0.86336 D14 -1.09035 0.00000 0.00000 0.00008 0.00008 -1.09027 D15 0.92009 0.00000 0.00000 0.00010 0.00010 0.92019 D16 3.05904 0.00000 0.00000 0.00005 0.00005 3.05910 D17 0.89831 0.00000 0.00000 0.00006 0.00006 0.89837 D18 2.90876 0.00000 0.00000 0.00007 0.00007 2.90883 D19 -1.23548 0.00000 0.00000 0.00003 0.00003 -1.23545 D20 1.01059 -0.00001 0.00000 -0.00011 -0.00011 1.01048 D21 -1.89126 0.00000 0.00000 -0.00006 -0.00006 -1.89132 D22 3.01616 0.00000 0.00000 -0.00012 -0.00012 3.01604 D23 0.11432 0.00000 0.00000 -0.00008 -0.00008 0.11424 D24 -0.57854 0.00000 0.00000 -0.00001 -0.00001 -0.57854 D25 2.80281 0.00000 0.00000 0.00004 0.00004 2.80285 D26 -0.86344 0.00000 0.00000 0.00008 0.00008 -0.86336 D27 -2.99723 0.00000 0.00000 0.00006 0.00006 -2.99717 D28 1.27551 0.00000 0.00000 0.00004 0.00004 1.27555 D29 -3.05911 0.00000 0.00000 0.00001 0.00001 -3.05910 D30 1.09029 0.00000 0.00000 -0.00001 -0.00001 1.09027 D31 -0.92016 0.00000 0.00000 -0.00003 -0.00003 -0.92019 D32 1.23541 0.00000 0.00000 0.00004 0.00004 1.23545 D33 -0.89838 0.00000 0.00000 0.00001 0.00001 -0.89837 D34 -2.90882 0.00000 0.00000 -0.00001 -0.00001 -2.90883 D35 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D36 1.78930 0.00000 0.00000 -0.00010 -0.00010 1.78920 D37 -1.80121 0.00000 0.00000 0.00004 0.00004 -1.80118 D38 -1.78926 0.00000 0.00000 0.00006 0.00006 -1.78920 D39 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D40 2.69268 0.00000 0.00000 0.00013 0.00013 2.69281 D41 1.80127 0.00000 0.00000 -0.00009 -0.00009 1.80118 D42 -2.69266 0.00000 0.00000 -0.00015 -0.00015 -2.69281 D43 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000362 0.001800 YES RMS Displacement 0.000115 0.001200 YES Predicted change in Energy=-8.782177D-09 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(1,4) 1.4072 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0891 -DE/DX = 0.0 ! ! R4 R(2,7) 2.2723 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0873 -DE/DX = 0.0 ! ! R6 R(2,16) 1.084 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3831 -DE/DX = 0.0 ! ! R8 R(3,10) 2.2723 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0873 -DE/DX = 0.0 ! ! R10 R(3,15) 1.084 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0891 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0863 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0842 -DE/DX = 0.0 ! ! R14 R(7,10) 1.386 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0863 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0842 -DE/DX = 0.0 ! ! A1 A(2,1,4) 122.0348 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.6671 -DE/DX = 0.0 ! ! A3 A(4,1,5) 117.9096 -DE/DX = 0.0 ! ! A4 A(1,2,7) 102.2632 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.0232 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.6617 -DE/DX = 0.0 ! ! A7 A(7,2,14) 104.4834 -DE/DX = 0.0 ! ! A8 A(7,2,16) 84.6687 -DE/DX = 0.0 ! ! A9 A(14,2,16) 114.485 -DE/DX = 0.0 ! ! A10 A(4,3,10) 102.2628 -DE/DX = 0.0 ! ! A11 A(4,3,13) 120.0238 -DE/DX = 0.0 ! ! A12 A(4,3,15) 120.6613 -DE/DX = 0.0 ! ! A13 A(10,3,13) 104.4832 -DE/DX = 0.0 ! ! A14 A(10,3,15) 84.6689 -DE/DX = 0.0 ! ! A15 A(13,3,15) 114.485 -DE/DX = 0.0 ! ! A16 A(1,4,3) 122.0345 -DE/DX = 0.0 ! ! A17 A(1,4,6) 117.9097 -DE/DX = 0.0 ! ! A18 A(3,4,6) 118.6673 -DE/DX = 0.0 ! ! A19 A(2,7,8) 90.7862 -DE/DX = 0.0 ! ! A20 A(2,7,9) 91.3045 -DE/DX = 0.0 ! ! A21 A(2,7,10) 109.1182 -DE/DX = 0.0 ! ! A22 A(8,7,9) 115.1607 -DE/DX = 0.0 ! ! A23 A(8,7,10) 119.9829 -DE/DX = 0.0 ! ! A24 A(9,7,10) 120.0537 -DE/DX = 0.0 ! ! A25 A(3,10,7) 109.1179 -DE/DX = 0.0 ! ! A26 A(3,10,11) 90.785 -DE/DX = 0.0 ! ! A27 A(3,10,12) 91.3053 -DE/DX = 0.0 ! ! A28 A(7,10,11) 119.9833 -DE/DX = 0.0 ! ! A29 A(7,10,12) 120.0536 -DE/DX = 0.0 ! ! A30 A(11,10,12) 115.1607 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.9014 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -172.8128 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 33.1487 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 108.3616 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -6.5497 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -160.5883 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 166.3626 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -166.3624 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0003 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 171.7252 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -73.0848 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 49.4681 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -62.4726 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 52.7173 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) 175.2702 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 51.4695 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) 166.6595 -DE/DX = 0.0 ! ! D19 D(16,2,7,10) -70.7876 -DE/DX = 0.0 ! ! D20 D(10,3,4,1) 57.9023 -DE/DX = 0.0 ! ! D21 D(10,3,4,6) -108.3611 -DE/DX = 0.0 ! ! D22 D(13,3,4,1) 172.8133 -DE/DX = 0.0 ! ! D23 D(13,3,4,6) 6.5499 -DE/DX = 0.0 ! ! D24 D(15,3,4,1) -33.1477 -DE/DX = 0.0 ! ! D25 D(15,3,4,6) 160.5889 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -49.4716 -DE/DX = 0.0 ! ! D27 D(4,3,10,11) -171.7287 -DE/DX = 0.0 ! ! D28 D(4,3,10,12) 73.0814 -DE/DX = 0.0 ! ! D29 D(13,3,10,7) -175.2741 -DE/DX = 0.0 ! ! D30 D(13,3,10,11) 62.4688 -DE/DX = 0.0 ! ! D31 D(13,3,10,12) -52.7211 -DE/DX = 0.0 ! ! D32 D(15,3,10,7) 70.7837 -DE/DX = 0.0 ! ! D33 D(15,3,10,11) -51.4734 -DE/DX = 0.0 ! ! D34 D(15,3,10,12) -166.6633 -DE/DX = 0.0 ! ! D35 D(2,7,10,3) 0.0018 -DE/DX = 0.0 ! ! D36 D(2,7,10,11) 102.5191 -DE/DX = 0.0 ! ! D37 D(2,7,10,12) -103.2019 -DE/DX = 0.0 ! ! D38 D(8,7,10,3) -102.5169 -DE/DX = 0.0 ! ! D39 D(8,7,10,11) 0.0004 -DE/DX = 0.0 ! ! D40 D(8,7,10,12) 154.2794 -DE/DX = 0.0 ! ! D41 D(9,7,10,3) 103.2049 -DE/DX = 0.0 ! ! D42 D(9,7,10,11) -154.2779 -DE/DX = 0.0 ! ! 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A. COULSON, 1951 Job cpu time: 0 days 0 hours 1 minutes 28.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 17:19:01 2014.