Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1568. 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 14-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=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=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=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=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.65939 -0.00272 1.46627 H 1.25948 -0.00452 2.35484 C -0.65986 -0.00232 1.46603 H -1.26032 -0.00373 2.35438 C 1.29091 -0.0005 0.09032 H 2.35625 -0.00053 -0.00938 C -1.29094 0.00019 0.08996 H -2.35626 0.00081 -0.01006 C -0.99224 1.77598 -0.98783 C 0.5673 1.77571 -0.98741 H -1.37421 1.75906 -2.00259 H 0.94483 2.6688 -0.50566 H -1.36973 2.66925 -0.50638 H 0.94982 1.7588 -2.00197 H 0.67189 0.00111 -0.78245 H -0.67167 0.00136 -0.78263 Add virtual bond connecting atoms H15 and C10 Dist= 3.38D+00. Add virtual bond connecting atoms H16 and C9 Dist= 3.43D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0722 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3192 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.514 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0722 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.5139 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.07 calculate D2E/DX2 analytically ! ! R7 R(5,15) 1.07 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.07 calculate D2E/DX2 analytically ! ! R9 R(7,16) 1.07 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.5595 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0844 calculate D2E/DX2 analytically ! ! R12 R(9,13) 1.0827 calculate D2E/DX2 analytically ! ! R13 R(9,16) 1.815 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.0827 calculate D2E/DX2 analytically ! ! R15 R(10,14) 1.0844 calculate D2E/DX2 analytically ! ! R16 R(10,15) 1.7894 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 124.0427 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.3139 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 114.6434 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 124.046 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 114.6467 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 121.3072 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 120.0 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 120.0 calculate D2E/DX2 analytically ! ! A9 A(6,5,15) 120.0 calculate D2E/DX2 analytically ! ! A10 A(3,7,8) 120.0 calculate D2E/DX2 analytically ! ! A11 A(3,7,16) 120.0 calculate D2E/DX2 analytically ! ! A12 A(8,7,16) 120.0 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 110.6395 calculate D2E/DX2 analytically ! ! A14 A(10,9,13) 110.4065 calculate D2E/DX2 analytically ! ! A15 A(10,9,16) 79.815 calculate D2E/DX2 analytically ! ! A16 A(11,9,13) 107.829 calculate D2E/DX2 analytically ! ! A17 A(11,9,16) 98.7873 calculate D2E/DX2 analytically ! ! A18 A(13,9,16) 144.8857 calculate D2E/DX2 analytically ! ! A19 A(9,10,12) 110.4061 calculate D2E/DX2 analytically ! ! A20 A(9,10,14) 110.6406 calculate D2E/DX2 analytically ! ! A21 A(9,10,15) 93.3625 calculate D2E/DX2 analytically ! ! A22 A(12,10,14) 107.8273 calculate D2E/DX2 analytically ! ! A23 A(12,10,15) 138.304 calculate D2E/DX2 analytically ! ! A24 A(14,10,15) 94.0763 calculate D2E/DX2 analytically ! ! A25 A(5,15,10) 97.3964 calculate D2E/DX2 analytically ! ! A26 A(7,16,9) 89.4868 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0019 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) -179.9928 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 179.9984 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) 0.0037 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -0.0101 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,15) 179.9899 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,6) 179.9933 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,15) -0.0067 calculate D2E/DX2 analytically ! ! D9 D(1,3,7,8) -179.9925 calculate D2E/DX2 analytically ! ! D10 D(1,3,7,16) 0.0075 calculate D2E/DX2 analytically ! ! D11 D(4,3,7,8) 0.0127 calculate D2E/DX2 analytically ! ! D12 D(4,3,7,16) -179.9873 calculate D2E/DX2 analytically ! ! D13 D(1,5,15,10) 91.1214 calculate D2E/DX2 analytically ! ! D14 D(6,5,15,10) -88.8786 calculate D2E/DX2 analytically ! ! D15 D(3,7,16,9) -102.166 calculate D2E/DX2 analytically ! ! D16 D(8,7,16,9) 77.834 calculate D2E/DX2 analytically ! ! D17 D(11,9,10,12) 119.2951 calculate D2E/DX2 analytically ! ! D18 D(11,9,10,14) 0.008 calculate D2E/DX2 analytically ! ! D19 D(11,9,10,15) -95.6289 calculate D2E/DX2 analytically ! ! D20 D(13,9,10,12) 0.0063 calculate D2E/DX2 analytically ! ! D21 D(13,9,10,14) -119.2808 calculate D2E/DX2 analytically ! ! D22 D(13,9,10,15) 145.0823 calculate D2E/DX2 analytically ! ! D23 D(16,9,10,12) -145.0701 calculate D2E/DX2 analytically ! ! D24 D(16,9,10,14) 95.6428 calculate D2E/DX2 analytically ! ! D25 D(16,9,10,15) 0.0059 calculate D2E/DX2 analytically ! ! D26 D(10,9,16,7) 125.8891 calculate D2E/DX2 analytically ! ! D27 D(11,9,16,7) -124.5619 calculate D2E/DX2 analytically ! ! D28 D(13,9,16,7) 14.7649 calculate D2E/DX2 analytically ! ! D29 D(9,10,15,5) -125.238 calculate D2E/DX2 analytically ! ! D30 D(12,10,15,5) 0.9925 calculate D2E/DX2 analytically ! ! D31 D(14,10,15,5) 123.7726 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 83 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659390 -0.002721 1.466267 2 1 0 1.259478 -0.004516 2.354844 3 6 0 -0.659858 -0.002323 1.466034 4 1 0 -1.260322 -0.003727 2.354377 5 6 0 1.290907 -0.000496 0.090316 6 1 0 2.356252 -0.000533 -0.009384 7 6 0 -1.290940 0.000194 0.089956 8 1 0 -2.356255 0.000806 -0.010059 9 6 0 -0.992239 1.775976 -0.987830 10 6 0 0.567297 1.775706 -0.987411 11 1 0 -1.374205 1.759063 -2.002585 12 1 0 0.944829 2.668805 -0.505657 13 1 0 -1.369727 2.669252 -0.506381 14 1 0 0.949825 1.758803 -2.001967 15 1 0 0.671892 0.001114 -0.782448 16 1 0 -0.671666 0.001361 -0.782626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072230 0.000000 3 C 1.319248 2.115145 0.000000 4 H 2.115191 2.519800 1.072246 0.000000 5 C 1.513955 2.264750 2.387067 3.410975 0.000000 6 H 2.248753 2.606243 3.357645 4.320531 1.070000 7 C 2.387054 3.410919 1.513890 2.264631 2.581847 8 H 3.357628 4.320454 2.248694 2.606079 3.648543 9 C 3.451700 4.406115 3.048651 3.795992 3.087233 10 C 3.031801 3.849542 3.269050 4.204060 2.200000 11 H 4.390026 5.388292 3.955261 4.701438 3.818259 12 H 3.332718 3.927864 3.687480 4.492762 2.756832 13 H 3.892055 4.716817 3.395828 3.916723 3.816094 14 H 3.900765 4.710306 4.209474 5.193168 2.754835 15 H 2.248753 3.191848 2.613282 3.684175 1.070000 16 H 2.613283 3.684165 2.248694 3.191759 2.147958 6 7 8 9 10 6 H 0.000000 7 C 3.648545 0.000000 8 H 4.712507 1.070000 0.000000 9 C 3.914809 2.098630 2.442909 0.000000 10 C 2.704057 2.786791 3.557055 1.559536 0.000000 11 H 4.580976 2.734827 2.833029 1.084395 2.190955 12 H 3.060027 3.531982 4.273288 2.186748 1.082702 13 H 4.610605 2.736000 2.887936 1.082697 2.186750 14 H 3.007272 3.534102 4.241275 2.190977 1.084406 15 H 1.853294 2.147976 3.125102 2.441649 1.789449 16 H 3.125091 1.070000 1.853294 1.814975 2.173768 11 12 13 14 15 11 H 0.000000 12 H 2.906259 0.000000 13 H 1.751311 2.314556 0.000000 14 H 2.324030 1.751306 2.906203 0.000000 15 H 2.960681 2.695864 3.370962 2.157300 0.000000 16 H 2.251972 3.131298 2.771505 2.684144 1.343558 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 1.587668 0.448507 0.309079 2 1 0 2.392600 0.898527 0.856111 3 6 0 1.350537 -0.848875 0.277726 4 1 0 1.939640 -1.579504 0.796235 5 6 0 0.621611 1.286572 -0.501133 6 1 0 0.734673 2.350022 -0.535629 7 6 0 0.157662 -1.252506 -0.562507 8 1 0 -0.112211 -2.284411 -0.647599 9 6 0 -1.689653 -0.630662 0.215300 10 6 0 -1.409339 0.903021 0.252611 11 1 0 -2.543178 -0.847951 -0.417309 12 1 0 -1.495485 1.278016 1.264639 13 1 0 -1.911616 -0.998151 1.209240 14 1 0 -2.125541 1.437567 -0.361598 15 1 0 -0.174218 0.815430 -1.039260 16 1 0 -0.415577 -0.505883 -1.071282 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9182705 3.1534667 2.2244482 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7907692647 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.464778249 A.U. after 15 cycles NFock= 15 Conv=0.33D-08 -V/T= 2.0040 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=4699993. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.35D-02 7.44D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.67D-03 2.54D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.02D-05 1.42D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-07 6.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-09 4.51D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.84D-12 3.62D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-14 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 299 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18985 -11.18926 -11.18713 -11.18519 -11.17959 Alpha occ. eigenvalues -- -11.17511 -1.10110 -1.00538 -0.93508 -0.87941 Alpha occ. eigenvalues -- -0.80139 -0.71434 -0.69176 -0.64084 -0.59204 Alpha occ. eigenvalues -- -0.54746 -0.53864 -0.50912 -0.50469 -0.47163 Alpha occ. eigenvalues -- -0.45273 -0.30718 -0.29174 Alpha virt. eigenvalues -- 0.12996 0.14725 0.25273 0.28341 0.29859 Alpha virt. eigenvalues -- 0.31087 0.34148 0.34567 0.35900 0.38076 Alpha virt. eigenvalues -- 0.38978 0.40501 0.42491 0.43934 0.49299 Alpha virt. eigenvalues -- 0.59717 0.68306 0.87651 0.88409 0.95389 Alpha virt. eigenvalues -- 0.96832 0.99636 1.00700 1.03334 1.04099 Alpha virt. eigenvalues -- 1.04737 1.09653 1.10089 1.17938 1.20615 Alpha virt. eigenvalues -- 1.22151 1.24881 1.29422 1.31518 1.34082 Alpha virt. eigenvalues -- 1.34357 1.36970 1.37992 1.40730 1.42738 Alpha virt. eigenvalues -- 1.43666 1.44948 1.59137 1.62831 1.71263 Alpha virt. eigenvalues -- 1.73676 1.85375 2.02020 2.06589 2.28857 Alpha virt. eigenvalues -- 2.53052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.260613 0.398614 0.425242 -0.036165 0.401779 -0.037795 2 H 0.398614 0.418049 -0.035677 -0.000859 -0.021021 -0.000201 3 C 0.425242 -0.035677 5.274864 0.399801 -0.108537 0.002732 4 H -0.036165 -0.000859 0.399801 0.419246 0.002280 -0.000033 5 C 0.401779 -0.021021 -0.108537 0.002280 5.306907 0.389079 6 H -0.037795 -0.000201 0.002732 -0.000033 0.389079 0.446147 7 C -0.106680 0.002290 0.400588 -0.020976 -0.067479 0.000904 8 H 0.002644 -0.000033 -0.036706 -0.000194 0.000971 -0.000008 9 C -0.002077 -0.000018 -0.015349 -0.000191 -0.021383 0.000218 10 C -0.015709 -0.000105 -0.007243 -0.000052 0.154128 -0.004400 11 H -0.000023 0.000000 0.000405 0.000000 0.000757 -0.000005 12 H -0.001090 0.000026 0.000283 0.000002 -0.004562 -0.000234 13 H 0.000166 0.000000 -0.001017 0.000035 0.000508 -0.000001 14 H 0.000451 0.000000 0.000035 0.000000 -0.010656 0.000168 15 H -0.047765 0.000790 0.003335 0.000023 0.401264 -0.018826 16 H 0.003131 0.000013 -0.047751 0.000849 -0.014842 0.000585 7 8 9 10 11 12 1 C -0.106680 0.002644 -0.002077 -0.015709 -0.000023 -0.001090 2 H 0.002290 -0.000033 -0.000018 -0.000105 0.000000 0.000026 3 C 0.400588 -0.036706 -0.015349 -0.007243 0.000405 0.000283 4 H -0.020976 -0.000194 -0.000191 -0.000052 0.000000 0.000002 5 C -0.067479 0.000971 -0.021383 0.154128 0.000757 -0.004562 6 H 0.000904 -0.000008 0.000218 -0.004400 -0.000005 -0.000234 7 C 5.303950 0.388978 0.159759 -0.046123 -0.008683 0.001486 8 H 0.388978 0.441947 -0.012393 0.000871 -0.000076 -0.000017 9 C 0.159759 -0.012393 5.529382 0.305883 0.370257 -0.041926 10 C -0.046123 0.000871 0.305883 5.573637 -0.047657 0.382823 11 H -0.008683 -0.000076 0.370257 -0.047657 0.510077 0.002891 12 H 0.001486 -0.000017 -0.041926 0.382823 0.002891 0.469920 13 H -0.004645 -0.000482 0.383181 -0.041482 -0.034601 -0.004129 14 H 0.001836 -0.000023 -0.050196 0.363477 -0.002824 -0.031926 15 H -0.014774 0.000620 -0.013872 -0.063683 0.000810 0.002268 16 H 0.408017 -0.018596 -0.076035 -0.027963 -0.003308 0.000124 13 14 15 16 1 C 0.000166 0.000451 -0.047765 0.003131 2 H 0.000000 0.000000 0.000790 0.000013 3 C -0.001017 0.000035 0.003335 -0.047751 4 H 0.000035 0.000000 0.000023 0.000849 5 C 0.000508 -0.010656 0.401264 -0.014842 6 H -0.000001 0.000168 -0.018826 0.000585 7 C -0.004645 0.001836 -0.014774 0.408017 8 H -0.000482 -0.000023 0.000620 -0.018596 9 C 0.383181 -0.050196 -0.013872 -0.076035 10 C -0.041482 0.363477 -0.063683 -0.027963 11 H -0.034601 -0.002824 0.000810 -0.003308 12 H -0.004129 -0.031926 0.002268 0.000124 13 H 0.475506 0.002936 -0.000080 0.002852 14 H 0.002936 0.521919 -0.003908 0.000996 15 H -0.000080 -0.003908 0.471919 0.001303 16 H 0.002852 0.000996 0.001303 0.495110 Mulliken charges: 1 1 C -0.245336 2 H 0.238131 3 C -0.255006 4 H 0.236233 5 C -0.409193 6 H 0.221671 7 C -0.398446 8 H 0.232498 9 C -0.515242 10 C -0.526404 11 H 0.211981 12 H 0.224059 13 H 0.221253 14 H 0.207713 15 H 0.280576 16 H 0.275513 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007206 3 C -0.018773 5 C 0.093054 7 C 0.109565 9 C -0.082008 10 C -0.094632 APT charges: 1 1 C -0.604762 2 H 0.638876 3 C -0.607470 4 H 0.625940 5 C -0.805043 6 H 0.587859 7 C -0.800442 8 H 0.555506 9 C -1.108966 10 C -1.138906 11 H 0.560247 12 H 0.500146 13 H 0.509839 14 H 0.525679 15 H 0.271024 16 H 0.290474 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.034115 3 C 0.018469 5 C 0.053840 7 C 0.045538 9 C -0.038880 10 C -0.113081 Electronic spatial extent (au): = 621.7887 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5834 Y= 0.0880 Z= 0.4168 Tot= 0.7224 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.1363 YY= -37.7228 ZZ= -40.9691 XY= 0.2715 XZ= 3.1653 YZ= -0.5728 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4731 YY= 0.8866 ZZ= -2.3597 XY= 0.2715 XZ= 3.1653 YZ= -0.5728 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9915 YYY= -0.6624 ZZZ= 4.2411 XYY= 3.0155 XXY= 0.6403 XXZ= 5.8269 XZZ= -3.5572 YZZ= 0.3684 YYZ= 0.7179 XYZ= -0.3966 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -450.0280 YYYY= -278.3451 ZZZZ= -104.3475 XXXY= 4.2556 XXXZ= 20.8619 YYYX= 1.3680 YYYZ= -2.6338 ZZZX= 2.2749 ZZZY= -0.3546 XXYY= -119.7603 XXZZ= -90.2713 YYZZ= -68.0093 XXYZ= -1.5718 YYXZ= 4.5120 ZZXY= -0.6304 N-N= 2.237907692647D+02 E-N=-9.848754071355D+02 KE= 2.305456836756D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 87.329 1.618 67.472 0.945 -1.355 38.874 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 0.049186622 -0.003517918 -0.063902762 2 1 0.002154235 0.000045629 -0.003480014 3 6 -0.050967987 0.000539931 -0.059467835 4 1 -0.002176214 0.000944343 -0.003752175 5 6 -0.006456672 0.065287442 0.031337814 6 1 -0.000232715 -0.000354276 -0.002957223 7 6 -0.017072939 0.072753635 0.020634231 8 1 -0.000579767 -0.015235554 -0.000672083 9 6 0.058243779 0.016080011 0.027470233 10 6 -0.030753051 0.037174307 0.008222781 11 1 -0.006732490 -0.022283385 0.006402923 12 1 0.004381544 -0.010595314 0.008202519 13 1 -0.003208233 -0.011299851 0.010854066 14 1 0.007298793 -0.016149179 0.005044368 15 1 0.028064669 -0.052645249 0.005502105 16 1 -0.031149575 -0.060744574 0.010561053 ------------------------------------------------------------------- Cartesian Forces: Max 0.072753635 RMS 0.029141693 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.064686787 RMS 0.024638277 Search for a saddle point. Step number 1 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.19091 -0.03920 0.00530 0.00573 0.01058 Eigenvalues --- 0.01777 0.02076 0.02393 0.02858 0.03109 Eigenvalues --- 0.03148 0.03961 0.04296 0.04658 0.05647 Eigenvalues --- 0.06981 0.07718 0.09161 0.09641 0.11100 Eigenvalues --- 0.12340 0.12770 0.13386 0.14609 0.14883 Eigenvalues --- 0.18824 0.20776 0.22554 0.24525 0.26737 Eigenvalues --- 0.36879 0.37209 0.37726 0.37984 0.39043 Eigenvalues --- 0.39937 0.40207 0.40894 0.40996 0.41534 Eigenvalues --- 0.48319 0.81013 Eigenvectors required to have negative eigenvalues: A25 A26 R10 D16 R3 1 -0.52667 -0.49298 0.25178 0.25117 0.18962 R5 D14 D8 D10 R13 1 0.17874 -0.17392 -0.17331 0.17177 -0.16726 RFO step: Lambda0=2.854974621D-02 Lambda=-1.18247239D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.335 Iteration 1 RMS(Cart)= 0.05535814 RMS(Int)= 0.00231472 Iteration 2 RMS(Cart)= 0.00309902 RMS(Int)= 0.00082498 Iteration 3 RMS(Cart)= 0.00000583 RMS(Int)= 0.00082497 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00082497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02622 -0.00168 0.00000 0.00002 0.00002 2.02624 R2 2.49302 0.06005 0.00000 0.04224 0.04281 2.53582 R3 2.86096 -0.05335 0.00000 -0.09958 -0.09915 2.76181 R4 2.02625 -0.00189 0.00000 -0.00043 -0.00043 2.02583 R5 2.86084 -0.05885 0.00000 -0.11376 -0.11369 2.74715 R6 2.02201 0.00004 0.00000 0.00038 0.00038 2.02238 R7 2.02201 -0.03699 0.00000 -0.00742 -0.00752 2.01449 R8 2.02201 0.00063 0.00000 -0.00231 -0.00231 2.01969 R9 2.02201 -0.03294 0.00000 -0.01179 -0.01227 2.00974 R10 2.94710 -0.00641 0.00000 -0.10369 -0.10428 2.84282 R11 2.04921 -0.00327 0.00000 -0.00332 -0.00332 2.04589 R12 2.04600 -0.00338 0.00000 -0.00469 -0.00469 2.04132 R13 3.42981 -0.01349 0.00000 0.03180 0.03250 3.46230 R14 2.04601 -0.00356 0.00000 -0.00392 -0.00392 2.04209 R15 2.04923 -0.00189 0.00000 -0.00367 -0.00367 2.04556 R16 3.38157 -0.00768 0.00000 0.09962 0.09894 3.48051 A1 2.16495 -0.01206 0.00000 -0.01745 -0.01788 2.14708 A2 2.11733 -0.01962 0.00000 -0.01451 -0.01493 2.10240 A3 2.00091 0.03168 0.00000 0.03196 0.03278 2.03369 A4 2.16501 -0.00804 0.00000 -0.01624 -0.01657 2.14844 A5 2.00096 0.02400 0.00000 0.01195 0.01237 2.01333 A6 2.11721 -0.01595 0.00000 0.00429 0.00391 2.12112 A7 2.09440 0.01738 0.00000 0.01007 0.00933 2.10373 A8 2.09440 -0.02877 0.00000 0.01100 0.01037 2.10476 A9 2.09440 0.01139 0.00000 -0.02107 -0.02179 2.07261 A10 2.09440 0.02006 0.00000 0.01937 0.01853 2.11292 A11 2.09440 -0.03892 0.00000 -0.04369 -0.04542 2.04898 A12 2.09440 0.01886 0.00000 0.02432 0.02335 2.11775 A13 1.93102 0.00773 0.00000 0.03125 0.03143 1.96246 A14 1.92696 -0.01945 0.00000 0.01766 0.01858 1.94554 A15 1.39304 0.04300 0.00000 0.03578 0.03677 1.42980 A16 1.88197 0.01273 0.00000 0.02446 0.02166 1.90363 A17 1.72416 -0.01825 0.00000 -0.00113 -0.00321 1.72095 A18 2.52873 -0.01437 0.00000 -0.07970 -0.08081 2.44792 A19 1.92695 -0.00452 0.00000 0.01462 0.01486 1.94181 A20 1.93104 0.01513 0.00000 0.02625 0.02667 1.95771 A21 1.62948 0.01126 0.00000 0.02361 0.02260 1.65208 A22 1.88194 0.00462 0.00000 0.01450 0.01301 1.89495 A23 2.41386 -0.01007 0.00000 -0.01959 -0.01991 2.39395 A24 1.64194 -0.01041 0.00000 -0.05411 -0.05408 1.58786 A25 1.69989 -0.06469 0.00000 -0.09795 -0.09841 1.60148 A26 1.56184 -0.05844 0.00000 0.11549 0.11489 1.67672 D1 0.00003 0.00228 0.00000 -0.00024 -0.00077 -0.00073 D2 -3.14147 -0.01808 0.00000 -0.02625 -0.02651 3.11521 D3 3.14156 0.02350 0.00000 0.00679 0.00584 -3.13578 D4 0.00006 0.00315 0.00000 -0.01923 -0.01991 -0.01984 D5 -0.00018 -0.00549 0.00000 0.02031 0.02022 0.02004 D6 3.14142 -0.01073 0.00000 -0.04934 -0.05005 3.09136 D7 3.14148 -0.02608 0.00000 0.01349 0.01380 -3.12791 D8 -0.00012 -0.03131 0.00000 -0.05615 -0.05648 -0.05660 D9 -3.14146 0.02684 0.00000 0.06770 0.06712 -3.07434 D10 0.00013 0.03759 0.00000 -0.02121 -0.02199 -0.02186 D11 0.00022 0.00710 0.00000 0.04247 0.04182 0.04204 D12 -3.14137 0.01785 0.00000 -0.04644 -0.04729 3.09453 D13 1.59037 -0.02696 0.00000 0.03754 0.03719 1.62756 D14 -1.55122 -0.03220 0.00000 -0.03211 -0.03185 -1.58307 D15 -1.78313 0.04988 0.00000 0.05971 0.05902 -1.72412 D16 1.35846 0.06063 0.00000 -0.02920 -0.03035 1.32811 D17 2.08209 0.01103 0.00000 0.05497 0.05528 2.13737 D18 0.00014 -0.00148 0.00000 0.01081 0.01072 0.01086 D19 -1.66904 0.00391 0.00000 0.05727 0.05740 -1.61164 D20 0.00011 0.00272 0.00000 -0.00672 -0.00670 -0.00659 D21 -2.08184 -0.00979 0.00000 -0.05088 -0.05126 -2.13310 D22 2.53216 -0.00440 0.00000 -0.00442 -0.00458 2.52759 D23 -2.53195 0.00575 0.00000 0.06218 0.06197 -2.46998 D24 1.66928 -0.00675 0.00000 0.01802 0.01741 1.68670 D25 0.00010 -0.00136 0.00000 0.06448 0.06410 0.06420 D26 2.19718 0.00375 0.00000 0.00018 -0.00188 2.19530 D27 -2.17402 0.01842 0.00000 0.03583 0.03428 -2.13973 D28 0.25770 -0.01919 0.00000 -0.05478 -0.05295 0.20474 D29 -2.18581 0.01164 0.00000 -0.00413 -0.00328 -2.18910 D30 0.01732 0.01086 0.00000 0.03780 0.03678 0.05411 D31 2.16024 -0.00377 0.00000 -0.02801 -0.02677 2.13347 Item Value Threshold Converged? Maximum Force 0.064687 0.000450 NO RMS Force 0.024638 0.000300 NO Maximum Displacement 0.130546 0.001800 NO RMS Displacement 0.055684 0.001200 NO Predicted change in Energy=-2.988545D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654708 0.022567 1.401356 2 1 0 1.259618 0.062708 2.285762 3 6 0 -0.685653 -0.032712 1.434122 4 1 0 -1.249047 -0.041431 2.346119 5 6 0 1.275223 0.034622 0.078193 6 1 0 2.340224 0.065149 -0.022651 7 6 0 -1.340037 -0.047212 0.136087 8 1 0 -2.405605 -0.028564 0.055480 9 6 0 -0.940145 1.803397 -1.010768 10 6 0 0.563463 1.779251 -0.970036 11 1 0 -1.326936 1.760625 -2.021047 12 1 0 0.955624 2.648241 -0.461292 13 1 0 -1.334994 2.680122 -0.518509 14 1 0 0.998212 1.734074 -1.960328 15 1 0 0.679120 -0.051170 -0.801409 16 1 0 -0.719120 0.007096 -0.725635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072242 0.000000 3 C 1.341900 2.125671 0.000000 4 H 2.126254 2.511551 1.072021 0.000000 5 C 1.461487 2.207803 2.384976 3.394291 0.000000 6 H 2.206937 2.548820 3.359716 4.301778 1.070200 7 C 2.363214 3.375114 1.453728 2.211912 2.617180 8 H 3.343578 4.291428 2.204293 2.566091 3.681441 9 C 3.396064 4.328518 3.068151 3.842851 3.036817 10 C 2.952586 3.745847 3.259367 4.194873 2.156181 11 H 4.319791 5.302998 3.945313 4.724998 3.762596 12 H 3.233291 3.784666 3.670680 4.469504 2.687786 13 H 3.835021 4.631069 3.404979 3.952256 3.764034 14 H 3.787897 4.570676 4.180816 5.171854 2.668415 15 H 2.204134 3.143338 2.619264 3.691187 1.066020 16 H 2.532140 3.603750 2.160383 3.117508 2.150419 6 7 8 9 10 6 H 0.000000 7 C 3.685395 0.000000 8 H 4.747397 1.068776 0.000000 9 C 3.841706 2.213581 2.576924 0.000000 10 C 2.644345 2.860556 3.624257 1.504354 0.000000 11 H 4.507359 2.814546 2.945621 1.082636 2.163002 12 H 2.963425 3.590597 4.327840 2.147004 1.080627 13 H 4.537750 2.804794 2.968611 1.080218 2.149321 14 H 2.888061 3.610448 4.330859 2.159560 1.082463 15 H 1.838276 2.226187 3.201609 2.470885 1.841806 16 H 3.139608 1.063509 1.858937 1.832171 2.201200 11 12 13 14 15 11 H 0.000000 12 H 2.903580 0.000000 13 H 1.761579 2.291554 0.000000 14 H 2.326092 1.756310 2.901326 0.000000 15 H 2.965531 2.734767 3.405384 2.152209 0.000000 16 H 2.263271 3.138518 2.750867 2.730594 1.401503 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 1.491979 0.561611 0.304813 2 1 0 2.230132 1.081350 0.883349 3 6 0 1.394335 -0.776427 0.276239 4 1 0 2.047033 -1.422923 0.828739 5 6 0 0.522305 1.304010 -0.498007 6 1 0 0.549567 2.373325 -0.531921 7 6 0 0.311139 -1.304346 -0.536971 8 1 0 0.111784 -2.353638 -0.576038 9 6 0 -1.671411 -0.670635 0.216585 10 6 0 -1.448544 0.817070 0.228464 11 1 0 -2.480852 -0.962019 -0.440684 12 1 0 -1.536320 1.218417 1.227950 13 1 0 -1.869058 -1.048772 1.208965 14 1 0 -2.144589 1.339498 -0.415210 15 1 0 -0.183126 0.789406 -1.109521 16 1 0 -0.323385 -0.602335 -1.022370 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8851744 3.2217693 2.2407277 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1188098208 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.26D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999449 0.010207 0.005643 -0.031060 Ang= 3.80 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723815. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.494347660 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0031 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 0.040440500 -0.005966536 -0.050543134 2 1 0.001220154 0.000345029 -0.002098360 3 6 -0.041813537 -0.000399074 -0.046166785 4 1 -0.001237324 0.000783737 -0.002153519 5 6 -0.007069884 0.055628936 0.025316889 6 1 0.000048349 -0.001008426 -0.001822537 7 6 -0.007446807 0.053797660 0.029325647 8 1 -0.000637481 -0.010907636 -0.003239270 9 6 0.055553662 0.025840179 0.013575949 10 6 -0.032439352 0.043116848 -0.000175973 11 1 -0.007104251 -0.021407314 0.006344084 12 1 0.005263835 -0.011143445 0.009251385 13 1 -0.005723414 -0.012203877 0.011687644 14 1 0.006314159 -0.016160634 0.005195383 15 1 0.022841699 -0.048583802 0.004776236 16 1 -0.028210308 -0.051731646 0.000726363 ------------------------------------------------------------------- Cartesian Forces: Max 0.055628936 RMS 0.025210601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049306723 RMS 0.018700183 Search for a saddle point. Step number 2 out of a maximum of 83 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 --- -0.20039 -0.02982 0.00549 0.00571 0.00935 Eigenvalues --- 0.01795 0.02092 0.02398 0.02878 0.03112 Eigenvalues --- 0.03152 0.03954 0.04280 0.04660 0.05700 Eigenvalues --- 0.06991 0.07711 0.09182 0.09641 0.11143 Eigenvalues --- 0.12324 0.12802 0.13383 0.14598 0.14853 Eigenvalues --- 0.18954 0.20774 0.23235 0.24642 0.26738 Eigenvalues --- 0.36879 0.37209 0.37727 0.37984 0.39201 Eigenvalues --- 0.39934 0.40271 0.40892 0.41006 0.41668 Eigenvalues --- 0.48215 0.80836 Eigenvectors required to have negative eigenvalues: A26 A25 R10 D16 R3 1 0.51345 0.48365 -0.26482 -0.26153 -0.19690 R13 R5 D10 R16 D14 1 0.18027 -0.17902 -0.17796 0.17022 0.15549 RFO step: Lambda0=9.867642921D-03 Lambda=-9.24206299D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.356 Iteration 1 RMS(Cart)= 0.06244478 RMS(Int)= 0.00286720 Iteration 2 RMS(Cart)= 0.00398830 RMS(Int)= 0.00086639 Iteration 3 RMS(Cart)= 0.00000972 RMS(Int)= 0.00086634 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00086634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02624 -0.00103 0.00000 0.00028 0.00028 2.02652 R2 2.53582 0.04729 0.00000 0.03582 0.03616 2.57198 R3 2.76181 -0.04128 0.00000 -0.06675 -0.06587 2.69594 R4 2.02583 -0.00119 0.00000 0.00000 0.00000 2.02583 R5 2.74715 -0.04523 0.00000 -0.07978 -0.08036 2.66679 R6 2.02238 0.00019 0.00000 0.00114 0.00114 2.02352 R7 2.01449 -0.02373 0.00000 -0.00272 -0.00218 2.01231 R8 2.01969 0.00069 0.00000 -0.00111 -0.00111 2.01858 R9 2.00974 -0.02163 0.00000 -0.00622 -0.00706 2.00268 R10 2.84282 -0.01081 0.00000 -0.08227 -0.08253 2.76028 R11 2.04589 -0.00254 0.00000 -0.00314 -0.00314 2.04275 R12 2.04132 -0.00249 0.00000 -0.00392 -0.00392 2.03739 R13 3.46230 -0.00338 0.00000 0.03247 0.03246 3.49476 R14 2.04209 -0.00270 0.00000 -0.00315 -0.00315 2.03894 R15 2.04556 -0.00154 0.00000 -0.00334 -0.00334 2.04222 R16 3.48051 0.00221 0.00000 0.13112 0.13102 3.61153 A1 2.14708 -0.01044 0.00000 -0.01531 -0.01584 2.13124 A2 2.10240 -0.01479 0.00000 -0.01227 -0.01279 2.08962 A3 2.03369 0.02514 0.00000 0.02751 0.02849 2.06218 A4 2.14844 -0.00758 0.00000 -0.01490 -0.01482 2.13362 A5 2.01333 0.01859 0.00000 0.00731 0.00682 2.02015 A6 2.12112 -0.01137 0.00000 0.00688 0.00687 2.12799 A7 2.10373 0.01220 0.00000 0.00322 0.00114 2.10486 A8 2.10476 -0.01926 0.00000 0.01836 0.01786 2.12262 A9 2.07261 0.00662 0.00000 -0.02772 -0.02959 2.04302 A10 2.11292 0.01576 0.00000 0.01482 0.01458 2.12750 A11 2.04898 -0.02901 0.00000 -0.03929 -0.04189 2.00708 A12 2.11775 0.01373 0.00000 0.01799 0.01763 2.13538 A13 1.96246 0.00912 0.00000 0.03420 0.03425 1.99671 A14 1.94554 -0.01174 0.00000 0.02132 0.02154 1.96708 A15 1.42980 0.03416 0.00000 0.03122 0.03184 1.46164 A16 1.90363 0.00982 0.00000 0.02108 0.01808 1.92171 A17 1.72095 -0.01681 0.00000 -0.00705 -0.00891 1.71204 A18 2.44792 -0.01593 0.00000 -0.08110 -0.08178 2.36614 A19 1.94181 -0.00126 0.00000 0.01392 0.01382 1.95563 A20 1.95771 0.01355 0.00000 0.02569 0.02556 1.98327 A21 1.65208 0.00889 0.00000 0.02065 0.02082 1.67290 A22 1.89495 0.00369 0.00000 0.01210 0.01090 1.90585 A23 2.39395 -0.01066 0.00000 -0.01505 -0.01575 2.37819 A24 1.58786 -0.01023 0.00000 -0.05721 -0.05733 1.53053 A25 1.60148 -0.04931 0.00000 -0.15263 -0.15177 1.44971 A26 1.67672 -0.03862 0.00000 0.09812 0.09650 1.77322 D1 -0.00073 0.00130 0.00000 -0.00723 -0.00758 -0.00831 D2 3.11521 -0.01480 0.00000 -0.03830 -0.03840 3.07681 D3 -3.13578 0.01734 0.00000 0.00542 0.00456 -3.13122 D4 -0.01984 0.00125 0.00000 -0.02564 -0.02626 -0.04610 D5 0.02004 -0.00313 0.00000 0.02732 0.02755 0.04760 D6 3.09136 -0.01026 0.00000 -0.07700 -0.07770 3.01366 D7 -3.12791 -0.01872 0.00000 0.01499 0.01570 -3.11222 D8 -0.05660 -0.02585 0.00000 -0.08933 -0.08956 -0.14615 D9 -3.07434 0.02131 0.00000 0.06644 0.06626 -3.00808 D10 -0.02186 0.02797 0.00000 -0.01416 -0.01484 -0.03670 D11 0.04204 0.00554 0.00000 0.03555 0.03520 0.07724 D12 3.09453 0.01220 0.00000 -0.04505 -0.04590 3.04862 D13 1.62756 -0.01771 0.00000 0.05012 0.05064 1.67820 D14 -1.58307 -0.02447 0.00000 -0.05118 -0.04991 -1.63299 D15 -1.72412 0.03780 0.00000 0.06735 0.06753 -1.65659 D16 1.32811 0.04459 0.00000 -0.01367 -0.01416 1.31394 D17 2.13737 0.01266 0.00000 0.05884 0.05907 2.19644 D18 0.01086 -0.00084 0.00000 0.01490 0.01499 0.02585 D19 -1.61164 0.00520 0.00000 0.06580 0.06603 -1.54561 D20 -0.00659 0.00186 0.00000 -0.00975 -0.01003 -0.01662 D21 -2.13310 -0.01163 0.00000 -0.05369 -0.05411 -2.18721 D22 2.52759 -0.00559 0.00000 -0.00279 -0.00307 2.52451 D23 -2.46998 0.00716 0.00000 0.06028 0.06002 -2.40996 D24 1.68670 -0.00633 0.00000 0.01634 0.01594 1.70263 D25 0.06420 -0.00030 0.00000 0.06725 0.06698 0.13118 D26 2.19530 0.00009 0.00000 -0.01490 -0.01674 2.17857 D27 -2.13973 0.01455 0.00000 0.02382 0.02204 -2.11770 D28 0.20474 -0.01776 0.00000 -0.05744 -0.05579 0.14895 D29 -2.18910 0.00947 0.00000 -0.00450 -0.00457 -2.19367 D30 0.05411 0.00982 0.00000 0.03527 0.03440 0.08851 D31 2.13347 -0.00363 0.00000 -0.02594 -0.02536 2.10811 Item Value Threshold Converged? Maximum Force 0.049307 0.000450 NO RMS Force 0.018700 0.000300 NO Maximum Displacement 0.192839 0.001800 NO RMS Displacement 0.063758 0.001200 NO Predicted change in Energy=-2.869889D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643359 0.065163 1.334013 2 1 0 1.253984 0.164754 2.209934 3 6 0 -0.710756 -0.051735 1.405545 4 1 0 -1.235781 -0.057824 2.340180 5 6 0 1.250806 0.076255 0.043213 6 1 0 2.314948 0.139456 -0.057899 7 6 0 -1.388656 -0.093233 0.168522 8 1 0 -2.454673 -0.062522 0.107781 9 6 0 -0.887768 1.821395 -1.020838 10 6 0 0.569626 1.770094 -0.937433 11 1 0 -1.279810 1.764852 -2.026627 12 1 0 0.973641 2.606774 -0.388900 13 1 0 -1.304206 2.673491 -0.508098 14 1 0 1.056723 1.707767 -1.900113 15 1 0 0.692146 -0.134547 -0.838493 16 1 0 -0.768926 0.006622 -0.685341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072390 0.000000 3 C 1.361032 2.134037 0.000000 4 H 2.135103 2.503085 1.072022 0.000000 5 C 1.426632 2.168530 2.391664 3.387795 0.000000 6 H 2.176500 2.503868 3.366469 4.289218 1.070801 7 C 2.347880 3.349249 1.411204 2.177321 2.647865 8 H 3.334328 4.269055 2.173834 2.543487 3.708639 9 C 3.312706 4.215382 3.070388 3.866396 2.958246 10 C 2.841073 3.598803 3.232334 4.164556 2.072381 11 H 4.228643 5.189304 3.924744 4.732134 3.679622 12 H 3.088253 3.577149 3.622830 4.407892 2.582067 13 H 3.740288 4.497310 3.382465 3.946828 3.684788 14 H 3.650833 4.394574 4.140918 5.133514 2.544801 15 H 2.182212 3.114186 2.647773 3.718435 1.064869 16 H 2.464907 3.535504 2.092509 3.062007 2.148246 6 7 8 9 10 6 H 0.000000 7 C 3.717808 0.000000 8 H 4.776769 1.068187 0.000000 9 C 3.743469 2.308953 2.697797 0.000000 10 C 2.545331 2.920615 3.687456 1.460680 0.000000 11 H 4.409091 2.878021 3.045536 1.080975 2.146342 12 H 2.827778 3.630593 4.373233 2.116840 1.078959 13 H 4.440979 2.849510 3.031278 1.078142 2.124077 14 H 2.726991 3.674606 4.415366 2.137073 1.080694 15 H 1.821508 2.312039 3.286806 2.520930 1.911140 16 H 3.149859 1.059773 1.864286 1.849346 2.228251 11 12 13 14 15 11 H 0.000000 12 H 2.910159 0.000000 13 H 1.769788 2.281940 0.000000 14 H 2.340652 1.760364 2.905910 0.000000 15 H 2.984625 2.792170 3.461165 2.157329 0.000000 16 H 2.269674 3.144076 2.725826 2.775348 1.475845 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 1.362024 0.693014 0.302563 2 1 0 2.001108 1.294230 0.919111 3 6 0 1.451406 -0.664813 0.275610 4 1 0 2.169229 -1.202568 0.862791 5 6 0 0.365554 1.318185 -0.504585 6 1 0 0.278184 2.385014 -0.533842 7 6 0 0.492294 -1.326599 -0.520406 8 1 0 0.394645 -2.390312 -0.519036 9 6 0 -1.617254 -0.753207 0.222758 10 6 0 -1.477652 0.700759 0.213844 11 1 0 -2.378199 -1.132903 -0.444549 12 1 0 -1.560515 1.121698 1.203842 13 1 0 -1.761586 -1.151342 1.214245 14 1 0 -2.175725 1.198974 -0.443709 15 1 0 -0.207057 0.765707 -1.212279 16 1 0 -0.218315 -0.692533 -0.985285 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8505843 3.3232008 2.2818697 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.7904641766 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.15D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998995 0.008986 0.003583 -0.043773 Ang= 5.14 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723930. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.521191901 A.U. after 15 cycles NFock= 15 Conv=0.48D-08 -V/T= 2.0023 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 0.029508941 -0.010388802 -0.032826845 2 1 0.000528340 0.000726140 -0.001085004 3 6 -0.028414077 -0.000671744 -0.029208629 4 1 -0.000542285 0.000442046 -0.001054035 5 6 -0.005209794 0.046479739 0.013688644 6 1 0.000558936 -0.001331597 -0.000190598 7 6 -0.003245499 0.043672092 0.026475791 8 1 -0.000797196 -0.009245207 -0.004686510 9 6 0.044322930 0.029851314 0.005405471 10 6 -0.024320445 0.044629515 -0.004972671 11 1 -0.006562611 -0.019818770 0.005661782 12 1 0.005330467 -0.010627139 0.008687094 13 1 -0.007173400 -0.012186550 0.011126923 14 1 0.004737099 -0.014475000 0.004447742 15 1 0.017582669 -0.043000602 0.006326480 16 1 -0.026304075 -0.044055437 -0.007795633 ------------------------------------------------------------------- Cartesian Forces: Max 0.046479739 RMS 0.020650646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034542636 RMS 0.013463004 Search for a saddle point. Step number 3 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.20052 -0.01881 0.00555 0.00576 0.00917 Eigenvalues --- 0.01835 0.02151 0.02427 0.02969 0.03103 Eigenvalues --- 0.03286 0.03963 0.04255 0.04681 0.05686 Eigenvalues --- 0.06954 0.07684 0.09206 0.09756 0.11204 Eigenvalues --- 0.12273 0.12814 0.13371 0.14574 0.14761 Eigenvalues --- 0.19000 0.20772 0.24213 0.25447 0.26771 Eigenvalues --- 0.36878 0.37210 0.37726 0.37984 0.39533 Eigenvalues --- 0.39923 0.40417 0.40887 0.41022 0.41777 Eigenvalues --- 0.47970 0.80662 Eigenvectors required to have negative eigenvalues: A26 A25 D16 R10 R3 1 -0.51971 -0.46960 0.26941 0.26797 0.19878 R13 D10 R16 R5 D8 1 -0.18903 0.18297 -0.17164 0.16958 -0.14523 RFO step: Lambda0=3.969918470D-03 Lambda=-6.68535099D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.373 Iteration 1 RMS(Cart)= 0.04728573 RMS(Int)= 0.00319628 Iteration 2 RMS(Cart)= 0.00314699 RMS(Int)= 0.00138481 Iteration 3 RMS(Cart)= 0.00001323 RMS(Int)= 0.00138476 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00138476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02652 -0.00052 0.00000 0.00035 0.00035 2.02688 R2 2.57198 0.03454 0.00000 0.02907 0.02904 2.60102 R3 2.69594 -0.02602 0.00000 -0.07272 -0.07393 2.62201 R4 2.02583 -0.00066 0.00000 0.00019 0.00019 2.02602 R5 2.66679 -0.02651 0.00000 -0.06106 -0.05985 2.60694 R6 2.02352 0.00049 0.00000 0.00022 0.00022 2.02374 R7 2.01231 -0.01252 0.00000 0.00430 0.00323 2.01554 R8 2.01858 0.00080 0.00000 0.00213 0.00213 2.02071 R9 2.00268 -0.01349 0.00000 0.00247 0.00357 2.00625 R10 2.76028 -0.00616 0.00000 -0.09484 -0.09493 2.66535 R11 2.04275 -0.00185 0.00000 -0.00410 -0.00410 2.03865 R12 2.03739 -0.00157 0.00000 -0.00356 -0.00356 2.03383 R13 3.49476 0.00247 0.00000 0.14251 0.14329 3.63805 R14 2.03894 -0.00183 0.00000 -0.00411 -0.00411 2.03483 R15 2.04222 -0.00099 0.00000 -0.00287 -0.00287 2.03934 R16 3.61153 0.00961 0.00000 0.08034 0.07965 3.69119 A1 2.13124 -0.00856 0.00000 -0.01737 -0.01727 2.11396 A2 2.08962 -0.01053 0.00000 0.00161 0.00171 2.09132 A3 2.06218 0.01889 0.00000 0.01535 0.01487 2.07706 A4 2.13362 -0.00724 0.00000 -0.01621 -0.01723 2.11639 A5 2.02015 0.01494 0.00000 0.02110 0.02307 2.04322 A6 2.12799 -0.00828 0.00000 -0.00565 -0.00668 2.12130 A7 2.10486 0.00771 0.00000 0.01215 0.01275 2.11761 A8 2.12262 -0.01297 0.00000 -0.01159 -0.01296 2.10966 A9 2.04302 0.00398 0.00000 0.00375 0.00423 2.04724 A10 2.12750 0.01177 0.00000 0.02038 0.01730 2.14480 A11 2.00708 -0.01946 0.00000 0.02548 0.02688 2.03397 A12 2.13538 0.00856 0.00000 -0.02976 -0.03303 2.10235 A13 1.99671 0.00914 0.00000 0.03920 0.03833 2.03503 A14 1.96708 -0.00683 0.00000 0.02791 0.02863 1.99571 A15 1.46164 0.02684 0.00000 0.05265 0.05474 1.51638 A16 1.92171 0.00713 0.00000 0.01573 0.01100 1.93271 A17 1.71204 -0.01619 0.00000 -0.07017 -0.07275 1.63929 A18 2.36614 -0.01493 0.00000 -0.05199 -0.05522 2.31093 A19 1.95563 0.00100 0.00000 0.03833 0.03704 1.99267 A20 1.98327 0.01091 0.00000 0.03922 0.03821 2.02148 A21 1.67290 0.00683 0.00000 0.00907 0.00896 1.68185 A22 1.90585 0.00240 0.00000 0.01353 0.01057 1.91642 A23 2.37819 -0.01095 0.00000 -0.08338 -0.08264 2.29556 A24 1.53053 -0.00814 0.00000 -0.01366 -0.01431 1.51622 A25 1.44971 -0.03319 0.00000 0.05468 0.05225 1.50196 A26 1.77322 -0.02632 0.00000 -0.11701 -0.11578 1.65745 D1 -0.00831 0.00017 0.00000 0.00824 0.00813 -0.00019 D2 3.07681 -0.01159 0.00000 -0.00695 -0.00668 3.07013 D3 -3.13122 0.01272 0.00000 0.03375 0.03360 -3.09762 D4 -0.04610 0.00096 0.00000 0.01856 0.01879 -0.02731 D5 0.04760 -0.00115 0.00000 -0.00835 -0.00858 0.03902 D6 3.01366 -0.00944 0.00000 0.02160 0.02199 3.03565 D7 -3.11222 -0.01337 0.00000 -0.03345 -0.03393 3.13704 D8 -0.14615 -0.02167 0.00000 -0.00350 -0.00336 -0.14951 D9 -3.00808 0.01479 0.00000 -0.00985 -0.01113 -3.01921 D10 -0.03670 0.02104 0.00000 0.08982 0.09032 0.05362 D11 0.07724 0.00311 0.00000 -0.02537 -0.02635 0.05089 D12 3.04862 0.00936 0.00000 0.07431 0.07509 3.12372 D13 1.67820 -0.01075 0.00000 -0.03533 -0.03660 1.64160 D14 -1.63299 -0.01832 0.00000 -0.00551 -0.00631 -1.63930 D15 -1.65659 0.02580 0.00000 -0.00452 -0.00510 -1.66169 D16 1.31394 0.03241 0.00000 0.10111 0.09898 1.41292 D17 2.19644 0.01271 0.00000 0.07428 0.07516 2.27160 D18 0.02585 0.00005 0.00000 -0.00587 -0.00624 0.01962 D19 -1.54561 0.00487 0.00000 0.00111 0.00144 -1.54416 D20 -0.01662 0.00088 0.00000 -0.00601 -0.00497 -0.02159 D21 -2.18721 -0.01178 0.00000 -0.08616 -0.08637 -2.27358 D22 2.52451 -0.00696 0.00000 -0.07918 -0.07869 2.44582 D23 -2.40996 0.00627 0.00000 0.01809 0.01857 -2.39139 D24 1.70263 -0.00639 0.00000 -0.06206 -0.06282 1.63981 D25 0.13118 -0.00157 0.00000 -0.05508 -0.05515 0.07603 D26 2.17857 -0.00284 0.00000 -0.02915 -0.02800 2.15056 D27 -2.11770 0.01020 0.00000 0.02013 0.01785 -2.09985 D28 0.14895 -0.01613 0.00000 -0.10763 -0.10365 0.04530 D29 -2.19367 0.00734 0.00000 0.04228 0.04218 -2.15149 D30 0.08851 0.00780 0.00000 0.03742 0.03717 0.12568 D31 2.10811 -0.00287 0.00000 0.00414 0.00515 2.11326 Item Value Threshold Converged? Maximum Force 0.034543 0.000450 NO RMS Force 0.013463 0.000300 NO Maximum Displacement 0.162491 0.001800 NO RMS Displacement 0.047788 0.001200 NO Predicted change in Energy=-2.509822D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656509 0.053807 1.309341 2 1 0 1.240998 0.152519 2.203237 3 6 0 -0.716502 -0.026812 1.362416 4 1 0 -1.240042 0.006547 2.297426 5 6 0 1.282817 0.059094 0.071240 6 1 0 2.348357 0.124705 -0.013504 7 6 0 -1.390098 -0.064639 0.159111 8 1 0 -2.456038 -0.017267 0.088648 9 6 0 -0.865668 1.823505 -1.001515 10 6 0 0.544152 1.805427 -0.963668 11 1 0 -1.323916 1.736025 -1.974234 12 1 0 0.980265 2.608530 -0.394200 13 1 0 -1.314361 2.624240 -0.439528 14 1 0 1.039036 1.724053 -1.919221 15 1 0 0.732049 -0.133606 -0.821569 16 1 0 -0.792902 -0.079365 -0.718534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072576 0.000000 3 C 1.376399 2.137976 0.000000 4 H 2.139030 2.487114 1.072124 0.000000 5 C 1.387510 2.134453 2.381552 3.365038 0.000000 6 H 2.148789 2.478095 3.362956 4.269773 1.070916 7 C 2.350672 3.338903 1.379531 2.144755 2.677220 8 H 3.344113 4.262439 2.156053 2.521491 3.739675 9 C 3.284648 4.183380 3.005677 3.784773 2.979922 10 C 2.871823 3.639641 3.218231 4.129654 2.160171 11 H 4.187338 5.151459 3.822274 4.609252 3.713639 12 H 3.087633 3.584223 3.593014 4.352577 2.609175 13 H 3.681032 4.429839 3.260754 3.787976 3.685945 14 H 3.655087 4.416465 4.112977 5.091574 2.606425 15 H 2.140469 3.080640 2.622879 3.692819 1.066577 16 H 2.496158 3.567529 2.083015 3.050136 2.225202 6 7 8 9 10 6 H 0.000000 7 C 3.747224 0.000000 8 H 4.807577 1.069316 0.000000 9 C 3.767233 2.277536 2.665741 0.000000 10 C 2.642498 2.915322 3.664794 1.410444 0.000000 11 H 4.463899 2.792478 2.934487 1.078807 2.125026 12 H 2.861117 3.615330 4.351567 2.095845 1.076783 13 H 4.454736 2.755754 2.925740 1.076258 2.097438 14 H 2.811404 3.663274 4.390817 2.116594 1.079173 15 H 1.825416 2.338803 3.317518 2.532857 1.953291 16 H 3.225867 1.061660 1.849707 1.925172 2.323842 11 12 13 14 15 11 H 0.000000 12 H 2.926947 0.000000 13 H 1.773228 2.295128 0.000000 14 H 2.363622 1.763927 2.922038 0.000000 15 H 3.008512 2.786317 3.455353 2.179445 0.000000 16 H 2.270329 3.236370 2.767533 2.837245 1.529391 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 1.377597 0.657619 0.294156 2 1 0 2.042092 1.207505 0.931724 3 6 0 1.386794 -0.718613 0.274762 4 1 0 2.057566 -1.279295 0.895367 5 6 0 0.454158 1.335382 -0.488840 6 1 0 0.411405 2.405397 -0.498966 7 6 0 0.439158 -1.341707 -0.510633 8 1 0 0.290548 -2.400646 -0.511096 9 6 0 -1.618120 -0.687109 0.214815 10 6 0 -1.492504 0.717730 0.214971 11 1 0 -2.343074 -1.107162 -0.464760 12 1 0 -1.532241 1.163842 1.194188 13 1 0 -1.715455 -1.123961 1.193598 14 1 0 -2.150609 1.248593 -0.455623 15 1 0 -0.148179 0.815026 -1.198773 16 1 0 -0.194551 -0.709121 -1.081044 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8245380 3.3659066 2.2907107 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5942345289 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 4.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999858 -0.002910 0.003354 0.016238 Ang= -1.93 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723970. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.545799445 A.U. after 14 cycles NFock= 14 Conv=0.71D-08 -V/T= 2.0015 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 0.026566636 -0.007911704 -0.019025173 2 1 0.000221357 0.000868287 -0.000335434 3 6 -0.024681693 -0.002126106 -0.016639349 4 1 -0.000527401 0.000549934 -0.000525974 5 6 -0.001122221 0.025944397 0.009091882 6 1 0.000306573 0.000019990 -0.000895954 7 6 -0.004371274 0.030813117 0.012509933 8 1 -0.000602962 -0.007655868 -0.001962133 9 6 0.030324641 0.038376113 -0.002751347 10 6 -0.018762672 0.050152639 -0.012252602 11 1 -0.004812600 -0.019233992 0.005046553 12 1 0.005242086 -0.011200206 0.009792699 13 1 -0.006499756 -0.012282481 0.010923539 14 1 0.004434135 -0.016058585 0.004283705 15 1 0.017064419 -0.033114623 0.005397560 16 1 -0.022779266 -0.037140914 -0.002657903 ------------------------------------------------------------------- Cartesian Forces: Max 0.050152639 RMS 0.017068402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033030296 RMS 0.010158740 Search for a saddle point. Step number 4 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.20666 -0.01523 0.00562 0.00637 0.00901 Eigenvalues --- 0.01826 0.02139 0.02422 0.02968 0.03099 Eigenvalues --- 0.03281 0.03950 0.04212 0.04600 0.05575 Eigenvalues --- 0.07027 0.07765 0.09166 0.09744 0.11331 Eigenvalues --- 0.12326 0.12859 0.13363 0.14568 0.14815 Eigenvalues --- 0.18934 0.20778 0.24344 0.26511 0.27091 Eigenvalues --- 0.36878 0.37209 0.37726 0.37986 0.39567 Eigenvalues --- 0.39923 0.40455 0.40889 0.41025 0.41884 Eigenvalues --- 0.47944 0.80871 Eigenvectors required to have negative eigenvalues: A25 A26 R10 D16 R13 1 0.48987 0.47889 -0.28090 -0.23333 0.22294 R16 R3 R5 D10 D14 1 0.19739 -0.19603 -0.17538 -0.15535 0.14890 RFO step: Lambda0=7.781399009D-05 Lambda=-5.48716508D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.373 Iteration 1 RMS(Cart)= 0.06147495 RMS(Int)= 0.00392637 Iteration 2 RMS(Cart)= 0.00469064 RMS(Int)= 0.00153400 Iteration 3 RMS(Cart)= 0.00002403 RMS(Int)= 0.00153386 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00153386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02688 -0.00008 0.00000 0.00050 0.00050 2.02738 R2 2.60102 0.03303 0.00000 0.02248 0.02236 2.62338 R3 2.62201 -0.01316 0.00000 -0.01549 -0.01720 2.60482 R4 2.02602 -0.00018 0.00000 0.00047 0.00047 2.02649 R5 2.60694 -0.01244 0.00000 -0.00343 -0.00181 2.60513 R6 2.02374 0.00038 0.00000 0.00046 0.00046 2.02420 R7 2.01554 -0.00854 0.00000 -0.00417 -0.00564 2.00990 R8 2.02071 0.00039 0.00000 0.00168 0.00168 2.02240 R9 2.00625 -0.00792 0.00000 0.00119 0.00272 2.00897 R10 2.66535 0.00079 0.00000 -0.02385 -0.02377 2.64158 R11 2.03865 -0.00095 0.00000 -0.00271 -0.00271 2.03594 R12 2.03383 -0.00072 0.00000 -0.00223 -0.00223 2.03160 R13 3.63805 0.01203 0.00000 0.16603 0.16705 3.80509 R14 2.03483 -0.00105 0.00000 -0.00349 -0.00349 2.03133 R15 2.03934 -0.00055 0.00000 -0.00271 -0.00271 2.03663 R16 3.69119 0.01576 0.00000 0.09306 0.09210 3.78328 A1 2.11396 -0.00715 0.00000 -0.01036 -0.01029 2.10368 A2 2.09132 -0.00759 0.00000 0.00165 0.00171 2.09303 A3 2.07706 0.01441 0.00000 0.00765 0.00718 2.08424 A4 2.11639 -0.00672 0.00000 -0.01018 -0.01166 2.10473 A5 2.04322 0.01357 0.00000 0.01972 0.02268 2.06590 A6 2.12130 -0.00734 0.00000 -0.01053 -0.01206 2.10925 A7 2.11761 0.00613 0.00000 0.00327 0.00365 2.12126 A8 2.10966 -0.00921 0.00000 -0.00003 -0.00198 2.10768 A9 2.04724 0.00253 0.00000 0.00353 0.00383 2.05108 A10 2.14480 0.00739 0.00000 0.00377 -0.00051 2.14429 A11 2.03397 -0.01153 0.00000 0.03584 0.03809 2.07206 A12 2.10235 0.00451 0.00000 -0.03247 -0.03659 2.06576 A13 2.03503 0.00827 0.00000 0.02642 0.02508 2.06012 A14 1.99571 -0.00414 0.00000 0.01509 0.01543 2.01114 A15 1.51638 0.02274 0.00000 0.04678 0.04969 1.56607 A16 1.93271 0.00533 0.00000 0.02174 0.01899 1.95169 A17 1.63929 -0.01609 0.00000 -0.08003 -0.08170 1.55759 A18 2.31093 -0.01492 0.00000 -0.03741 -0.04006 2.27086 A19 1.99267 0.00079 0.00000 0.02651 0.02486 2.01752 A20 2.02148 0.00997 0.00000 0.03575 0.03450 2.05598 A21 1.68185 0.00724 0.00000 0.00998 0.01046 1.69231 A22 1.91642 0.00230 0.00000 0.02354 0.02081 1.93723 A23 2.29556 -0.01158 0.00000 -0.07826 -0.07770 2.21785 A24 1.51622 -0.00887 0.00000 -0.02590 -0.02665 1.48956 A25 1.50196 -0.01494 0.00000 0.03047 0.02676 1.52872 A26 1.65745 -0.01356 0.00000 -0.16328 -0.16105 1.49640 D1 -0.00019 0.00008 0.00000 0.00811 0.00791 0.00772 D2 3.07013 -0.00782 0.00000 -0.00782 -0.00742 3.06271 D3 -3.09762 0.00908 0.00000 0.03588 0.03560 -3.06202 D4 -0.02731 0.00118 0.00000 0.01994 0.02028 -0.00703 D5 0.03902 -0.00110 0.00000 -0.02498 -0.02530 0.01371 D6 3.03565 -0.00550 0.00000 0.03154 0.03206 3.06771 D7 3.13704 -0.00998 0.00000 -0.05269 -0.05314 3.08390 D8 -0.14951 -0.01438 0.00000 0.00383 0.00422 -0.14529 D9 -3.01921 0.00899 0.00000 -0.02054 -0.02218 -3.04139 D10 0.05362 0.01535 0.00000 0.09720 0.09723 0.15084 D11 0.05089 0.00110 0.00000 -0.03651 -0.03752 0.01337 D12 3.12372 0.00746 0.00000 0.08124 0.08188 -3.07759 D13 1.64160 -0.00804 0.00000 -0.06459 -0.06624 1.57536 D14 -1.63930 -0.01192 0.00000 -0.01028 -0.01111 -1.65040 D15 -1.66169 0.01694 0.00000 0.00124 -0.00091 -1.66260 D16 1.41292 0.02328 0.00000 0.11737 0.11441 1.52733 D17 2.27160 0.01342 0.00000 0.08145 0.08190 2.35351 D18 0.01962 -0.00042 0.00000 -0.01409 -0.01463 0.00499 D19 -1.54416 0.00490 0.00000 0.00613 0.00639 -1.53777 D20 -0.02159 0.00104 0.00000 0.00449 0.00551 -0.01608 D21 -2.27358 -0.01280 0.00000 -0.09105 -0.09102 -2.36460 D22 2.44582 -0.00748 0.00000 -0.07083 -0.07000 2.37582 D23 -2.39139 0.00652 0.00000 0.01446 0.01503 -2.37636 D24 1.63981 -0.00732 0.00000 -0.08108 -0.08150 1.55831 D25 0.07603 -0.00200 0.00000 -0.06087 -0.06049 0.01554 D26 2.15056 -0.00301 0.00000 -0.02351 -0.02069 2.12987 D27 -2.09985 0.00684 0.00000 0.00743 0.00677 -2.09307 D28 0.04530 -0.01335 0.00000 -0.07547 -0.07262 -0.02731 D29 -2.15149 0.00712 0.00000 0.05303 0.05245 -2.09904 D30 0.12568 0.00706 0.00000 0.03772 0.03766 0.16334 D31 2.11326 -0.00200 0.00000 0.01966 0.02046 2.13372 Item Value Threshold Converged? Maximum Force 0.033030 0.000450 NO RMS Force 0.010159 0.000300 NO Maximum Displacement 0.207332 0.001800 NO RMS Displacement 0.063158 0.001200 NO Predicted change in Energy=-2.206382D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.669511 0.059322 1.290304 2 1 0 1.228726 0.176811 2.198305 3 6 0 -0.717942 0.020893 1.316494 4 1 0 -1.249118 0.115155 2.243287 5 6 0 1.324838 0.030993 0.077968 6 1 0 2.391130 0.111586 0.015407 7 6 0 -1.394366 -0.036277 0.116640 8 1 0 -2.460808 0.021380 0.047951 9 6 0 -0.866592 1.816006 -0.958958 10 6 0 0.531168 1.827913 -0.971486 11 1 0 -1.380543 1.708867 -1.899758 12 1 0 0.994497 2.589080 -0.370288 13 1 0 -1.325642 2.561850 -0.335438 14 1 0 1.026096 1.733837 -1.924226 15 1 0 0.792048 -0.151576 -0.824270 16 1 0 -0.838348 -0.189080 -0.776489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072843 0.000000 3 C 1.388232 2.142760 0.000000 4 H 2.142996 2.479019 1.072371 0.000000 5 C 1.378411 2.127518 2.388933 3.364661 0.000000 6 H 2.142910 2.473960 3.371554 4.267888 1.071162 7 C 2.376177 3.355495 1.378574 2.136973 2.720311 8 H 3.368053 4.273271 2.155640 2.509280 3.785778 9 C 3.241100 4.128635 2.902104 3.646037 3.010623 10 C 2.874499 3.641470 3.171821 4.054346 2.227148 11 H 4.135241 5.094075 3.692231 4.440947 3.747765 12 H 3.043494 3.531512 3.517564 4.240858 2.617989 13 H 3.589752 4.316604 3.091058 3.555558 3.687979 14 H 3.642026 4.411423 4.059324 5.016462 2.645318 15 H 2.128596 3.071562 2.625392 3.694240 1.063594 16 H 2.570404 3.640889 2.106932 3.062733 2.336215 6 7 8 9 10 6 H 0.000000 7 C 3.789735 0.000000 8 H 4.852886 1.070207 0.000000 9 C 3.803575 2.205994 2.603089 0.000000 10 C 2.716467 2.892560 3.640706 1.397867 0.000000 11 H 4.521579 2.666755 2.794308 1.077372 2.128497 12 H 2.870073 3.582773 4.325175 2.099482 1.074936 13 H 4.465566 2.638061 2.808839 1.075076 2.095463 14 H 2.873533 3.627268 4.356661 2.126208 1.077737 15 H 1.825206 2.383067 3.372204 2.576937 2.002026 16 H 3.338716 1.063101 1.832041 2.013569 2.445784 11 12 13 14 15 11 H 0.000000 12 H 2.958862 0.000000 13 H 1.782608 2.320561 0.000000 14 H 2.406892 1.774024 2.956438 0.000000 15 H 3.055826 2.785369 3.476529 2.195328 0.000000 16 H 2.271104 3.352982 2.828356 2.913942 1.631526 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 1.408321 0.575987 0.297787 2 1 0 2.098637 1.052438 0.966703 3 6 0 1.280627 -0.806281 0.283005 4 1 0 1.864816 -1.415431 0.944548 5 6 0 0.579291 1.341011 -0.494340 6 1 0 0.612709 2.411387 -0.470570 7 6 0 0.314263 -1.366184 -0.525152 8 1 0 0.093071 -2.413283 -0.525723 9 6 0 -1.613067 -0.594484 0.220694 10 6 0 -1.456894 0.794628 0.223713 11 1 0 -2.329416 -1.022050 -0.461040 12 1 0 -1.419685 1.255652 1.194053 13 1 0 -1.663444 -1.052070 1.192221 14 1 0 -2.065560 1.370327 -0.454236 15 1 0 -0.062254 0.885157 -1.209776 16 1 0 -0.204118 -0.740190 -1.210423 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7044121 3.4548698 2.3213176 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7647013128 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.09D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999461 -0.003348 0.001233 0.032639 Ang= -3.76 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724058. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.566054378 A.U. after 13 cycles NFock= 13 Conv=0.90D-08 -V/T= 2.0016 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 0.015082586 -0.007975981 -0.014991554 2 1 0.000022814 0.000494488 -0.000205736 3 6 -0.015768169 -0.005475793 -0.014804955 4 1 -0.000524462 0.000695915 -0.000477954 5 6 -0.003466690 0.024439856 0.009434784 6 1 0.000309755 -0.000775673 -0.001003445 7 6 0.000082688 0.026377969 0.008173747 8 1 -0.000825009 -0.006029243 0.000586508 9 6 0.023744289 0.033908341 -0.002595166 10 6 -0.015838651 0.042906926 -0.010250935 11 1 -0.002419901 -0.015526268 0.003884835 12 1 0.004348361 -0.009610590 0.007655915 13 1 -0.004801276 -0.010321559 0.007699416 14 1 0.002540716 -0.013779589 0.003105625 15 1 0.012885731 -0.028649338 0.002372346 16 1 -0.015372783 -0.030679462 0.001416569 ------------------------------------------------------------------- Cartesian Forces: Max 0.042906926 RMS 0.014017080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018415480 RMS 0.007440131 Search for a saddle point. Step number 5 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.20440 -0.00729 0.00562 0.00635 0.01650 Eigenvalues --- 0.02068 0.02142 0.02511 0.03063 0.03212 Eigenvalues --- 0.03316 0.04002 0.04220 0.04581 0.05637 Eigenvalues --- 0.06969 0.07724 0.09279 0.09734 0.11386 Eigenvalues --- 0.12339 0.12888 0.13349 0.14550 0.14868 Eigenvalues --- 0.18780 0.20800 0.24285 0.26457 0.27225 Eigenvalues --- 0.36877 0.37209 0.37727 0.37986 0.39563 Eigenvalues --- 0.39923 0.40463 0.40886 0.41025 0.41855 Eigenvalues --- 0.47946 0.81163 Eigenvectors required to have negative eigenvalues: A25 A26 R10 R13 D16 1 0.49865 0.46334 -0.28526 0.22757 -0.21934 R16 R3 R5 D14 D8 1 0.20826 -0.18833 -0.17527 0.15398 0.15275 RFO step: Lambda0=5.626209296D-06 Lambda=-3.83966961D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.329 Iteration 1 RMS(Cart)= 0.04717275 RMS(Int)= 0.00289717 Iteration 2 RMS(Cart)= 0.00336276 RMS(Int)= 0.00108739 Iteration 3 RMS(Cart)= 0.00001059 RMS(Int)= 0.00108735 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00108735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02738 -0.00011 0.00000 0.00027 0.00027 2.02765 R2 2.62338 0.01842 0.00000 0.01297 0.01294 2.63632 R3 2.60482 -0.01093 0.00000 0.01029 0.01106 2.61588 R4 2.02649 -0.00009 0.00000 0.00074 0.00074 2.02722 R5 2.60513 -0.01348 0.00000 0.00013 -0.00068 2.60444 R6 2.02420 0.00031 0.00000 0.00171 0.00171 2.02591 R7 2.00990 -0.00533 0.00000 0.00181 0.00257 2.01247 R8 2.02240 0.00046 0.00000 0.00086 0.00086 2.02325 R9 2.00897 -0.00481 0.00000 -0.00166 -0.00239 2.00658 R10 2.64158 -0.00242 0.00000 -0.01494 -0.01485 2.62673 R11 2.03594 -0.00069 0.00000 -0.00240 -0.00240 2.03354 R12 2.03160 -0.00065 0.00000 -0.00304 -0.00304 2.02856 R13 3.80509 0.01336 0.00000 0.05168 0.05147 3.85656 R14 2.03133 -0.00065 0.00000 -0.00127 -0.00127 2.03007 R15 2.03663 -0.00038 0.00000 -0.00171 -0.00171 2.03491 R16 3.78328 0.01384 0.00000 0.20858 0.20875 3.99204 A1 2.10368 -0.00564 0.00000 -0.00811 -0.00855 2.09513 A2 2.09303 -0.00548 0.00000 -0.00361 -0.00400 2.08903 A3 2.08424 0.01074 0.00000 0.01005 0.01062 2.09485 A4 2.10473 -0.00466 0.00000 -0.00693 -0.00648 2.09825 A5 2.06590 0.00949 0.00000 0.00622 0.00521 2.07111 A6 2.10925 -0.00530 0.00000 -0.00084 -0.00048 2.10877 A7 2.12126 0.00421 0.00000 -0.00248 -0.00630 2.11496 A8 2.10768 -0.00599 0.00000 0.02023 0.01818 2.12586 A9 2.05108 0.00139 0.00000 -0.02873 -0.03224 2.01883 A10 2.14429 0.00352 0.00000 0.00084 0.00146 2.14575 A11 2.07206 -0.00660 0.00000 0.00006 -0.00152 2.07054 A12 2.06576 0.00279 0.00000 0.00035 0.00096 2.06672 A13 2.06012 0.00515 0.00000 0.02247 0.02171 2.08183 A14 2.01114 -0.00130 0.00000 0.03966 0.03876 2.04990 A15 1.56607 0.01645 0.00000 0.02459 0.02536 1.59143 A16 1.95169 0.00323 0.00000 0.01027 0.00646 1.95815 A17 1.55759 -0.01269 0.00000 -0.04186 -0.04293 1.51466 A18 2.27086 -0.01222 0.00000 -0.07856 -0.07867 2.19220 A19 2.01752 0.00128 0.00000 0.01630 0.01616 2.03369 A20 2.05598 0.00642 0.00000 0.00831 0.00778 2.06376 A21 1.69231 0.00393 0.00000 0.01214 0.01288 1.70519 A22 1.93723 0.00169 0.00000 0.01106 0.01034 1.94757 A23 2.21785 -0.00816 0.00000 -0.01818 -0.01876 2.19909 A24 1.48956 -0.00724 0.00000 -0.04644 -0.04664 1.44292 A25 1.52872 -0.01194 0.00000 -0.16066 -0.15850 1.37021 A26 1.49640 -0.00901 0.00000 0.03747 0.03525 1.53165 D1 0.00772 0.00048 0.00000 -0.01767 -0.01780 -0.01008 D2 3.06271 -0.00578 0.00000 -0.03787 -0.03813 3.02458 D3 -3.06202 0.00683 0.00000 0.00927 0.00874 -3.05328 D4 -0.00703 0.00056 0.00000 -0.01093 -0.01159 -0.01862 D5 0.01371 0.00025 0.00000 0.04438 0.04462 0.05834 D6 3.06771 -0.00504 0.00000 -0.10850 -0.10917 2.95854 D7 3.08390 -0.00607 0.00000 0.01742 0.01798 3.10188 D8 -0.14529 -0.01136 0.00000 -0.13547 -0.13581 -0.28110 D9 -3.04139 0.00605 0.00000 0.03131 0.03156 -3.00983 D10 0.15084 0.01283 0.00000 0.00195 0.00143 0.15228 D11 0.01337 -0.00020 0.00000 0.01075 0.01079 0.02416 D12 -3.07759 0.00658 0.00000 -0.01861 -0.01933 -3.09692 D13 1.57536 -0.00256 0.00000 0.07347 0.07406 1.64942 D14 -1.65040 -0.00749 0.00000 -0.07227 -0.07068 -1.72108 D15 -1.66260 0.01069 0.00000 0.04917 0.05020 -1.61240 D16 1.52733 0.01712 0.00000 0.02113 0.02144 1.54877 D17 2.35351 0.01125 0.00000 0.07306 0.07337 2.42688 D18 0.00499 -0.00073 0.00000 0.02524 0.02562 0.03061 D19 -1.53777 0.00475 0.00000 0.07072 0.07110 -1.46668 D20 -0.01608 0.00120 0.00000 -0.02099 -0.02138 -0.03746 D21 -2.36460 -0.01077 0.00000 -0.06881 -0.06913 -2.43374 D22 2.37582 -0.00530 0.00000 -0.02333 -0.02366 2.35217 D23 -2.37636 0.00556 0.00000 0.03842 0.03806 -2.33830 D24 1.55831 -0.00642 0.00000 -0.00940 -0.00969 1.54862 D25 0.01554 -0.00095 0.00000 0.03608 0.03579 0.05133 D26 2.12987 -0.00092 0.00000 -0.03927 -0.04025 2.08962 D27 -2.09307 0.00409 0.00000 -0.01671 -0.01899 -2.11206 D28 -0.02731 -0.00889 0.00000 -0.07686 -0.07489 -0.10220 D29 -2.09904 0.00563 0.00000 -0.01068 -0.01126 -2.11030 D30 0.16334 0.00538 0.00000 0.01230 0.01159 0.17493 D31 2.13372 -0.00004 0.00000 -0.01429 -0.01425 2.11947 Item Value Threshold Converged? Maximum Force 0.018415 0.000450 NO RMS Force 0.007440 0.000300 NO Maximum Displacement 0.195964 0.001800 NO RMS Displacement 0.048086 0.001200 NO Predicted change in Energy=-1.403490D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663690 0.085895 1.260894 2 1 0 1.225915 0.248429 2.160218 3 6 0 -0.728721 0.015519 1.310808 4 1 0 -1.241103 0.114205 2.248113 5 6 0 1.315069 0.063254 0.039672 6 1 0 2.381613 0.152568 -0.022219 7 6 0 -1.430092 -0.053464 0.126415 8 1 0 -2.497848 0.008404 0.077618 9 6 0 -0.841568 1.839126 -0.966517 10 6 0 0.548248 1.836802 -0.943590 11 1 0 -1.352706 1.703423 -1.903704 12 1 0 1.018765 2.564914 -0.309154 13 1 0 -1.345867 2.538571 -0.327152 14 1 0 1.073139 1.726700 -1.877363 15 1 0 0.826318 -0.255276 -0.851276 16 1 0 -0.890194 -0.192308 -0.777319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072986 0.000000 3 C 1.395082 2.143909 0.000000 4 H 2.145609 2.472230 1.072760 0.000000 5 C 1.384266 2.130483 2.407311 3.378435 0.000000 6 H 2.145246 2.471408 3.386727 4.275505 1.072064 7 C 2.385453 3.358849 1.378212 2.136687 2.749010 8 H 3.376606 4.273318 2.156529 2.510309 3.813501 9 C 3.209514 4.072011 2.919672 3.669990 2.969380 10 C 2.817580 3.551871 3.167023 4.044267 2.168015 11 H 4.086188 5.028097 3.683947 4.446983 3.685633 12 H 2.955785 3.392169 3.489613 4.201499 2.543183 13 H 3.546242 4.248037 3.070761 3.538434 3.652716 14 H 3.564905 4.302405 4.042187 4.997540 2.549628 15 H 2.145719 3.079366 2.676955 3.743923 1.064954 16 H 2.578035 3.647093 2.104647 3.061098 2.365581 6 7 8 9 10 6 H 0.000000 7 C 3.820161 0.000000 8 H 4.882611 1.070660 0.000000 9 C 3.758333 2.263350 2.680489 0.000000 10 C 2.654580 2.938000 3.696567 1.390007 0.000000 11 H 4.459851 2.685893 2.847819 1.076103 2.133832 12 H 2.785516 3.611444 4.364849 2.102316 1.074264 13 H 4.436226 2.632766 2.809384 1.073466 2.111907 14 H 2.762527 3.667461 4.418873 2.123295 1.076830 15 H 1.809037 2.467386 3.461568 2.679858 2.112495 16 H 3.375475 1.061839 1.831872 2.040805 2.492800 11 12 13 14 15 11 H 0.000000 12 H 2.984734 0.000000 13 H 1.784106 2.364848 0.000000 14 H 2.426100 1.778999 2.985611 0.000000 15 H 3.113238 2.878264 3.577523 2.245440 0.000000 16 H 2.253100 3.386086 2.804993 2.957595 1.719258 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 1.327968 0.680188 0.299622 2 1 0 1.941034 1.217643 0.997183 3 6 0 1.342495 -0.714764 0.287321 4 1 0 1.972465 -1.254212 0.967724 5 6 0 0.438541 1.370773 -0.505489 6 1 0 0.386607 2.441365 -0.484073 7 6 0 0.444138 -1.378191 -0.520321 8 1 0 0.314365 -2.440695 -0.496725 9 6 0 -1.576383 -0.683781 0.226704 10 6 0 -1.488655 0.703452 0.229961 11 1 0 -2.233129 -1.167953 -0.474908 12 1 0 -1.445305 1.179109 1.192206 13 1 0 -1.559062 -1.182951 1.176892 14 1 0 -2.107989 1.254851 -0.457022 15 1 0 -0.064590 0.900646 -1.317872 16 1 0 -0.133025 -0.813871 -1.210196 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6182075 3.5002764 2.3311878 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5598831862 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999297 0.004438 0.001026 -0.037224 Ang= 4.30 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724112. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.578456787 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0018 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 0.010156286 -0.009057103 -0.016095766 2 1 0.000269348 0.000761567 -0.000445388 3 6 -0.009703731 -0.004568486 -0.016194288 4 1 -0.000374777 0.000331843 -0.000522900 5 6 -0.005891889 0.017245711 0.010963070 6 1 0.000374414 0.000909171 0.000615956 7 6 0.004844812 0.025800147 0.010326428 8 1 -0.000504973 -0.005623436 0.000519350 9 6 0.015156069 0.026472581 -0.001258723 10 6 -0.010116841 0.034716273 -0.008277130 11 1 -0.000790529 -0.012886877 0.002497553 12 1 0.002589647 -0.007563851 0.005722671 13 1 -0.001943307 -0.007545616 0.006304734 14 1 0.001168843 -0.010581609 0.002106536 15 1 0.007477800 -0.020876790 0.004225781 16 1 -0.012711172 -0.027533524 -0.000487882 ------------------------------------------------------------------- Cartesian Forces: Max 0.034716273 RMS 0.011483697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.015584458 RMS 0.005902647 Search for a saddle point. Step number 6 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.20247 0.00408 0.00623 0.00757 0.01603 Eigenvalues --- 0.02059 0.02189 0.02722 0.03048 0.03216 Eigenvalues --- 0.03540 0.03931 0.04189 0.04570 0.05836 Eigenvalues --- 0.06911 0.07689 0.09378 0.09807 0.11262 Eigenvalues --- 0.12336 0.12865 0.13324 0.14529 0.14872 Eigenvalues --- 0.18541 0.20802 0.24278 0.26545 0.27387 Eigenvalues --- 0.36876 0.37210 0.37727 0.37987 0.39506 Eigenvalues --- 0.39909 0.40426 0.40881 0.41018 0.41916 Eigenvalues --- 0.47780 0.81205 Eigenvectors required to have negative eigenvalues: A25 A26 R10 R13 D16 1 0.48504 0.46926 -0.28887 0.23058 -0.22072 R16 R3 R5 D10 D8 1 0.21661 -0.18878 -0.16751 -0.14940 0.14749 RFO step: Lambda0=3.588592655D-05 Lambda=-2.90530720D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.562 Iteration 1 RMS(Cart)= 0.04617130 RMS(Int)= 0.00269612 Iteration 2 RMS(Cart)= 0.00299370 RMS(Int)= 0.00108619 Iteration 3 RMS(Cart)= 0.00001118 RMS(Int)= 0.00108614 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00108614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02765 -0.00012 0.00000 0.00057 0.00057 2.02822 R2 2.63632 0.00875 0.00000 0.01267 0.01250 2.64883 R3 2.61588 -0.01558 0.00000 -0.03792 -0.03903 2.57685 R4 2.02722 -0.00025 0.00000 0.00058 0.00058 2.02780 R5 2.60444 -0.01516 0.00000 -0.03389 -0.03293 2.57151 R6 2.02591 0.00041 0.00000 0.00067 0.00067 2.02658 R7 2.01247 -0.00299 0.00000 -0.00200 -0.00276 2.00971 R8 2.02325 0.00015 0.00000 0.00146 0.00146 2.02471 R9 2.00658 -0.00441 0.00000 0.00292 0.00388 2.01047 R10 2.62673 -0.00279 0.00000 -0.01604 -0.01591 2.61083 R11 2.03354 -0.00017 0.00000 -0.00198 -0.00198 2.03156 R12 2.02856 -0.00025 0.00000 -0.00203 -0.00203 2.02653 R13 3.85656 0.01145 0.00000 0.17180 0.17244 4.02900 R14 2.03007 -0.00061 0.00000 -0.00287 -0.00287 2.02720 R15 2.03491 -0.00018 0.00000 -0.00227 -0.00227 2.03264 R16 3.99204 0.01109 0.00000 0.13747 0.13687 4.12891 A1 2.09513 -0.00383 0.00000 -0.01169 -0.01177 2.08335 A2 2.08903 -0.00439 0.00000 0.00058 0.00050 2.08952 A3 2.09485 0.00777 0.00000 0.00791 0.00747 2.10233 A4 2.09825 -0.00410 0.00000 -0.01442 -0.01538 2.08287 A5 2.07111 0.00823 0.00000 0.02283 0.02466 2.09577 A6 2.10877 -0.00452 0.00000 -0.01051 -0.01154 2.09724 A7 2.11496 0.00214 0.00000 0.00634 0.00638 2.12134 A8 2.12586 -0.00537 0.00000 -0.01463 -0.01563 2.11024 A9 2.01883 0.00246 0.00000 -0.00208 -0.00221 2.01662 A10 2.14575 0.00207 0.00000 0.00013 -0.00371 2.14204 A11 2.07054 -0.00396 0.00000 0.03018 0.03057 2.10111 A12 2.06672 0.00176 0.00000 -0.03254 -0.03604 2.03067 A13 2.08183 0.00338 0.00000 0.01257 0.01175 2.09358 A14 2.04990 -0.00221 0.00000 0.00496 0.00510 2.05501 A15 1.59143 0.01229 0.00000 0.04753 0.04933 1.64076 A16 1.95815 0.00322 0.00000 0.02723 0.02522 1.98338 A17 1.51466 -0.01095 0.00000 -0.08681 -0.08765 1.42701 A18 2.19220 -0.00806 0.00000 -0.03435 -0.03588 2.15632 A19 2.03369 0.00143 0.00000 0.01798 0.01684 2.05052 A20 2.06376 0.00412 0.00000 0.01835 0.01730 2.08106 A21 1.70519 0.00116 0.00000 -0.00226 -0.00185 1.70334 A22 1.94757 0.00121 0.00000 0.02346 0.02181 1.96939 A23 2.19909 -0.00579 0.00000 -0.04685 -0.04645 2.15265 A24 1.44292 -0.00422 0.00000 -0.03347 -0.03380 1.40912 A25 1.37021 -0.00749 0.00000 -0.04347 -0.04575 1.32446 A26 1.53165 -0.00950 0.00000 -0.12729 -0.12542 1.40622 D1 -0.01008 0.00009 0.00000 0.00127 0.00110 -0.00898 D2 3.02458 -0.00430 0.00000 -0.02156 -0.02138 3.00319 D3 -3.05328 0.00567 0.00000 0.03876 0.03846 -3.01481 D4 -0.01862 0.00128 0.00000 0.01592 0.01598 -0.00264 D5 0.05834 0.00016 0.00000 0.01462 0.01442 0.07276 D6 2.95854 -0.00336 0.00000 -0.03800 -0.03780 2.92074 D7 3.10188 -0.00537 0.00000 -0.02343 -0.02377 3.07811 D8 -0.28110 -0.00890 0.00000 -0.07605 -0.07599 -0.35709 D9 -3.00983 0.00346 0.00000 -0.01804 -0.01904 -3.02887 D10 0.15228 0.01074 0.00000 0.11247 0.11248 0.26476 D11 0.02416 -0.00092 0.00000 -0.04124 -0.04193 -0.01777 D12 -3.09692 0.00636 0.00000 0.08926 0.08960 -3.00732 D13 1.64942 -0.00128 0.00000 0.01742 0.01619 1.66561 D14 -1.72108 -0.00459 0.00000 -0.03125 -0.03180 -1.75288 D15 -1.61240 0.00585 0.00000 -0.01839 -0.01958 -1.63198 D16 1.54877 0.01279 0.00000 0.10579 0.10351 1.65228 D17 2.42688 0.00905 0.00000 0.08360 0.08384 2.51072 D18 0.03061 -0.00041 0.00000 -0.00536 -0.00569 0.02492 D19 -1.46668 0.00338 0.00000 0.03220 0.03251 -1.43416 D20 -0.03746 0.00114 0.00000 0.00479 0.00541 -0.03205 D21 -2.43374 -0.00831 0.00000 -0.08417 -0.08412 -2.51785 D22 2.35217 -0.00452 0.00000 -0.04661 -0.04591 2.30625 D23 -2.33830 0.00335 0.00000 0.01059 0.01089 -2.32741 D24 1.54862 -0.00611 0.00000 -0.07837 -0.07864 1.46998 D25 0.05133 -0.00231 0.00000 -0.04081 -0.04043 0.01090 D26 2.08962 -0.00164 0.00000 -0.02394 -0.02185 2.06777 D27 -2.11206 0.00118 0.00000 -0.01318 -0.01404 -2.12610 D28 -0.10220 -0.00534 0.00000 -0.05467 -0.05233 -0.15453 D29 -2.11030 0.00427 0.00000 0.02704 0.02664 -2.08366 D30 0.17493 0.00296 0.00000 0.01326 0.01328 0.18821 D31 2.11947 0.00054 0.00000 0.01116 0.01146 2.13093 Item Value Threshold Converged? Maximum Force 0.015584 0.000450 NO RMS Force 0.005903 0.000300 NO Maximum Displacement 0.171583 0.001800 NO RMS Displacement 0.047620 0.001200 NO Predicted change in Energy=-1.413522D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.669002 0.092567 1.229344 2 1 0 1.209993 0.275012 2.138182 3 6 0 -0.731325 0.039694 1.261726 4 1 0 -1.241092 0.174188 2.196347 5 6 0 1.334057 0.072748 0.039074 6 1 0 2.400947 0.170195 -0.009173 7 6 0 -1.438253 -0.028901 0.101001 8 1 0 -2.507591 0.030251 0.069633 9 6 0 -0.832960 1.842140 -0.932020 10 6 0 0.548483 1.860959 -0.939114 11 1 0 -1.372075 1.665788 -1.845254 12 1 0 1.037482 2.559125 -0.287785 13 1 0 -1.337759 2.503668 -0.255569 14 1 0 1.071018 1.720824 -1.868789 15 1 0 0.867179 -0.298391 -0.841434 16 1 0 -0.952449 -0.283106 -0.810724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073286 0.000000 3 C 1.401699 2.142958 0.000000 4 H 2.142479 2.453848 1.073065 0.000000 5 C 1.363611 2.112476 2.400369 3.360879 0.000000 6 H 2.130631 2.457741 3.382801 4.257791 1.072417 7 C 2.393415 3.354948 1.360784 2.114377 2.774864 8 H 3.382241 4.261366 2.139228 2.479445 3.842005 9 C 3.160442 4.006955 2.841067 3.568657 2.961374 10 C 2.800704 3.524567 3.130272 3.984832 2.184416 11 H 4.011754 4.946625 3.564837 4.310054 3.662188 12 H 2.919138 3.336503 3.446331 4.129254 2.525245 13 H 3.470657 4.145841 2.956537 3.383446 3.624195 14 H 3.522963 4.262101 3.984314 4.925775 2.534815 15 H 2.116659 3.053591 2.663230 3.727767 1.063491 16 H 2.632891 3.699149 2.109063 3.055308 2.465137 6 7 8 9 10 6 H 0.000000 7 C 3.845938 0.000000 8 H 4.911166 1.071432 0.000000 9 C 3.755690 2.221330 2.662826 0.000000 10 C 2.674901 2.932666 3.702520 1.381589 0.000000 11 H 4.454626 2.581523 2.762458 1.075054 2.132539 12 H 2.764715 3.602540 4.369268 2.104200 1.072746 13 H 4.414039 2.559521 2.755369 1.072393 2.106708 14 H 2.762487 3.638413 4.407036 2.125414 1.075629 15 H 1.806841 2.505160 3.511000 2.735060 2.184926 16 H 3.477533 1.063893 1.814301 2.132056 2.620362 11 12 13 14 15 11 H 0.000000 12 H 3.004950 0.000000 13 H 1.797309 2.376107 0.000000 14 H 2.443826 1.789817 3.002921 0.000000 15 H 3.143233 2.915635 3.613382 2.274695 0.000000 16 H 2.246002 3.508785 2.867538 3.038035 1.819952 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 1.318373 0.664368 0.296372 2 1 0 1.923687 1.173603 1.021781 3 6 0 1.286529 -0.736953 0.289610 4 1 0 1.874447 -1.279691 1.004631 5 6 0 0.472329 1.378773 -0.499409 6 1 0 0.441610 2.450237 -0.466220 7 6 0 0.405668 -1.395262 -0.511918 8 1 0 0.274223 -2.458061 -0.478060 9 6 0 -1.552738 -0.655010 0.230363 10 6 0 -1.480844 0.724706 0.227906 11 1 0 -2.165217 -1.161883 -0.493301 12 1 0 -1.408876 1.218432 1.177559 13 1 0 -1.502321 -1.155837 1.177284 14 1 0 -2.060525 1.279694 -0.488289 15 1 0 0.015796 0.933049 -1.350245 16 1 0 -0.088729 -0.883276 -1.302684 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5576260 3.6055544 2.3666339 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.4924899743 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.15D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.001035 0.003278 0.008305 Ang= 1.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724184. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.591574533 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0014 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 -0.001621336 -0.006048226 0.000999434 2 1 -0.000134223 0.000761465 0.000056199 3 6 0.002040382 -0.005777166 0.001141800 4 1 -0.000281683 0.000524261 -0.000044137 5 6 0.000165588 0.009940661 -0.002163234 6 1 0.000268390 0.001138820 0.000559617 7 6 -0.001029699 0.016671628 -0.005654535 8 1 -0.000692054 -0.002934351 0.001817687 9 6 0.009291497 0.020801965 -0.001816673 10 6 -0.006587483 0.025563647 -0.007170050 11 1 -0.000022263 -0.007847445 0.001814289 12 1 0.002203147 -0.005367621 0.003810874 13 1 -0.002186390 -0.005183967 0.003264150 14 1 0.000553685 -0.007678642 0.001548094 15 1 0.005186665 -0.014851269 0.000464356 16 1 -0.007154223 -0.019713761 0.001372129 ------------------------------------------------------------------- Cartesian Forces: Max 0.025563647 RMS 0.007480049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011189402 RMS 0.003290026 Search for a saddle point. Step number 7 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.19959 0.00421 0.00606 0.00798 0.01777 Eigenvalues --- 0.01909 0.02170 0.02625 0.03028 0.03186 Eigenvalues --- 0.03503 0.03937 0.04144 0.04596 0.05702 Eigenvalues --- 0.06920 0.07637 0.09256 0.09758 0.11361 Eigenvalues --- 0.12283 0.12901 0.13289 0.14508 0.14825 Eigenvalues --- 0.18344 0.20793 0.24251 0.26503 0.28935 Eigenvalues --- 0.36876 0.37210 0.37727 0.37987 0.39524 Eigenvalues --- 0.39904 0.40468 0.40872 0.41023 0.42143 Eigenvalues --- 0.47701 0.81101 Eigenvectors required to have negative eigenvalues: A25 A26 R10 R13 R16 1 0.48473 0.45725 -0.29329 0.23339 0.22624 D16 R3 R5 D14 D8 1 -0.21013 -0.18598 -0.17065 0.14928 0.14895 RFO step: Lambda0=4.966699300D-05 Lambda=-1.74036194D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.588 Iteration 1 RMS(Cart)= 0.03566181 RMS(Int)= 0.00185211 Iteration 2 RMS(Cart)= 0.00163969 RMS(Int)= 0.00077087 Iteration 3 RMS(Cart)= 0.00000370 RMS(Int)= 0.00077086 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02822 0.00011 0.00000 0.00099 0.00099 2.02921 R2 2.64883 0.00157 0.00000 -0.00511 -0.00528 2.64355 R3 2.57685 0.00266 0.00000 0.03674 0.03626 2.61312 R4 2.02780 0.00016 0.00000 0.00086 0.00086 2.02866 R5 2.57151 0.00221 0.00000 0.03255 0.03285 2.60436 R6 2.02658 0.00035 0.00000 0.00106 0.00106 2.02763 R7 2.00971 0.00041 0.00000 0.00211 0.00180 2.01150 R8 2.02471 0.00048 0.00000 0.00142 0.00142 2.02613 R9 2.01047 -0.00119 0.00000 -0.00139 -0.00094 2.00952 R10 2.61083 -0.00147 0.00000 -0.01221 -0.01205 2.59878 R11 2.03156 -0.00024 0.00000 -0.00160 -0.00160 2.02996 R12 2.02653 -0.00011 0.00000 -0.00168 -0.00168 2.02485 R13 4.02900 0.01119 0.00000 0.19774 0.19777 4.22677 R14 2.02720 -0.00018 0.00000 -0.00253 -0.00253 2.02467 R15 2.03264 -0.00007 0.00000 -0.00222 -0.00222 2.03042 R16 4.12891 0.00952 0.00000 0.13807 0.13807 4.26699 A1 2.08335 -0.00244 0.00000 -0.00649 -0.00645 2.07691 A2 2.08952 -0.00181 0.00000 -0.00621 -0.00618 2.08334 A3 2.10233 0.00388 0.00000 0.00852 0.00789 2.11022 A4 2.08287 -0.00206 0.00000 -0.00639 -0.00682 2.07605 A5 2.09577 0.00378 0.00000 0.00742 0.00754 2.10331 A6 2.09724 -0.00207 0.00000 -0.00557 -0.00596 2.09127 A7 2.12134 0.00044 0.00000 -0.01372 -0.01362 2.10772 A8 2.11024 -0.00262 0.00000 -0.00292 -0.00353 2.10671 A9 2.01662 0.00148 0.00000 0.00777 0.00773 2.02435 A10 2.14204 -0.00044 0.00000 -0.01027 -0.01321 2.12882 A11 2.10111 -0.00199 0.00000 0.00486 0.00329 2.10440 A12 2.03067 0.00169 0.00000 -0.01134 -0.01431 2.01636 A13 2.09358 0.00146 0.00000 0.00299 0.00246 2.09604 A14 2.05501 0.00008 0.00000 0.02278 0.02275 2.07775 A15 1.64076 0.00697 0.00000 0.03528 0.03567 1.67643 A16 1.98338 0.00113 0.00000 0.01287 0.01087 1.99425 A17 1.42701 -0.00631 0.00000 -0.06793 -0.06822 1.35879 A18 2.15632 -0.00571 0.00000 -0.04357 -0.04428 2.11203 A19 2.05052 0.00103 0.00000 0.02628 0.02526 2.07579 A20 2.08106 0.00236 0.00000 0.00985 0.00873 2.08979 A21 1.70334 0.00092 0.00000 0.00565 0.00612 1.70945 A22 1.96939 0.00072 0.00000 0.01915 0.01698 1.98636 A23 2.15265 -0.00370 0.00000 -0.04458 -0.04418 2.10847 A24 1.40912 -0.00352 0.00000 -0.05457 -0.05497 1.35415 A25 1.32446 -0.00173 0.00000 -0.04979 -0.05019 1.27427 A26 1.40622 -0.00224 0.00000 -0.10289 -0.10200 1.30423 D1 -0.00898 0.00014 0.00000 0.00240 0.00242 -0.00656 D2 3.00319 -0.00299 0.00000 -0.03803 -0.03800 2.96519 D3 -3.01481 0.00345 0.00000 0.03825 0.03839 -2.97642 D4 -0.00264 0.00031 0.00000 -0.00218 -0.00203 -0.00467 D5 0.07276 0.00043 0.00000 -0.00414 -0.00427 0.06849 D6 2.92074 -0.00219 0.00000 -0.03921 -0.03901 2.88173 D7 3.07811 -0.00294 0.00000 -0.04014 -0.04039 3.03773 D8 -0.35709 -0.00555 0.00000 -0.07521 -0.07513 -0.43222 D9 -3.02887 0.00171 0.00000 -0.00181 -0.00159 -3.03046 D10 0.26476 0.00750 0.00000 0.13431 0.13432 0.39908 D11 -0.01777 -0.00145 0.00000 -0.04263 -0.04242 -0.06018 D12 -3.00732 0.00434 0.00000 0.09350 0.09349 -2.91383 D13 1.66561 0.00147 0.00000 0.02658 0.02624 1.69185 D14 -1.75288 -0.00111 0.00000 -0.00984 -0.01025 -1.76313 D15 -1.63198 0.00064 0.00000 -0.05038 -0.05048 -1.68246 D16 1.65228 0.00623 0.00000 0.07737 0.07710 1.72938 D17 2.51072 0.00611 0.00000 0.08416 0.08453 2.59525 D18 0.02492 -0.00066 0.00000 -0.01068 -0.01082 0.01410 D19 -1.43416 0.00271 0.00000 0.04818 0.04853 -1.38563 D20 -0.03205 0.00099 0.00000 0.01071 0.01111 -0.02094 D21 -2.51785 -0.00579 0.00000 -0.08413 -0.08423 -2.60209 D22 2.30625 -0.00241 0.00000 -0.02527 -0.02488 2.28137 D23 -2.32741 0.00281 0.00000 0.02594 0.02610 -2.30131 D24 1.46998 -0.00396 0.00000 -0.06891 -0.06925 1.40073 D25 0.01090 -0.00059 0.00000 -0.01005 -0.00989 0.00101 D26 2.06777 -0.00050 0.00000 -0.00350 -0.00300 2.06477 D27 -2.12610 0.00010 0.00000 -0.00482 -0.00603 -2.13212 D28 -0.15453 -0.00340 0.00000 -0.03943 -0.03743 -0.19196 D29 -2.08366 0.00295 0.00000 0.02289 0.02296 -2.06070 D30 0.18821 0.00258 0.00000 0.03269 0.03204 0.22025 D31 2.13093 0.00088 0.00000 0.01697 0.01772 2.14866 Item Value Threshold Converged? Maximum Force 0.011189 0.000450 NO RMS Force 0.003290 0.000300 NO Maximum Displacement 0.156365 0.001800 NO RMS Displacement 0.036114 0.001200 NO Predicted change in Energy=-8.642086D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664287 0.087220 1.220872 2 1 0 1.197162 0.288031 2.131249 3 6 0 -0.733499 0.039255 1.249714 4 1 0 -1.239738 0.198390 2.182903 5 6 0 1.350507 0.082589 0.020363 6 1 0 2.415039 0.214744 -0.003808 7 6 0 -1.456321 -0.008200 0.077269 8 1 0 -2.526567 0.055410 0.067155 9 6 0 -0.823077 1.860952 -0.915631 10 6 0 0.551620 1.890174 -0.939516 11 1 0 -1.372820 1.641240 -1.811975 12 1 0 1.067535 2.555405 -0.276783 13 1 0 -1.344813 2.489272 -0.221995 14 1 0 1.072681 1.705272 -1.860794 15 1 0 0.912651 -0.337141 -0.854363 16 1 0 -1.009990 -0.365851 -0.819214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073810 0.000000 3 C 1.398906 2.136924 0.000000 4 H 2.136159 2.439095 1.073519 0.000000 5 C 1.382801 2.126396 2.419972 3.376293 0.000000 6 H 2.140381 2.459078 3.393435 4.259033 1.072976 7 C 2.411205 3.368613 1.378170 2.126801 2.808872 8 H 3.393173 4.263889 2.147976 2.480476 3.877452 9 C 3.150082 3.979814 2.831134 3.540992 2.960258 10 C 2.816134 3.523235 3.141681 3.977512 2.197033 11 H 3.970257 4.897448 3.514119 4.249539 3.633644 12 H 2.915049 3.310046 3.450352 4.114497 2.506628 13 H 3.447927 4.104249 2.922707 3.323058 3.621548 14 H 3.504503 4.237980 3.963983 4.895861 2.499808 15 H 2.132690 3.063604 2.697893 3.760925 1.064442 16 H 2.677765 3.742234 2.126270 3.063308 2.545179 6 7 8 9 10 6 H 0.000000 7 C 3.878621 0.000000 8 H 4.944683 1.072183 0.000000 9 C 3.745239 2.209203 2.669780 0.000000 10 C 2.674873 2.944402 3.722228 1.375215 0.000000 11 H 4.433084 2.509356 2.716085 1.074209 2.127586 12 H 2.714585 3.614868 4.391564 2.113008 1.071408 13 H 4.399724 2.517809 2.720999 1.071506 2.114288 14 H 2.733495 3.617723 4.403818 2.124022 1.074452 15 H 1.812510 2.566743 3.582110 2.801449 2.257992 16 H 3.568305 1.063394 1.806410 2.236713 2.746406 11 12 13 14 15 11 H 0.000000 12 H 3.024540 0.000000 13 H 1.802215 2.413876 0.000000 14 H 2.446826 1.797733 3.024003 0.000000 15 H 3.170866 2.953711 3.672144 2.282534 0.000000 16 H 2.268399 3.625476 2.936069 3.116401 1.923177 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 1.309353 0.682727 0.295447 2 1 0 1.887503 1.195950 1.040706 3 6 0 1.297123 -0.716119 0.291116 4 1 0 1.871165 -1.243065 1.029525 5 6 0 0.441077 1.403087 -0.504126 6 1 0 0.385919 2.472096 -0.430266 7 6 0 0.412126 -1.405631 -0.509324 8 1 0 0.312624 -2.471964 -0.458263 9 6 0 -1.533217 -0.673612 0.239251 10 6 0 -1.506026 0.701320 0.232940 11 1 0 -2.089181 -1.204808 -0.510855 12 1 0 -1.420097 1.222352 1.165172 13 1 0 -1.448369 -1.191344 1.173531 14 1 0 -2.053485 1.241750 -0.517174 15 1 0 0.038005 0.975479 -1.391663 16 1 0 -0.006700 -0.947083 -1.372531 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4815367 3.6121066 2.3586820 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6950159765 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.000787 0.001130 -0.008305 Ang= 0.96 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.598984036 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0019 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 0.003730276 -0.004544821 -0.011882717 2 1 0.000146648 0.000355768 -0.000361776 3 6 -0.001886395 -0.004150262 -0.009848731 4 1 -0.000586608 0.000331118 -0.000436034 5 6 -0.009885412 0.009816775 0.012323710 6 1 0.000023293 -0.000176537 0.000081487 7 6 0.007142047 0.011706224 0.006966329 8 1 -0.000525047 -0.000939094 0.002056595 9 6 -0.001036728 0.009353875 -0.000118758 10 6 0.001735891 0.012276430 -0.002963639 11 1 0.000454069 -0.003208955 0.000486110 12 1 0.000781616 -0.002354192 0.002081276 13 1 -0.000671650 -0.002174855 0.001466165 14 1 -0.000137586 -0.003570819 0.000432617 15 1 0.003645407 -0.010347652 -0.000113342 16 1 -0.002929822 -0.012373004 -0.000169293 ------------------------------------------------------------------- Cartesian Forces: Max 0.012373004 RMS 0.005509688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013934807 RMS 0.002806960 Search for a saddle point. Step number 8 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19676 0.00467 0.00629 0.00828 0.01592 Eigenvalues --- 0.01955 0.02185 0.02628 0.03071 0.03151 Eigenvalues --- 0.03470 0.03908 0.04171 0.04569 0.05725 Eigenvalues --- 0.06878 0.07588 0.09376 0.09774 0.11311 Eigenvalues --- 0.12158 0.12824 0.13229 0.14486 0.14768 Eigenvalues --- 0.18052 0.20784 0.24424 0.26366 0.30359 Eigenvalues --- 0.36875 0.37211 0.37727 0.37989 0.39450 Eigenvalues --- 0.39900 0.40453 0.40862 0.41023 0.42169 Eigenvalues --- 0.47566 0.81104 Eigenvectors required to have negative eigenvalues: A25 A26 R10 R13 R16 1 0.48226 0.45102 -0.29724 0.23572 0.22660 D16 R3 R5 D8 D14 1 -0.20873 -0.17952 -0.16964 0.15062 0.14984 RFO step: Lambda0=1.282273665D-05 Lambda=-9.69053303D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.692 Iteration 1 RMS(Cart)= 0.03168634 RMS(Int)= 0.00149906 Iteration 2 RMS(Cart)= 0.00168072 RMS(Int)= 0.00056668 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00056668 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02921 -0.00017 0.00000 0.00063 0.00063 2.02984 R2 2.64355 -0.00242 0.00000 0.00145 0.00144 2.64499 R3 2.61312 -0.01393 0.00000 -0.05738 -0.05743 2.55569 R4 2.02866 -0.00005 0.00000 0.00091 0.00091 2.02957 R5 2.60436 -0.01129 0.00000 -0.03985 -0.03982 2.56455 R6 2.02763 0.00000 0.00000 0.00104 0.00104 2.02867 R7 2.01150 0.00067 0.00000 0.01027 0.01014 2.02165 R8 2.02613 0.00045 0.00000 0.00235 0.00235 2.02848 R9 2.00952 0.00070 0.00000 0.01174 0.01187 2.02139 R10 2.59878 0.00250 0.00000 0.02066 0.02067 2.61945 R11 2.02996 0.00002 0.00000 -0.00064 -0.00064 2.02932 R12 2.02485 0.00000 0.00000 -0.00047 -0.00047 2.02438 R13 4.22677 0.00549 0.00000 0.17573 0.17555 4.40232 R14 2.02467 0.00020 0.00000 -0.00062 -0.00062 2.02404 R15 2.03042 0.00018 0.00000 -0.00107 -0.00107 2.02935 R16 4.26699 0.00480 0.00000 0.18270 0.18289 4.44988 A1 2.07691 -0.00111 0.00000 -0.01133 -0.01124 2.06567 A2 2.08334 -0.00149 0.00000 -0.00070 -0.00070 2.08265 A3 2.11022 0.00232 0.00000 0.00631 0.00560 2.11582 A4 2.07605 -0.00101 0.00000 -0.00678 -0.00671 2.06934 A5 2.10331 0.00281 0.00000 0.00980 0.00924 2.11255 A6 2.09127 -0.00206 0.00000 -0.00769 -0.00760 2.08367 A7 2.10772 0.00005 0.00000 -0.00291 -0.00443 2.10329 A8 2.10671 -0.00073 0.00000 -0.00089 -0.00314 2.10357 A9 2.02435 -0.00008 0.00000 -0.02628 -0.02754 1.99682 A10 2.12882 -0.00143 0.00000 -0.01896 -0.02047 2.10836 A11 2.10440 -0.00122 0.00000 -0.00112 -0.00311 2.10129 A12 2.01636 0.00178 0.00000 -0.00625 -0.00796 2.00840 A13 2.09604 0.00064 0.00000 -0.00580 -0.00574 2.09031 A14 2.07775 -0.00009 0.00000 -0.00330 -0.00353 2.07422 A15 1.67643 0.00139 0.00000 0.01060 0.01067 1.68710 A16 1.99425 0.00056 0.00000 0.02601 0.02572 2.01997 A17 1.35879 -0.00202 0.00000 -0.03525 -0.03522 1.32357 A18 2.11203 -0.00159 0.00000 -0.01178 -0.01183 2.10020 A19 2.07579 0.00033 0.00000 0.00784 0.00716 2.08294 A20 2.08979 0.00082 0.00000 0.00060 0.00037 2.09016 A21 1.70945 -0.00086 0.00000 0.00808 0.00852 1.71797 A22 1.98636 0.00053 0.00000 0.02353 0.02263 2.00899 A23 2.10847 -0.00108 0.00000 -0.02919 -0.02912 2.07935 A24 1.35415 -0.00090 0.00000 -0.04151 -0.04181 1.31234 A25 1.27427 -0.00388 0.00000 -0.07987 -0.08000 1.19426 A26 1.30423 -0.00457 0.00000 -0.07842 -0.07876 1.22546 D1 -0.00656 0.00013 0.00000 -0.00234 -0.00218 -0.00874 D2 2.96519 -0.00177 0.00000 -0.03442 -0.03420 2.93099 D3 -2.97642 0.00215 0.00000 0.03603 0.03600 -2.94042 D4 -0.00467 0.00025 0.00000 0.00396 0.00399 -0.00069 D5 0.06849 0.00079 0.00000 0.02941 0.02956 0.09805 D6 2.88173 -0.00194 0.00000 -0.08338 -0.08314 2.79859 D7 3.03773 -0.00120 0.00000 -0.01013 -0.01000 3.02773 D8 -0.43222 -0.00393 0.00000 -0.12292 -0.12270 -0.55492 D9 -3.03046 0.00103 0.00000 -0.00044 -0.00011 -3.03057 D10 0.39908 0.00441 0.00000 0.11084 0.11048 0.50956 D11 -0.06018 -0.00078 0.00000 -0.03269 -0.03228 -0.09246 D12 -2.91383 0.00261 0.00000 0.07859 0.07830 -2.83553 D13 1.69185 0.00180 0.00000 0.06823 0.06776 1.75961 D14 -1.76313 -0.00077 0.00000 -0.03546 -0.03463 -1.79775 D15 -1.68246 -0.00078 0.00000 -0.05793 -0.05779 -1.74025 D16 1.72938 0.00287 0.00000 0.04861 0.04883 1.77821 D17 2.59525 0.00304 0.00000 0.05643 0.05653 2.65178 D18 0.01410 -0.00040 0.00000 -0.01338 -0.01343 0.00067 D19 -1.38563 0.00108 0.00000 0.02994 0.03001 -1.35561 D20 -0.02094 0.00052 0.00000 0.01311 0.01316 -0.00778 D21 -2.60209 -0.00292 0.00000 -0.05669 -0.05680 -2.65889 D22 2.28137 -0.00143 0.00000 -0.01338 -0.01336 2.26801 D23 -2.30131 0.00150 0.00000 0.02173 0.02194 -2.27936 D24 1.40073 -0.00194 0.00000 -0.04808 -0.04802 1.35272 D25 0.00101 -0.00046 0.00000 -0.00476 -0.00458 -0.00357 D26 2.06477 -0.00143 0.00000 -0.02090 -0.02117 2.04360 D27 -2.13212 -0.00103 0.00000 -0.02882 -0.02913 -2.16126 D28 -0.19196 -0.00151 0.00000 -0.01827 -0.01822 -0.21017 D29 -2.06070 0.00204 0.00000 0.02254 0.02288 -2.03782 D30 0.22025 0.00096 0.00000 0.02017 0.02008 0.24033 D31 2.14866 0.00109 0.00000 0.02492 0.02549 2.17414 Item Value Threshold Converged? Maximum Force 0.013935 0.000450 NO RMS Force 0.002807 0.000300 NO Maximum Displacement 0.126247 0.001800 NO RMS Displacement 0.032181 0.001200 NO Predicted change in Energy=-5.155116D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666616 0.079862 1.190935 2 1 0 1.188385 0.297185 2.104340 3 6 0 -0.731967 0.032716 1.219363 4 1 0 -1.232790 0.207072 2.153309 5 6 0 1.343847 0.099376 0.020467 6 1 0 2.408005 0.240424 0.008810 7 6 0 -1.454716 0.005818 0.071046 8 1 0 -2.525855 0.071931 0.094096 9 6 0 -0.830736 1.884964 -0.910610 10 6 0 0.554847 1.916609 -0.934531 11 1 0 -1.373765 1.634652 -1.802608 12 1 0 1.076824 2.563617 -0.259159 13 1 0 -1.349824 2.506013 -0.208875 14 1 0 1.077492 1.691222 -1.845174 15 1 0 0.954881 -0.402043 -0.840798 16 1 0 -1.046588 -0.432658 -0.815166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074142 0.000000 3 C 1.399667 2.130935 0.000000 4 H 2.133094 2.423346 1.074001 0.000000 5 C 1.352412 2.099006 2.398083 3.346591 0.000000 6 H 2.110837 2.425271 3.371647 4.225561 1.073528 7 C 2.399934 3.347411 1.357099 2.103704 2.800583 8 H 3.375647 4.229350 2.117970 2.435290 3.870500 9 C 3.149118 3.960785 2.824422 3.516328 2.963788 10 C 2.811359 3.501235 3.137548 3.956377 2.199291 11 H 3.942313 4.859802 3.480002 4.207985 3.614705 12 H 2.905182 3.276475 3.444301 4.087496 2.494389 13 H 3.451334 4.083184 2.922124 3.298293 3.619442 14 H 3.461685 4.189785 3.926343 4.850564 2.466888 15 H 2.107906 3.035998 2.697913 3.757872 1.069810 16 H 2.687413 3.748506 2.110655 3.042330 2.587572 6 7 8 9 10 6 H 0.000000 7 C 3.870339 0.000000 8 H 4.937473 1.073426 0.000000 9 C 3.746904 2.210019 2.677676 0.000000 10 C 2.670896 2.949687 3.735190 1.386151 0.000000 11 H 4.418925 2.483996 2.714203 1.073870 2.133683 12 H 2.690924 3.613871 4.394609 2.126910 1.071077 13 H 4.393354 2.518002 2.720220 1.071255 2.121732 14 H 2.704133 3.595075 4.400794 2.133608 1.073884 15 H 1.801712 2.608441 3.635135 2.902362 2.354775 16 H 3.614719 1.069673 1.808203 2.329607 2.845681 11 12 13 14 15 11 H 0.000000 12 H 3.041480 0.000000 13 H 1.816543 2.427853 0.000000 14 H 2.452280 1.810115 3.038622 0.000000 15 H 3.239723 3.024618 3.764012 2.324987 0.000000 16 H 2.314273 3.714255 3.015846 3.175453 2.001868 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 1.299487 0.679393 0.292333 2 1 0 1.856537 1.180579 1.061937 3 6 0 1.278910 -0.720121 0.290854 4 1 0 1.826435 -1.242563 1.052924 5 6 0 0.456180 1.393829 -0.487046 6 1 0 0.408639 2.462875 -0.401364 7 6 0 0.409818 -1.406362 -0.493666 8 1 0 0.326413 -2.473884 -0.418274 9 6 0 -1.544460 -0.671587 0.230964 10 6 0 -1.510830 0.714140 0.224132 11 1 0 -2.064656 -1.196096 -0.548449 12 1 0 -1.418139 1.241504 1.151764 13 1 0 -1.469369 -1.185755 1.167755 14 1 0 -2.005735 1.255447 -0.560268 15 1 0 0.135277 1.011443 -1.433247 16 1 0 0.069969 -0.989303 -1.418201 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4871991 3.6327730 2.3649913 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.1517361978 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.000705 0.006036 0.002574 Ang= 0.76 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724184. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602157818 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0015 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 -0.009982043 -0.000548252 0.015105827 2 1 -0.000146749 0.000542480 0.000281566 3 6 0.006851884 -0.001438409 0.009398386 4 1 0.000153947 0.000432146 0.000193560 5 6 0.008422555 -0.001062073 -0.013982459 6 1 0.000433185 0.001043822 0.000109274 7 6 -0.004972178 0.001264709 -0.009878961 8 1 -0.000245234 0.000240330 0.000136029 9 6 0.013004681 0.004125483 -0.000376049 10 6 -0.010547122 0.003976660 -0.002259070 11 1 -0.000195414 -0.000635103 0.000798214 12 1 0.000560058 -0.001168602 0.000550581 13 1 -0.001645476 -0.001848890 0.000141969 14 1 -0.000160527 -0.000477750 0.000154959 15 1 0.000973557 -0.001221375 -0.000666590 16 1 -0.002505124 -0.003225175 0.000292766 ------------------------------------------------------------------- Cartesian Forces: Max 0.015105827 RMS 0.005013752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017385188 RMS 0.002808402 Search for a saddle point. Step number 9 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19481 0.00465 0.00638 0.00927 0.01198 Eigenvalues --- 0.01934 0.02166 0.02557 0.03045 0.03155 Eigenvalues --- 0.03450 0.03853 0.04140 0.04551 0.05667 Eigenvalues --- 0.06886 0.07547 0.09413 0.09782 0.11148 Eigenvalues --- 0.11986 0.12740 0.13166 0.14473 0.14672 Eigenvalues --- 0.17887 0.20805 0.24833 0.26254 0.33693 Eigenvalues --- 0.36876 0.37215 0.37726 0.38002 0.39333 Eigenvalues --- 0.39898 0.40442 0.40858 0.41033 0.42749 Eigenvalues --- 0.47380 0.81034 Eigenvectors required to have negative eigenvalues: A25 A26 R10 R13 R16 1 0.48169 0.45326 -0.29858 0.23034 0.22157 D16 R3 R5 D8 D14 1 -0.20737 -0.17854 -0.16846 0.15545 0.14819 RFO step: Lambda0=1.738599460D-06 Lambda=-4.85074124D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.838 Iteration 1 RMS(Cart)= 0.03980649 RMS(Int)= 0.00179564 Iteration 2 RMS(Cart)= 0.00190522 RMS(Int)= 0.00055508 Iteration 3 RMS(Cart)= 0.00000456 RMS(Int)= 0.00055506 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00055506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02984 0.00028 0.00000 0.00052 0.00052 2.03036 R2 2.64499 -0.00151 0.00000 -0.01172 -0.01173 2.63326 R3 2.55569 0.01739 0.00000 0.06978 0.06936 2.62505 R4 2.02957 0.00017 0.00000 0.00112 0.00112 2.03069 R5 2.56455 0.01127 0.00000 0.04477 0.04519 2.60973 R6 2.02867 0.00057 0.00000 0.00236 0.00236 2.03103 R7 2.02165 0.00081 0.00000 0.00235 0.00203 2.02368 R8 2.02848 0.00026 0.00000 0.00247 0.00247 2.03096 R9 2.02139 0.00044 0.00000 0.00681 0.00714 2.02853 R10 2.61945 -0.00889 0.00000 -0.05457 -0.05456 2.56489 R11 2.02932 -0.00042 0.00000 -0.00079 -0.00079 2.02853 R12 2.02438 -0.00018 0.00000 -0.00075 -0.00075 2.02362 R13 4.40232 0.00239 0.00000 0.19398 0.19413 4.59645 R14 2.02404 -0.00009 0.00000 -0.00076 -0.00076 2.02328 R15 2.02935 -0.00011 0.00000 -0.00080 -0.00080 2.02855 R16 4.44988 0.00200 0.00000 0.13103 0.13087 4.58075 A1 2.06567 -0.00006 0.00000 0.00163 0.00132 2.06699 A2 2.08265 0.00050 0.00000 -0.00564 -0.00595 2.07670 A3 2.11582 -0.00064 0.00000 -0.00349 -0.00362 2.11220 A4 2.06934 -0.00038 0.00000 -0.00727 -0.00792 2.06142 A5 2.11255 -0.00019 0.00000 0.01308 0.01389 2.12644 A6 2.08367 0.00036 0.00000 -0.01215 -0.01280 2.07087 A7 2.10329 0.00005 0.00000 -0.01373 -0.01373 2.08956 A8 2.10357 -0.00006 0.00000 0.00229 0.00207 2.10564 A9 1.99682 0.00033 0.00000 0.00037 0.00028 1.99709 A10 2.10836 -0.00033 0.00000 -0.03311 -0.03416 2.07420 A11 2.10129 0.00072 0.00000 0.01942 0.01980 2.12109 A12 2.00840 -0.00052 0.00000 -0.00684 -0.00774 2.00066 A13 2.09031 0.00003 0.00000 0.00221 0.00195 2.09226 A14 2.07422 0.00090 0.00000 0.03494 0.03539 2.10961 A15 1.68710 0.00355 0.00000 0.04723 0.04768 1.73477 A16 2.01997 -0.00067 0.00000 -0.01699 -0.01853 2.00144 A17 1.32357 -0.00156 0.00000 -0.03517 -0.03546 1.28811 A18 2.10020 -0.00313 0.00000 -0.06755 -0.06851 2.03170 A19 2.08294 -0.00001 0.00000 0.01954 0.01913 2.10207 A20 2.09016 0.00028 0.00000 0.00370 0.00329 2.09346 A21 1.71797 0.00120 0.00000 0.01172 0.01197 1.72994 A22 2.00899 0.00002 0.00000 0.00248 0.00156 2.01056 A23 2.07935 -0.00134 0.00000 -0.04950 -0.04923 2.03012 A24 1.31234 -0.00049 0.00000 -0.01996 -0.02027 1.29207 A25 1.19426 0.00144 0.00000 -0.04018 -0.04124 1.15303 A26 1.22546 0.00100 0.00000 -0.08951 -0.08852 1.13695 D1 -0.00874 0.00023 0.00000 0.00648 0.00642 -0.00232 D2 2.93099 -0.00091 0.00000 -0.03084 -0.03076 2.90023 D3 -2.94042 0.00127 0.00000 0.04795 0.04791 -2.89251 D4 -0.00069 0.00013 0.00000 0.01062 0.01073 0.01005 D5 0.09805 -0.00033 0.00000 0.00506 0.00490 0.10295 D6 2.79859 0.00059 0.00000 -0.02395 -0.02383 2.77475 D7 3.02773 -0.00145 0.00000 -0.03594 -0.03596 2.99176 D8 -0.55492 -0.00053 0.00000 -0.06495 -0.06469 -0.61962 D9 -3.03057 0.00138 0.00000 0.04696 0.04678 -2.98379 D10 0.50956 0.00187 0.00000 0.10854 0.10827 0.61783 D11 -0.09246 0.00014 0.00000 0.00992 0.00998 -0.08248 D12 -2.83553 0.00063 0.00000 0.07150 0.07148 -2.76405 D13 1.75961 -0.00105 0.00000 0.01245 0.01221 1.77182 D14 -1.79775 -0.00024 0.00000 -0.01832 -0.01849 -1.81624 D15 -1.74025 0.00066 0.00000 -0.02936 -0.03065 -1.77090 D16 1.77821 0.00111 0.00000 0.03507 0.03456 1.81277 D17 2.65178 0.00058 0.00000 0.04438 0.04447 2.69625 D18 0.00067 -0.00007 0.00000 -0.01460 -0.01464 -0.01397 D19 -1.35561 -0.00018 0.00000 0.00182 0.00202 -1.35359 D20 -0.00778 0.00017 0.00000 0.00288 0.00334 -0.00444 D21 -2.65889 -0.00048 0.00000 -0.05610 -0.05577 -2.71466 D22 2.26801 -0.00058 0.00000 -0.03968 -0.03911 2.22890 D23 -2.27936 0.00077 0.00000 0.03029 0.03011 -2.24925 D24 1.35272 0.00012 0.00000 -0.02869 -0.02901 1.32371 D25 -0.00357 0.00001 0.00000 -0.01227 -0.01235 -0.01592 D26 2.04360 0.00114 0.00000 -0.01245 -0.01217 2.03143 D27 -2.16126 0.00038 0.00000 -0.02051 -0.02163 -2.18289 D28 -0.21017 -0.00110 0.00000 -0.05626 -0.05382 -0.26399 D29 -2.03782 0.00056 0.00000 0.02398 0.02380 -2.01402 D30 0.24033 0.00067 0.00000 0.02675 0.02646 0.26679 D31 2.17414 0.00054 0.00000 0.02322 0.02365 2.19779 Item Value Threshold Converged? Maximum Force 0.017385 0.000450 NO RMS Force 0.002808 0.000300 NO Maximum Displacement 0.164805 0.001800 NO RMS Displacement 0.040519 0.001200 NO Predicted change in Energy=-2.692064D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662126 0.074243 1.196938 2 1 0 1.174601 0.320215 2.108662 3 6 0 -0.730659 0.032621 1.209257 4 1 0 -1.235460 0.246785 2.133414 5 6 0 1.366952 0.101150 0.000217 6 1 0 2.427986 0.272150 0.010426 7 6 0 -1.468966 0.004524 0.042507 8 1 0 -2.535773 0.120905 0.101098 9 6 0 -0.808925 1.891146 -0.894733 10 6 0 0.546993 1.936756 -0.934949 11 1 0 -1.361866 1.636704 -1.778934 12 1 0 1.089745 2.550989 -0.246121 13 1 0 -1.356812 2.463009 -0.173953 14 1 0 1.064106 1.705914 -1.846883 15 1 0 1.013911 -0.440480 -0.853476 16 1 0 -1.123303 -0.519869 -0.828025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074418 0.000000 3 C 1.393462 2.126419 0.000000 4 H 2.123109 2.411306 1.074596 0.000000 5 C 1.389116 2.128505 2.422075 3.368128 0.000000 6 H 2.136642 2.444561 3.386976 4.234212 1.074774 7 C 2.424690 3.370030 1.381011 2.117807 2.837878 8 H 3.380769 4.223377 2.119964 2.415982 3.904078 9 C 3.136911 3.927159 2.808382 3.472107 2.956257 10 C 2.833223 3.502951 3.139386 3.930394 2.217277 11 H 3.923472 4.824957 3.449751 4.153832 3.601353 12 H 2.898197 3.244774 3.431351 4.046989 2.477748 13 H 3.414916 4.026159 2.865680 3.201612 3.609377 14 H 3.476892 4.192697 3.919321 4.822844 2.465514 15 H 2.143103 3.062473 2.742666 3.801778 1.070884 16 H 2.764272 3.822334 2.147075 3.061120 2.696853 6 7 8 9 10 6 H 0.000000 7 C 3.906262 0.000000 8 H 4.966891 1.074735 0.000000 9 C 3.730690 2.207581 2.665978 0.000000 10 C 2.683800 2.958553 3.724803 1.357281 0.000000 11 H 4.407583 2.448087 2.685186 1.073450 2.108574 12 H 2.655149 3.621435 4.378384 2.112116 1.070675 13 H 4.377049 2.470543 2.636485 1.070856 2.116727 14 H 2.713935 3.589007 4.389306 2.109299 1.073461 15 H 1.803822 2.676844 3.718417 2.959884 2.424026 16 H 3.733892 1.073450 1.808019 2.432339 2.972596 11 12 13 14 15 11 H 0.000000 12 H 3.032462 0.000000 13 H 1.805206 2.449202 0.000000 14 H 2.427909 1.810317 3.038541 0.000000 15 H 3.288690 3.053444 3.809505 2.365668 0.000000 16 H 2.368954 3.829668 3.062662 3.282825 2.138840 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 1.298808 0.694377 0.299656 2 1 0 1.821928 1.198013 1.091534 3 6 0 1.286039 -0.699016 0.294187 4 1 0 1.803312 -1.213208 1.083358 5 6 0 0.425134 1.421420 -0.498933 6 1 0 0.355115 2.487181 -0.378972 7 6 0 0.419828 -1.416441 -0.507169 8 1 0 0.345994 -2.479691 -0.368955 9 6 0 -1.521723 -0.677184 0.239351 10 6 0 -1.533505 0.680009 0.229323 11 1 0 -2.020312 -1.222040 -0.539646 12 1 0 -1.422309 1.230184 1.141073 13 1 0 -1.397500 -1.218854 1.154716 14 1 0 -2.030065 1.205728 -0.564002 15 1 0 0.150323 1.066237 -1.471104 16 1 0 0.146040 -1.072543 -1.486490 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4144823 3.6264294 2.3589348 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2928359368 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.000448 0.000458 -0.007796 Ang= 0.90 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602075217 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0020 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 0.006462783 0.000804823 -0.015929612 2 1 0.000281109 -0.000173393 -0.000417035 3 6 -0.002594655 -0.001712829 -0.007298999 4 1 -0.000332395 0.000085808 -0.000246565 5 6 -0.007231774 -0.001270954 0.015883686 6 1 -0.000290249 0.000363413 0.000415655 7 6 0.004049539 -0.000079646 0.009677645 8 1 -0.000108381 -0.000412679 -0.000912836 9 6 -0.020802374 -0.003383545 -0.000653324 10 6 0.019691036 -0.002555900 0.000826090 11 1 -0.000153951 0.000828397 -0.000857630 12 1 0.000024948 0.000608196 -0.000400510 13 1 0.001033831 0.001052146 -0.000173693 14 1 0.000161741 0.001172356 -0.000566506 15 1 -0.001512913 0.001769094 -0.000563537 16 1 0.001321707 0.002904713 0.001217173 ------------------------------------------------------------------- Cartesian Forces: Max 0.020802374 RMS 0.005845430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017916674 RMS 0.003262900 Search for a saddle point. Step number 10 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19138 0.00459 0.00646 0.00702 0.01175 Eigenvalues --- 0.01929 0.02157 0.02571 0.03020 0.03130 Eigenvalues --- 0.03455 0.03882 0.04124 0.04516 0.05609 Eigenvalues --- 0.06831 0.07502 0.09452 0.09959 0.11041 Eigenvalues --- 0.11847 0.12647 0.13091 0.14431 0.14554 Eigenvalues --- 0.17595 0.20840 0.25589 0.26623 0.36816 Eigenvalues --- 0.36968 0.37325 0.37726 0.38087 0.39229 Eigenvalues --- 0.39893 0.40430 0.40854 0.41041 0.44080 Eigenvalues --- 0.47608 0.80864 Eigenvectors required to have negative eigenvalues: A25 A26 R10 R13 R16 1 0.47798 0.44138 -0.30286 0.23939 0.22774 D16 R3 R5 D8 D14 1 -0.20236 -0.17244 -0.16763 0.15445 0.14731 RFO step: Lambda0=7.178926792D-06 Lambda=-2.39067189D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01616514 RMS(Int)= 0.00024360 Iteration 2 RMS(Cart)= 0.00027022 RMS(Int)= 0.00010635 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00010635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03036 -0.00026 0.00000 0.00034 0.00034 2.03070 R2 2.63326 -0.00033 0.00000 0.00164 0.00167 2.63493 R3 2.62505 -0.01668 0.00000 -0.03651 -0.03650 2.58855 R4 2.03069 -0.00004 0.00000 -0.00044 -0.00044 2.03025 R5 2.60973 -0.00914 0.00000 -0.02072 -0.02070 2.58904 R6 2.03103 -0.00022 0.00000 -0.00031 -0.00031 2.03072 R7 2.02368 0.00046 0.00000 0.00325 0.00329 2.02696 R8 2.03096 0.00001 0.00000 -0.00076 -0.00076 2.03019 R9 2.02853 -0.00106 0.00000 -0.00495 -0.00502 2.02351 R10 2.56489 0.01792 0.00000 0.05562 0.05559 2.62048 R11 2.02853 0.00059 0.00000 0.00076 0.00076 2.02929 R12 2.02362 -0.00008 0.00000 -0.00053 -0.00053 2.02309 R13 4.59645 -0.00130 0.00000 -0.01508 -0.01496 4.58149 R14 2.02328 0.00010 0.00000 0.00001 0.00001 2.02329 R15 2.02855 0.00031 0.00000 0.00030 0.00030 2.02884 R16 4.58075 -0.00152 0.00000 -0.04460 -0.04473 4.53602 A1 2.06699 -0.00096 0.00000 -0.00179 -0.00193 2.06506 A2 2.07670 -0.00192 0.00000 -0.00582 -0.00594 2.07076 A3 2.11220 0.00319 0.00000 0.01267 0.01269 2.12490 A4 2.06142 0.00011 0.00000 0.00288 0.00285 2.06427 A5 2.12644 0.00103 0.00000 -0.01150 -0.01137 2.11507 A6 2.07087 -0.00102 0.00000 0.00754 0.00745 2.07832 A7 2.08956 -0.00047 0.00000 -0.00453 -0.00478 2.08477 A8 2.10564 -0.00113 0.00000 0.00875 0.00860 2.11423 A9 1.99709 0.00139 0.00000 0.01071 0.01048 2.00757 A10 2.07420 0.00170 0.00000 0.01969 0.01948 2.09368 A11 2.12109 -0.00237 0.00000 -0.01916 -0.01929 2.10180 A12 2.00066 0.00049 0.00000 -0.01107 -0.01106 1.98960 A13 2.09226 0.00066 0.00000 -0.00598 -0.00595 2.08631 A14 2.10961 -0.00102 0.00000 -0.00574 -0.00579 2.10382 A15 1.73477 -0.00289 0.00000 -0.01316 -0.01302 1.72176 A16 2.00144 0.00028 0.00000 0.00729 0.00722 2.00866 A17 1.28811 0.00198 0.00000 0.01875 0.01864 1.30674 A18 2.03170 0.00201 0.00000 0.00840 0.00827 2.03997 A19 2.10207 -0.00006 0.00000 -0.00634 -0.00633 2.09574 A20 2.09346 0.00031 0.00000 -0.00685 -0.00688 2.08658 A21 1.72994 -0.00204 0.00000 -0.01099 -0.01103 1.71891 A22 2.01056 -0.00034 0.00000 0.00737 0.00725 2.01780 A23 2.03012 0.00146 0.00000 0.01515 0.01513 2.04525 A24 1.29207 0.00113 0.00000 0.01171 0.01171 1.30378 A25 1.15303 0.00086 0.00000 0.01817 0.01800 1.17103 A26 1.13695 0.00169 0.00000 0.00759 0.00754 1.14449 D1 -0.00232 0.00002 0.00000 0.00530 0.00523 0.00291 D2 2.90023 0.00044 0.00000 0.00122 0.00122 2.90145 D3 -2.89251 -0.00112 0.00000 -0.01670 -0.01685 -2.90936 D4 0.01005 -0.00069 0.00000 -0.02077 -0.02087 -0.01082 D5 0.10295 0.00004 0.00000 -0.02229 -0.02230 0.08065 D6 2.77475 -0.00012 0.00000 0.01676 0.01668 2.79143 D7 2.99176 0.00133 0.00000 0.00041 0.00043 2.99219 D8 -0.61962 0.00116 0.00000 0.03946 0.03941 -0.58021 D9 -2.98379 -0.00132 0.00000 -0.01721 -0.01743 -3.00122 D10 0.61783 -0.00102 0.00000 0.01153 0.01145 0.62928 D11 -0.08248 -0.00074 0.00000 -0.02194 -0.02211 -0.10459 D12 -2.76405 -0.00045 0.00000 0.00681 0.00677 -2.75728 D13 1.77182 0.00234 0.00000 -0.00759 -0.00774 1.76408 D14 -1.81624 0.00175 0.00000 0.02566 0.02576 -1.79048 D15 -1.77090 -0.00140 0.00000 -0.01808 -0.01814 -1.78904 D16 1.81277 -0.00146 0.00000 0.00185 0.00141 1.81418 D17 2.69625 -0.00022 0.00000 -0.00112 -0.00114 2.69511 D18 -0.01397 0.00010 0.00000 0.01256 0.01254 -0.00143 D19 -1.35359 -0.00009 0.00000 0.00534 0.00531 -1.34829 D20 -0.00444 -0.00009 0.00000 0.00865 0.00869 0.00425 D21 -2.71466 0.00023 0.00000 0.02234 0.02237 -2.69229 D22 2.22890 0.00004 0.00000 0.01511 0.01514 2.24404 D23 -2.24925 0.00049 0.00000 0.01305 0.01299 -2.23626 D24 1.32371 0.00081 0.00000 0.02673 0.02667 1.35038 D25 -0.01592 0.00062 0.00000 0.01951 0.01944 0.00352 D26 2.03143 -0.00221 0.00000 -0.00200 -0.00197 2.02946 D27 -2.18289 -0.00076 0.00000 -0.00449 -0.00459 -2.18748 D28 -0.26399 0.00013 0.00000 0.01055 0.01063 -0.25336 D29 -2.01402 0.00127 0.00000 -0.00154 -0.00154 -2.01555 D30 0.26679 0.00050 0.00000 -0.00873 -0.00887 0.25792 D31 2.19779 0.00043 0.00000 0.00266 0.00274 2.20053 Item Value Threshold Converged? Maximum Force 0.017917 0.000450 NO RMS Force 0.003263 0.000300 NO Maximum Displacement 0.046204 0.001800 NO RMS Displacement 0.016128 0.001200 NO Predicted change in Energy=-1.212819D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660620 0.074663 1.186178 2 1 0 1.181872 0.310228 2.095888 3 6 0 -0.732635 0.027794 1.215284 4 1 0 -1.229372 0.231839 2.145805 5 6 0 1.356634 0.094448 0.006549 6 1 0 2.416772 0.269589 0.021497 7 6 0 -1.466247 0.012153 0.058292 8 1 0 -2.535639 0.106337 0.099783 9 6 0 -0.821900 1.892311 -0.904646 10 6 0 0.563759 1.936125 -0.935605 11 1 0 -1.363524 1.636885 -1.796030 12 1 0 1.096740 2.553166 -0.241672 13 1 0 -1.368834 2.475303 -0.192527 14 1 0 1.080306 1.712953 -1.849950 15 1 0 0.994569 -0.424039 -0.859824 16 1 0 -1.108465 -0.512993 -0.803575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074600 0.000000 3 C 1.394347 2.126162 0.000000 4 H 2.125479 2.413034 1.074362 0.000000 5 C 1.369800 2.107710 2.414648 3.358976 0.000000 6 H 2.116257 2.414482 3.376737 4.220009 1.074612 7 C 2.408236 3.354576 1.370059 2.112365 2.824554 8 H 3.375993 4.224439 2.121635 2.430698 3.893407 9 C 3.142174 3.939707 2.824623 3.496921 2.967929 10 C 2.824249 3.495076 3.154154 3.951582 2.215418 11 H 3.928265 4.835916 3.472061 4.186911 3.609385 12 H 2.893429 3.240711 3.441923 4.061946 2.484845 13 H 3.432577 4.053454 2.894301 3.243514 3.624400 14 H 3.475371 4.188984 3.939819 4.847100 2.478408 15 H 2.132217 3.051305 2.737418 3.796037 1.072623 16 H 2.726558 3.785527 2.123556 3.044378 2.664958 6 7 8 9 10 6 H 0.000000 7 C 3.891717 0.000000 8 H 4.955719 1.074333 0.000000 9 C 3.738979 2.208490 2.671232 0.000000 10 C 2.669652 2.968236 3.745186 1.386698 0.000000 11 H 4.411750 2.467553 2.703801 1.073855 2.131735 12 H 2.650748 3.621551 4.392919 2.134817 1.070678 13 H 4.386547 2.477803 2.656855 1.070575 2.139578 14 H 2.715098 3.608191 4.411092 2.131703 1.073617 15 H 1.811217 2.662483 3.696554 2.943985 2.400357 16 H 3.704116 1.070794 1.799013 2.424423 2.968492 11 12 13 14 15 11 H 0.000000 12 H 3.050983 0.000000 13 H 1.809474 2.467292 0.000000 14 H 2.445608 1.814604 3.053935 0.000000 15 H 3.268714 3.042418 3.799624 2.356785 0.000000 16 H 2.381596 3.818377 3.061223 3.292485 2.105666 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 1.281755 0.707948 0.294195 2 1 0 1.804623 1.224554 1.078091 3 6 0 1.300700 -0.686270 0.293630 4 1 0 1.835232 -1.188285 1.078811 5 6 0 0.417342 1.417347 -0.496940 6 1 0 0.335850 2.481169 -0.368751 7 6 0 0.441836 -1.407099 -0.493656 8 1 0 0.382402 -2.474304 -0.385337 9 6 0 -1.523165 -0.706885 0.231533 10 6 0 -1.541593 0.679687 0.228672 11 1 0 -2.019608 -1.244540 -0.554365 12 1 0 -1.435349 1.219627 1.147110 13 1 0 -1.406997 -1.247502 1.148249 14 1 0 -2.050792 1.200863 -0.559836 15 1 0 0.121706 1.052562 -1.461332 16 1 0 0.171686 -1.052503 -1.467247 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4288914 3.6198420 2.3517618 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2946590385 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.75D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000064 0.000733 -0.005431 Ang= 0.63 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602904429 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0020 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 -0.000953390 -0.001408552 0.001438883 2 1 -0.000288867 -0.000021241 0.000160771 3 6 0.002271640 0.001605358 0.000710186 4 1 -0.000043176 0.000263578 0.000003597 5 6 -0.000017032 0.001863028 -0.001329745 6 1 -0.000065429 -0.000852137 -0.000842596 7 6 -0.002009512 -0.001929180 -0.000569010 8 1 -0.000215780 0.000709966 0.000514353 9 6 0.008119960 -0.003482802 -0.000426771 10 6 -0.009801834 -0.002763765 0.001733059 11 1 0.000307278 0.000675444 -0.000353324 12 1 -0.000245527 0.000560634 -0.000563564 13 1 0.001126556 0.000815094 0.000081265 14 1 0.000016478 0.000683466 0.000017770 15 1 0.000423102 0.000949525 0.001124652 16 1 0.001375533 0.002331583 -0.001699526 ------------------------------------------------------------------- Cartesian Forces: Max 0.009801834 RMS 0.002190254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009629407 RMS 0.001310824 Search for a saddle point. Step number 11 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19227 -0.00513 0.00477 0.00757 0.01642 Eigenvalues --- 0.01940 0.02155 0.02542 0.03128 0.03179 Eigenvalues --- 0.03532 0.03801 0.04171 0.04516 0.05791 Eigenvalues --- 0.06856 0.07521 0.09533 0.09828 0.11449 Eigenvalues --- 0.11887 0.12660 0.13098 0.14458 0.14661 Eigenvalues --- 0.17686 0.20824 0.26119 0.30233 0.36875 Eigenvalues --- 0.37196 0.37724 0.37896 0.39092 0.39729 Eigenvalues --- 0.39913 0.40438 0.40857 0.41047 0.45128 Eigenvalues --- 0.49437 0.81264 Eigenvectors required to have negative eigenvalues: A25 A26 R10 R13 R16 1 0.48086 0.44321 -0.29322 0.24687 0.22552 D16 R3 R5 D8 D17 1 -0.20347 -0.17307 -0.17060 0.15373 0.14751 RFO step: Lambda0=7.754005619D-07 Lambda=-5.38083597D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.672 Iteration 1 RMS(Cart)= 0.04971163 RMS(Int)= 0.00318433 Iteration 2 RMS(Cart)= 0.00315635 RMS(Int)= 0.00120950 Iteration 3 RMS(Cart)= 0.00000727 RMS(Int)= 0.00120949 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00120949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03070 -0.00001 0.00000 0.00012 0.00012 2.03082 R2 2.63493 -0.00137 0.00000 0.00469 0.00493 2.63987 R3 2.58855 0.00085 0.00000 -0.00333 -0.00354 2.58500 R4 2.03025 0.00007 0.00000 -0.00098 -0.00098 2.02927 R5 2.58904 0.00158 0.00000 -0.00632 -0.00581 2.58322 R6 2.03072 -0.00022 0.00000 -0.00145 -0.00145 2.02927 R7 2.02696 -0.00075 0.00000 -0.00018 -0.00032 2.02665 R8 2.03019 0.00030 0.00000 -0.00152 -0.00152 2.02867 R9 2.02351 0.00137 0.00000 -0.00496 -0.00518 2.01833 R10 2.62048 -0.00963 0.00000 -0.06682 -0.06706 2.55342 R11 2.02929 -0.00002 0.00000 0.00038 0.00038 2.02967 R12 2.02309 -0.00008 0.00000 0.00161 0.00161 2.02470 R13 4.58149 -0.00221 0.00000 -0.10338 -0.10253 4.47897 R14 2.02329 -0.00016 0.00000 0.00041 0.00041 2.02370 R15 2.02884 -0.00015 0.00000 -0.00005 -0.00005 2.02879 R16 4.53602 -0.00121 0.00000 -0.20956 -0.21047 4.32555 A1 2.06506 0.00019 0.00000 0.00098 0.00085 2.06591 A2 2.07076 0.00086 0.00000 -0.00121 -0.00117 2.06959 A3 2.12490 -0.00117 0.00000 0.01116 0.00990 2.13480 A4 2.06427 -0.00003 0.00000 -0.00067 -0.00046 2.06381 A5 2.11507 0.00009 0.00000 -0.02087 -0.02090 2.09417 A6 2.07832 -0.00005 0.00000 0.02024 0.02008 2.09840 A7 2.08477 0.00089 0.00000 0.01678 0.01276 2.09753 A8 2.11423 0.00032 0.00000 0.03801 0.03198 2.14622 A9 2.00757 -0.00136 0.00000 0.01041 0.00607 2.01365 A10 2.09368 -0.00057 0.00000 0.03616 0.03428 2.12796 A11 2.10180 0.00039 0.00000 -0.04637 -0.04807 2.05373 A12 1.98960 0.00057 0.00000 -0.02892 -0.02931 1.96030 A13 2.08631 0.00003 0.00000 0.00614 0.00604 2.09235 A14 2.10382 -0.00113 0.00000 -0.03756 -0.03835 2.06547 A15 1.72176 0.00054 0.00000 -0.01248 -0.01163 1.71013 A16 2.00866 0.00069 0.00000 0.00564 0.00437 2.01302 A17 1.30674 -0.00006 0.00000 0.02318 0.02283 1.32958 A18 2.03997 0.00066 0.00000 0.05929 0.05925 2.09923 A19 2.09574 0.00001 0.00000 -0.02053 -0.02105 2.07469 A20 2.08658 -0.00035 0.00000 0.01513 0.01514 2.10172 A21 1.71891 0.00102 0.00000 0.00341 0.00240 1.72131 A22 2.01780 -0.00005 0.00000 -0.01370 -0.01411 2.00369 A23 2.04525 -0.00036 0.00000 -0.00231 -0.00189 2.04336 A24 1.30378 0.00005 0.00000 0.05475 0.05476 1.35854 A25 1.17103 0.00012 0.00000 0.11171 0.11031 1.28134 A26 1.14449 0.00001 0.00000 -0.00093 -0.00107 1.14342 D1 0.00291 -0.00003 0.00000 0.03181 0.03127 0.03418 D2 2.90145 0.00002 0.00000 0.02863 0.02829 2.92974 D3 -2.90936 0.00042 0.00000 -0.02289 -0.02368 -2.93305 D4 -0.01082 0.00046 0.00000 -0.02607 -0.02667 -0.03749 D5 0.08065 0.00040 0.00000 -0.08118 -0.08205 -0.00141 D6 2.79143 -0.00033 0.00000 0.09536 0.09535 2.88678 D7 2.99219 -0.00014 0.00000 -0.02602 -0.02673 2.96547 D8 -0.58021 -0.00086 0.00000 0.15052 0.15068 -0.42953 D9 -3.00122 0.00047 0.00000 -0.08287 -0.08390 -3.08511 D10 0.62928 -0.00061 0.00000 0.01615 0.01558 0.64487 D11 -0.10459 0.00051 0.00000 -0.08899 -0.08988 -0.19447 D12 -2.75728 -0.00057 0.00000 0.01003 0.00960 -2.74767 D13 1.76408 -0.00051 0.00000 -0.11183 -0.11302 1.65106 D14 -1.79048 -0.00070 0.00000 0.05850 0.05773 -1.73275 D15 -1.78904 0.00079 0.00000 -0.04138 -0.04091 -1.82995 D16 1.81418 0.00007 0.00000 0.03444 0.03175 1.84592 D17 2.69511 -0.00100 0.00000 0.05022 0.05049 2.74560 D18 -0.00143 0.00001 0.00000 0.10196 0.10195 0.10052 D19 -1.34829 -0.00060 0.00000 0.03678 0.03672 -1.31156 D20 0.00425 -0.00016 0.00000 0.11372 0.11381 0.11806 D21 -2.69229 0.00084 0.00000 0.16546 0.16528 -2.52701 D22 2.24404 0.00023 0.00000 0.10028 0.10005 2.34408 D23 -2.23626 -0.00077 0.00000 0.07023 0.07053 -2.16573 D24 1.35038 0.00023 0.00000 0.12197 0.12200 1.47238 D25 0.00352 -0.00038 0.00000 0.05679 0.05677 0.06030 D26 2.02946 -0.00006 0.00000 0.00618 0.00567 2.03513 D27 -2.18748 -0.00015 0.00000 0.01597 0.01498 -2.17250 D28 -0.25336 0.00054 0.00000 0.02678 0.02712 -0.22625 D29 -2.01555 -0.00114 0.00000 -0.02888 -0.02744 -2.04299 D30 0.25792 -0.00055 0.00000 -0.05407 -0.05371 0.20421 D31 2.20053 -0.00055 0.00000 -0.04497 -0.04460 2.15594 Item Value Threshold Converged? Maximum Force 0.009629 0.000450 NO RMS Force 0.001311 0.000300 NO Maximum Displacement 0.158334 0.001800 NO RMS Displacement 0.050111 0.001200 NO Predicted change in Energy=-1.453362D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664073 0.069763 1.190583 2 1 0 1.201717 0.260353 2.101364 3 6 0 -0.731957 0.047217 1.236217 4 1 0 -1.213205 0.253040 2.173863 5 6 0 1.357445 0.058781 0.011459 6 1 0 2.416022 0.239141 0.005993 7 6 0 -1.453740 0.057233 0.075369 8 1 0 -2.526704 0.092014 0.074342 9 6 0 -0.819401 1.860902 -0.926778 10 6 0 0.530952 1.909012 -0.927575 11 1 0 -1.345801 1.591770 -1.823475 12 1 0 1.027443 2.507974 -0.191670 13 1 0 -1.351097 2.509633 -0.260145 14 1 0 1.079284 1.770443 -1.840115 15 1 0 0.954537 -0.340252 -0.898815 16 1 0 -1.064912 -0.490263 -0.755171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074666 0.000000 3 C 1.396958 2.129084 0.000000 4 H 2.127111 2.416021 1.073845 0.000000 5 C 1.367925 2.105371 2.421935 3.364813 0.000000 6 H 2.121620 2.421894 3.385271 4.227428 1.073846 7 C 2.393532 3.346247 1.366982 2.121291 2.811913 8 H 3.380465 4.247149 2.138475 2.481773 3.884800 9 C 3.145170 3.976974 2.824119 3.514865 2.977681 10 C 2.808408 3.513186 3.121413 3.924697 2.233436 11 H 3.929459 4.864862 3.481977 4.217641 3.608958 12 H 2.826223 3.215615 3.345097 3.962446 2.479659 13 H 3.481162 4.141599 2.947189 3.321990 3.662874 14 H 3.499978 4.222632 3.964079 4.865186 2.536826 15 H 2.148969 3.069675 2.748228 3.806896 1.072456 16 H 2.662514 3.723013 2.089347 3.025514 2.599420 6 7 8 9 10 6 H 0.000000 7 C 3.874657 0.000000 8 H 4.945388 1.073527 0.000000 9 C 3.737396 2.158682 2.654447 0.000000 10 C 2.685798 2.893784 3.695210 1.351209 0.000000 11 H 4.396348 2.443781 2.691748 1.074056 2.103683 12 H 2.667363 3.497673 4.305762 2.090435 1.070895 13 H 4.406489 2.477372 2.709024 1.071426 2.085261 14 H 2.745882 3.608376 4.414228 2.108879 1.073591 15 H 1.813922 2.628085 3.640457 2.827139 2.288983 16 H 3.637074 1.068053 1.778756 2.370168 2.886698 11 12 13 14 15 11 H 0.000000 12 H 3.022335 0.000000 13 H 1.812872 2.379526 0.000000 14 H 2.431715 1.806658 2.991565 0.000000 15 H 3.143129 2.935603 3.720980 2.314442 0.000000 16 H 2.356911 3.699312 3.053904 3.299313 2.030101 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 1.344839 0.593806 0.282587 2 1 0 1.955341 1.062857 1.032377 3 6 0 1.238421 -0.799077 0.289258 4 1 0 1.745549 -1.343838 1.063337 5 6 0 0.553285 1.383901 -0.505074 6 1 0 0.547838 2.449038 -0.368696 7 6 0 0.289253 -1.415451 -0.477426 8 1 0 0.146243 -2.479220 -0.457298 9 6 0 -1.575406 -0.571900 0.209142 10 6 0 -1.457637 0.773512 0.251135 11 1 0 -2.122344 -1.036509 -0.589978 12 1 0 -1.251214 1.245436 1.190014 13 1 0 -1.567604 -1.112304 1.134268 14 1 0 -1.983058 1.387495 -0.455658 15 1 0 0.095749 1.034070 -1.409751 16 1 0 0.076978 -0.995770 -1.436354 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5106083 3.6413291 2.3726956 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5130269370 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999015 -0.005000 -0.004794 0.043828 Ang= -5.09 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724211. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.599329446 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0014 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 0.000724710 -0.007583655 0.001156864 2 1 -0.000076343 0.000636194 -0.000242134 3 6 0.004133031 0.006009198 0.003426193 4 1 -0.000743066 0.000040466 -0.000186863 5 6 -0.004121710 0.011003561 -0.005174209 6 1 0.000319215 -0.002970108 0.000191603 7 6 -0.004123342 -0.012191449 -0.003506901 8 1 -0.000705225 0.005290862 0.003506143 9 6 -0.024583044 0.001161866 -0.000259071 10 6 0.027026585 0.010891799 0.000198313 11 1 -0.000585017 0.001449618 -0.000429874 12 1 0.001358844 0.001776583 -0.001896504 13 1 -0.003828182 -0.004168576 0.001634166 14 1 0.001564360 -0.005371854 0.001390002 15 1 0.002590049 -0.007247925 0.005642870 16 1 0.001049136 0.001273421 -0.005450598 ------------------------------------------------------------------- Cartesian Forces: Max 0.027026585 RMS 0.006732090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029189774 RMS 0.003981301 Search for a saddle point. Step number 12 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19278 -0.00335 0.00666 0.01549 0.01676 Eigenvalues --- 0.01969 0.02194 0.02797 0.03156 0.03204 Eigenvalues --- 0.03764 0.04111 0.04316 0.04538 0.05967 Eigenvalues --- 0.06894 0.07579 0.09642 0.09924 0.11588 Eigenvalues --- 0.12128 0.12682 0.13148 0.14505 0.14621 Eigenvalues --- 0.17933 0.20836 0.26338 0.31451 0.36876 Eigenvalues --- 0.37203 0.37726 0.37918 0.39341 0.39894 Eigenvalues --- 0.40414 0.40500 0.40869 0.41063 0.45202 Eigenvalues --- 0.50740 0.81648 Eigenvectors required to have negative eigenvalues: A25 A26 R10 R13 R16 1 0.46647 0.45068 -0.28167 0.24910 0.23828 D16 R5 R3 D10 D21 1 -0.21750 -0.17282 -0.17035 -0.16536 -0.16272 RFO step: Lambda0=2.126748525D-04 Lambda=-6.85722044D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.789 Iteration 1 RMS(Cart)= 0.07864009 RMS(Int)= 0.00455574 Iteration 2 RMS(Cart)= 0.00470615 RMS(Int)= 0.00120959 Iteration 3 RMS(Cart)= 0.00001388 RMS(Int)= 0.00120952 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00120952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03082 -0.00013 0.00000 -0.00028 -0.00028 2.03055 R2 2.63987 0.00023 0.00000 -0.00207 -0.00191 2.63796 R3 2.58500 0.00011 0.00000 0.01856 0.01868 2.60368 R4 2.02927 0.00018 0.00000 0.00024 0.00024 2.02951 R5 2.58322 0.00509 0.00000 -0.00807 -0.00801 2.57521 R6 2.02927 -0.00019 0.00000 0.00144 0.00144 2.03072 R7 2.02665 -0.00418 0.00000 0.00944 0.00945 2.03610 R8 2.02867 0.00087 0.00000 -0.00065 -0.00065 2.02802 R9 2.01833 0.00209 0.00000 -0.00933 -0.00946 2.00886 R10 2.55342 0.02919 0.00000 0.01322 0.01305 2.56647 R11 2.02967 0.00028 0.00000 -0.00141 -0.00141 2.02826 R12 2.02470 0.00039 0.00000 0.00006 0.00006 2.02477 R13 4.47897 0.00105 0.00000 -0.09012 -0.09006 4.38891 R14 2.02370 0.00032 0.00000 -0.00001 -0.00001 2.02368 R15 2.02879 0.00031 0.00000 0.00153 0.00153 2.03032 R16 4.32555 0.00435 0.00000 0.20830 0.20819 4.53374 A1 2.06591 -0.00033 0.00000 -0.00338 -0.00284 2.06308 A2 2.06959 -0.00064 0.00000 -0.00118 -0.00061 2.06898 A3 2.13480 0.00080 0.00000 -0.00071 -0.00237 2.13242 A4 2.06381 -0.00041 0.00000 0.00388 0.00464 2.06845 A5 2.09417 0.00226 0.00000 0.00202 0.00043 2.09460 A6 2.09840 -0.00164 0.00000 -0.00204 -0.00138 2.09702 A7 2.09753 0.00018 0.00000 -0.01562 -0.01892 2.07861 A8 2.14622 -0.00082 0.00000 -0.00499 -0.01056 2.13565 A9 2.01365 -0.00024 0.00000 -0.01507 -0.01864 1.99501 A10 2.12796 -0.00349 0.00000 0.01008 0.00878 2.13674 A11 2.05373 0.00061 0.00000 0.01706 0.01355 2.06728 A12 1.96030 0.00505 0.00000 0.03067 0.02945 1.98974 A13 2.09235 0.00060 0.00000 0.00410 0.00493 2.09728 A14 2.06547 0.00250 0.00000 -0.00390 -0.00478 2.06069 A15 1.71013 -0.00074 0.00000 -0.04950 -0.05019 1.65993 A16 2.01302 -0.00187 0.00000 0.01299 0.01277 2.02579 A17 1.32958 -0.00098 0.00000 0.02297 0.02346 1.35304 A18 2.09923 -0.00119 0.00000 0.01005 0.00959 2.10882 A19 2.07469 0.00158 0.00000 0.02880 0.02713 2.10182 A20 2.10172 0.00087 0.00000 -0.01533 -0.01379 2.08792 A21 1.72131 -0.00307 0.00000 0.04940 0.04727 1.76858 A22 2.00369 -0.00125 0.00000 -0.00805 -0.00804 1.99564 A23 2.04336 0.00060 0.00000 0.01060 0.00867 2.05203 A24 1.35854 0.00008 0.00000 -0.09384 -0.09316 1.26538 A25 1.28134 -0.00234 0.00000 -0.10723 -0.10752 1.17382 A26 1.14342 -0.00070 0.00000 0.07188 0.07110 1.21451 D1 0.03418 -0.00013 0.00000 -0.05694 -0.05704 -0.02286 D2 2.92974 0.00058 0.00000 -0.03985 -0.03994 2.88979 D3 -2.93305 0.00107 0.00000 -0.02149 -0.02167 -2.95471 D4 -0.03749 0.00178 0.00000 -0.00440 -0.00457 -0.04206 D5 -0.00141 0.00292 0.00000 0.05602 0.05542 0.05401 D6 2.88678 -0.00135 0.00000 -0.11839 -0.11788 2.76890 D7 2.96547 0.00174 0.00000 0.02029 0.01972 2.98519 D8 -0.42953 -0.00252 0.00000 -0.15412 -0.15358 -0.58311 D9 -3.08511 0.00255 0.00000 0.01384 0.01392 -3.07120 D10 0.64487 -0.00325 0.00000 -0.10566 -0.10603 0.53883 D11 -0.19447 0.00346 0.00000 0.03213 0.03216 -0.16231 D12 -2.74767 -0.00234 0.00000 -0.08736 -0.08780 -2.83547 D13 1.65106 0.00345 0.00000 0.10255 0.10152 1.75259 D14 -1.73275 -0.00057 0.00000 -0.06433 -0.06431 -1.79705 D15 -1.82995 0.00172 0.00000 0.06594 0.06723 -1.76271 D16 1.84592 -0.00091 0.00000 -0.03629 -0.03671 1.80921 D17 2.74560 0.00010 0.00000 -0.14660 -0.14678 2.59881 D18 0.10052 -0.00226 0.00000 -0.15672 -0.15674 -0.05621 D19 -1.31156 -0.00064 0.00000 -0.07503 -0.07429 -1.38586 D20 0.11806 -0.00197 0.00000 -0.17828 -0.17863 -0.06056 D21 -2.52701 -0.00433 0.00000 -0.18841 -0.18858 -2.71559 D22 2.34408 -0.00271 0.00000 -0.10671 -0.10613 2.23795 D23 -2.16573 -0.00142 0.00000 -0.14760 -0.14811 -2.31384 D24 1.47238 -0.00378 0.00000 -0.15773 -0.15806 1.31432 D25 0.06030 -0.00217 0.00000 -0.07603 -0.07562 -0.01532 D26 2.03513 -0.00205 0.00000 0.08063 0.07918 2.11431 D27 -2.17250 -0.00131 0.00000 0.09549 0.09447 -2.07803 D28 -0.22625 -0.00396 0.00000 0.12238 0.12192 -0.10433 D29 -2.04299 0.00053 0.00000 0.07595 0.07674 -1.96625 D30 0.20421 0.00052 0.00000 0.15749 0.15811 0.36232 D31 2.15594 -0.00086 0.00000 0.10458 0.10600 2.26194 Item Value Threshold Converged? Maximum Force 0.029190 0.000450 NO RMS Force 0.003981 0.000300 NO Maximum Displacement 0.243586 0.001800 NO RMS Displacement 0.078059 0.001200 NO Predicted change in Energy=-4.089098D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.645240 0.080253 1.197224 2 1 0 1.162952 0.313902 2.109351 3 6 0 -0.749279 0.023967 1.225912 4 1 0 -1.250147 0.194685 2.160473 5 6 0 1.355100 0.089433 0.016387 6 1 0 2.412441 0.279341 0.043773 7 6 0 -1.455620 0.025421 0.060519 8 1 0 -2.528343 0.047048 0.037815 9 6 0 -0.825076 1.897926 -0.887085 10 6 0 0.531438 1.906260 -0.952480 11 1 0 -1.405922 1.679510 -1.762814 12 1 0 1.100862 2.556834 -0.320570 13 1 0 -1.298102 2.515488 -0.150274 14 1 0 1.020527 1.642334 -1.871976 15 1 0 1.022248 -0.440362 -0.860793 16 1 0 -1.013663 -0.415276 -0.800018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074520 0.000000 3 C 1.395949 2.126300 0.000000 4 H 2.129187 2.416583 1.073973 0.000000 5 C 1.377810 2.113718 2.428095 3.375721 0.000000 6 H 2.119689 2.414338 3.385135 4.231092 1.074609 7 C 2.389293 3.337342 1.362741 2.116761 2.811796 8 H 3.378900 4.241242 2.139435 2.482189 3.883734 9 C 3.132109 3.929378 2.825283 3.517005 2.973227 10 C 2.822849 3.508450 3.150977 3.974168 2.217653 11 H 3.940395 4.843310 3.479150 4.197756 3.649266 12 H 2.940194 3.307433 3.497148 4.154825 2.503247 13 H 3.394510 4.001208 2.898753 3.275359 3.599027 14 H 3.464235 4.199521 3.917682 4.848948 2.467662 15 H 2.156063 3.067648 2.776373 3.833420 1.077459 16 H 2.643196 3.705911 2.089792 3.031912 2.555834 6 7 8 9 10 6 H 0.000000 7 C 3.876423 0.000000 8 H 4.946245 1.073181 0.000000 9 C 3.737356 2.191304 2.679982 0.000000 10 C 2.679096 2.917554 3.714783 1.358115 0.000000 11 H 4.450182 2.462320 2.677130 1.073307 2.112207 12 H 2.653292 3.617856 4.427030 2.112898 1.070888 13 H 4.336604 2.503932 2.764429 1.071460 2.088518 14 H 2.732264 3.532740 4.334365 2.107508 1.074401 15 H 1.807996 2.684325 3.694829 2.980082 2.399153 16 H 3.596201 1.063045 1.791638 2.322509 2.792867 11 12 13 14 15 11 H 0.000000 12 H 3.022206 0.000000 13 H 1.819552 2.405356 0.000000 14 H 2.429187 1.802671 3.017067 0.000000 15 H 3.347164 3.046507 3.824383 2.315193 0.000000 16 H 2.338583 3.678930 3.015369 3.085576 2.036972 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 1.301726 0.662157 0.303506 2 1 0 1.845973 1.152104 1.089852 3 6 0 1.290652 -0.733537 0.279219 4 1 0 1.842540 -1.263799 1.032651 5 6 0 0.457431 1.416425 -0.481737 6 1 0 0.403434 2.477606 -0.321230 7 6 0 0.391821 -1.394523 -0.503254 8 1 0 0.306623 -2.464317 -0.503897 9 6 0 -1.533690 -0.667324 0.248677 10 6 0 -1.519524 0.690241 0.212734 11 1 0 -2.064392 -1.221214 -0.502022 12 1 0 -1.459687 1.256173 1.119895 13 1 0 -1.426454 -1.147604 1.200443 14 1 0 -1.998337 1.205112 -0.599660 15 1 0 0.146971 1.100070 -1.463802 16 1 0 0.072838 -0.934762 -1.407098 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4862903 3.6234997 2.3651018 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.0491945909 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.56D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999518 -0.000340 0.002882 -0.030899 Ang= -3.56 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724197. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.601407283 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0016 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 0.004224404 -0.003133708 -0.005046416 2 1 0.000283464 0.000441160 -0.000251307 3 6 0.003895157 0.002744268 0.004366696 4 1 -0.000410563 -0.000044081 -0.000224507 5 6 -0.004182737 0.001464494 0.004939407 6 1 0.000024818 -0.000458395 -0.000378895 7 6 -0.003498821 -0.004115170 -0.005224907 8 1 -0.000431328 0.002977870 0.002944969 9 6 -0.014318437 0.004764900 0.004173300 10 6 0.020372966 0.001038084 -0.006785018 11 1 -0.001070241 -0.001339322 0.001101375 12 1 0.000004845 -0.001871032 0.002170507 13 1 -0.003908814 -0.001051354 -0.001258922 14 1 0.000164496 0.000693514 -0.000359228 15 1 -0.000449225 0.002102796 0.005416751 16 1 -0.000699984 -0.004214023 -0.005583805 ------------------------------------------------------------------- Cartesian Forces: Max 0.020372966 RMS 0.004645179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.019677864 RMS 0.003037568 Search for a saddle point. Step number 13 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19300 -0.00618 0.01117 0.01575 0.01862 Eigenvalues --- 0.01950 0.02180 0.02820 0.03154 0.03195 Eigenvalues --- 0.03692 0.04130 0.04521 0.05444 0.06256 Eigenvalues --- 0.06910 0.07562 0.09661 0.09947 0.11547 Eigenvalues --- 0.12256 0.12724 0.13147 0.14490 0.14770 Eigenvalues --- 0.17823 0.21044 0.26952 0.32311 0.36878 Eigenvalues --- 0.37208 0.37727 0.37932 0.39339 0.39883 Eigenvalues --- 0.40450 0.40705 0.40955 0.41093 0.45569 Eigenvalues --- 0.51632 0.81718 Eigenvectors required to have negative eigenvalues: A26 A25 R10 R13 R16 1 0.46607 0.45517 -0.27997 0.24262 0.23197 D16 R3 D10 R5 D21 1 -0.22448 -0.17660 -0.16497 -0.16028 -0.15988 RFO step: Lambda0=6.305491551D-05 Lambda=-6.66556417D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.701 Iteration 1 RMS(Cart)= 0.09564277 RMS(Int)= 0.00438879 Iteration 2 RMS(Cart)= 0.00558516 RMS(Int)= 0.00134664 Iteration 3 RMS(Cart)= 0.00001825 RMS(Int)= 0.00134658 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00134658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03055 0.00002 0.00000 0.00071 0.00071 2.03125 R2 2.63796 0.00079 0.00000 -0.00338 -0.00262 2.63534 R3 2.60368 -0.00756 0.00000 -0.05803 -0.05800 2.54568 R4 2.02951 -0.00001 0.00000 0.00053 0.00053 2.03004 R5 2.57521 0.00690 0.00000 0.04186 0.04263 2.61784 R6 2.03072 -0.00007 0.00000 -0.00033 -0.00033 2.03039 R7 2.03610 -0.00264 0.00000 -0.01271 -0.01322 2.02289 R8 2.02802 0.00043 0.00000 0.00326 0.00326 2.03128 R9 2.00886 0.00306 0.00000 0.02444 0.02441 2.03327 R10 2.56647 0.01968 0.00000 0.03704 0.03637 2.60283 R11 2.02826 -0.00005 0.00000 -0.00053 -0.00053 2.02773 R12 2.02477 0.00025 0.00000 0.00094 0.00094 2.02570 R13 4.38891 0.00260 0.00000 0.14549 0.14565 4.53456 R14 2.02368 0.00015 0.00000 -0.00187 -0.00187 2.02181 R15 2.03032 0.00021 0.00000 -0.00006 -0.00006 2.03026 R16 4.53374 -0.00049 0.00000 0.02771 0.02728 4.56102 A1 2.06308 0.00030 0.00000 -0.00356 -0.00355 2.05953 A2 2.06898 -0.00079 0.00000 0.00032 0.00038 2.06937 A3 2.13242 0.00034 0.00000 0.00131 0.00099 2.13341 A4 2.06845 -0.00109 0.00000 -0.00790 -0.00852 2.05993 A5 2.09460 0.00278 0.00000 0.01964 0.01993 2.11453 A6 2.09702 -0.00158 0.00000 -0.01856 -0.01878 2.07824 A7 2.07861 0.00047 0.00000 0.02500 0.02401 2.10262 A8 2.13565 -0.00073 0.00000 0.00897 0.00739 2.14304 A9 1.99501 0.00001 0.00000 0.00254 0.00068 1.99569 A10 2.13674 -0.00291 0.00000 -0.06223 -0.06330 2.07344 A11 2.06728 0.00018 0.00000 0.01408 0.01185 2.07913 A12 1.98974 0.00338 0.00000 0.00350 0.00090 1.99064 A13 2.09728 0.00129 0.00000 -0.00287 -0.00280 2.09448 A14 2.06069 0.00197 0.00000 0.00771 0.00830 2.06900 A15 1.65993 -0.00033 0.00000 -0.02485 -0.02885 1.63109 A16 2.02579 -0.00231 0.00000 -0.00656 -0.00676 2.01903 A17 1.35304 -0.00201 0.00000 -0.01163 -0.01003 1.34301 A18 2.10882 0.00015 0.00000 0.03808 0.03984 2.14866 A19 2.10182 0.00028 0.00000 0.02927 0.02925 2.13107 A20 2.08792 0.00029 0.00000 -0.00014 -0.00064 2.08729 A21 1.76858 -0.00197 0.00000 0.03827 0.03387 1.80245 A22 1.99564 0.00002 0.00000 0.00009 -0.00125 1.99439 A23 2.05203 -0.00150 0.00000 -0.10799 -0.10525 1.94678 A24 1.26538 0.00296 0.00000 0.00260 0.00436 1.26974 A25 1.17382 0.00134 0.00000 0.10659 0.10482 1.27864 A26 1.21451 -0.00315 0.00000 -0.15921 -0.15574 1.05877 D1 -0.02286 0.00033 0.00000 0.04212 0.04228 0.01942 D2 2.88979 0.00064 0.00000 0.00632 0.00597 2.89577 D3 -2.95471 0.00126 0.00000 0.05280 0.05394 -2.90078 D4 -0.04206 0.00157 0.00000 0.01701 0.01763 -0.02443 D5 0.05401 0.00119 0.00000 -0.05264 -0.05347 0.00054 D6 2.76890 0.00051 0.00000 0.04839 0.04905 2.81795 D7 2.98519 0.00038 0.00000 -0.06380 -0.06565 2.91954 D8 -0.58311 -0.00030 0.00000 0.03723 0.03688 -0.54623 D9 -3.07120 0.00178 0.00000 -0.01729 -0.01568 -3.08687 D10 0.53883 -0.00070 0.00000 0.09108 0.09164 0.63047 D11 -0.16231 0.00218 0.00000 -0.05216 -0.05093 -0.21325 D12 -2.83547 -0.00030 0.00000 0.05621 0.05638 -2.77909 D13 1.75259 0.00148 0.00000 -0.06575 -0.06856 1.68402 D14 -1.79705 0.00094 0.00000 0.03584 0.03340 -1.76366 D15 -1.76271 0.00093 0.00000 -0.06568 -0.06595 -1.82866 D16 1.80921 0.00022 0.00000 0.05148 0.05349 1.86270 D17 2.59881 0.00235 0.00000 -0.02335 -0.02203 2.57679 D18 -0.05621 0.00095 0.00000 -0.09136 -0.09153 -0.14774 D19 -1.38586 -0.00142 0.00000 -0.11488 -0.11455 -1.50041 D20 -0.06056 0.00083 0.00000 -0.01772 -0.01738 -0.07795 D21 -2.71559 -0.00057 0.00000 -0.08574 -0.08688 -2.80248 D22 2.23795 -0.00294 0.00000 -0.10925 -0.10991 2.12805 D23 -2.31384 -0.00019 0.00000 -0.05101 -0.05013 -2.36397 D24 1.31432 -0.00160 0.00000 -0.11903 -0.11963 1.19469 D25 -0.01532 -0.00397 0.00000 -0.14254 -0.14265 -0.15798 D26 2.11431 -0.00201 0.00000 0.10134 0.09952 2.21383 D27 -2.07803 -0.00058 0.00000 0.10373 0.10339 -1.97464 D28 -0.10433 -0.00438 0.00000 0.09018 0.09020 -0.01413 D29 -1.96625 0.00090 0.00000 0.14838 0.15011 -1.81614 D30 0.36232 -0.00166 0.00000 0.13998 0.14027 0.50259 D31 2.26194 -0.00008 0.00000 0.15797 0.15852 2.42046 Item Value Threshold Converged? Maximum Force 0.019678 0.000450 NO RMS Force 0.003038 0.000300 NO Maximum Displacement 0.253425 0.001800 NO RMS Displacement 0.096109 0.001200 NO Predicted change in Energy=-3.186699D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654318 0.060136 1.216502 2 1 0 1.127407 0.283509 2.155483 3 6 0 -0.739438 0.038584 1.174319 4 1 0 -1.275303 0.264074 2.077659 5 6 0 1.407066 0.062380 0.099321 6 1 0 2.457412 0.282757 0.150483 7 6 0 -1.420133 0.047246 -0.032178 8 1 0 -2.494432 0.081447 -0.020398 9 6 0 -0.860129 1.907545 -0.814119 10 6 0 0.502293 1.911598 -1.016386 11 1 0 -1.524215 1.724825 -1.636913 12 1 0 1.159248 2.538309 -0.450417 13 1 0 -1.261271 2.500375 -0.016167 14 1 0 0.898854 1.598144 -1.964411 15 1 0 1.100476 -0.417313 -0.807208 16 1 0 -1.007495 -0.486856 -0.870125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074893 0.000000 3 C 1.394561 2.123154 0.000000 4 H 2.122880 2.404048 1.074253 0.000000 5 C 1.347118 2.086843 2.400764 3.339102 0.000000 6 H 2.106443 2.406022 3.365666 4.200894 1.074435 7 C 2.421304 3.366250 1.385300 2.125888 2.830296 8 H 3.383047 4.230013 2.123486 2.433408 3.903381 9 C 3.135266 3.925090 2.731569 3.351976 3.062544 10 C 2.904619 3.619696 3.138354 3.930305 2.341586 11 H 3.957168 4.846727 3.370803 3.999224 3.790863 12 H 3.029012 3.446136 3.534601 4.182146 2.548303 13 H 3.338222 3.916164 2.783879 3.063551 3.616239 14 H 3.541676 4.330592 3.868831 4.779647 2.622182 15 H 2.126597 3.044572 2.742185 3.798825 1.070466 16 H 2.723020 3.782271 2.127838 3.053694 2.659247 6 7 8 9 10 6 H 0.000000 7 C 3.888982 0.000000 8 H 4.958880 1.074908 0.000000 9 C 3.817914 2.094219 2.575961 0.000000 10 C 2.799500 2.853103 3.649905 1.377360 0.000000 11 H 4.596488 2.323850 2.501026 1.073028 2.127598 12 H 2.670922 3.610198 4.423852 2.146631 1.069896 13 H 4.332921 2.458320 2.715127 1.071956 2.111221 14 H 2.938047 3.393598 4.194514 2.124363 1.074367 15 H 1.802373 2.677677 3.713650 3.041214 2.413588 16 H 3.693173 1.075960 1.804435 2.399586 2.837857 11 12 13 14 15 11 H 0.000000 12 H 3.044751 0.000000 13 H 1.815884 2.459457 0.000000 14 H 2.448380 1.801081 3.045622 0.000000 15 H 3.488003 2.977659 3.836209 2.332774 0.000000 16 H 2.397185 3.744670 3.117242 3.029662 2.110056 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 1.449676 0.335374 0.310689 2 1 0 2.102318 0.635480 1.110308 3 6 0 1.040044 -0.996881 0.264876 4 1 0 1.381053 -1.656770 1.040942 5 6 0 0.871111 1.291302 -0.441768 6 1 0 1.061151 2.330077 -0.243668 7 6 0 -0.010820 -1.396110 -0.544664 8 1 0 -0.328195 -2.422595 -0.512589 9 6 0 -1.611577 -0.341738 0.298917 10 6 0 -1.372266 1.008206 0.166623 11 1 0 -2.262403 -0.841604 -0.392421 12 1 0 -1.192892 1.639334 1.011715 13 1 0 -1.545186 -0.780512 1.274703 14 1 0 -1.727187 1.527074 -0.704624 15 1 0 0.454647 1.095382 -1.408241 16 1 0 -0.140317 -0.926783 -1.504171 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4828101 3.5968495 2.3593083 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6957132042 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992897 -0.003693 0.001430 0.118910 Ang= -13.67 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724152. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.599566251 A.U. after 14 cycles NFock= 14 Conv=0.61D-08 -V/T= 2.0017 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 -0.011049835 0.001880441 0.015152559 2 1 -0.000667325 0.000821099 0.000356830 3 6 -0.005310541 -0.001851122 -0.006311077 4 1 -0.000974070 -0.001496370 -0.000229216 5 6 0.011449162 0.006409691 -0.021897106 6 1 0.000290980 -0.002349714 0.000790851 7 6 0.004522506 -0.010933928 0.015166872 8 1 -0.000069160 0.003016170 -0.000798181 9 6 0.006658577 0.000369670 0.000153513 10 6 0.002279669 -0.001039902 -0.004089255 11 1 0.000217360 0.001809689 -0.001325604 12 1 -0.002139300 -0.000469423 0.003435619 13 1 -0.002198215 0.000144793 -0.001577183 14 1 -0.000508345 -0.000212815 -0.000183373 15 1 -0.001461875 -0.000822581 0.001303356 16 1 -0.001039589 0.004724304 0.000051394 ------------------------------------------------------------------- Cartesian Forces: Max 0.021897106 RMS 0.005761961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022235593 RMS 0.003702260 Search for a saddle point. Step number 14 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19123 -0.00087 0.01128 0.01838 0.01922 Eigenvalues --- 0.02059 0.02179 0.02811 0.03150 0.03335 Eigenvalues --- 0.03680 0.04138 0.04507 0.05674 0.06446 Eigenvalues --- 0.06910 0.07576 0.09903 0.10046 0.11554 Eigenvalues --- 0.12278 0.12657 0.13096 0.14513 0.14695 Eigenvalues --- 0.17726 0.21573 0.28741 0.32280 0.36878 Eigenvalues --- 0.37211 0.37729 0.37941 0.39288 0.39910 Eigenvalues --- 0.40457 0.40839 0.40951 0.41087 0.45951 Eigenvalues --- 0.52143 0.81598 Eigenvectors required to have negative eigenvalues: A25 A26 R10 R13 R16 1 0.46364 0.44846 -0.27961 0.25337 0.23478 D16 R3 D21 R5 D10 1 -0.21411 -0.17962 -0.16878 -0.15629 -0.15401 RFO step: Lambda0=8.497163992D-05 Lambda=-5.80348415D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.852 Iteration 1 RMS(Cart)= 0.13199571 RMS(Int)= 0.01881572 Iteration 2 RMS(Cart)= 0.02514326 RMS(Int)= 0.00271505 Iteration 3 RMS(Cart)= 0.00042614 RMS(Int)= 0.00268967 Iteration 4 RMS(Cart)= 0.00000105 RMS(Int)= 0.00268967 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00268967 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03125 0.00019 0.00000 -0.00109 -0.00109 2.03017 R2 2.63534 0.00087 0.00000 -0.00018 0.00092 2.63626 R3 2.54568 0.02224 0.00000 0.01344 0.01384 2.55952 R4 2.03004 -0.00002 0.00000 0.00044 0.00044 2.03048 R5 2.61784 -0.01079 0.00000 -0.00338 -0.00264 2.61519 R6 2.03039 -0.00016 0.00000 0.00048 0.00048 2.03087 R7 2.02289 -0.00119 0.00000 0.00424 0.00386 2.02675 R8 2.03128 0.00016 0.00000 -0.00172 -0.00172 2.02956 R9 2.03327 0.00046 0.00000 -0.00860 -0.00901 2.02426 R10 2.60283 -0.00233 0.00000 0.00090 -0.00019 2.60264 R11 2.02773 0.00057 0.00000 -0.00089 -0.00089 2.02684 R12 2.02570 -0.00027 0.00000 -0.00321 -0.00321 2.02250 R13 4.53456 0.00295 0.00000 -0.09584 -0.09562 4.43894 R14 2.02181 0.00023 0.00000 0.00252 0.00252 2.02433 R15 2.03026 0.00004 0.00000 -0.00023 -0.00023 2.03003 R16 4.56102 -0.00298 0.00000 0.00444 0.00392 4.56494 A1 2.05953 -0.00184 0.00000 0.00433 0.00456 2.06408 A2 2.06937 -0.00004 0.00000 0.01049 0.01109 2.08045 A3 2.13341 0.00228 0.00000 -0.01890 -0.02038 2.11304 A4 2.05993 0.00203 0.00000 0.00464 0.00432 2.06425 A5 2.11453 -0.00199 0.00000 0.00665 0.00539 2.11991 A6 2.07824 -0.00033 0.00000 0.00039 0.00053 2.07877 A7 2.10262 0.00029 0.00000 -0.00649 -0.00637 2.09625 A8 2.14304 -0.00310 0.00000 -0.02287 -0.02424 2.11880 A9 1.99569 0.00163 0.00000 0.00638 0.00454 2.00023 A10 2.07344 0.00039 0.00000 0.02199 0.02099 2.09443 A11 2.07913 0.00224 0.00000 0.01671 0.01316 2.09229 A12 1.99064 -0.00053 0.00000 0.02292 0.02026 2.01090 A13 2.09448 -0.00097 0.00000 -0.00003 0.00143 2.09591 A14 2.06900 0.00115 0.00000 0.03119 0.03288 2.10187 A15 1.63109 0.00200 0.00000 0.09328 0.08503 1.71611 A16 2.01903 -0.00085 0.00000 -0.00454 -0.00880 2.01022 A17 1.34301 0.00177 0.00000 -0.07451 -0.07209 1.27092 A18 2.14866 -0.00293 0.00000 -0.09175 -0.08919 2.05946 A19 2.13107 -0.00284 0.00000 -0.04348 -0.04201 2.08906 A20 2.08729 0.00093 0.00000 0.00414 0.00553 2.09281 A21 1.80245 0.00053 0.00000 -0.08487 -0.09317 1.70928 A22 1.99439 0.00201 0.00000 0.01388 0.00954 2.00393 A23 1.94678 0.00137 0.00000 0.10906 0.11170 2.05848 A24 1.26974 -0.00125 0.00000 0.06383 0.06743 1.33718 A25 1.27864 -0.00208 0.00000 -0.09139 -0.09101 1.18763 A26 1.05877 0.01268 0.00000 0.11684 0.12144 1.18021 D1 0.01942 -0.00028 0.00000 -0.02060 -0.02060 -0.00118 D2 2.89577 -0.00150 0.00000 0.02919 0.02780 2.92357 D3 -2.90078 -0.00234 0.00000 -0.00072 0.00116 -2.89962 D4 -0.02443 -0.00356 0.00000 0.04907 0.04956 0.02513 D5 0.00054 0.00182 0.00000 0.06282 0.06159 0.06213 D6 2.81795 -0.00231 0.00000 -0.02257 -0.02263 2.79532 D7 2.91954 0.00367 0.00000 0.04206 0.03879 2.95833 D8 -0.54623 -0.00046 0.00000 -0.04333 -0.04543 -0.59166 D9 -3.08687 0.00274 0.00000 0.02854 0.03113 -3.05574 D10 0.63047 -0.00102 0.00000 -0.09402 -0.09154 0.53892 D11 -0.21325 0.00185 0.00000 0.07949 0.08049 -0.13276 D12 -2.77909 -0.00191 0.00000 -0.04307 -0.04219 -2.82128 D13 1.68402 0.00495 0.00000 0.06687 0.06143 1.74545 D14 -1.76366 0.00089 0.00000 -0.01555 -0.01999 -1.78364 D15 -1.82866 0.00257 0.00000 0.05404 0.05765 -1.77102 D16 1.86270 -0.00125 0.00000 -0.06280 -0.05978 1.80293 D17 2.57679 -0.00036 0.00000 0.17093 0.17293 2.74972 D18 -0.14774 -0.00115 0.00000 0.23936 0.23923 0.09149 D19 -1.50041 -0.00009 0.00000 0.21003 0.21173 -1.28868 D20 -0.07795 0.00138 0.00000 0.11194 0.11236 0.03441 D21 -2.80248 0.00059 0.00000 0.18037 0.17866 -2.62382 D22 2.12805 0.00165 0.00000 0.15105 0.15116 2.27920 D23 -2.36397 0.00291 0.00000 0.13871 0.13802 -2.22594 D24 1.19469 0.00212 0.00000 0.20714 0.20432 1.39901 D25 -0.15798 0.00318 0.00000 0.17782 0.17682 0.01884 D26 2.21383 0.00008 0.00000 -0.19774 -0.20237 2.01146 D27 -1.97464 -0.00150 0.00000 -0.21470 -0.21985 -2.19449 D28 -0.01413 -0.00148 0.00000 -0.26714 -0.26273 -0.27686 D29 -1.81614 0.00106 0.00000 -0.24511 -0.24065 -2.05679 D30 0.50259 -0.00123 0.00000 -0.28985 -0.29397 0.20862 D31 2.42046 0.00033 0.00000 -0.27552 -0.27048 2.14999 Item Value Threshold Converged? Maximum Force 0.022236 0.000450 NO RMS Force 0.003702 0.000300 NO Maximum Displacement 0.457649 0.001800 NO RMS Displacement 0.147574 0.001200 NO Predicted change in Energy=-4.155758D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.681195 0.053921 1.190955 2 1 0 1.209634 0.273045 2.100292 3 6 0 -0.713535 0.055051 1.220756 4 1 0 -1.202521 0.273929 2.152152 5 6 0 1.355229 0.063811 0.016184 6 1 0 2.416573 0.232285 0.005040 7 6 0 -1.460904 0.036614 0.056160 8 1 0 -2.530803 0.117632 0.103319 9 6 0 -0.835133 1.879457 -0.924411 10 6 0 0.540918 1.936957 -0.920160 11 1 0 -1.357783 1.573794 -1.809725 12 1 0 1.043819 2.559687 -0.208240 13 1 0 -1.404700 2.476289 -0.242619 14 1 0 1.087350 1.757272 -1.827427 15 1 0 0.973712 -0.438617 -0.851163 16 1 0 -1.078396 -0.454364 -0.815668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074317 0.000000 3 C 1.395049 2.125955 0.000000 4 H 2.126192 2.412713 1.074484 0.000000 5 C 1.354440 2.099640 2.393920 3.338952 0.000000 6 H 2.109442 2.418356 3.362581 4.208286 1.074690 7 C 2.424180 3.371372 1.383901 2.125150 2.816548 8 H 3.391746 4.242985 2.134255 2.446728 3.887381 9 C 3.179089 3.988792 2.818684 3.489690 2.996494 10 C 2.832368 3.512680 3.114280 3.904401 2.246891 11 H 3.933386 4.855081 3.450427 4.172556 3.602003 12 H 2.892767 3.253544 3.376910 3.980224 2.525221 13 H 3.503421 4.144667 2.912313 3.259785 3.674812 14 H 3.489555 4.200578 3.928378 4.825025 2.517632 15 H 2.120945 3.045195 2.717233 3.776721 1.072511 16 H 2.716809 3.777173 2.130645 3.058394 2.623550 6 7 8 9 10 6 H 0.000000 7 C 3.882748 0.000000 8 H 4.949680 1.073998 0.000000 9 C 3.761734 2.179262 2.652461 0.000000 10 C 2.698145 2.927763 3.713882 1.377258 0.000000 11 H 4.397588 2.419728 2.675092 1.072555 2.127974 12 H 2.710487 3.565031 4.340348 2.122751 1.071230 13 H 4.438357 2.458545 2.636483 1.070259 2.129641 14 H 2.729533 3.605851 4.416698 2.127512 1.074247 15 H 1.806943 2.641295 3.674517 2.941217 2.415662 16 H 3.655114 1.071194 1.811409 2.348984 2.889898 11 12 13 14 15 11 H 0.000000 12 H 3.050317 0.000000 13 H 1.809011 2.450180 0.000000 14 H 2.452071 1.807631 3.039559 0.000000 15 H 3.225602 3.067262 3.811017 2.405812 0.000000 16 H 2.275880 3.735943 3.003929 3.256600 2.052476 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 1.389241 0.531880 0.282526 2 1 0 1.994747 0.966664 1.056143 3 6 0 1.177311 -0.846779 0.305871 4 1 0 1.629163 -1.417859 1.095942 5 6 0 0.639005 1.341187 -0.502761 6 1 0 0.696244 2.408156 -0.387614 7 6 0 0.215947 -1.443383 -0.491015 8 1 0 0.017864 -2.494806 -0.397504 9 6 0 -1.617900 -0.496873 0.209204 10 6 0 -1.423201 0.865877 0.252160 11 1 0 -2.147467 -0.938731 -0.612194 12 1 0 -1.233842 1.345532 1.191100 13 1 0 -1.612390 -1.073890 1.110579 14 1 0 -1.873898 1.495105 -0.492791 15 1 0 0.276753 1.013898 -1.457714 16 1 0 -0.029593 -1.015524 -1.441858 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4633855 3.6099340 2.3573837 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5981417126 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.63D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998138 0.006432 -0.001309 -0.060642 Ang= 6.99 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724197. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602024049 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0018 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 -0.009391463 0.003716474 0.009850033 2 1 -0.000112141 0.000505337 0.000149957 3 6 -0.009799628 -0.004315652 -0.008532718 4 1 -0.000703992 -0.000731577 -0.000427616 5 6 0.009717675 0.001440272 -0.014544602 6 1 0.000046644 -0.001352277 -0.000148852 7 6 0.009665247 -0.002039340 0.013707626 8 1 0.000221047 0.001248324 -0.000286458 9 6 0.003335295 -0.002097986 0.001403037 10 6 -0.001844426 0.003325851 -0.002221469 11 1 0.000471321 0.002996340 -0.002248853 12 1 -0.000088599 -0.000327924 0.000185225 13 1 0.000335869 0.000225548 0.000551036 14 1 -0.000039503 -0.002720977 0.000898165 15 1 0.000225536 0.001563638 0.000810779 16 1 -0.002038881 -0.001436051 0.000854709 ------------------------------------------------------------------- Cartesian Forces: Max 0.014544602 RMS 0.004688541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016286345 RMS 0.002988433 Search for a saddle point. Step number 15 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19279 0.00530 0.00709 0.01768 0.01938 Eigenvalues --- 0.02135 0.02292 0.02721 0.03146 0.03345 Eigenvalues --- 0.03788 0.04166 0.04497 0.05782 0.06553 Eigenvalues --- 0.06969 0.07607 0.09911 0.10148 0.11610 Eigenvalues --- 0.12384 0.12714 0.13174 0.14522 0.14760 Eigenvalues --- 0.17780 0.22064 0.32074 0.32993 0.36878 Eigenvalues --- 0.37213 0.37733 0.37959 0.39685 0.39941 Eigenvalues --- 0.40579 0.40937 0.41063 0.41561 0.46269 Eigenvalues --- 0.53015 0.81826 Eigenvectors required to have negative eigenvalues: A25 A26 R10 R16 R13 1 0.47103 0.44285 -0.27533 0.24856 0.24397 D16 R3 D21 R5 D10 1 -0.21266 -0.17724 -0.16418 -0.15833 -0.15633 RFO step: Lambda0=1.864488487D-05 Lambda=-2.37490969D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03074877 RMS(Int)= 0.00037213 Iteration 2 RMS(Cart)= 0.00043336 RMS(Int)= 0.00008588 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00008588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03017 0.00017 0.00000 0.00026 0.00026 2.03043 R2 2.63626 0.00117 0.00000 -0.00082 -0.00076 2.63550 R3 2.55952 0.01629 0.00000 0.03513 0.03514 2.59466 R4 2.03048 -0.00020 0.00000 -0.00021 -0.00021 2.03027 R5 2.61519 -0.01488 0.00000 -0.03256 -0.03252 2.58268 R6 2.03087 -0.00016 0.00000 -0.00079 -0.00079 2.03008 R7 2.02675 -0.00172 0.00000 -0.00215 -0.00214 2.02461 R8 2.02956 -0.00014 0.00000 0.00068 0.00068 2.03024 R9 2.02426 0.00036 0.00000 0.00081 0.00077 2.02503 R10 2.60264 -0.00252 0.00000 -0.00109 -0.00115 2.60149 R11 2.02684 0.00077 0.00000 0.00246 0.00246 2.02930 R12 2.02250 0.00030 0.00000 0.00116 0.00116 2.02365 R13 4.43894 0.00368 0.00000 0.07217 0.07225 4.51118 R14 2.02433 -0.00011 0.00000 -0.00090 -0.00090 2.02343 R15 2.03003 -0.00032 0.00000 -0.00113 -0.00113 2.02890 R16 4.56494 -0.00214 0.00000 -0.02708 -0.02717 4.53777 A1 2.06408 -0.00141 0.00000 0.00183 0.00180 2.06588 A2 2.08045 -0.00098 0.00000 -0.00488 -0.00489 2.07556 A3 2.11304 0.00272 0.00000 0.00489 0.00490 2.11794 A4 2.06425 0.00147 0.00000 -0.00057 -0.00063 2.06362 A5 2.11991 -0.00157 0.00000 -0.00119 -0.00118 2.11874 A6 2.07877 -0.00019 0.00000 -0.00156 -0.00165 2.07713 A7 2.09625 0.00167 0.00000 -0.00199 -0.00216 2.09409 A8 2.11880 -0.00330 0.00000 -0.01260 -0.01283 2.10597 A9 2.00023 0.00113 0.00000 0.00215 0.00192 2.00215 A10 2.09443 -0.00084 0.00000 -0.00291 -0.00293 2.09150 A11 2.09229 0.00268 0.00000 0.01970 0.01960 2.11189 A12 2.01090 -0.00141 0.00000 -0.01177 -0.01176 1.99915 A13 2.09591 -0.00100 0.00000 -0.00713 -0.00733 2.08858 A14 2.10187 -0.00042 0.00000 -0.00860 -0.00875 2.09312 A15 1.71611 0.00156 0.00000 0.00347 0.00347 1.71959 A16 2.01022 0.00059 0.00000 0.00450 0.00437 2.01459 A17 1.27092 0.00171 0.00000 0.03046 0.03055 1.30147 A18 2.05946 -0.00140 0.00000 -0.00389 -0.00384 2.05562 A19 2.08906 -0.00072 0.00000 0.00526 0.00523 2.09429 A20 2.09281 0.00099 0.00000 -0.00187 -0.00185 2.09096 A21 1.70928 0.00028 0.00000 0.00887 0.00866 1.71793 A22 2.00393 0.00036 0.00000 0.00489 0.00476 2.00869 A23 2.05848 0.00037 0.00000 -0.00629 -0.00624 2.05224 A24 1.33718 -0.00174 0.00000 -0.02425 -0.02417 1.31301 A25 1.18763 -0.00226 0.00000 -0.02529 -0.02544 1.16220 A26 1.18021 0.00552 0.00000 -0.00408 -0.00405 1.17616 D1 -0.00118 0.00047 0.00000 0.00448 0.00444 0.00326 D2 2.92357 -0.00108 0.00000 -0.01324 -0.01326 2.91031 D3 -2.89962 -0.00091 0.00000 -0.00341 -0.00347 -2.90309 D4 0.02513 -0.00246 0.00000 -0.02113 -0.02117 0.00395 D5 0.06213 0.00057 0.00000 0.02430 0.02423 0.08636 D6 2.79532 -0.00057 0.00000 -0.01095 -0.01093 2.78439 D7 2.95833 0.00192 0.00000 0.03319 0.03311 2.99144 D8 -0.59166 0.00078 0.00000 -0.00206 -0.00205 -0.59372 D9 -3.05574 0.00209 0.00000 0.04632 0.04627 -3.00947 D10 0.53892 0.00134 0.00000 0.03677 0.03669 0.57561 D11 -0.13276 0.00072 0.00000 0.02858 0.02856 -0.10420 D12 -2.82128 -0.00002 0.00000 0.01903 0.01898 -2.80230 D13 1.74545 0.00066 0.00000 0.02038 0.02026 1.76571 D14 -1.78364 -0.00023 0.00000 -0.01374 -0.01383 -1.79747 D15 -1.77102 0.00086 0.00000 0.00875 0.00862 -1.76240 D16 1.80293 0.00007 0.00000 -0.00208 -0.00216 1.80077 D17 2.74972 -0.00120 0.00000 -0.05264 -0.05257 2.69715 D18 0.09149 -0.00276 0.00000 -0.07320 -0.07319 0.01830 D19 -1.28868 -0.00093 0.00000 -0.05012 -0.05008 -1.33876 D20 0.03441 0.00087 0.00000 -0.02341 -0.02342 0.01099 D21 -2.62382 -0.00068 0.00000 -0.04398 -0.04404 -2.66786 D22 2.27920 0.00114 0.00000 -0.02089 -0.02093 2.25827 D23 -2.22594 0.00166 0.00000 -0.01546 -0.01548 -2.24142 D24 1.39901 0.00010 0.00000 -0.03603 -0.03610 1.36291 D25 0.01884 0.00193 0.00000 -0.01294 -0.01299 0.00586 D26 2.01146 0.00076 0.00000 0.00738 0.00719 2.01865 D27 -2.19449 -0.00072 0.00000 -0.00116 -0.00107 -2.19556 D28 -0.27686 0.00092 0.00000 0.01832 0.01826 -0.25859 D29 -2.05679 0.00160 0.00000 0.01861 0.01873 -2.03806 D30 0.20862 0.00112 0.00000 0.02863 0.02856 0.23718 D31 2.14999 0.00068 0.00000 0.02293 0.02306 2.17305 Item Value Threshold Converged? Maximum Force 0.016286 0.000450 NO RMS Force 0.002988 0.000300 NO Maximum Displacement 0.090236 0.001800 NO RMS Displacement 0.030762 0.001200 NO Predicted change in Energy=-1.221867D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663842 0.075428 1.189020 2 1 0 1.185932 0.311780 2.097873 3 6 0 -0.729949 0.035251 1.216792 4 1 0 -1.226102 0.245509 2.146253 5 6 0 1.354417 0.094252 0.002435 6 1 0 2.415174 0.264103 0.001266 7 6 0 -1.464522 0.008385 0.064604 8 1 0 -2.533947 0.100502 0.110275 9 6 0 -0.821361 1.883730 -0.909812 10 6 0 0.554445 1.928333 -0.928065 11 1 0 -1.356548 1.621544 -1.803124 12 1 0 1.079132 2.550000 -0.231829 13 1 0 -1.365895 2.478913 -0.205536 14 1 0 1.083157 1.717518 -1.838418 15 1 0 0.984244 -0.433000 -0.853617 16 1 0 -1.097363 -0.485486 -0.812673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074455 0.000000 3 C 1.394647 2.126822 0.000000 4 H 2.125350 2.413430 1.074372 0.000000 5 C 1.373038 2.113425 2.413032 3.358261 0.000000 6 H 2.124505 2.430857 3.379596 4.226134 1.074270 7 C 2.408057 3.354271 1.366695 2.108633 2.820932 8 H 3.374933 4.222876 2.117320 2.424188 3.889864 9 C 3.143387 3.942895 2.819161 3.491005 2.961155 10 C 2.815541 3.488312 3.135894 3.931116 2.206726 11 H 3.927516 4.837093 3.468263 4.184265 3.597499 12 H 2.883537 3.232421 3.419830 4.034856 2.482209 13 H 3.441128 4.063740 2.898090 3.246313 3.623528 14 H 3.469534 4.181034 3.930862 4.834987 2.469274 15 H 2.129207 3.050683 2.728426 3.787510 1.071377 16 H 2.724563 3.784223 2.127178 3.050602 2.647965 6 7 8 9 10 6 H 0.000000 7 C 3.888630 0.000000 8 H 4.953023 1.074356 0.000000 9 C 3.732079 2.209086 2.674589 0.000000 10 C 2.663762 2.957671 3.735944 1.376650 0.000000 11 H 4.395948 2.470294 2.713104 1.073859 2.124086 12 H 2.657944 3.608026 4.378517 2.124959 1.070752 13 H 4.386871 2.487210 2.668505 1.070871 2.124357 14 H 2.696502 3.610166 4.415380 2.125353 1.073650 15 H 1.806747 2.652246 3.686649 2.937789 2.401283 16 H 3.682702 1.071601 1.805267 2.387215 2.927167 11 12 13 14 15 11 H 0.000000 12 H 3.043606 0.000000 13 H 1.813134 2.446201 0.000000 14 H 2.441847 1.809467 3.040375 0.000000 15 H 3.256075 3.048592 3.797683 2.367349 0.000000 16 H 2.342594 3.780037 3.037826 3.264972 2.082671 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 1.291781 0.694852 0.293311 2 1 0 1.822831 1.204561 1.076022 3 6 0 1.287548 -0.699788 0.294803 4 1 0 1.813548 -1.208846 1.081225 5 6 0 0.428899 1.410949 -0.499072 6 1 0 0.353040 2.476330 -0.383905 7 6 0 0.427873 -1.409981 -0.495412 8 1 0 0.359790 -2.476688 -0.387058 9 6 0 -1.530758 -0.687065 0.226543 10 6 0 -1.523149 0.689538 0.234899 11 1 0 -2.033421 -1.211012 -0.564647 12 1 0 -1.408501 1.218591 1.158733 13 1 0 -1.432070 -1.227462 1.145780 14 1 0 -2.033459 1.230704 -0.539341 15 1 0 0.138426 1.042709 -1.462334 16 1 0 0.126648 -1.039915 -1.454914 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4429220 3.6336493 2.3625625 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6656557124 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997846 0.002005 -0.000086 -0.065571 Ang= 7.52 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603144720 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0018 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 0.000971033 -0.000060981 -0.001727390 2 1 -0.000044346 0.000224257 -0.000057296 3 6 0.003152302 -0.000356630 0.002656633 4 1 -0.000129899 -0.000378282 0.000089101 5 6 -0.001539851 0.000419687 0.002226630 6 1 0.000048386 -0.000417514 0.000182830 7 6 -0.002531228 -0.000017867 -0.002973499 8 1 -0.000046021 0.000377412 -0.000290211 9 6 0.000639045 -0.000901088 -0.000050852 10 6 0.000145810 -0.000747799 -0.000119090 11 1 -0.000134081 0.000823697 0.000007284 12 1 -0.000174312 0.000384245 -0.000160335 13 1 -0.000263828 -0.000298465 -0.000149663 14 1 -0.000054148 -0.000187204 -0.000142596 15 1 0.000037183 0.000921078 -0.000179565 16 1 -0.000076047 0.000215455 0.000688019 ------------------------------------------------------------------- Cartesian Forces: Max 0.003152302 RMS 0.001008648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003717755 RMS 0.000594937 Search for a saddle point. Step number 16 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19058 0.00040 0.00942 0.01777 0.01918 Eigenvalues --- 0.02145 0.02209 0.02777 0.03153 0.03260 Eigenvalues --- 0.03789 0.04150 0.04555 0.05949 0.06624 Eigenvalues --- 0.07161 0.07498 0.09819 0.10096 0.11596 Eigenvalues --- 0.12364 0.12694 0.13202 0.14558 0.14811 Eigenvalues --- 0.17821 0.22392 0.33251 0.34543 0.36879 Eigenvalues --- 0.37215 0.37737 0.37962 0.39904 0.40042 Eigenvalues --- 0.40780 0.41038 0.41163 0.42349 0.46315 Eigenvalues --- 0.53427 0.81901 Eigenvectors required to have negative eigenvalues: A25 A26 R10 R16 R13 1 0.46679 0.44443 -0.26904 0.25185 0.24330 D16 R3 D21 R5 D10 1 -0.21559 -0.16904 -0.16648 -0.16613 -0.16316 RFO step: Lambda0=8.228153575D-07 Lambda=-1.28969625D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10085127 RMS(Int)= 0.01561915 Iteration 2 RMS(Cart)= 0.01223549 RMS(Int)= 0.00129456 Iteration 3 RMS(Cart)= 0.00021719 RMS(Int)= 0.00127376 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00127376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03043 -0.00002 0.00000 0.00033 0.00033 2.03076 R2 2.63550 -0.00039 0.00000 0.00211 0.00288 2.63838 R3 2.59466 -0.00221 0.00000 -0.06803 -0.06687 2.52779 R4 2.03027 0.00006 0.00000 -0.00033 -0.00033 2.02994 R5 2.58268 0.00372 0.00000 0.07817 0.07777 2.66045 R6 2.03008 -0.00002 0.00000 -0.00092 -0.00092 2.02915 R7 2.02461 0.00031 0.00000 -0.00783 -0.00805 2.01656 R8 2.03024 0.00007 0.00000 -0.00231 -0.00231 2.02793 R9 2.02503 -0.00041 0.00000 -0.00106 -0.00143 2.02360 R10 2.60149 -0.00020 0.00000 -0.02644 -0.02716 2.57433 R11 2.02930 -0.00014 0.00000 -0.00057 -0.00057 2.02873 R12 2.02365 -0.00013 0.00000 -0.00027 -0.00027 2.02338 R13 4.51118 -0.00025 0.00000 0.07185 0.07046 4.58164 R14 2.02343 0.00003 0.00000 0.00082 0.00082 2.02425 R15 2.02890 0.00013 0.00000 0.00202 0.00202 2.03092 R16 4.53777 -0.00066 0.00000 -0.17304 -0.17178 4.36599 A1 2.06588 -0.00012 0.00000 -0.00254 -0.00339 2.06249 A2 2.07556 -0.00014 0.00000 0.01421 0.01296 2.08852 A3 2.11794 0.00026 0.00000 -0.00607 -0.00431 2.11363 A4 2.06362 -0.00008 0.00000 0.01189 0.01148 2.07510 A5 2.11874 0.00027 0.00000 -0.00422 -0.00401 2.11473 A6 2.07713 -0.00018 0.00000 -0.00391 -0.00384 2.07328 A7 2.09409 -0.00035 0.00000 0.01307 0.00800 2.10209 A8 2.10597 0.00021 0.00000 -0.05562 -0.05771 2.04826 A9 2.00215 -0.00003 0.00000 -0.01591 -0.01981 1.98235 A10 2.09150 0.00072 0.00000 0.03119 0.03202 2.12352 A11 2.11189 -0.00106 0.00000 -0.00656 -0.00802 2.10387 A12 1.99915 0.00026 0.00000 -0.01110 -0.01119 1.98796 A13 2.08858 0.00019 0.00000 0.00708 0.00653 2.09510 A14 2.09312 0.00005 0.00000 -0.00880 -0.00942 2.08370 A15 1.71959 0.00027 0.00000 -0.00730 -0.01102 1.70856 A16 2.01459 -0.00032 0.00000 -0.02551 -0.02595 1.98864 A17 1.30147 0.00017 0.00000 0.11060 0.11144 1.41291 A18 2.05562 -0.00025 0.00000 -0.02826 -0.02671 2.02891 A19 2.09429 -0.00024 0.00000 -0.00338 -0.00362 2.09067 A20 2.09096 0.00002 0.00000 -0.01453 -0.01478 2.07618 A21 1.71793 0.00013 0.00000 0.00106 -0.00022 1.71771 A22 2.00869 0.00014 0.00000 0.01513 0.01559 2.02428 A23 2.05224 0.00006 0.00000 0.04978 0.04975 2.10199 A24 1.31301 0.00004 0.00000 -0.05385 -0.05325 1.25976 A25 1.16220 0.00124 0.00000 0.03642 0.03632 1.19852 A26 1.17616 0.00053 0.00000 0.00889 0.00826 1.18442 D1 0.00326 -0.00004 0.00000 -0.03560 -0.03478 -0.03152 D2 2.91031 -0.00004 0.00000 -0.01776 -0.01677 2.89353 D3 -2.90309 -0.00004 0.00000 -0.06475 -0.06360 -2.96669 D4 0.00395 -0.00004 0.00000 -0.04691 -0.04559 -0.04163 D5 0.08636 0.00039 0.00000 0.13701 0.13730 0.22366 D6 2.78439 -0.00007 0.00000 -0.01844 -0.01714 2.76725 D7 2.99144 0.00040 0.00000 0.16410 0.16435 -3.12739 D8 -0.59372 -0.00006 0.00000 0.00865 0.00992 -0.58380 D9 -3.00947 0.00025 0.00000 0.11196 0.11295 -2.89652 D10 0.57561 0.00038 0.00000 0.07935 0.08043 0.65604 D11 -0.10420 0.00026 0.00000 0.13200 0.13295 0.02875 D12 -2.80230 0.00039 0.00000 0.09938 0.10043 -2.70187 D13 1.76571 0.00055 0.00000 0.09496 0.09447 1.86018 D14 -1.79747 0.00004 0.00000 -0.04510 -0.04208 -1.83955 D15 -1.76240 -0.00009 0.00000 0.00768 0.00934 -1.75306 D16 1.80077 -0.00010 0.00000 -0.03340 -0.03118 1.76959 D17 2.69715 -0.00045 0.00000 -0.29632 -0.29575 2.40140 D18 0.01830 -0.00029 0.00000 -0.29345 -0.29304 -0.27475 D19 -1.33876 -0.00041 0.00000 -0.23157 -0.23162 -1.57038 D20 0.01099 -0.00016 0.00000 -0.22254 -0.22288 -0.21189 D21 -2.66786 0.00000 0.00000 -0.21967 -0.22017 -2.88803 D22 2.25827 -0.00013 0.00000 -0.15779 -0.15875 2.09952 D23 -2.24142 -0.00010 0.00000 -0.17287 -0.17295 -2.41437 D24 1.36291 0.00006 0.00000 -0.17000 -0.17024 1.19267 D25 0.00586 -0.00006 0.00000 -0.10812 -0.10882 -0.10296 D26 2.01865 -0.00020 0.00000 0.08870 0.08668 2.10533 D27 -2.19556 -0.00006 0.00000 0.10001 0.10024 -2.09532 D28 -0.25859 -0.00032 0.00000 0.12441 0.12347 -0.13513 D29 -2.03806 0.00016 0.00000 0.07323 0.07324 -1.96482 D30 0.23718 -0.00001 0.00000 0.10151 0.10216 0.33935 D31 2.17305 0.00017 0.00000 0.08982 0.08918 2.26222 Item Value Threshold Converged? Maximum Force 0.003718 0.000450 NO RMS Force 0.000595 0.000300 NO Maximum Displacement 0.389667 0.001800 NO RMS Displacement 0.105493 0.001200 NO Predicted change in Energy=-1.065320D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662347 0.105618 1.217784 2 1 0 1.161812 0.331258 2.142149 3 6 0 -0.727181 -0.029304 1.235217 4 1 0 -1.246305 0.066809 2.170721 5 6 0 1.333686 0.192914 0.064099 6 1 0 2.403650 0.283365 0.062788 7 6 0 -1.474305 -0.028247 0.041969 8 1 0 -2.540690 0.091879 0.045035 9 6 0 -0.787576 1.900536 -0.894182 10 6 0 0.570274 1.913733 -1.003152 11 1 0 -1.396067 1.787600 -1.771400 12 1 0 1.142618 2.621196 -0.438032 13 1 0 -1.257034 2.455929 -0.108305 14 1 0 1.022808 1.560464 -1.911684 15 1 0 0.950419 -0.353079 -0.768809 16 1 0 -1.093800 -0.503909 -0.838753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074630 0.000000 3 C 1.396172 2.126223 0.000000 4 H 2.133670 2.422762 1.074195 0.000000 5 C 1.337649 2.089730 2.380771 3.333184 0.000000 6 H 2.097080 2.422436 3.357745 4.220480 1.073782 7 C 2.442487 3.389559 1.407848 2.143036 2.816774 8 H 3.411008 4.261890 2.172564 2.488895 3.875740 9 C 3.128004 3.934724 2.874416 3.600919 2.886871 10 C 2.865365 3.570303 3.235596 4.096897 2.164034 11 H 4.000169 4.896891 3.576072 4.303936 3.655630 12 H 3.049675 3.449857 3.649802 4.363191 2.487005 13 H 3.311571 3.928051 2.874401 3.301813 3.444240 14 H 3.469881 4.238375 3.936090 4.903663 2.422923 15 H 2.059111 2.997779 2.633494 3.693608 1.067116 16 H 2.772168 3.830282 2.158937 3.066905 2.682049 6 7 8 9 10 6 H 0.000000 7 C 3.890511 0.000000 8 H 4.948079 1.073134 0.000000 9 C 3.703371 2.251262 2.688267 0.000000 10 C 2.674995 3.007303 3.754457 1.362279 0.000000 11 H 4.479377 2.567436 2.735886 1.073558 2.114855 12 H 2.703049 3.754762 4.494170 2.110231 1.071188 13 H 4.260272 2.498183 2.694442 1.070727 2.105655 14 H 2.726948 3.546313 4.322501 2.104388 1.074716 15 H 1.791227 2.577240 3.612226 2.848706 2.310382 16 H 3.696584 1.070845 1.797091 2.424500 2.939585 11 12 13 14 15 11 H 0.000000 12 H 2.986248 0.000000 13 H 1.797742 2.427832 0.000000 14 H 2.433563 1.819658 3.041663 0.000000 15 H 3.330720 2.998777 3.633132 2.230034 0.000000 16 H 2.492431 3.863732 3.053005 3.145289 2.050969 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 1.214853 0.837172 0.285439 2 1 0 1.715987 1.411001 1.043339 3 6 0 1.413726 -0.544620 0.265517 4 1 0 2.079842 -0.983570 0.984897 5 6 0 0.254025 1.407663 -0.449855 6 1 0 0.118839 2.472817 -0.436480 7 6 0 0.579017 -1.390014 -0.489868 8 1 0 0.574885 -2.453358 -0.345302 9 6 0 -1.448989 -0.802439 0.291237 10 6 0 -1.632469 0.541145 0.161151 11 1 0 -1.982731 -1.481930 -0.345896 12 1 0 -1.724188 1.152833 1.035718 13 1 0 -1.203521 -1.208719 1.250996 14 1 0 -2.102540 0.918355 -0.728659 15 1 0 0.026295 0.960247 -1.391500 16 1 0 0.216152 -1.081111 -1.448835 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5308252 3.5481880 2.3224221 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3447738008 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998473 0.013729 -0.003367 -0.053404 Ang= 6.33 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724139. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.595025675 A.U. after 15 cycles NFock= 15 Conv=0.42D-08 -V/T= 2.0016 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 -0.023817986 0.000344211 0.033834218 2 1 -0.000671124 -0.001273216 0.000904681 3 6 -0.016795865 0.003143519 -0.024387822 4 1 -0.000251891 0.003474893 -0.000690925 5 6 0.020969241 -0.009723718 -0.033043497 6 1 0.000270642 0.006389296 -0.000751141 7 6 0.020532706 0.006233509 0.017218903 8 1 -0.000661419 -0.003114308 0.005037742 9 6 -0.021632254 0.002762325 0.005674890 10 6 0.015523588 -0.005141244 0.000693794 11 1 -0.001343711 -0.009409232 0.001262838 12 1 0.002997340 -0.004571637 0.003207386 13 1 0.000480657 0.004188187 -0.001259692 14 1 0.000456295 0.006929307 -0.001906580 15 1 0.002148742 -0.001285176 -0.005177023 16 1 0.001795039 0.001053284 -0.000617772 ------------------------------------------------------------------- Cartesian Forces: Max 0.033834218 RMS 0.011265047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038553721 RMS 0.007285192 Search for a saddle point. Step number 17 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19153 -0.00535 0.01643 0.01911 0.02121 Eigenvalues --- 0.02179 0.02557 0.02817 0.03201 0.03311 Eigenvalues --- 0.03885 0.04271 0.04601 0.05985 0.06980 Eigenvalues --- 0.07189 0.07566 0.09783 0.10386 0.11545 Eigenvalues --- 0.12297 0.12731 0.13249 0.14530 0.14845 Eigenvalues --- 0.17990 0.22779 0.33468 0.35716 0.36879 Eigenvalues --- 0.37215 0.37738 0.37968 0.39906 0.40135 Eigenvalues --- 0.40812 0.41056 0.41321 0.42926 0.46199 Eigenvalues --- 0.53388 0.81672 Eigenvectors required to have negative eigenvalues: A25 A26 R16 R10 R13 1 0.46396 0.43362 0.28059 -0.26218 0.22537 D16 R5 D17 D10 R3 1 -0.20409 -0.17920 0.17863 -0.17248 -0.15533 RFO step: Lambda0=1.992983219D-03 Lambda=-1.68242283D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.788 Iteration 1 RMS(Cart)= 0.11580566 RMS(Int)= 0.00919300 Iteration 2 RMS(Cart)= 0.01139548 RMS(Int)= 0.00221029 Iteration 3 RMS(Cart)= 0.00011256 RMS(Int)= 0.00220847 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00220847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03076 0.00020 0.00000 -0.00180 -0.00180 2.02895 R2 2.63838 -0.00335 0.00000 0.00359 0.00419 2.64257 R3 2.52779 0.03855 0.00000 0.09121 0.09198 2.61977 R4 2.02994 -0.00017 0.00000 0.00215 0.00215 2.03208 R5 2.66045 -0.02985 0.00000 -0.11822 -0.11837 2.54208 R6 2.02915 0.00081 0.00000 0.00231 0.00231 2.03146 R7 2.01656 -0.00079 0.00000 0.01300 0.01309 2.02964 R8 2.02793 0.00032 0.00000 0.00404 0.00404 2.03197 R9 2.02360 0.00166 0.00000 0.00669 0.00621 2.02981 R10 2.57433 0.02099 0.00000 0.03412 0.03344 2.60777 R11 2.02873 0.00072 0.00000 -0.00176 -0.00176 2.02697 R12 2.02338 0.00104 0.00000 0.00040 0.00040 2.02378 R13 4.58164 -0.00590 0.00000 -0.02242 -0.02286 4.55878 R14 2.02425 0.00027 0.00000 -0.00104 -0.00104 2.02322 R15 2.03092 -0.00047 0.00000 0.00009 0.00009 2.03101 R16 4.36599 0.00007 0.00000 0.02518 0.02550 4.39149 A1 2.06249 0.00009 0.00000 -0.00176 -0.00104 2.06144 A2 2.08852 0.00279 0.00000 0.00359 0.00380 2.09232 A3 2.11363 -0.00326 0.00000 -0.00500 -0.00627 2.10737 A4 2.07510 -0.00075 0.00000 -0.01308 -0.01238 2.06272 A5 2.11473 0.00244 0.00000 0.03149 0.02922 2.14394 A6 2.07328 -0.00177 0.00000 -0.01339 -0.01215 2.06113 A7 2.10209 0.00333 0.00000 0.01078 0.00398 2.10606 A8 2.04826 0.00206 0.00000 0.08517 0.07855 2.12681 A9 1.98235 -0.00032 0.00000 0.01241 0.00527 1.98761 A10 2.12352 -0.00899 0.00000 -0.05236 -0.05033 2.07319 A11 2.10387 0.00882 0.00000 0.02480 0.02054 2.12441 A12 1.98796 -0.00007 0.00000 0.03567 0.03727 2.02523 A13 2.09510 0.00011 0.00000 0.02677 0.02731 2.12242 A14 2.08370 0.00066 0.00000 0.00348 0.00265 2.08634 A15 1.70856 -0.00163 0.00000 -0.08119 -0.08452 1.62404 A16 1.98864 0.00036 0.00000 -0.00325 -0.00414 1.98449 A17 1.41291 -0.00098 0.00000 -0.00046 0.00202 1.41492 A18 2.02891 0.00036 0.00000 0.03986 0.04179 2.07070 A19 2.09067 0.00089 0.00000 0.02769 0.02881 2.11948 A20 2.07618 0.00129 0.00000 -0.00003 0.00069 2.07687 A21 1.71771 0.00001 0.00000 0.08844 0.08497 1.80268 A22 2.02428 -0.00196 0.00000 -0.01173 -0.01399 2.01029 A23 2.10199 -0.00075 0.00000 -0.11089 -0.11024 1.99175 A24 1.25976 0.00032 0.00000 -0.02759 -0.02536 1.23440 A25 1.19852 -0.01309 0.00000 0.12119 0.11749 1.31600 A26 1.18442 -0.01233 0.00000 -0.05066 -0.04731 1.13711 D1 -0.03152 0.00008 0.00000 -0.02980 -0.02894 -0.06045 D2 2.89353 -0.00061 0.00000 -0.00486 -0.00378 2.88975 D3 -2.96669 0.00180 0.00000 -0.01279 -0.01099 -2.97768 D4 -0.04163 0.00111 0.00000 0.01215 0.01416 -0.02747 D5 0.22366 -0.00572 0.00000 -0.09873 -0.09921 0.12445 D6 2.76725 0.00326 0.00000 0.10045 0.10293 2.87019 D7 -3.12739 -0.00779 0.00000 -0.11663 -0.11806 3.03773 D8 -0.58380 0.00119 0.00000 0.08255 0.08408 -0.49972 D9 -2.89652 -0.00186 0.00000 -0.04594 -0.04563 -2.94215 D10 0.65604 -0.00119 0.00000 -0.07773 -0.07583 0.58021 D11 0.02875 -0.00243 0.00000 -0.02099 -0.02054 0.00822 D12 -2.70187 -0.00176 0.00000 -0.05279 -0.05073 -2.75261 D13 1.86018 -0.01246 0.00000 -0.14131 -0.14480 1.71538 D14 -1.83955 -0.00292 0.00000 0.04182 0.04215 -1.79740 D15 -1.75306 -0.00081 0.00000 -0.00358 -0.00206 -1.75512 D16 1.76959 0.00202 0.00000 -0.01354 -0.01217 1.75743 D17 2.40140 0.00539 0.00000 -0.00640 -0.00520 2.39619 D18 -0.27475 0.00539 0.00000 -0.04109 -0.04058 -0.31533 D19 -1.57038 0.00502 0.00000 -0.05670 -0.05592 -1.62631 D20 -0.21189 0.00289 0.00000 -0.06238 -0.06272 -0.27461 D21 -2.88803 0.00289 0.00000 -0.09706 -0.09810 -2.98613 D22 2.09952 0.00252 0.00000 -0.11268 -0.11344 1.98608 D23 -2.41437 0.00334 0.00000 -0.05084 -0.05213 -2.46650 D24 1.19267 0.00333 0.00000 -0.08553 -0.08752 1.10516 D25 -0.10296 0.00296 0.00000 -0.10114 -0.10286 -0.20582 D26 2.10533 0.00265 0.00000 0.14766 0.14340 2.24873 D27 -2.09532 0.00286 0.00000 0.18330 0.18188 -1.91344 D28 -0.13513 0.00282 0.00000 0.18066 0.17995 0.04482 D29 -1.96482 0.00227 0.00000 0.20267 0.20628 -1.75855 D30 0.33935 0.00295 0.00000 0.24153 0.23839 0.57774 D31 2.26222 0.00092 0.00000 0.22788 0.23035 2.49257 Item Value Threshold Converged? Maximum Force 0.038554 0.000450 NO RMS Force 0.007285 0.000300 NO Maximum Displacement 0.330562 0.001800 NO RMS Displacement 0.117387 0.001200 NO Predicted change in Energy=-1.012676D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.630087 0.092322 1.253874 2 1 0 1.064573 0.343164 2.203127 3 6 0 -0.762902 0.002871 1.169819 4 1 0 -1.335491 0.133050 2.070669 5 6 0 1.408469 0.127049 0.107223 6 1 0 2.469055 0.291189 0.169215 7 6 0 -1.422840 -0.022864 -0.002108 8 1 0 -2.491667 0.094604 0.002859 9 6 0 -0.819276 1.919835 -0.812836 10 6 0 0.535102 1.896817 -1.076385 11 1 0 -1.546059 1.829137 -1.596474 12 1 0 1.208917 2.576801 -0.596945 13 1 0 -1.180291 2.439634 0.051100 14 1 0 0.876507 1.500481 -2.015258 15 1 0 1.093798 -0.342633 -0.805983 16 1 0 -1.003326 -0.484695 -0.876452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073676 0.000000 3 C 1.398387 2.126779 0.000000 4 H 2.128923 2.412882 1.075331 0.000000 5 C 1.386323 2.134897 2.420616 3.374088 0.000000 6 H 2.144256 2.472260 3.395568 4.256185 1.075002 7 C 2.409412 3.344288 1.345211 2.080467 2.837382 8 H 3.363093 4.189248 2.087783 2.369401 3.901667 9 C 3.116367 3.889834 2.758414 3.431280 3.003904 10 C 2.948784 3.667339 3.212052 4.063735 2.301255 11 H 3.984547 4.843602 3.406017 4.045861 3.811682 12 H 3.151699 3.584742 3.692511 4.422906 2.556747 13 H 3.199063 3.750442 2.713587 3.069703 3.471725 14 H 3.568033 4.378302 3.882681 4.843306 2.583452 15 H 2.155742 3.086408 2.733221 3.795108 1.074041 16 H 2.745774 3.800705 2.117250 3.029433 2.675556 6 7 8 9 10 6 H 0.000000 7 C 3.908303 0.000000 8 H 4.967402 1.075274 0.000000 9 C 3.798689 2.189897 2.606476 0.000000 10 C 2.805305 2.944959 3.684300 1.379974 0.000000 11 H 4.648019 2.446854 2.541780 1.072627 2.146230 12 H 2.720105 3.746763 4.496153 2.142844 1.070639 13 H 4.236448 2.474986 2.687229 1.070937 2.123310 14 H 2.961507 3.414726 4.170598 2.120698 1.074766 15 H 1.801132 2.661190 3.701480 2.962880 2.323874 16 H 3.708483 1.074131 1.823166 2.412403 2.842240 11 12 13 14 15 11 H 0.000000 12 H 3.024558 0.000000 13 H 1.794713 2.479333 0.000000 14 H 2.480367 1.811235 3.063048 0.000000 15 H 3.508604 2.929171 3.694195 2.215091 0.000000 16 H 2.483306 3.787466 3.073006 2.961685 2.103111 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 1.336074 0.648761 0.330236 2 1 0 1.897148 1.071571 1.142153 3 6 0 1.267795 -0.744471 0.231607 4 1 0 1.825958 -1.331664 0.938710 5 6 0 0.494654 1.454492 -0.421229 6 1 0 0.481284 2.519537 -0.275872 7 6 0 0.380513 -1.377344 -0.556933 8 1 0 0.256145 -2.439789 -0.447583 9 6 0 -1.487447 -0.670085 0.340930 10 6 0 -1.605286 0.687754 0.124795 11 1 0 -2.045225 -1.381650 -0.236207 12 1 0 -1.668595 1.379461 0.939535 13 1 0 -1.206002 -1.027956 1.310272 14 1 0 -2.025606 1.033225 -0.802083 15 1 0 0.111574 1.140873 -1.374360 16 1 0 0.055497 -0.958252 -1.491001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4425291 3.5577578 2.3262577 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.8137781802 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998049 -0.017322 -0.000345 0.059982 Ang= -7.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724036. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.597074667 A.U. after 15 cycles NFock= 15 Conv=0.69D-08 -V/T= 2.0019 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 0.012550729 -0.000000309 -0.023696737 2 1 0.001997882 -0.001665673 -0.000770620 3 6 0.008040706 -0.002338839 0.022872701 4 1 0.001405697 0.003750541 0.000497567 5 6 -0.009510393 -0.002439407 0.014423546 6 1 -0.001226602 0.002713200 0.001253358 7 6 -0.012064116 -0.001463944 -0.018197700 8 1 0.000073316 -0.004796336 -0.002412940 9 6 0.011214315 0.007646114 -0.000757699 10 6 -0.013361696 0.001930099 -0.001625470 11 1 0.001096184 -0.008224194 -0.001245165 12 1 0.000738112 -0.005246839 0.006267425 13 1 0.001489482 0.005394124 -0.001569148 14 1 -0.000305297 0.004370888 -0.001788556 15 1 -0.000193152 -0.002615002 0.006040575 16 1 -0.001945165 0.002985578 0.000708863 ------------------------------------------------------------------- Cartesian Forces: Max 0.023696737 RMS 0.007608549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023720934 RMS 0.004774779 Search for a saddle point. Step number 18 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19460 -0.00446 0.01801 0.01906 0.02106 Eigenvalues --- 0.02179 0.02354 0.02809 0.03205 0.03314 Eigenvalues --- 0.03853 0.04327 0.04608 0.05974 0.07048 Eigenvalues --- 0.07309 0.07624 0.09852 0.11039 0.11833 Eigenvalues --- 0.12579 0.12764 0.13301 0.14643 0.15000 Eigenvalues --- 0.17839 0.23653 0.33552 0.36876 0.37214 Eigenvalues --- 0.37549 0.37740 0.37972 0.39903 0.40266 Eigenvalues --- 0.40830 0.41081 0.41485 0.45134 0.46721 Eigenvalues --- 0.53391 0.81432 Eigenvectors required to have negative eigenvalues: A25 A26 R16 R10 R13 1 0.46498 0.43679 0.27076 -0.25952 0.22713 D16 D10 D17 R5 R3 1 -0.20819 -0.17927 0.17635 -0.17525 -0.15806 RFO step: Lambda0=3.062548226D-04 Lambda=-9.31925965D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.630 Iteration 1 RMS(Cart)= 0.09137071 RMS(Int)= 0.00480521 Iteration 2 RMS(Cart)= 0.00542196 RMS(Int)= 0.00131871 Iteration 3 RMS(Cart)= 0.00001837 RMS(Int)= 0.00131860 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00131860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02895 -0.00026 0.00000 0.00248 0.00248 2.03143 R2 2.64257 0.00221 0.00000 -0.00452 -0.00407 2.63850 R3 2.61977 -0.02372 0.00000 -0.05105 -0.05020 2.56957 R4 2.03208 0.00012 0.00000 -0.00296 -0.00296 2.02913 R5 2.54208 0.02282 0.00000 0.08338 0.08296 2.62504 R6 2.03146 -0.00072 0.00000 -0.00102 -0.00102 2.03043 R7 2.02964 -0.00365 0.00000 -0.01372 -0.01333 2.01632 R8 2.03197 -0.00061 0.00000 -0.00057 -0.00057 2.03140 R9 2.02981 -0.00375 0.00000 -0.00695 -0.00764 2.02217 R10 2.60777 -0.01240 0.00000 -0.00624 -0.00685 2.60092 R11 2.02697 0.00086 0.00000 0.00339 0.00339 2.03036 R12 2.02378 0.00085 0.00000 0.00450 0.00450 2.02828 R13 4.55878 0.00366 0.00000 -0.03708 -0.03728 4.52150 R14 2.02322 -0.00006 0.00000 -0.00171 -0.00171 2.02151 R15 2.03101 -0.00015 0.00000 -0.00098 -0.00098 2.03004 R16 4.39149 0.00266 0.00000 0.08614 0.08632 4.47781 A1 2.06144 -0.00059 0.00000 -0.00585 -0.00655 2.05489 A2 2.09232 -0.00416 0.00000 -0.03616 -0.03713 2.05519 A3 2.10737 0.00497 0.00000 0.04806 0.04931 2.15667 A4 2.06272 0.00077 0.00000 0.00727 0.00621 2.06893 A5 2.14394 -0.00447 0.00000 -0.04946 -0.05027 2.09367 A6 2.06113 0.00343 0.00000 0.02918 0.02813 2.08926 A7 2.10606 -0.00226 0.00000 -0.03194 -0.03352 2.07254 A8 2.12681 0.00038 0.00000 0.03898 0.03965 2.16646 A9 1.98761 0.00162 0.00000 0.01516 0.01409 2.00171 A10 2.07319 0.00482 0.00000 0.01928 0.01983 2.09303 A11 2.12441 -0.00269 0.00000 -0.01620 -0.01785 2.10656 A12 2.02523 -0.00200 0.00000 -0.01175 -0.01114 2.01409 A13 2.12242 -0.00005 0.00000 -0.01007 -0.01004 2.11238 A14 2.08634 -0.00226 0.00000 -0.05249 -0.05007 2.03627 A15 1.62404 -0.00011 0.00000 -0.09619 -0.09697 1.52706 A16 1.98449 0.00246 0.00000 0.04516 0.04153 2.02602 A17 1.41492 -0.00275 0.00000 0.01882 0.01727 1.43219 A18 2.07070 0.00276 0.00000 0.13152 0.12976 2.20046 A19 2.11948 0.00024 0.00000 0.02411 0.02525 2.14473 A20 2.07687 -0.00071 0.00000 0.00154 0.00108 2.07795 A21 1.80268 0.00289 0.00000 0.08974 0.08913 1.89180 A22 2.01029 0.00061 0.00000 -0.01220 -0.01352 1.99677 A23 1.99175 -0.00397 0.00000 -0.12376 -0.12377 1.86798 A24 1.23440 0.00061 0.00000 -0.00921 -0.00829 1.22611 A25 1.31600 0.00183 0.00000 -0.05171 -0.05243 1.26358 A26 1.13711 0.00475 0.00000 -0.00596 -0.00629 1.13081 D1 -0.06045 0.00038 0.00000 0.02004 0.02021 -0.04025 D2 2.88975 -0.00091 0.00000 -0.05653 -0.05536 2.83439 D3 -2.97768 -0.00010 0.00000 -0.00542 -0.00570 -2.98338 D4 -0.02747 -0.00139 0.00000 -0.08198 -0.08127 -0.10874 D5 0.12445 -0.00183 0.00000 -0.11267 -0.11190 0.01255 D6 2.87019 -0.00228 0.00000 -0.04236 -0.04193 2.82825 D7 3.03773 -0.00086 0.00000 -0.08265 -0.08209 2.95565 D8 -0.49972 -0.00130 0.00000 -0.01233 -0.01212 -0.51183 D9 -2.94215 -0.00178 0.00000 -0.05443 -0.05450 -2.99666 D10 0.58021 -0.00179 0.00000 -0.02588 -0.02550 0.55471 D11 0.00822 -0.00334 0.00000 -0.13319 -0.13335 -0.12514 D12 -2.75261 -0.00336 0.00000 -0.10464 -0.10435 -2.85696 D13 1.71538 0.00310 0.00000 -0.02535 -0.02524 1.69014 D14 -1.79740 0.00188 0.00000 0.03015 0.03188 -1.76552 D15 -1.75512 0.00401 0.00000 0.04556 0.04565 -1.70947 D16 1.75743 0.00258 0.00000 0.06695 0.06692 1.82435 D17 2.39619 0.00461 0.00000 0.01993 0.02008 2.41628 D18 -0.31533 0.00410 0.00000 -0.01288 -0.01274 -0.32807 D19 -1.62631 0.00199 0.00000 -0.04829 -0.04806 -1.67437 D20 -0.27461 0.00359 0.00000 0.05130 0.05187 -0.22274 D21 -2.98613 0.00308 0.00000 0.01849 0.01905 -2.96708 D22 1.98608 0.00097 0.00000 -0.01692 -0.01627 1.96980 D23 -2.46650 0.00131 0.00000 -0.01665 -0.01845 -2.48495 D24 1.10516 0.00080 0.00000 -0.04946 -0.05127 1.05389 D25 -0.20582 -0.00131 0.00000 -0.08487 -0.08659 -0.29241 D26 2.24873 -0.00221 0.00000 0.11515 0.11096 2.35968 D27 -1.91344 -0.00214 0.00000 0.11890 0.11590 -1.79754 D28 0.04482 -0.00064 0.00000 0.18730 0.19253 0.23735 D29 -1.75855 -0.00283 0.00000 0.12265 0.12403 -1.63452 D30 0.57774 -0.00308 0.00000 0.13708 0.13426 0.71200 D31 2.49257 -0.00134 0.00000 0.14636 0.14694 2.63952 Item Value Threshold Converged? Maximum Force 0.023721 0.000450 NO RMS Force 0.004775 0.000300 NO Maximum Displacement 0.225530 0.001800 NO RMS Displacement 0.090814 0.001200 NO Predicted change in Energy=-5.045862D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.610167 0.124432 1.217159 2 1 0 1.048881 0.424405 2.151582 3 6 0 -0.778730 -0.008401 1.164326 4 1 0 -1.344380 0.156374 2.062026 5 6 0 1.408693 0.115666 0.116602 6 1 0 2.440590 0.394928 0.224606 7 6 0 -1.427344 -0.029491 -0.063878 8 1 0 -2.501078 0.003058 -0.103860 9 6 0 -0.829676 1.941020 -0.733803 10 6 0 0.500239 1.842145 -1.074229 11 1 0 -1.598316 1.891116 -1.482856 12 1 0 1.258757 2.457455 -0.637905 13 1 0 -1.061220 2.516116 0.142362 14 1 0 0.765333 1.417713 -2.024806 15 1 0 1.180880 -0.408936 -0.784152 16 1 0 -0.948140 -0.440839 -0.927730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074989 0.000000 3 C 1.396234 2.121829 0.000000 4 H 2.129571 2.409888 1.073767 0.000000 5 C 1.359759 2.089480 2.428566 3.371311 0.000000 6 H 2.099708 2.377174 3.377834 4.214144 1.074459 7 C 2.411680 3.353503 1.389111 2.135625 2.845479 8 H 3.382257 4.226909 2.138904 2.460186 3.917600 9 C 3.029751 3.762253 2.721347 3.356567 3.010880 10 C 2.865847 3.566070 3.173548 4.010054 2.285628 11 H 3.910071 4.729486 3.359681 3.954744 3.840910 12 H 3.050398 3.458118 3.671489 4.400104 2.464901 13 H 3.109482 3.586746 2.738137 3.055106 3.444313 14 H 3.493850 4.302241 3.819488 4.769072 2.587444 15 H 2.148357 3.054573 2.792322 3.846718 1.066988 16 H 2.710794 3.770797 2.142989 3.074461 2.637232 6 7 8 9 10 6 H 0.000000 7 C 3.901829 0.000000 8 H 4.968051 1.074970 0.000000 9 C 3.742136 2.165392 2.635548 0.000000 10 C 2.747066 2.870437 3.651268 1.376350 0.000000 11 H 4.633224 2.394047 2.506267 1.074420 2.138529 12 H 2.528769 3.705341 4.521684 2.153475 1.069736 13 H 4.094981 2.580058 2.906764 1.073319 2.091049 14 H 2.985369 3.278333 4.044839 2.117685 1.074250 15 H 1.802958 2.732326 3.766875 3.093083 2.369553 16 H 3.675578 1.070086 1.813125 2.392675 2.707634 11 12 13 14 15 11 H 0.000000 12 H 3.032746 0.000000 13 H 1.822205 2.448377 0.000000 14 H 2.470760 1.802228 3.039638 0.000000 15 H 3.674556 2.871176 3.800180 2.246898 0.000000 16 H 2.483729 3.654382 3.146660 2.755682 2.134095 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 1.320302 0.561388 0.340762 2 1 0 1.857692 0.960237 1.182030 3 6 0 1.219960 -0.827042 0.232773 4 1 0 1.711947 -1.435693 0.967939 5 6 0 0.599793 1.428650 -0.419284 6 1 0 0.604860 2.471117 -0.159092 7 6 0 0.257355 -1.390673 -0.595081 8 1 0 0.090367 -2.452452 -0.577763 9 6 0 -1.484854 -0.581605 0.404437 10 6 0 -1.526901 0.754781 0.077872 11 1 0 -2.087494 -1.299366 -0.120942 12 1 0 -1.532707 1.532302 0.812558 13 1 0 -1.245954 -0.821352 1.422996 14 1 0 -1.917439 1.045880 -0.879601 15 1 0 0.259579 1.217811 -1.408357 16 1 0 -0.054781 -0.891477 -1.488646 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4031767 3.6606350 2.3931306 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8044488453 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999526 0.000431 0.000488 0.030772 Ang= 3.53 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724162. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.596615635 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0019 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 -0.001295971 -0.007015534 0.008074083 2 1 -0.000389571 -0.000628502 0.000723546 3 6 -0.003615392 -0.000169187 -0.017968166 4 1 -0.001030003 -0.000133022 -0.001090687 5 6 0.003104336 0.008961158 -0.003167368 6 1 0.000527636 -0.001763193 -0.001149109 7 6 0.005084685 0.003431615 0.020599362 8 1 0.000596518 -0.001166586 0.000158450 9 6 0.010446962 0.005794132 -0.003036451 10 6 -0.002112462 -0.001076127 -0.005662038 11 1 0.000658825 -0.003381075 0.000951257 12 1 -0.002163259 -0.000475345 0.004733679 13 1 -0.005638219 -0.000803534 -0.001454909 14 1 -0.000103263 0.003367338 -0.002521157 15 1 -0.002846764 -0.004526667 0.000974294 16 1 -0.001224059 -0.000415472 -0.000164787 ------------------------------------------------------------------- Cartesian Forces: Max 0.020599362 RMS 0.005277626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015845869 RMS 0.003241556 Search for a saddle point. Step number 19 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19031 -0.00071 0.01562 0.01900 0.02107 Eigenvalues --- 0.02198 0.02523 0.02953 0.03296 0.03723 Eigenvalues --- 0.03903 0.04442 0.04668 0.05909 0.07061 Eigenvalues --- 0.07553 0.08230 0.10072 0.11119 0.11797 Eigenvalues --- 0.12640 0.12761 0.13232 0.14687 0.15025 Eigenvalues --- 0.17866 0.24226 0.33631 0.36875 0.37214 Eigenvalues --- 0.37738 0.37901 0.37972 0.39891 0.40329 Eigenvalues --- 0.40819 0.41079 0.41395 0.45638 0.48474 Eigenvalues --- 0.53362 0.81106 Eigenvectors required to have negative eigenvalues: A26 A25 R16 R10 R13 1 0.44019 0.43703 0.28052 -0.26142 0.22454 D16 D10 D17 R3 D14 1 -0.20460 -0.18515 0.18198 -0.17257 0.15399 RFO step: Lambda0=7.755321594D-04 Lambda=-7.72407925D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.892 Iteration 1 RMS(Cart)= 0.13798969 RMS(Int)= 0.02909719 Iteration 2 RMS(Cart)= 0.04029954 RMS(Int)= 0.00384334 Iteration 3 RMS(Cart)= 0.00120825 RMS(Int)= 0.00372644 Iteration 4 RMS(Cart)= 0.00000468 RMS(Int)= 0.00372644 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00372644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03143 0.00029 0.00000 -0.00083 -0.00083 2.03060 R2 2.63850 0.00010 0.00000 -0.00142 0.00043 2.63893 R3 2.56957 0.00530 0.00000 -0.00153 -0.00161 2.56796 R4 2.02913 -0.00039 0.00000 0.00082 0.00082 2.02994 R5 2.62504 -0.01585 0.00000 -0.01714 -0.01508 2.60996 R6 2.03043 -0.00007 0.00000 0.00065 0.00065 2.03108 R7 2.01632 0.00195 0.00000 0.01042 0.00888 2.02519 R8 2.03140 -0.00064 0.00000 0.00032 0.00032 2.03172 R9 2.02217 0.00367 0.00000 0.00246 0.00275 2.02492 R10 2.60092 -0.00480 0.00000 -0.00114 -0.00290 2.59802 R11 2.03036 -0.00098 0.00000 -0.00015 -0.00015 2.03021 R12 2.02828 -0.00040 0.00000 -0.00344 -0.00344 2.02484 R13 4.52150 0.00008 0.00000 0.04758 0.04759 4.56909 R14 2.02151 0.00012 0.00000 0.00110 0.00110 2.02261 R15 2.03004 0.00088 0.00000 -0.00067 -0.00067 2.02936 R16 4.47781 0.00271 0.00000 -0.04469 -0.04537 4.43243 A1 2.05489 0.00062 0.00000 0.00108 0.00143 2.05632 A2 2.05519 0.00186 0.00000 0.01144 0.01234 2.06753 A3 2.15667 -0.00260 0.00000 -0.01536 -0.01718 2.13949 A4 2.06893 -0.00110 0.00000 -0.00086 -0.00165 2.06728 A5 2.09367 0.00533 0.00000 0.01834 0.01833 2.11200 A6 2.08926 -0.00379 0.00000 -0.00826 -0.00859 2.08067 A7 2.07254 0.00287 0.00000 0.00296 0.00536 2.07791 A8 2.16646 -0.00418 0.00000 -0.01170 -0.01460 2.15186 A9 2.00171 0.00021 0.00000 0.00138 0.00171 2.00342 A10 2.09303 0.00048 0.00000 -0.01069 -0.01054 2.08249 A11 2.10656 -0.00336 0.00000 0.03149 0.03164 2.13820 A12 2.01409 0.00150 0.00000 -0.00409 -0.00546 2.00863 A13 2.11238 -0.00042 0.00000 -0.01831 -0.01533 2.09704 A14 2.03627 0.00319 0.00000 0.02775 0.03209 2.06836 A15 1.52706 0.00191 0.00000 0.15888 0.14810 1.67517 A16 2.02602 -0.00184 0.00000 0.00090 -0.00526 2.02076 A17 1.43219 -0.00064 0.00000 -0.07839 -0.07251 1.35968 A18 2.20046 -0.00368 0.00000 -0.11921 -0.12051 2.07995 A19 2.14473 -0.00286 0.00000 -0.02653 -0.02479 2.11994 A20 2.07795 0.00092 0.00000 0.00411 0.00550 2.08345 A21 1.89180 -0.00232 0.00000 -0.09537 -0.10687 1.78494 A22 1.99677 0.00176 0.00000 0.00627 0.00343 2.00019 A23 1.86798 0.00275 0.00000 0.12469 0.13139 1.99937 A24 1.22611 0.00161 0.00000 0.02615 0.03026 1.25638 A25 1.26358 0.00745 0.00000 -0.04434 -0.04399 1.21959 A26 1.13081 0.00845 0.00000 0.01735 0.02181 1.15262 D1 -0.04025 0.00009 0.00000 0.01452 0.01431 -0.02594 D2 2.83439 0.00132 0.00000 0.05168 0.04953 2.88391 D3 -2.98338 0.00056 0.00000 0.03010 0.03208 -2.95130 D4 -0.10874 0.00179 0.00000 0.06726 0.06730 -0.04144 D5 0.01255 0.00218 0.00000 0.06379 0.06229 0.07484 D6 2.82825 -0.00184 0.00000 0.03673 0.03598 2.86424 D7 2.95565 0.00158 0.00000 0.04711 0.04323 2.99888 D8 -0.51183 -0.00244 0.00000 0.02005 0.01692 -0.49491 D9 -2.99666 -0.00285 0.00000 0.05815 0.06124 -2.93542 D10 0.55471 0.00067 0.00000 0.01216 0.01534 0.57005 D11 -0.12514 -0.00117 0.00000 0.09694 0.09783 -0.02731 D12 -2.85696 0.00235 0.00000 0.05095 0.05193 -2.80503 D13 1.69014 0.00431 0.00000 0.02269 0.01553 1.70567 D14 -1.76552 0.00093 0.00000 -0.00300 -0.00899 -1.77451 D15 -1.70947 -0.00524 0.00000 -0.01663 -0.01224 -1.72172 D16 1.82435 -0.00170 0.00000 -0.05869 -0.05475 1.76960 D17 2.41628 0.00236 0.00000 0.13770 0.14140 2.55768 D18 -0.32807 0.00246 0.00000 0.18425 0.18470 -0.14337 D19 -1.67437 0.00153 0.00000 0.20004 0.20338 -1.47100 D20 -0.22274 0.00085 0.00000 0.11463 0.11687 -0.10587 D21 -2.96708 0.00095 0.00000 0.16117 0.16017 -2.80691 D22 1.96980 0.00002 0.00000 0.17697 0.17885 2.14865 D23 -2.48495 0.00285 0.00000 0.14692 0.14638 -2.33857 D24 1.05389 0.00295 0.00000 0.19347 0.18968 1.24357 D25 -0.29241 0.00202 0.00000 0.20926 0.20836 -0.08405 D26 2.35968 -0.00073 0.00000 -0.23951 -0.24763 2.11205 D27 -1.79754 -0.00144 0.00000 -0.27774 -0.28604 -2.08358 D28 0.23735 -0.00499 0.00000 -0.35989 -0.34974 -0.11239 D29 -1.63452 0.00122 0.00000 -0.27637 -0.26905 -1.90357 D30 0.71200 -0.00214 0.00000 -0.28724 -0.28792 0.42408 D31 2.63952 -0.00066 0.00000 -0.30896 -0.30545 2.33407 Item Value Threshold Converged? Maximum Force 0.015846 0.000450 NO RMS Force 0.003242 0.000300 NO Maximum Displacement 0.540786 0.001800 NO RMS Displacement 0.166256 0.001200 NO Predicted change in Energy=-6.475741D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.648932 0.111327 1.188775 2 1 0 1.139099 0.394954 2.101984 3 6 0 -0.744527 0.020275 1.198173 4 1 0 -1.263670 0.212635 2.118712 5 6 0 1.375305 0.100164 0.040348 6 1 0 2.429191 0.305891 0.087276 7 6 0 -1.461717 -0.038057 0.019290 8 1 0 -2.529493 0.084687 0.046049 9 6 0 -0.825166 1.893843 -0.848218 10 6 0 0.544468 1.893087 -0.967439 11 1 0 -1.442272 1.738646 -1.713839 12 1 0 1.159183 2.516477 -0.351733 13 1 0 -1.269151 2.461120 -0.055008 14 1 0 0.991818 1.605940 -1.900537 15 1 0 1.053358 -0.393803 -0.854559 16 1 0 -1.080701 -0.510424 -0.863828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074550 0.000000 3 C 1.396463 2.122571 0.000000 4 H 2.129106 2.409734 1.074199 0.000000 5 C 1.358907 2.095957 2.416740 3.361017 0.000000 6 H 2.102493 2.394016 3.374634 4.215761 1.074802 7 C 2.417613 3.359964 1.381133 2.123592 2.840466 8 H 3.377709 4.216835 2.125474 2.431997 3.904833 9 C 3.082153 3.848207 2.775693 3.438229 2.974711 10 C 2.799079 3.466893 3.139873 3.951912 2.218219 11 H 3.930200 4.798904 3.452456 4.129050 3.701423 12 H 2.901425 3.243761 3.501049 4.157042 2.457438 13 H 3.278348 3.836837 2.793459 3.127423 3.546315 14 H 3.448955 4.184298 3.889888 4.814861 2.486253 15 H 2.143346 3.061149 2.759992 3.817948 1.071686 16 H 2.755247 3.813563 2.155574 3.074384 2.687437 6 7 8 9 10 6 H 0.000000 7 C 3.906672 0.000000 8 H 4.963786 1.075141 0.000000 9 C 3.739997 2.211336 2.641494 0.000000 10 C 2.680260 2.954273 3.707655 1.374813 0.000000 11 H 4.503890 2.482093 2.648553 1.074339 2.127933 12 H 2.586955 3.678644 4.436008 2.138180 1.070320 13 H 4.282872 2.507686 2.691859 1.071499 2.108176 14 H 2.776251 3.522541 4.301516 2.119362 1.073893 15 H 1.808187 2.686218 3.725167 2.960104 2.345543 16 H 3.726970 1.071542 1.811362 2.417859 2.903235 11 12 13 14 15 11 H 0.000000 12 H 3.037749 0.000000 13 H 1.817597 2.447022 0.000000 14 H 2.444844 1.804406 3.041265 0.000000 15 H 3.393209 2.955293 3.766154 2.257615 0.000000 16 H 2.431372 3.800191 3.085414 3.138327 2.137263 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 1.252795 0.707643 0.314897 2 1 0 1.746327 1.204825 1.129694 3 6 0 1.291910 -0.687914 0.283320 4 1 0 1.831222 -1.202313 1.056909 5 6 0 0.427414 1.434848 -0.482942 6 1 0 0.345502 2.494309 -0.321593 7 6 0 0.445589 -1.404996 -0.539519 8 1 0 0.360265 -2.468696 -0.408413 9 6 0 -1.483689 -0.710320 0.288320 10 6 0 -1.542536 0.658842 0.178577 11 1 0 -2.031288 -1.330638 -0.396913 12 1 0 -1.495076 1.290976 1.040980 13 1 0 -1.289500 -1.138313 1.251244 14 1 0 -2.028747 1.098685 -0.671942 15 1 0 0.092674 1.099551 -1.444210 16 1 0 0.119723 -1.037013 -1.491675 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3928178 3.6770849 2.3802253 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8067993377 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998941 0.005762 0.003117 -0.045549 Ang= 5.28 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724209. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.601219633 A.U. after 14 cycles NFock= 14 Conv=0.66D-08 -V/T= 2.0018 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 -0.004818758 -0.006252904 0.008053727 2 1 0.000342787 -0.001131284 0.000447736 3 6 -0.003376098 -0.003601617 -0.012739349 4 1 -0.000548013 0.001369257 -0.000980116 5 6 0.004604793 0.004257306 -0.006079804 6 1 -0.000005506 -0.000625745 -0.001524615 7 6 0.002940367 0.006825147 0.012468559 8 1 0.000120683 -0.003442884 -0.000095949 9 6 0.005043779 0.004547687 0.000163884 10 6 -0.000744744 0.001853536 -0.005745270 11 1 -0.000030941 -0.002889620 0.001425095 12 1 -0.001727854 -0.000461580 0.001932801 13 1 -0.002281226 0.000319327 -0.001871890 14 1 -0.000145378 0.002226360 -0.001299193 15 1 -0.000624042 -0.003433257 0.004164405 16 1 0.001250151 0.000440270 0.001679977 ------------------------------------------------------------------- Cartesian Forces: Max 0.012739349 RMS 0.004005703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011985210 RMS 0.002960901 Search for a saddle point. Step number 20 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 13 14 16 17 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19708 0.00541 0.01793 0.01962 0.02089 Eigenvalues --- 0.02249 0.02610 0.02905 0.03280 0.03821 Eigenvalues --- 0.04318 0.04548 0.05192 0.06359 0.07255 Eigenvalues --- 0.07696 0.08803 0.10992 0.11188 0.12028 Eigenvalues --- 0.12707 0.13231 0.13268 0.14702 0.15074 Eigenvalues --- 0.17979 0.24440 0.33649 0.36880 0.37215 Eigenvalues --- 0.37740 0.37952 0.37984 0.39925 0.40341 Eigenvalues --- 0.40853 0.41082 0.41750 0.45790 0.48848 Eigenvalues --- 0.53564 0.81810 Eigenvectors required to have negative eigenvalues: A25 A26 R10 R16 R13 1 0.44309 0.42268 -0.25156 0.24884 0.24448 D16 D10 D17 D8 D14 1 -0.21787 -0.19739 0.19027 0.17682 0.16604 RFO step: Lambda0=6.268418383D-04 Lambda=-4.07647431D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05460378 RMS(Int)= 0.00171690 Iteration 2 RMS(Cart)= 0.00213469 RMS(Int)= 0.00046764 Iteration 3 RMS(Cart)= 0.00000272 RMS(Int)= 0.00046764 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03060 0.00024 0.00000 -0.00009 -0.00009 2.03052 R2 2.63893 -0.00029 0.00000 -0.00580 -0.00566 2.63327 R3 2.56796 0.00747 0.00000 0.03089 0.03096 2.59893 R4 2.02994 -0.00033 0.00000 0.00026 0.00026 2.03021 R5 2.60996 -0.01199 0.00000 -0.01621 -0.01615 2.59382 R6 2.03108 -0.00019 0.00000 -0.00154 -0.00154 2.02954 R7 2.02519 -0.00183 0.00000 -0.00614 -0.00608 2.01912 R8 2.03172 -0.00052 0.00000 -0.00134 -0.00134 2.03039 R9 2.02492 0.00070 0.00000 -0.00279 -0.00294 2.02198 R10 2.59802 -0.00277 0.00000 0.00878 0.00864 2.60666 R11 2.03021 -0.00071 0.00000 -0.00108 -0.00108 2.02912 R12 2.02484 -0.00027 0.00000 -0.00111 -0.00111 2.02373 R13 4.56909 0.00063 0.00000 -0.05870 -0.05852 4.51058 R14 2.02261 -0.00015 0.00000 0.00035 0.00035 2.02296 R15 2.02936 0.00047 0.00000 -0.00019 -0.00019 2.02917 R16 4.43243 0.00484 0.00000 0.06114 0.06092 4.49335 A1 2.05632 0.00075 0.00000 0.00979 0.00989 2.06621 A2 2.06753 0.00059 0.00000 0.00722 0.00728 2.07481 A3 2.13949 -0.00136 0.00000 -0.01890 -0.01910 2.12038 A4 2.06728 -0.00071 0.00000 -0.00083 -0.00070 2.06657 A5 2.11200 0.00357 0.00000 0.00257 0.00238 2.11439 A6 2.08067 -0.00264 0.00000 -0.00285 -0.00275 2.07792 A7 2.07791 0.00340 0.00000 0.02084 0.01984 2.09775 A8 2.15186 -0.00532 0.00000 -0.04499 -0.04606 2.10580 A9 2.00342 0.00086 0.00000 0.00062 -0.00025 2.00316 A10 2.08249 0.00161 0.00000 0.01304 0.01226 2.09475 A11 2.13820 -0.00440 0.00000 -0.03146 -0.03322 2.10498 A12 2.00863 0.00122 0.00000 -0.00555 -0.00599 2.00265 A13 2.09704 -0.00028 0.00000 -0.00661 -0.00623 2.09081 A14 2.06836 0.00205 0.00000 0.01770 0.01724 2.08560 A15 1.67517 0.00018 0.00000 0.01979 0.01968 1.69484 A16 2.02076 -0.00123 0.00000 -0.00832 -0.00831 2.01245 A17 1.35968 -0.00113 0.00000 -0.03774 -0.03792 1.32175 A18 2.07995 -0.00080 0.00000 0.00238 0.00197 2.08191 A19 2.11994 -0.00178 0.00000 -0.01876 -0.01873 2.10121 A20 2.08345 0.00073 0.00000 0.00238 0.00289 2.08635 A21 1.78494 -0.00168 0.00000 -0.04745 -0.04771 1.73723 A22 2.00019 0.00091 0.00000 0.00874 0.00801 2.00820 A23 1.99937 0.00174 0.00000 0.04418 0.04360 2.04298 A24 1.25638 0.00134 0.00000 0.03549 0.03582 1.29219 A25 1.21959 0.00934 0.00000 -0.02164 -0.02284 1.19675 A26 1.15262 0.00920 0.00000 0.01605 0.01633 1.16895 D1 -0.02594 0.00029 0.00000 0.02030 0.02027 -0.00567 D2 2.88391 0.00103 0.00000 0.01449 0.01468 2.89859 D3 -2.95130 0.00030 0.00000 0.02942 0.02935 -2.92195 D4 -0.04144 0.00104 0.00000 0.02360 0.02375 -0.01769 D5 0.07484 0.00131 0.00000 0.01703 0.01703 0.09188 D6 2.86424 -0.00209 0.00000 -0.06241 -0.06224 2.80200 D7 2.99888 0.00132 0.00000 0.00813 0.00820 3.00708 D8 -0.49491 -0.00208 0.00000 -0.07130 -0.07107 -0.56598 D9 -2.93542 -0.00430 0.00000 -0.06037 -0.06077 -2.99619 D10 0.57005 0.00052 0.00000 0.01856 0.01837 0.58842 D11 -0.02731 -0.00330 0.00000 -0.06596 -0.06612 -0.09344 D12 -2.80503 0.00153 0.00000 0.01297 0.01301 -2.79201 D13 1.70567 0.00453 0.00000 0.05475 0.05392 1.75959 D14 -1.77451 0.00180 0.00000 -0.01738 -0.01695 -1.79145 D15 -1.72172 -0.00590 0.00000 -0.04864 -0.04879 -1.77051 D16 1.76960 -0.00140 0.00000 0.02333 0.02249 1.79209 D17 2.55768 0.00178 0.00000 0.07472 0.07457 2.63224 D18 -0.14337 0.00193 0.00000 0.09250 0.09239 -0.05097 D19 -1.47100 0.00121 0.00000 0.07642 0.07651 -1.39448 D20 -0.10587 0.00084 0.00000 0.07048 0.07044 -0.03543 D21 -2.80691 0.00099 0.00000 0.08825 0.08827 -2.71864 D22 2.14865 0.00028 0.00000 0.07218 0.07239 2.22103 D23 -2.33857 0.00057 0.00000 0.04239 0.04191 -2.29666 D24 1.24357 0.00072 0.00000 0.06016 0.05974 1.30331 D25 -0.08405 0.00001 0.00000 0.04409 0.04386 -0.04020 D26 2.11205 0.00070 0.00000 -0.03447 -0.03484 2.07722 D27 -2.08358 0.00038 0.00000 -0.04489 -0.04525 -2.12884 D28 -0.11239 -0.00161 0.00000 -0.07386 -0.07413 -0.18652 D29 -1.90357 0.00170 0.00000 -0.07960 -0.07905 -1.98262 D30 0.42408 -0.00079 0.00000 -0.11166 -0.11268 0.31139 D31 2.33407 0.00040 0.00000 -0.09690 -0.09577 2.23830 Item Value Threshold Converged? Maximum Force 0.011985 0.000450 NO RMS Force 0.002961 0.000300 NO Maximum Displacement 0.185925 0.001800 NO RMS Displacement 0.055090 0.001200 NO Predicted change in Energy=-1.985272D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656701 0.077957 1.203884 2 1 0 1.165643 0.315174 2.119998 3 6 0 -0.735394 0.017346 1.215973 4 1 0 -1.247100 0.204823 2.141832 5 6 0 1.364397 0.104101 0.024939 6 1 0 2.424660 0.274949 0.035118 7 6 0 -1.455496 0.002118 0.047547 8 1 0 -2.525970 0.090197 0.074658 9 6 0 -0.826724 1.893126 -0.886841 10 6 0 0.550453 1.922985 -0.958934 11 1 0 -1.402034 1.662623 -1.763687 12 1 0 1.113023 2.561693 -0.309668 13 1 0 -1.329389 2.489980 -0.153395 14 1 0 1.037918 1.668957 -1.881365 15 1 0 1.001791 -0.408511 -0.839569 16 1 0 -1.067823 -0.480756 -0.825044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074505 0.000000 3 C 1.393466 2.126007 0.000000 4 H 2.126100 2.415364 1.074339 0.000000 5 C 1.375292 2.115025 2.415618 3.363227 0.000000 6 H 2.128497 2.435871 3.383300 4.233790 1.073988 7 C 2.409199 3.356103 1.372588 2.114367 2.821827 8 H 3.377084 4.226351 2.124634 2.433486 3.890710 9 C 3.141101 3.937073 2.819347 3.492842 2.972031 10 C 2.844855 3.527512 3.164662 3.974673 2.222353 11 H 3.944113 4.846813 3.468388 4.171602 3.644354 12 H 2.944149 3.309516 3.495415 4.139428 2.492973 13 H 3.406554 4.015381 2.888237 3.239873 3.602875 14 H 3.492186 4.226103 3.932678 4.852948 2.487842 15 H 2.128717 3.051164 2.724778 3.784499 1.068470 16 H 2.720789 3.780893 2.127055 3.050329 2.642011 6 7 8 9 10 6 H 0.000000 7 C 3.889756 0.000000 8 H 4.954234 1.074434 0.000000 9 C 3.746999 2.200988 2.657532 0.000000 10 C 2.686413 2.954076 3.727171 1.379386 0.000000 11 H 4.450272 2.457784 2.667446 1.073766 2.127820 12 H 2.658659 3.643668 4.415685 2.131368 1.070505 13 H 4.362887 2.499148 2.691240 1.070911 2.122306 14 H 2.745763 3.565973 4.361170 2.125139 1.073792 15 H 1.804647 2.644588 3.678263 2.939938 2.377778 16 H 3.675378 1.069987 1.806002 2.386894 2.900812 11 12 13 14 15 11 H 0.000000 12 H 3.041054 0.000000 13 H 1.811860 2.448456 0.000000 14 H 2.442796 1.809102 3.043698 0.000000 15 H 3.304839 3.019153 3.782391 2.324332 0.000000 16 H 2.363645 3.778650 3.056926 3.189235 2.070925 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 1.301683 0.685063 0.301113 2 1 0 1.839432 1.182629 1.087125 3 6 0 1.295576 -0.708255 0.281715 4 1 0 1.833063 -1.232444 1.050180 5 6 0 0.441362 1.418183 -0.482349 6 1 0 0.376471 2.483472 -0.362365 7 6 0 0.413615 -1.403396 -0.507540 8 1 0 0.331486 -2.470320 -0.410912 9 6 0 -1.523544 -0.686904 0.252988 10 6 0 -1.541686 0.691675 0.209429 11 1 0 -2.039454 -1.251372 -0.500793 12 1 0 -1.469016 1.263021 1.111795 13 1 0 -1.403227 -1.183160 1.194318 14 1 0 -2.032847 1.189165 -0.605613 15 1 0 0.132853 1.055766 -1.438959 16 1 0 0.109208 -1.014946 -1.456916 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4480806 3.6066146 2.3491262 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3263250373 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.002120 -0.000621 0.009619 Ang= -1.13 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724153. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603014915 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0019 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 0.003533661 -0.000507468 -0.003910291 2 1 0.000019814 -0.000279472 -0.000027846 3 6 -0.000257499 0.001097649 -0.001866361 4 1 -0.000064785 0.000166527 -0.000098042 5 6 -0.003275461 0.002213726 0.004458722 6 1 -0.000011855 0.000146841 0.000362173 7 6 -0.000068114 0.001265135 0.001631582 8 1 0.000082816 -0.000468624 0.000180212 9 6 0.003270661 -0.000150301 0.000404607 10 6 -0.001999926 -0.001614981 -0.000119647 11 1 0.000082999 -0.000388320 0.000190814 12 1 -0.000408247 -0.000375781 0.000935977 13 1 -0.000641006 -0.000088440 -0.000202995 14 1 -0.000011072 0.000672311 -0.000280060 15 1 -0.000056825 -0.001525583 -0.000995466 16 1 -0.000195162 -0.000163221 -0.000663380 ------------------------------------------------------------------- Cartesian Forces: Max 0.004458722 RMS 0.001420087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005422897 RMS 0.000926422 Search for a saddle point. Step number 21 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.19865 0.00143 0.01891 0.02015 0.02117 Eigenvalues --- 0.02236 0.02596 0.02902 0.03372 0.03834 Eigenvalues --- 0.04355 0.04524 0.05151 0.06513 0.07008 Eigenvalues --- 0.07806 0.08792 0.10915 0.11291 0.12135 Eigenvalues --- 0.12555 0.13245 0.13612 0.14670 0.15046 Eigenvalues --- 0.18054 0.24413 0.35169 0.36881 0.37217 Eigenvalues --- 0.37741 0.37944 0.38019 0.39967 0.40338 Eigenvalues --- 0.40873 0.41078 0.41958 0.46168 0.49942 Eigenvalues --- 0.53792 0.82060 Eigenvectors required to have negative eigenvalues: A25 A26 R16 R10 R13 1 0.43150 0.43030 0.26586 -0.24678 0.24569 D16 D10 D17 D8 D14 1 -0.22397 -0.20773 0.17906 0.16467 0.15923 RFO step: Lambda0=7.744335418D-06 Lambda=-1.10865828D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10196087 RMS(Int)= 0.00642874 Iteration 2 RMS(Cart)= 0.00715890 RMS(Int)= 0.00130553 Iteration 3 RMS(Cart)= 0.00004962 RMS(Int)= 0.00130480 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00130480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03052 -0.00008 0.00000 -0.00031 -0.00031 2.03021 R2 2.63327 0.00016 0.00000 0.00433 0.00476 2.63803 R3 2.59893 -0.00542 0.00000 -0.03367 -0.03390 2.56503 R4 2.03021 -0.00002 0.00000 0.00076 0.00076 2.03096 R5 2.59382 -0.00141 0.00000 -0.01625 -0.01558 2.57824 R6 2.02954 0.00002 0.00000 0.00108 0.00108 2.03062 R7 2.01912 0.00155 0.00000 0.01354 0.01289 2.03201 R8 2.03039 -0.00012 0.00000 0.00033 0.00033 2.03072 R9 2.02198 0.00081 0.00000 0.00721 0.00759 2.02957 R10 2.60666 -0.00242 0.00000 -0.02485 -0.02533 2.58133 R11 2.02912 -0.00012 0.00000 0.00034 0.00034 2.02947 R12 2.02373 0.00011 0.00000 -0.00119 -0.00119 2.02254 R13 4.51058 -0.00112 0.00000 0.06060 0.06039 4.57096 R14 2.02296 0.00013 0.00000 0.00115 0.00115 2.02411 R15 2.02917 0.00008 0.00000 -0.00084 -0.00084 2.02834 R16 4.49335 -0.00080 0.00000 0.03143 0.03154 4.52489 A1 2.06621 0.00000 0.00000 -0.00348 -0.00328 2.06293 A2 2.07481 0.00007 0.00000 0.00225 0.00270 2.07751 A3 2.12038 -0.00016 0.00000 -0.00337 -0.00440 2.11598 A4 2.06657 -0.00024 0.00000 -0.00415 -0.00428 2.06229 A5 2.11439 0.00061 0.00000 0.01575 0.01578 2.13016 A6 2.07792 -0.00038 0.00000 -0.01130 -0.01135 2.06657 A7 2.09775 -0.00070 0.00000 -0.00745 -0.00638 2.09137 A8 2.10580 0.00095 0.00000 0.00134 -0.00036 2.10544 A9 2.00316 -0.00029 0.00000 0.00038 0.00077 2.00393 A10 2.09475 0.00013 0.00000 -0.00767 -0.00781 2.08694 A11 2.10498 -0.00001 0.00000 0.02011 0.02126 2.12624 A12 2.00265 -0.00009 0.00000 -0.00903 -0.00986 1.99279 A13 2.09081 0.00000 0.00000 -0.00441 -0.00367 2.08714 A14 2.08560 0.00035 0.00000 0.04008 0.04160 2.12719 A15 1.69484 0.00023 0.00000 0.09083 0.08700 1.78184 A16 2.01245 -0.00025 0.00000 -0.02084 -0.02352 1.98893 A17 1.32175 -0.00007 0.00000 -0.04614 -0.04419 1.27757 A18 2.08191 -0.00050 0.00000 -0.09791 -0.09824 1.98367 A19 2.10121 -0.00042 0.00000 -0.01602 -0.01559 2.08562 A20 2.08635 0.00003 0.00000 0.00847 0.00946 2.09581 A21 1.73723 0.00034 0.00000 -0.06156 -0.06494 1.67228 A22 2.00820 0.00032 0.00000 0.00390 0.00289 2.01109 A23 2.04298 -0.00027 0.00000 0.04956 0.05078 2.09376 A24 1.29219 0.00023 0.00000 0.03501 0.03616 1.32836 A25 1.19675 -0.00218 0.00000 -0.05566 -0.05402 1.14273 A26 1.16895 -0.00222 0.00000 -0.00219 -0.00202 1.16693 D1 -0.00567 -0.00005 0.00000 0.02062 0.02053 0.01486 D2 2.89859 -0.00015 0.00000 0.02046 0.01958 2.91818 D3 -2.92195 0.00040 0.00000 0.04375 0.04414 -2.87781 D4 -0.01769 0.00030 0.00000 0.04359 0.04319 0.02550 D5 0.09188 -0.00025 0.00000 0.01016 0.00983 0.10171 D6 2.80200 -0.00043 0.00000 -0.00509 -0.00565 2.79635 D7 3.00708 -0.00072 0.00000 -0.01381 -0.01473 2.99235 D8 -0.56598 -0.00089 0.00000 -0.02906 -0.03021 -0.59619 D9 -2.99619 0.00016 0.00000 0.03275 0.03393 -2.96226 D10 0.58842 0.00009 0.00000 0.02616 0.02696 0.61538 D11 -0.09344 0.00008 0.00000 0.03357 0.03392 -0.05951 D12 -2.79201 0.00001 0.00000 0.02699 0.02696 -2.76505 D13 1.75959 -0.00048 0.00000 0.01208 0.01057 1.77016 D14 -1.79145 -0.00075 0.00000 -0.00425 -0.00584 -1.79730 D15 -1.77051 0.00130 0.00000 0.00495 0.00686 -1.76365 D16 1.79209 0.00118 0.00000 -0.00115 0.00028 1.79237 D17 2.63224 0.00034 0.00000 0.11804 0.11883 2.75107 D18 -0.05097 0.00044 0.00000 0.12600 0.12600 0.07503 D19 -1.39448 -0.00001 0.00000 0.11880 0.12041 -1.27407 D20 -0.03543 0.00015 0.00000 0.08859 0.08911 0.05368 D21 -2.71864 0.00025 0.00000 0.09656 0.09628 -2.62236 D22 2.22103 -0.00020 0.00000 0.08935 0.09069 2.31172 D23 -2.29666 0.00039 0.00000 0.11562 0.11528 -2.18138 D24 1.30331 0.00049 0.00000 0.12358 0.12245 1.42576 D25 -0.04020 0.00004 0.00000 0.11638 0.11686 0.07666 D26 2.07722 -0.00018 0.00000 -0.15942 -0.16183 1.91539 D27 -2.12884 -0.00023 0.00000 -0.18418 -0.18709 -2.31593 D28 -0.18652 -0.00052 0.00000 -0.22597 -0.22145 -0.40797 D29 -1.98262 -0.00025 0.00000 -0.13629 -0.13399 -2.11661 D30 0.31139 -0.00070 0.00000 -0.17490 -0.17566 0.13573 D31 2.23830 -0.00021 0.00000 -0.16085 -0.15898 2.07932 Item Value Threshold Converged? Maximum Force 0.005423 0.000450 NO RMS Force 0.000926 0.000300 NO Maximum Displacement 0.327182 0.001800 NO RMS Displacement 0.102518 0.001200 NO Predicted change in Energy=-7.145492D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.682044 0.069104 1.163635 2 1 0 1.219776 0.302203 2.064035 3 6 0 -0.712584 0.038999 1.217284 4 1 0 -1.189119 0.264034 2.153947 5 6 0 1.340342 0.098240 -0.023044 6 1 0 2.402571 0.259528 -0.041151 7 6 0 -1.479980 0.007810 0.089646 8 1 0 -2.542062 0.152103 0.166759 9 6 0 -0.800532 1.862149 -0.941046 10 6 0 0.561674 1.944456 -0.881680 11 1 0 -1.274226 1.563392 -1.857408 12 1 0 1.020750 2.561943 -0.136530 13 1 0 -1.430254 2.436080 -0.293312 14 1 0 1.149621 1.778867 -1.764278 15 1 0 0.947663 -0.418694 -0.880268 16 1 0 -1.171030 -0.523452 -0.791145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074342 0.000000 3 C 1.395984 2.126095 0.000000 4 H 2.126022 2.410875 1.074739 0.000000 5 C 1.357354 2.100484 2.399255 3.341399 0.000000 6 H 2.109024 2.415084 3.366969 4.209360 1.074557 7 C 2.414863 3.357613 1.364346 2.100379 2.824021 8 H 3.375724 4.215877 2.112673 2.406636 3.887414 9 C 3.137312 3.942789 2.826658 3.504847 2.921890 10 C 2.777544 3.436180 3.108078 3.886403 2.179930 11 H 3.896998 4.815429 3.477491 4.217410 3.513904 12 H 2.831854 3.160463 3.347015 3.925582 2.486936 13 H 3.490999 4.139224 2.922832 3.281008 3.635208 14 H 3.422658 4.103832 3.922328 4.808005 2.427504 15 H 2.118028 3.043462 2.713969 3.773383 1.075291 16 H 2.757928 3.814408 2.135488 3.048610 2.698790 6 7 8 9 10 6 H 0.000000 7 C 3.892901 0.000000 8 H 4.950169 1.074609 0.000000 9 C 3.692976 2.227677 2.680377 0.000000 10 C 2.633320 2.976983 3.734292 1.365981 0.000000 11 H 4.303218 2.500637 2.774239 1.073947 2.113714 12 H 2.686939 3.581676 4.311954 2.110456 1.071115 13 H 4.414919 2.458785 2.581538 1.070283 2.134396 14 H 2.616762 3.672666 4.472560 2.118429 1.073350 15 H 1.811314 2.648791 3.687853 2.874391 2.394466 16 H 3.734457 1.074003 1.803798 2.418849 3.016792 11 12 13 14 15 11 H 0.000000 12 H 3.037341 0.000000 13 H 1.797867 2.459236 0.000000 14 H 2.435187 1.810905 3.041615 0.000000 15 H 3.133729 3.072895 3.761481 2.377295 0.000000 16 H 2.345737 3.840844 3.012286 3.410730 2.123152 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 1.249818 0.758737 0.272537 2 1 0 1.754520 1.308172 1.045588 3 6 0 1.310098 -0.635509 0.307433 4 1 0 1.847250 -1.099943 1.114175 5 6 0 0.356531 1.405071 -0.519107 6 1 0 0.233696 2.468729 -0.428465 7 6 0 0.501528 -1.414752 -0.467444 8 1 0 0.460910 -2.474374 -0.293269 9 6 0 -1.512640 -0.726062 0.189350 10 6 0 -1.525077 0.637488 0.269855 11 1 0 -1.984658 -1.212335 -0.643776 12 1 0 -1.394846 1.110808 1.221851 13 1 0 -1.424294 -1.342889 1.059536 14 1 0 -2.062715 1.214515 -0.458200 15 1 0 0.075721 0.998069 -1.473961 16 1 0 0.212866 -1.120598 -1.459225 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4495957 3.6694655 2.3772870 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2794136054 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.67D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999770 0.004476 0.001341 -0.020938 Ang= 2.46 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724238. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602255637 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0015 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 -0.007254177 -0.000408933 0.011059959 2 1 -0.000211056 0.000139633 0.000290284 3 6 0.001423127 -0.001109197 0.004555555 4 1 0.000576345 0.000243772 0.000336201 5 6 0.006952776 -0.003472567 -0.010998794 6 1 0.000092564 -0.000714467 -0.000627019 7 6 -0.003115852 -0.001448279 -0.004320859 8 1 -0.000125014 -0.000851913 0.000054318 9 6 -0.011390916 -0.001643034 -0.004066281 10 6 0.005997704 0.002766515 0.000481656 11 1 0.000352613 0.000079463 -0.000877920 12 1 0.001097571 0.000100697 -0.000518304 13 1 0.002655763 0.001064654 0.001897628 14 1 -0.000106411 -0.000262238 -0.000244266 15 1 0.001419062 0.002847462 0.001525354 16 1 0.001635901 0.002668433 0.001452487 ------------------------------------------------------------------- Cartesian Forces: Max 0.011390916 RMS 0.003665130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013882595 RMS 0.002390501 Search for a saddle point. Step number 22 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 15 16 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.19653 0.00338 0.01935 0.02010 0.02121 Eigenvalues --- 0.02228 0.02741 0.02891 0.03367 0.03858 Eigenvalues --- 0.04343 0.04509 0.05141 0.06475 0.07042 Eigenvalues --- 0.07868 0.08765 0.10869 0.11305 0.12108 Eigenvalues --- 0.12573 0.13207 0.13609 0.14639 0.14959 Eigenvalues --- 0.17983 0.24388 0.35501 0.36879 0.37218 Eigenvalues --- 0.37741 0.37905 0.37995 0.39980 0.40334 Eigenvalues --- 0.40882 0.41074 0.41988 0.46382 0.50304 Eigenvalues --- 0.53821 0.82082 Eigenvectors required to have negative eigenvalues: A25 A26 R16 R13 R10 1 0.43242 0.41954 0.26918 0.25425 -0.24778 D16 D10 D17 R5 D8 1 -0.22147 -0.20467 0.17974 -0.16224 0.16224 RFO step: Lambda0=2.236018678D-05 Lambda=-1.79344503D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04434638 RMS(Int)= 0.00118332 Iteration 2 RMS(Cart)= 0.00133350 RMS(Int)= 0.00032873 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00032873 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03021 0.00017 0.00000 0.00016 0.00016 2.03037 R2 2.63803 0.00035 0.00000 -0.00366 -0.00361 2.63442 R3 2.56503 0.01388 0.00000 0.02817 0.02801 2.59304 R4 2.03096 0.00009 0.00000 -0.00039 -0.00039 2.03057 R5 2.57824 0.00518 0.00000 0.01315 0.01336 2.59160 R6 2.03062 -0.00001 0.00000 -0.00064 -0.00064 2.02998 R7 2.03201 -0.00248 0.00000 -0.00741 -0.00760 2.02441 R8 2.03072 0.00001 0.00000 -0.00057 -0.00057 2.03015 R9 2.02957 -0.00095 0.00000 -0.00658 -0.00643 2.02314 R10 2.58133 0.00774 0.00000 0.02157 0.02151 2.60284 R11 2.02947 0.00057 0.00000 -0.00002 -0.00002 2.02945 R12 2.02254 0.00016 0.00000 0.00080 0.00080 2.02334 R13 4.57096 0.00050 0.00000 -0.04680 -0.04679 4.52417 R14 2.02411 0.00017 0.00000 -0.00059 -0.00059 2.02352 R15 2.02834 0.00018 0.00000 0.00048 0.00048 2.02882 R16 4.52489 0.00169 0.00000 -0.01287 -0.01289 4.51200 A1 2.06293 -0.00047 0.00000 0.00174 0.00176 2.06469 A2 2.07751 0.00000 0.00000 -0.00088 -0.00079 2.07673 A3 2.11598 0.00067 0.00000 0.00205 0.00184 2.11782 A4 2.06229 -0.00048 0.00000 0.00240 0.00231 2.06460 A5 2.13016 0.00004 0.00000 -0.01031 -0.01011 2.12005 A6 2.06657 0.00058 0.00000 0.00887 0.00874 2.07531 A7 2.09137 0.00131 0.00000 0.00415 0.00442 2.09579 A8 2.10544 -0.00177 0.00000 0.00226 0.00176 2.10720 A9 2.00393 0.00032 0.00000 -0.00506 -0.00489 1.99904 A10 2.08694 -0.00010 0.00000 0.00626 0.00602 2.09296 A11 2.12624 -0.00087 0.00000 -0.01739 -0.01689 2.10935 A12 1.99279 0.00054 0.00000 0.00621 0.00594 1.99873 A13 2.08714 0.00045 0.00000 -0.00172 -0.00160 2.08554 A14 2.12719 -0.00256 0.00000 -0.03309 -0.03270 2.09449 A15 1.78184 -0.00047 0.00000 -0.04634 -0.04682 1.73502 A16 1.98893 0.00188 0.00000 0.02611 0.02525 2.01417 A17 1.27757 0.00060 0.00000 0.02596 0.02617 1.30374 A18 1.98367 0.00145 0.00000 0.05763 0.05693 2.04060 A19 2.08562 0.00022 0.00000 0.00786 0.00797 2.09359 A20 2.09581 0.00020 0.00000 -0.00389 -0.00373 2.09208 A21 1.67228 0.00048 0.00000 0.03172 0.03131 1.70360 A22 2.01109 -0.00036 0.00000 -0.00196 -0.00218 2.00892 A23 2.09376 -0.00036 0.00000 -0.03031 -0.03008 2.06368 A24 1.32836 -0.00032 0.00000 -0.01202 -0.01198 1.31638 A25 1.14273 0.00601 0.00000 0.03118 0.03150 1.17423 A26 1.16693 0.00622 0.00000 0.01165 0.01155 1.17848 D1 0.01486 -0.00006 0.00000 -0.00774 -0.00781 0.00705 D2 2.91818 0.00073 0.00000 -0.00182 -0.00201 2.91617 D3 -2.87781 -0.00097 0.00000 -0.02089 -0.02096 -2.89877 D4 0.02550 -0.00019 0.00000 -0.01497 -0.01516 0.01034 D5 0.10171 0.00055 0.00000 -0.00021 -0.00028 0.10143 D6 2.79635 0.00027 0.00000 0.00201 0.00183 2.79818 D7 2.99235 0.00142 0.00000 0.01341 0.01331 3.00567 D8 -0.59619 0.00113 0.00000 0.01564 0.01542 -0.58076 D9 -2.96226 -0.00188 0.00000 -0.03710 -0.03698 -2.99925 D10 0.61538 -0.00085 0.00000 -0.02555 -0.02556 0.58982 D11 -0.05951 -0.00122 0.00000 -0.03201 -0.03201 -0.09152 D12 -2.76505 -0.00020 0.00000 -0.02047 -0.02058 -2.78564 D13 1.77016 0.00074 0.00000 -0.00865 -0.00882 1.76135 D14 -1.79730 0.00075 0.00000 -0.00440 -0.00466 -1.80196 D15 -1.76365 -0.00269 0.00000 -0.00923 -0.00908 -1.77273 D16 1.79237 -0.00159 0.00000 0.00133 0.00136 1.79373 D17 2.75107 -0.00023 0.00000 -0.03961 -0.03954 2.71154 D18 0.07503 -0.00028 0.00000 -0.04397 -0.04399 0.03104 D19 -1.27407 -0.00018 0.00000 -0.04829 -0.04787 -1.32194 D20 0.05368 -0.00011 0.00000 -0.02331 -0.02307 0.03062 D21 -2.62236 -0.00015 0.00000 -0.02767 -0.02752 -2.64988 D22 2.31172 -0.00005 0.00000 -0.03198 -0.03140 2.28032 D23 -2.18138 0.00025 0.00000 -0.03456 -0.03471 -2.21609 D24 1.42576 0.00021 0.00000 -0.03892 -0.03916 1.38660 D25 0.07666 0.00031 0.00000 -0.04323 -0.04304 0.03361 D26 1.91539 -0.00071 0.00000 0.07073 0.07034 1.98572 D27 -2.31593 -0.00008 0.00000 0.08171 0.08084 -2.23508 D28 -0.40797 0.00196 0.00000 0.11026 0.11184 -0.29613 D29 -2.11661 0.00111 0.00000 0.05039 0.05086 -2.06575 D30 0.13573 0.00157 0.00000 0.06863 0.06843 0.20417 D31 2.07932 0.00101 0.00000 0.06131 0.06166 2.14098 Item Value Threshold Converged? Maximum Force 0.013883 0.000450 NO RMS Force 0.002391 0.000300 NO Maximum Displacement 0.130400 0.001800 NO RMS Displacement 0.044579 0.001200 NO Predicted change in Energy=-9.453868D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.671480 0.068734 1.188168 2 1 0 1.199292 0.296187 2.095955 3 6 0 -0.721603 0.031567 1.225267 4 1 0 -1.211926 0.238384 2.158770 5 6 0 1.353274 0.096712 -0.002312 6 1 0 2.416336 0.250916 -0.010443 7 6 0 -1.468100 0.009319 0.075037 8 1 0 -2.536113 0.113017 0.127316 9 6 0 -0.823290 1.878731 -0.928686 10 6 0 0.552739 1.938503 -0.918542 11 1 0 -1.334008 1.606256 -1.833267 12 1 0 1.055691 2.559209 -0.205535 13 1 0 -1.390167 2.474033 -0.242625 14 1 0 1.103116 1.741115 -1.818960 15 1 0 0.970881 -0.411617 -0.864284 16 1 0 -1.112947 -0.494305 -0.800415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074428 0.000000 3 C 1.394072 2.125549 0.000000 4 H 2.125574 2.412728 1.074532 0.000000 5 C 1.372177 2.113344 2.411702 3.357171 0.000000 6 H 2.124708 2.433138 3.379609 4.227284 1.074219 7 C 2.412550 3.358777 1.371416 2.111881 2.823787 8 H 3.378760 4.226386 2.122399 2.428167 3.891581 9 C 3.160933 3.967837 2.839342 3.517692 2.961619 10 C 2.819284 3.493197 3.139470 3.933738 2.207381 11 H 3.938912 4.855169 3.494183 4.221651 3.585053 12 H 2.879668 3.230904 3.405134 4.014754 2.488724 13 H 3.476064 4.113060 2.926999 3.285817 3.638114 14 H 3.467850 4.174161 3.939476 4.841482 2.463098 15 H 2.129069 3.052240 2.725277 3.784970 1.071269 16 H 2.730504 3.789496 2.129102 3.050148 2.658668 6 7 8 9 10 6 H 0.000000 7 C 3.892881 0.000000 8 H 4.956284 1.074308 0.000000 9 C 3.740070 2.217643 2.677059 0.000000 10 C 2.673124 2.965256 3.737275 1.377363 0.000000 11 H 4.384600 2.491950 2.742025 1.073938 2.122952 12 H 2.686565 3.598636 4.358405 2.125221 1.070801 13 H 4.414252 2.486322 2.650366 1.070707 2.125686 14 H 2.686256 3.632836 4.436517 2.126632 1.073606 15 H 1.804809 2.647289 3.682054 2.910136 2.387646 16 H 3.692594 1.070601 1.804142 2.394088 2.950766 11 12 13 14 15 11 H 0.000000 12 H 3.044387 0.000000 13 H 1.812824 2.447622 0.000000 14 H 2.440895 1.809604 3.039484 0.000000 15 H 3.212982 3.044166 3.779945 2.358632 0.000000 16 H 2.351172 3.792205 3.032987 3.308394 2.086446 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 1.301181 0.691774 0.285277 2 1 0 1.842357 1.204027 1.059306 3 6 0 1.290901 -0.702206 0.297641 4 1 0 1.819142 -1.208457 1.084590 5 6 0 0.433819 1.404959 -0.503342 6 1 0 0.371911 2.472984 -0.406196 7 6 0 0.422789 -1.418752 -0.485764 8 1 0 0.343586 -2.483027 -0.362545 9 6 0 -1.547053 -0.677081 0.212510 10 6 0 -1.517858 0.699494 0.248858 11 1 0 -2.054807 -1.174061 -0.592810 12 1 0 -1.386196 1.207007 1.182512 13 1 0 -1.466339 -1.238520 1.120631 14 1 0 -2.025304 1.265233 -0.509474 15 1 0 0.121969 1.026052 -1.455601 16 1 0 0.131004 -1.060370 -1.451482 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4446620 3.6119034 2.3505495 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3827394914 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999737 -0.003285 -0.001103 0.022670 Ang= -2.63 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724183. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603127919 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0019 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 0.000787309 0.000405296 -0.001775071 2 1 0.000142933 -0.000030330 -0.000095174 3 6 -0.000967990 0.000166687 -0.001288853 4 1 0.000015994 -0.000083517 -0.000039358 5 6 -0.001078959 -0.000450078 0.001119367 6 1 0.000034756 0.000314796 0.000290036 7 6 -0.000042308 0.000178606 0.001028766 8 1 -0.000001979 0.000051929 0.000114883 9 6 0.002079866 -0.000809629 0.000433406 10 6 -0.000768374 -0.000277740 0.000036115 11 1 -0.000362930 0.000295130 0.000251922 12 1 -0.000129091 0.000406791 -0.000235113 13 1 -0.000164566 -0.000425003 0.000205367 14 1 -0.000110571 -0.000305319 -0.000093580 15 1 0.000115043 0.000219291 0.000290791 16 1 0.000450867 0.000343089 -0.000243504 ------------------------------------------------------------------- Cartesian Forces: Max 0.002079866 RMS 0.000608279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001874455 RMS 0.000425516 Search for a saddle point. Step number 23 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 15 16 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.19557 -0.00144 0.01864 0.01950 0.02154 Eigenvalues --- 0.02284 0.02699 0.02868 0.03366 0.03944 Eigenvalues --- 0.04339 0.04545 0.05168 0.06461 0.07223 Eigenvalues --- 0.08082 0.08830 0.10933 0.11413 0.12141 Eigenvalues --- 0.12529 0.13233 0.13734 0.14640 0.15043 Eigenvalues --- 0.18061 0.24390 0.36209 0.36884 0.37220 Eigenvalues --- 0.37746 0.37951 0.38176 0.40005 0.40340 Eigenvalues --- 0.40898 0.41087 0.42220 0.47226 0.50668 Eigenvalues --- 0.54003 0.82263 Eigenvectors required to have negative eigenvalues: A25 A26 R13 R16 R10 1 0.42864 0.42635 0.26249 0.26037 -0.24505 D16 D10 D17 D8 R5 1 -0.22437 -0.20240 0.17728 0.16578 -0.16499 RFO step: Lambda0=5.371661874D-07 Lambda=-2.01134238D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12438501 RMS(Int)= 0.00917060 Iteration 2 RMS(Cart)= 0.01131552 RMS(Int)= 0.00190880 Iteration 3 RMS(Cart)= 0.00009523 RMS(Int)= 0.00190726 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00190726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03037 -0.00002 0.00000 0.00034 0.00034 2.03072 R2 2.63442 0.00019 0.00000 0.00382 0.00490 2.63932 R3 2.59304 -0.00187 0.00000 -0.02816 -0.02735 2.56568 R4 2.03057 -0.00006 0.00000 -0.00075 -0.00075 2.02982 R5 2.59160 -0.00165 0.00000 -0.01855 -0.01822 2.57338 R6 2.02998 0.00008 0.00000 0.00057 0.00057 2.03055 R7 2.02441 -0.00029 0.00000 -0.00092 -0.00104 2.02337 R8 2.03015 0.00001 0.00000 0.00012 0.00012 2.03027 R9 2.02314 0.00019 0.00000 0.00576 0.00514 2.02828 R10 2.60284 -0.00118 0.00000 -0.01915 -0.02026 2.58258 R11 2.02945 -0.00011 0.00000 -0.00181 -0.00181 2.02764 R12 2.02334 -0.00002 0.00000 0.00099 0.00099 2.02434 R13 4.52417 -0.00072 0.00000 -0.05140 -0.05152 4.47265 R14 2.02352 0.00002 0.00000 -0.00003 -0.00003 2.02349 R15 2.02882 0.00008 0.00000 0.00139 0.00139 2.03022 R16 4.51200 -0.00040 0.00000 -0.00575 -0.00594 4.50606 A1 2.06469 -0.00002 0.00000 0.00076 0.00054 2.06524 A2 2.07673 -0.00031 0.00000 -0.00732 -0.00727 2.06946 A3 2.11782 0.00033 0.00000 0.01077 0.01048 2.12831 A4 2.06460 0.00000 0.00000 -0.00217 -0.00210 2.06250 A5 2.12005 -0.00003 0.00000 -0.00372 -0.00470 2.11535 A6 2.07531 0.00000 0.00000 0.00229 0.00276 2.07807 A7 2.09579 -0.00028 0.00000 -0.01226 -0.01165 2.08413 A8 2.10720 0.00007 0.00000 0.00585 0.00597 2.11317 A9 1.99904 0.00029 0.00000 0.01259 0.01190 2.01094 A10 2.09296 0.00000 0.00000 0.00351 0.00475 2.09771 A11 2.10935 0.00008 0.00000 0.00461 0.00321 2.11256 A12 1.99873 0.00002 0.00000 0.00119 0.00108 1.99981 A13 2.08554 0.00014 0.00000 0.02218 0.02354 2.10908 A14 2.09449 0.00015 0.00000 0.00342 0.00401 2.09850 A15 1.73502 0.00052 0.00000 -0.05848 -0.06513 1.66990 A16 2.01417 -0.00026 0.00000 -0.02658 -0.02758 1.98659 A17 1.30374 -0.00032 0.00000 0.03849 0.04209 1.34583 A18 2.04060 -0.00035 0.00000 0.03323 0.03625 2.07685 A19 2.09359 -0.00013 0.00000 0.00120 0.00244 2.09603 A20 2.09208 -0.00002 0.00000 -0.01281 -0.01195 2.08012 A21 1.70360 -0.00023 0.00000 0.07006 0.06291 1.76651 A22 2.00892 0.00012 0.00000 0.01271 0.01150 2.02042 A23 2.06368 0.00020 0.00000 -0.04857 -0.04550 2.01817 A24 1.31638 0.00016 0.00000 -0.03568 -0.03236 1.28402 A25 1.17423 -0.00081 0.00000 0.01415 0.01575 1.18998 A26 1.17848 -0.00074 0.00000 -0.02048 -0.01862 1.15986 D1 0.00705 -0.00003 0.00000 -0.02504 -0.02498 -0.01792 D2 2.91617 -0.00017 0.00000 -0.04244 -0.04363 2.87254 D3 -2.89877 0.00002 0.00000 -0.04443 -0.04304 -2.94181 D4 0.01034 -0.00012 0.00000 -0.06182 -0.06169 -0.05135 D5 0.10143 -0.00027 0.00000 -0.02800 -0.02866 0.07277 D6 2.79818 -0.00002 0.00000 -0.00889 -0.00937 2.78881 D7 3.00567 -0.00029 0.00000 -0.00740 -0.00952 2.99615 D8 -0.58076 -0.00003 0.00000 0.01171 0.00977 -0.57099 D9 -2.99925 0.00032 0.00000 0.00788 0.00997 -2.98927 D10 0.58982 0.00007 0.00000 -0.01641 -0.01437 0.57545 D11 -0.09152 0.00018 0.00000 -0.01020 -0.00948 -0.10100 D12 -2.78564 -0.00006 0.00000 -0.03449 -0.03383 -2.81946 D13 1.76135 -0.00028 0.00000 0.00545 0.00189 1.76324 D14 -1.80196 -0.00018 0.00000 0.01767 0.01481 -1.78715 D15 -1.77273 0.00072 0.00000 0.03676 0.04027 -1.73246 D16 1.79373 0.00049 0.00000 0.01319 0.01635 1.81008 D17 2.71154 -0.00020 0.00000 -0.17505 -0.17313 2.53841 D18 0.03104 -0.00016 0.00000 -0.18102 -0.18095 -0.14991 D19 -1.32194 -0.00021 0.00000 -0.17888 -0.17739 -1.49933 D20 0.03062 -0.00020 0.00000 -0.16580 -0.16592 -0.13530 D21 -2.64988 -0.00016 0.00000 -0.17177 -0.17374 -2.82362 D22 2.28032 -0.00021 0.00000 -0.16963 -0.17018 2.11014 D23 -2.21609 -0.00029 0.00000 -0.16151 -0.16101 -2.37710 D24 1.38660 -0.00025 0.00000 -0.16748 -0.16883 1.21777 D25 0.03361 -0.00030 0.00000 -0.16534 -0.16527 -0.13165 D26 1.98572 0.00051 0.00000 0.19313 0.18975 2.17547 D27 -2.23508 0.00053 0.00000 0.23070 0.22842 -2.00666 D28 -0.29613 0.00012 0.00000 0.21442 0.21455 -0.08159 D29 -2.06575 0.00028 0.00000 0.18847 0.19140 -1.87435 D30 0.20417 0.00005 0.00000 0.21665 0.21589 0.42006 D31 2.14098 0.00025 0.00000 0.21766 0.21932 2.36029 Item Value Threshold Converged? Maximum Force 0.001874 0.000450 NO RMS Force 0.000426 0.000300 NO Maximum Displacement 0.408668 0.001800 NO RMS Displacement 0.128493 0.001200 NO Predicted change in Energy=-1.178879D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.640206 0.104215 1.196247 2 1 0 1.126825 0.368755 2.117119 3 6 0 -0.753610 0.015766 1.184774 4 1 0 -1.281000 0.199683 2.102272 5 6 0 1.368797 0.114216 0.050643 6 1 0 2.422729 0.318289 0.097334 7 6 0 -1.449544 -0.005104 0.014446 8 1 0 -2.521417 0.067770 0.021891 9 6 0 -0.804386 1.891861 -0.827928 10 6 0 0.551889 1.895152 -0.995930 11 1 0 -1.461425 1.730064 -1.660640 12 1 0 1.164271 2.546857 -0.406990 13 1 0 -1.249985 2.445469 -0.026367 14 1 0 0.963199 1.596912 -1.942550 15 1 0 1.047378 -0.430159 -0.813524 16 1 0 -1.039272 -0.462983 -0.865351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074608 0.000000 3 C 1.396667 2.128357 0.000000 4 H 2.126271 2.413799 1.074136 0.000000 5 C 1.357701 2.096107 2.408434 3.352299 0.000000 6 H 2.104952 2.400301 3.370930 4.213247 1.074522 7 C 2.403261 3.346443 1.361773 2.104605 2.821098 8 H 3.372878 4.217848 2.116635 2.425700 3.890598 9 C 3.062648 3.837021 2.751959 3.417119 2.941876 10 C 2.832119 3.514472 3.160994 3.979064 2.221348 11 H 3.901543 4.777411 3.396497 4.066217 3.680979 12 H 2.968419 3.334165 3.552238 4.217223 2.483747 13 H 3.247935 3.815298 2.759838 3.094450 3.506949 14 H 3.490633 4.244532 3.902257 4.832108 2.517084 15 H 2.119086 3.038625 2.726830 3.784166 1.070719 16 H 2.718924 3.778742 2.124574 3.050303 2.640266 6 7 8 9 10 6 H 0.000000 7 C 3.886637 0.000000 8 H 4.951063 1.074373 0.000000 9 C 3.707628 2.173545 2.645316 0.000000 10 C 2.679881 2.938973 3.717592 1.366644 0.000000 11 H 4.491127 2.411816 2.591855 1.072980 2.126623 12 H 2.608557 3.677246 4.462522 2.117030 1.070785 13 H 4.246059 2.459023 2.696725 1.071233 2.118879 14 H 2.815356 3.495371 4.282506 2.110387 1.074344 15 H 1.811471 2.664737 3.698939 2.970019 2.384503 16 H 3.677308 1.073322 1.807111 2.366825 2.847744 11 12 13 14 15 11 H 0.000000 12 H 3.022096 0.000000 13 H 1.796485 2.446177 0.000000 14 H 2.444587 1.816802 3.047949 0.000000 15 H 3.417346 3.006918 3.763872 2.321810 0.000000 16 H 2.370686 3.758302 3.034368 3.068129 2.087552 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 1.244094 0.735685 0.312378 2 1 0 1.741947 1.242070 1.118913 3 6 0 1.310280 -0.658568 0.263846 4 1 0 1.870916 -1.166504 1.026379 5 6 0 0.382062 1.441347 -0.463700 6 1 0 0.267821 2.497155 -0.299946 7 6 0 0.466227 -1.377795 -0.526543 8 1 0 0.434357 -2.448870 -0.448698 9 6 0 -1.440292 -0.738661 0.298678 10 6 0 -1.581524 0.613993 0.164152 11 1 0 -1.940215 -1.413083 -0.369543 12 1 0 -1.591074 1.241725 1.031586 13 1 0 -1.215058 -1.165009 1.255254 14 1 0 -2.085513 1.004637 -0.700490 15 1 0 0.112649 1.099647 -1.442014 16 1 0 0.119094 -0.987775 -1.464307 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4603569 3.6902603 2.3904845 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6674644087 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999671 -0.000372 -0.000746 -0.025629 Ang= -2.94 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724238. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.601571264 A.U. after 13 cycles NFock= 13 Conv=0.99D-08 -V/T= 2.0014 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 -0.005138931 -0.003104440 0.010638907 2 1 -0.000855448 -0.000139105 0.000615372 3 6 0.006178353 0.000640296 0.007462921 4 1 -0.000246996 0.000081251 0.000183035 5 6 0.006314523 0.001060174 -0.007610310 6 1 -0.000080441 -0.000722644 -0.001597236 7 6 -0.002749079 -0.002410983 -0.007881655 8 1 -0.000061866 -0.000196451 0.000131934 9 6 -0.012476026 0.004419300 -0.000550697 10 6 0.005064533 -0.000214884 -0.001286449 11 1 0.001021276 -0.002158351 -0.001522468 12 1 0.001204982 -0.002337721 0.001175089 13 1 0.001551015 0.002931624 -0.001060651 14 1 0.000952006 0.002180658 -0.000078031 15 1 0.000471792 0.000091738 -0.000316695 16 1 -0.001149693 -0.000120463 0.001696932 ------------------------------------------------------------------- Cartesian Forces: Max 0.012476026 RMS 0.003718696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011706724 RMS 0.002603551 Search for a saddle point. Step number 24 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 17 18 20 21 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.19325 0.00439 0.01447 0.02088 0.02207 Eigenvalues --- 0.02300 0.02846 0.02879 0.03333 0.04096 Eigenvalues --- 0.04362 0.04797 0.05298 0.06405 0.07183 Eigenvalues --- 0.08492 0.08980 0.11133 0.11256 0.12168 Eigenvalues --- 0.12658 0.13283 0.14012 0.14711 0.15124 Eigenvalues --- 0.18104 0.24533 0.36433 0.36894 0.37219 Eigenvalues --- 0.37750 0.37966 0.38463 0.40037 0.40360 Eigenvalues --- 0.40916 0.41102 0.42218 0.48297 0.51582 Eigenvalues --- 0.54376 0.82158 Eigenvectors required to have negative eigenvalues: A26 A25 R16 R10 R13 1 0.42659 0.40753 0.28845 -0.24800 0.23821 D16 D10 D17 D12 D14 1 -0.21364 -0.21003 0.19440 -0.16739 0.16337 RFO step: Lambda0=1.641475413D-05 Lambda=-2.69995141D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06485948 RMS(Int)= 0.00210180 Iteration 2 RMS(Cart)= 0.00257064 RMS(Int)= 0.00044440 Iteration 3 RMS(Cart)= 0.00000359 RMS(Int)= 0.00044439 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03072 0.00011 0.00000 -0.00019 -0.00019 2.03052 R2 2.63932 -0.00039 0.00000 -0.00559 -0.00534 2.63398 R3 2.56568 0.01171 0.00000 0.02450 0.02469 2.59037 R4 2.02982 0.00029 0.00000 0.00055 0.00055 2.03038 R5 2.57338 0.01030 0.00000 0.01927 0.01934 2.59272 R6 2.03055 -0.00029 0.00000 -0.00060 -0.00060 2.02995 R7 2.02337 0.00025 0.00000 0.00026 0.00026 2.02362 R8 2.03027 0.00005 0.00000 -0.00020 -0.00020 2.03007 R9 2.02828 -0.00175 0.00000 -0.00456 -0.00472 2.02357 R10 2.58258 0.00811 0.00000 0.01971 0.01946 2.60204 R11 2.02764 0.00088 0.00000 0.00160 0.00160 2.02924 R12 2.02434 0.00008 0.00000 -0.00048 -0.00048 2.02386 R13 4.47265 0.00322 0.00000 0.02736 0.02737 4.50002 R14 2.02349 -0.00009 0.00000 -0.00025 -0.00025 2.02324 R15 2.03022 -0.00017 0.00000 -0.00088 -0.00088 2.02934 R16 4.50606 0.00161 0.00000 0.01648 0.01640 4.52245 A1 2.06524 -0.00040 0.00000 -0.00074 -0.00083 2.06441 A2 2.06946 0.00160 0.00000 0.00744 0.00742 2.07688 A3 2.12831 -0.00123 0.00000 -0.00902 -0.00905 2.11926 A4 2.06250 -0.00045 0.00000 0.00470 0.00465 2.06715 A5 2.11535 0.00151 0.00000 0.00247 0.00230 2.11765 A6 2.07807 -0.00081 0.00000 -0.00338 -0.00336 2.07471 A7 2.08413 0.00190 0.00000 0.00913 0.00918 2.09331 A8 2.11317 -0.00131 0.00000 -0.00482 -0.00474 2.10843 A9 2.01094 -0.00098 0.00000 -0.01143 -0.01169 1.99924 A10 2.09771 -0.00020 0.00000 -0.00391 -0.00369 2.09401 A11 2.11256 -0.00131 0.00000 -0.00652 -0.00683 2.10574 A12 1.99981 0.00102 0.00000 0.00324 0.00313 2.00294 A13 2.10908 -0.00001 0.00000 -0.01595 -0.01573 2.09335 A14 2.09850 -0.00172 0.00000 -0.01036 -0.01024 2.08826 A15 1.66990 -0.00229 0.00000 0.02247 0.02090 1.69080 A16 1.98659 0.00156 0.00000 0.02351 0.02333 2.00992 A17 1.34583 0.00114 0.00000 -0.01864 -0.01785 1.32798 A18 2.07685 0.00226 0.00000 -0.00263 -0.00177 2.07508 A19 2.09603 0.00033 0.00000 0.00173 0.00198 2.09801 A20 2.08012 0.00069 0.00000 0.00735 0.00746 2.08759 A21 1.76651 0.00235 0.00000 -0.01856 -0.02027 1.74624 A22 2.02042 -0.00095 0.00000 -0.00894 -0.00911 2.01131 A23 2.01817 -0.00182 0.00000 0.00869 0.00944 2.02761 A24 1.28402 -0.00093 0.00000 0.01290 0.01370 1.29771 A25 1.18998 0.00574 0.00000 -0.01219 -0.01183 1.17814 A26 1.15986 0.00574 0.00000 0.01120 0.01177 1.17163 D1 -0.01792 -0.00017 0.00000 0.00985 0.00984 -0.00808 D2 2.87254 0.00084 0.00000 0.02650 0.02623 2.89877 D3 -2.94181 -0.00028 0.00000 0.02120 0.02150 -2.92032 D4 -0.05135 0.00073 0.00000 0.03786 0.03789 -0.01346 D5 0.07277 0.00093 0.00000 0.01046 0.01032 0.08308 D6 2.78881 -0.00038 0.00000 -0.01144 -0.01159 2.77722 D7 2.99615 0.00079 0.00000 -0.00191 -0.00243 2.99372 D8 -0.57099 -0.00051 0.00000 -0.02381 -0.02434 -0.59533 D9 -2.98927 -0.00181 0.00000 -0.01786 -0.01735 -3.00663 D10 0.57545 -0.00072 0.00000 0.00119 0.00167 0.57711 D11 -0.10100 -0.00074 0.00000 0.00008 0.00023 -0.10076 D12 -2.81946 0.00036 0.00000 0.01913 0.01926 -2.80021 D13 1.76324 0.00187 0.00000 0.01124 0.01029 1.77352 D14 -1.78715 0.00129 0.00000 -0.00513 -0.00579 -1.79294 D15 -1.73246 -0.00338 0.00000 -0.02910 -0.02836 -1.76083 D16 1.81008 -0.00211 0.00000 -0.00958 -0.00887 1.80121 D17 2.53841 0.00125 0.00000 0.09509 0.09558 2.63399 D18 -0.14991 0.00135 0.00000 0.09701 0.09705 -0.05286 D19 -1.49933 0.00112 0.00000 0.09143 0.09165 -1.40768 D20 -0.13530 0.00127 0.00000 0.09593 0.09590 -0.03940 D21 -2.82362 0.00136 0.00000 0.09785 0.09737 -2.72625 D22 2.11014 0.00114 0.00000 0.09227 0.09198 2.20212 D23 -2.37710 0.00123 0.00000 0.08695 0.08710 -2.29000 D24 1.21777 0.00133 0.00000 0.08888 0.08857 1.30633 D25 -0.13165 0.00110 0.00000 0.08330 0.08317 -0.04848 D26 2.17547 -0.00287 0.00000 -0.09164 -0.09227 2.08320 D27 -2.00666 -0.00242 0.00000 -0.11231 -0.11268 -2.11935 D28 -0.08159 -0.00015 0.00000 -0.09474 -0.09487 -0.17646 D29 -1.87435 -0.00066 0.00000 -0.09695 -0.09639 -1.97073 D30 0.42006 0.00042 0.00000 -0.10385 -0.10386 0.31620 D31 2.36029 -0.00078 0.00000 -0.10980 -0.10958 2.25071 Item Value Threshold Converged? Maximum Force 0.011707 0.000450 NO RMS Force 0.002604 0.000300 NO Maximum Displacement 0.215108 0.001800 NO RMS Displacement 0.064931 0.001200 NO Predicted change in Energy=-1.544771D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.657208 0.080912 1.200640 2 1 0 1.163473 0.320745 2.117560 3 6 0 -0.735354 0.022141 1.210981 4 1 0 -1.248599 0.211163 2.135778 5 6 0 1.362736 0.106697 0.025666 6 1 0 2.421311 0.288718 0.039867 7 6 0 -1.457328 0.003463 0.044441 8 1 0 -2.528195 0.083373 0.074599 9 6 0 -0.824881 1.893891 -0.883724 10 6 0 0.549661 1.916956 -0.961600 11 1 0 -1.407650 1.674596 -1.758595 12 1 0 1.115817 2.546799 -0.306574 13 1 0 -1.323340 2.481857 -0.140197 14 1 0 1.032919 1.667065 -1.887469 15 1 0 1.014617 -0.427199 -0.834856 16 1 0 -1.067740 -0.474417 -0.831069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074507 0.000000 3 C 1.393840 2.125228 0.000000 4 H 2.126864 2.414629 1.074430 0.000000 5 C 1.370765 2.112236 2.411245 3.358951 0.000000 6 H 2.121942 2.428990 3.377441 4.226950 1.074205 7 C 2.411236 3.356649 1.372010 2.111966 2.822015 8 H 3.378575 4.225926 2.123534 2.429436 3.891308 9 C 3.134973 3.928874 2.810561 3.482600 2.967612 10 C 2.838645 3.522198 3.156215 3.967016 2.216489 11 H 3.944685 4.844395 3.464242 4.163301 3.649237 12 H 2.926195 3.291506 3.479038 4.124408 2.474965 13 H 3.388946 3.994010 2.867336 3.215852 3.589415 14 H 3.491914 4.227278 3.928481 4.848865 2.490706 15 H 2.128183 3.049318 2.729424 3.788710 1.070855 16 H 2.722440 3.782197 2.127680 3.050396 2.641761 6 7 8 9 10 6 H 0.000000 7 C 3.889117 0.000000 8 H 4.953886 1.074268 0.000000 9 C 3.737294 2.198908 2.664139 0.000000 10 C 2.675288 2.949843 3.729468 1.376939 0.000000 11 H 4.451524 2.458880 2.673614 1.073829 2.127206 12 H 2.631210 3.634947 4.415041 2.127369 1.070652 13 H 4.343350 2.488871 2.692682 1.070980 2.121779 14 H 2.746288 3.563871 4.363408 2.123764 1.073879 15 H 1.804568 2.658786 3.693144 2.962027 2.393180 16 H 3.676192 1.070825 1.806735 2.381309 2.889928 11 12 13 14 15 11 H 0.000000 12 H 3.039242 0.000000 13 H 1.810522 2.445687 0.000000 14 H 2.443981 1.811086 3.044471 0.000000 15 H 3.337396 3.022249 3.796209 2.343986 0.000000 16 H 2.365184 3.764407 3.046668 3.180361 2.082896 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 1.300697 0.682473 0.300129 2 1 0 1.839208 1.176021 1.088154 3 6 0 1.288347 -0.711180 0.280924 4 1 0 1.823273 -1.238244 1.049337 5 6 0 0.444672 1.415591 -0.480100 6 1 0 0.378097 2.479693 -0.349061 7 6 0 0.407457 -1.406033 -0.508774 8 1 0 0.330328 -2.473510 -0.416061 9 6 0 -1.521952 -0.680932 0.257262 10 6 0 -1.536321 0.694934 0.204840 11 1 0 -2.046435 -1.251106 -0.486329 12 1 0 -1.450939 1.269194 1.104412 13 1 0 -1.388466 -1.173878 1.198635 14 1 0 -2.032425 1.189756 -0.608946 15 1 0 0.152186 1.067568 -1.449668 16 1 0 0.097764 -1.014607 -1.456161 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4493952 3.6233850 2.3563213 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5621604187 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999678 -0.000754 0.000287 0.025357 Ang= -2.91 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724168. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603076348 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0018 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 -0.000291492 0.000004113 -0.000147763 2 1 0.000047288 0.000116065 -0.000094417 3 6 -0.000339065 -0.000046900 -0.000788706 4 1 0.000151818 -0.000019272 0.000060638 5 6 0.000154692 0.000514686 -0.000299051 6 1 0.000101599 -0.000153659 0.000108433 7 6 0.000910385 0.000609920 0.000539677 8 1 0.000002249 0.000033121 0.000002624 9 6 0.000062431 -0.000181213 0.000556330 10 6 0.000308848 -0.001547971 0.000571877 11 1 0.000232216 -0.000536029 0.000124464 12 1 -0.000233712 -0.000044463 0.000201080 13 1 -0.000284690 0.000431777 -0.000547042 14 1 0.000066110 0.000721279 -0.000143694 15 1 -0.000366028 0.000361243 -0.000151220 16 1 -0.000522648 -0.000262696 0.000006769 ------------------------------------------------------------------- Cartesian Forces: Max 0.001547971 RMS 0.000412692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001064994 RMS 0.000295302 Search for a saddle point. Step number 25 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 13 14 15 16 20 21 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.19357 0.00386 0.01807 0.01952 0.02151 Eigenvalues --- 0.02325 0.02843 0.03212 0.03399 0.04108 Eigenvalues --- 0.04364 0.04776 0.05214 0.06440 0.06887 Eigenvalues --- 0.08496 0.09032 0.11108 0.11293 0.12184 Eigenvalues --- 0.12615 0.13320 0.14189 0.14684 0.15160 Eigenvalues --- 0.18144 0.24555 0.36708 0.36900 0.37222 Eigenvalues --- 0.37751 0.37967 0.38468 0.40069 0.40358 Eigenvalues --- 0.40931 0.41104 0.42420 0.48796 0.51957 Eigenvalues --- 0.54514 0.82464 Eigenvectors required to have negative eigenvalues: A25 A26 R16 R13 R10 1 0.42889 0.42024 0.25500 0.24706 -0.24450 D16 D10 D8 D17 R5 1 -0.21647 -0.20338 0.19436 0.18040 -0.16452 RFO step: Lambda0=1.067058694D-05 Lambda=-3.45140190D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04830408 RMS(Int)= 0.00123004 Iteration 2 RMS(Cart)= 0.00147125 RMS(Int)= 0.00029300 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00029299 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03052 -0.00003 0.00000 -0.00018 -0.00018 2.03034 R2 2.63398 -0.00025 0.00000 0.00179 0.00195 2.63593 R3 2.59037 -0.00026 0.00000 -0.00393 -0.00389 2.58648 R4 2.03038 -0.00002 0.00000 0.00011 0.00011 2.03049 R5 2.59272 -0.00081 0.00000 -0.00827 -0.00814 2.58458 R6 2.02995 0.00008 0.00000 0.00031 0.00031 2.03026 R7 2.02362 -0.00011 0.00000 0.00093 0.00082 2.02444 R8 2.03007 0.00000 0.00000 0.00008 0.00008 2.03015 R9 2.02357 0.00002 0.00000 0.00084 0.00084 2.02440 R10 2.60204 0.00004 0.00000 -0.00467 -0.00483 2.59721 R11 2.02924 -0.00012 0.00000 -0.00034 -0.00034 2.02890 R12 2.02386 -0.00001 0.00000 -0.00058 -0.00058 2.02328 R13 4.50002 -0.00041 0.00000 0.01988 0.01984 4.51987 R14 2.02324 -0.00003 0.00000 0.00028 0.00028 2.02352 R15 2.02934 -0.00001 0.00000 -0.00029 -0.00029 2.02904 R16 4.52245 -0.00078 0.00000 -0.01728 -0.01729 4.50516 A1 2.06441 0.00001 0.00000 0.00041 0.00045 2.06485 A2 2.07688 -0.00018 0.00000 -0.00240 -0.00231 2.07457 A3 2.11926 0.00013 0.00000 0.00094 0.00077 2.12003 A4 2.06715 -0.00022 0.00000 -0.00493 -0.00493 2.06222 A5 2.11765 0.00003 0.00000 0.00286 0.00278 2.12043 A6 2.07471 0.00017 0.00000 0.00204 0.00208 2.07679 A7 2.09331 -0.00008 0.00000 0.00018 0.00039 2.09371 A8 2.10843 0.00021 0.00000 0.00225 0.00196 2.11040 A9 1.99924 -0.00010 0.00000 0.00072 0.00076 2.00000 A10 2.09401 0.00004 0.00000 0.00031 0.00042 2.09443 A11 2.10574 0.00005 0.00000 0.00471 0.00469 2.11043 A12 2.00294 -0.00010 0.00000 -0.00340 -0.00347 1.99947 A13 2.09335 -0.00015 0.00000 -0.00438 -0.00410 2.08926 A14 2.08826 0.00015 0.00000 0.01126 0.01147 2.09974 A15 1.69080 0.00025 0.00000 0.03818 0.03717 1.72798 A16 2.00992 -0.00003 0.00000 -0.00206 -0.00251 2.00741 A17 1.32798 -0.00017 0.00000 -0.02579 -0.02530 1.30268 A18 2.07508 -0.00011 0.00000 -0.03172 -0.03161 2.04348 A19 2.09801 -0.00011 0.00000 -0.00433 -0.00417 2.09384 A20 2.08759 -0.00002 0.00000 0.00244 0.00265 2.09023 A21 1.74624 -0.00007 0.00000 -0.03135 -0.03226 1.71398 A22 2.01131 0.00002 0.00000 -0.00151 -0.00177 2.00954 A23 2.02761 0.00029 0.00000 0.03046 0.03088 2.05849 A24 1.29771 0.00007 0.00000 0.01334 0.01372 1.31144 A25 1.17814 -0.00095 0.00000 -0.00041 -0.00019 1.17796 A26 1.17163 -0.00106 0.00000 0.00394 0.00408 1.17571 D1 -0.00808 0.00001 0.00000 0.01020 0.01019 0.00211 D2 2.89877 -0.00009 0.00000 0.01026 0.01007 2.90884 D3 -2.92032 0.00021 0.00000 0.01574 0.01589 -2.90443 D4 -0.01346 0.00011 0.00000 0.01579 0.01577 0.00230 D5 0.08308 0.00003 0.00000 0.01615 0.01605 0.09914 D6 2.77722 0.00009 0.00000 0.02444 0.02435 2.80157 D7 2.99372 -0.00014 0.00000 0.01094 0.01068 3.00441 D8 -0.59533 -0.00009 0.00000 0.01923 0.01898 -0.57635 D9 -3.00663 0.00026 0.00000 0.01341 0.01368 -2.99295 D10 0.57711 0.00031 0.00000 0.01002 0.01024 0.58736 D11 -0.10076 0.00010 0.00000 0.01255 0.01264 -0.08812 D12 -2.80021 0.00016 0.00000 0.00916 0.00921 -2.79100 D13 1.77352 -0.00049 0.00000 -0.01290 -0.01337 1.76015 D14 -1.79294 -0.00044 0.00000 -0.00519 -0.00560 -1.79854 D15 -1.76083 0.00028 0.00000 -0.00528 -0.00481 -1.76563 D16 1.80121 0.00030 0.00000 -0.00926 -0.00887 1.79234 D17 2.63399 0.00010 0.00000 0.05813 0.05840 2.69238 D18 -0.05286 0.00039 0.00000 0.06694 0.06696 0.01409 D19 -1.40768 0.00035 0.00000 0.06845 0.06874 -1.33894 D20 -0.03940 0.00020 0.00000 0.04707 0.04716 0.00776 D21 -2.72625 0.00049 0.00000 0.05588 0.05572 -2.67053 D22 2.20212 0.00045 0.00000 0.05740 0.05750 2.25962 D23 -2.29000 0.00005 0.00000 0.04987 0.04984 -2.24016 D24 1.30633 0.00034 0.00000 0.05867 0.05840 1.36473 D25 -0.04848 0.00030 0.00000 0.06019 0.06018 0.01170 D26 2.08320 -0.00003 0.00000 -0.07054 -0.07110 2.01210 D27 -2.11935 -0.00024 0.00000 -0.08330 -0.08395 -2.20330 D28 -0.17646 -0.00035 0.00000 -0.09684 -0.09626 -0.27272 D29 -1.97073 -0.00026 0.00000 -0.06726 -0.06662 -2.03736 D30 0.31620 -0.00027 0.00000 -0.07794 -0.07813 0.23806 D31 2.25071 -0.00025 0.00000 -0.07747 -0.07705 2.17366 Item Value Threshold Converged? Maximum Force 0.001065 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.142007 0.001800 NO RMS Displacement 0.048212 0.001200 NO Predicted change in Energy=-1.795538D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666559 0.073255 1.187889 2 1 0 1.188615 0.307621 2.097221 3 6 0 -0.727287 0.028980 1.217989 4 1 0 -1.221049 0.233346 2.150168 5 6 0 1.355257 0.098468 0.005341 6 1 0 2.417487 0.259498 0.006392 7 6 0 -1.466387 0.006149 0.067415 8 1 0 -2.534687 0.110057 0.113036 9 6 0 -0.819259 1.881050 -0.913386 10 6 0 0.554093 1.932210 -0.928137 11 1 0 -1.351554 1.619117 -1.808245 12 1 0 1.073555 2.557805 -0.231427 13 1 0 -1.374355 2.469886 -0.212327 14 1 0 1.085520 1.722739 -1.837308 15 1 0 0.982590 -0.411994 -0.859650 16 1 0 -1.104441 -0.491426 -0.809528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074410 0.000000 3 C 1.394874 2.126352 0.000000 4 H 2.124776 2.411390 1.074488 0.000000 5 C 1.368708 2.108905 2.410879 3.354971 0.000000 6 H 2.120465 2.425698 3.377975 4.223199 1.074367 7 C 2.410274 3.355597 1.367702 2.109423 2.823836 8 H 3.377075 4.223624 2.119950 2.427087 3.891452 9 C 3.145017 3.946009 2.825134 3.501674 2.958069 10 C 2.818852 3.492091 3.141668 3.938684 2.208134 11 H 3.929286 4.839953 3.475102 4.196001 3.595593 12 H 2.890171 3.240242 3.426192 4.042315 2.486715 13 H 3.445254 4.071636 2.902159 3.256838 3.622400 14 H 3.471043 4.182548 3.935725 4.841334 2.471106 15 H 2.127852 3.050144 2.726668 3.785695 1.071290 16 H 2.728549 3.787582 2.126944 3.049376 2.657462 6 7 8 9 10 6 H 0.000000 7 C 3.892607 0.000000 8 H 4.955577 1.074311 0.000000 9 C 3.735230 2.212690 2.670703 0.000000 10 C 2.672742 2.963643 3.734280 1.374384 0.000000 11 H 4.398539 2.476480 2.714477 1.073648 2.122289 12 H 2.672999 3.612694 4.373732 2.122689 1.070800 13 H 4.394510 2.481275 2.649722 1.070674 2.126121 14 H 2.704522 3.617579 4.417067 2.122940 1.073724 15 H 1.805509 2.651750 3.686447 2.916778 2.384029 16 H 3.692370 1.071268 1.805134 2.391811 2.939187 11 12 13 14 15 11 H 0.000000 12 H 3.041158 0.000000 13 H 1.808668 2.449562 0.000000 14 H 2.439449 1.810064 3.041344 0.000000 15 H 3.236275 3.036881 3.778816 2.350212 0.000000 16 H 2.347955 3.791527 3.032965 3.279449 2.089143 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 1.289238 0.702646 0.289262 2 1 0 1.820028 1.216407 1.069434 3 6 0 1.294866 -0.692212 0.293062 4 1 0 1.828902 -1.194951 1.078290 5 6 0 0.422190 1.411522 -0.497556 6 1 0 0.349855 2.478071 -0.390293 7 6 0 0.436239 -1.412272 -0.491082 8 1 0 0.364333 -2.477447 -0.371190 9 6 0 -1.529431 -0.690918 0.224314 10 6 0 -1.529049 0.683415 0.236186 11 1 0 -2.031305 -1.216010 -0.566332 12 1 0 -1.418889 1.210288 1.161866 13 1 0 -1.427084 -1.239147 1.138269 14 1 0 -2.041406 1.223251 -0.537733 15 1 0 0.115122 1.037745 -1.453413 16 1 0 0.136130 -1.051292 -1.454017 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4465996 3.6275270 2.3570044 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6408469194 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.001051 0.000735 -0.005095 Ang= 0.60 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603188572 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0018 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 -0.000001633 -0.000252348 0.000426662 2 1 -0.000077068 -0.000133049 0.000124614 3 6 0.000814811 0.000255337 0.001536533 4 1 -0.000159380 0.000050852 -0.000059029 5 6 0.000662093 -0.000735643 -0.000673625 6 1 -0.000053756 0.000226140 -0.000032491 7 6 -0.001364398 -0.000681597 -0.001322722 8 1 -0.000031588 -0.000189620 0.000116701 9 6 -0.000936121 -0.000040871 -0.000619921 10 6 0.000356920 0.000973814 -0.000233453 11 1 -0.000039034 0.000048425 -0.000211202 12 1 0.000072154 -0.000000812 0.000001616 13 1 0.000432853 0.000080825 0.000326030 14 1 0.000049415 -0.000271576 0.000064502 15 1 0.000085890 0.000125399 0.000406709 16 1 0.000188841 0.000544725 0.000149076 ------------------------------------------------------------------- Cartesian Forces: Max 0.001536533 RMS 0.000508080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001714619 RMS 0.000372212 Search for a saddle point. Step number 26 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 15 16 20 21 22 23 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.19166 0.00500 0.01690 0.02062 0.02174 Eigenvalues --- 0.02322 0.02627 0.03179 0.03588 0.03969 Eigenvalues --- 0.04364 0.04756 0.05181 0.06522 0.06789 Eigenvalues --- 0.08540 0.09054 0.11128 0.11286 0.12156 Eigenvalues --- 0.12627 0.13318 0.14191 0.14642 0.15181 Eigenvalues --- 0.18141 0.24572 0.36830 0.36933 0.37228 Eigenvalues --- 0.37752 0.37971 0.38471 0.40089 0.40357 Eigenvalues --- 0.40942 0.41110 0.42495 0.49524 0.52261 Eigenvalues --- 0.54380 0.82726 Eigenvectors required to have negative eigenvalues: A25 A26 R16 R13 R10 1 0.41834 0.41391 0.28591 0.26354 -0.24331 D16 D10 D17 D8 R5 1 -0.21162 -0.20159 0.18976 0.17272 -0.16865 RFO step: Lambda0=5.623600955D-06 Lambda=-4.61148753D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00926282 RMS(Int)= 0.00004704 Iteration 2 RMS(Cart)= 0.00005418 RMS(Int)= 0.00001218 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03034 0.00004 0.00000 0.00009 0.00009 2.03043 R2 2.63593 0.00046 0.00000 -0.00077 -0.00076 2.63517 R3 2.58648 0.00089 0.00000 0.00246 0.00246 2.58894 R4 2.03049 0.00003 0.00000 -0.00006 -0.00006 2.03043 R5 2.58458 0.00171 0.00000 0.00456 0.00457 2.58915 R6 2.03026 -0.00002 0.00000 -0.00015 -0.00015 2.03011 R7 2.02444 -0.00027 0.00000 -0.00111 -0.00112 2.02333 R8 2.03015 0.00002 0.00000 -0.00007 -0.00007 2.03009 R9 2.02440 -0.00021 0.00000 -0.00087 -0.00087 2.02353 R10 2.59721 0.00063 0.00000 0.00278 0.00278 2.59998 R11 2.02890 0.00018 0.00000 0.00029 0.00029 2.02919 R12 2.02328 0.00003 0.00000 0.00021 0.00021 2.02349 R13 4.51987 0.00031 0.00000 -0.00992 -0.00992 4.50994 R14 2.02352 0.00004 0.00000 -0.00003 -0.00003 2.02349 R15 2.02904 0.00002 0.00000 0.00006 0.00006 2.02911 R16 4.50516 0.00052 0.00000 0.00102 0.00102 4.50618 A1 2.06485 -0.00022 0.00000 -0.00028 -0.00028 2.06458 A2 2.07457 0.00005 0.00000 0.00141 0.00142 2.07598 A3 2.12003 0.00020 0.00000 -0.00067 -0.00068 2.11935 A4 2.06222 0.00014 0.00000 0.00272 0.00272 2.06493 A5 2.12043 0.00015 0.00000 -0.00069 -0.00069 2.11974 A6 2.07679 -0.00025 0.00000 -0.00148 -0.00149 2.07530 A7 2.09371 0.00009 0.00000 0.00031 0.00032 2.09403 A8 2.11040 -0.00032 0.00000 -0.00188 -0.00189 2.10850 A9 2.00000 0.00022 0.00000 0.00153 0.00154 2.00154 A10 2.09443 0.00000 0.00000 -0.00040 -0.00040 2.09403 A11 2.11043 -0.00028 0.00000 -0.00101 -0.00101 2.10942 A12 1.99947 0.00024 0.00000 0.00088 0.00087 2.00034 A13 2.08926 0.00022 0.00000 0.00069 0.00070 2.08996 A14 2.09974 -0.00053 0.00000 -0.00531 -0.00530 2.09444 A15 1.72798 0.00009 0.00000 -0.00768 -0.00772 1.72026 A16 2.00741 0.00027 0.00000 0.00262 0.00259 2.01001 A17 1.30268 -0.00002 0.00000 0.00601 0.00602 1.30870 A18 2.04348 0.00020 0.00000 0.00886 0.00885 2.05233 A19 2.09384 -0.00005 0.00000 0.00011 0.00011 2.09395 A20 2.09023 0.00010 0.00000 -0.00019 -0.00018 2.09005 A21 1.71398 0.00021 0.00000 0.00559 0.00556 1.71953 A22 2.00954 -0.00001 0.00000 0.00058 0.00057 2.01012 A23 2.05849 -0.00017 0.00000 -0.00433 -0.00431 2.05418 A24 1.31144 -0.00013 0.00000 -0.00312 -0.00311 1.30832 A25 1.17796 0.00125 0.00000 0.00089 0.00089 1.17885 A26 1.17571 0.00137 0.00000 0.00235 0.00235 1.17806 D1 0.00211 -0.00001 0.00000 -0.00173 -0.00173 0.00037 D2 2.90884 0.00014 0.00000 0.00073 0.00073 2.90957 D3 -2.90443 -0.00014 0.00000 -0.00419 -0.00419 -2.90862 D4 0.00230 0.00000 0.00000 -0.00173 -0.00173 0.00057 D5 0.09914 -0.00007 0.00000 -0.00621 -0.00622 0.09292 D6 2.80157 -0.00007 0.00000 -0.00593 -0.00593 2.79564 D7 3.00441 0.00003 0.00000 -0.00396 -0.00396 3.00044 D8 -0.57635 0.00003 0.00000 -0.00367 -0.00368 -0.58003 D9 -2.99295 -0.00034 0.00000 -0.00737 -0.00736 -3.00031 D10 0.58736 -0.00029 0.00000 -0.00619 -0.00618 0.58117 D11 -0.08812 -0.00014 0.00000 -0.00434 -0.00434 -0.09246 D12 -2.79100 -0.00009 0.00000 -0.00315 -0.00316 -2.79416 D13 1.76015 0.00035 0.00000 0.00315 0.00314 1.76329 D14 -1.79854 0.00033 0.00000 0.00319 0.00317 -1.79536 D15 -1.76563 -0.00014 0.00000 0.00206 0.00208 -1.76356 D16 1.79234 -0.00005 0.00000 0.00346 0.00347 1.79580 D17 2.69238 -0.00004 0.00000 -0.01307 -0.01306 2.67932 D18 0.01409 -0.00015 0.00000 -0.01445 -0.01445 -0.00036 D19 -1.33894 -0.00012 0.00000 -0.01394 -0.01393 -1.35287 D20 0.00776 -0.00002 0.00000 -0.00879 -0.00878 -0.00102 D21 -2.67053 -0.00013 0.00000 -0.01016 -0.01016 -2.68070 D22 2.25962 -0.00010 0.00000 -0.00966 -0.00964 2.24998 D23 -2.24016 -0.00001 0.00000 -0.01035 -0.01035 -2.25051 D24 1.36473 -0.00011 0.00000 -0.01172 -0.01173 1.35300 D25 0.01170 -0.00008 0.00000 -0.01121 -0.01121 0.00049 D26 2.01210 -0.00031 0.00000 0.01302 0.01300 2.02510 D27 -2.20330 -0.00010 0.00000 0.01567 0.01563 -2.18767 D28 -0.27272 0.00018 0.00000 0.02039 0.02043 -0.25229 D29 -2.03736 0.00009 0.00000 0.00986 0.00988 -2.02748 D30 0.23806 0.00009 0.00000 0.01181 0.01181 0.24987 D31 2.17366 0.00004 0.00000 0.01137 0.01138 2.18504 Item Value Threshold Converged? Maximum Force 0.001715 0.000450 NO RMS Force 0.000372 0.000300 NO Maximum Displacement 0.027599 0.001800 NO RMS Displacement 0.009270 0.001200 NO Predicted change in Energy=-2.032832D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665303 0.074219 1.191536 2 1 0 1.184669 0.307342 2.102783 3 6 0 -0.728147 0.028024 1.218255 4 1 0 -1.226881 0.227698 2.148767 5 6 0 1.356696 0.100056 0.009066 6 1 0 2.418064 0.266172 0.011341 7 6 0 -1.464989 0.005843 0.063351 8 1 0 -2.534118 0.101460 0.106796 9 6 0 -0.821304 1.883536 -0.909347 10 6 0 0.553552 1.929214 -0.934934 11 1 0 -1.362644 1.630184 -1.801431 12 1 0 1.080889 2.556839 -0.246031 13 1 0 -1.363570 2.474738 -0.200114 14 1 0 1.077058 1.710942 -1.846665 15 1 0 0.986541 -0.414314 -0.853953 16 1 0 -1.096462 -0.485190 -0.813976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074457 0.000000 3 C 1.394472 2.125858 0.000000 4 H 2.126079 2.413303 1.074457 0.000000 5 C 1.370009 2.110974 2.411202 3.357005 0.000000 6 H 2.121762 2.428392 3.378165 4.225600 1.074291 7 C 2.411559 3.357211 1.370121 2.110657 2.823779 8 H 3.378417 4.225604 2.121855 2.427848 3.892042 9 C 3.146003 3.947308 2.824588 3.501193 2.961076 10 C 2.824069 3.500929 3.145393 3.946430 2.209524 11 H 3.935917 4.845781 3.476781 4.193979 3.607493 12 H 2.898743 3.253911 3.436808 4.060266 2.485342 13 H 3.437369 4.061337 2.898611 3.253477 3.617004 14 H 3.475495 4.192829 3.935062 4.844752 2.473235 15 H 2.127412 3.049972 2.725777 3.785200 1.070698 16 H 2.727423 3.786707 2.128147 3.050093 2.652904 6 7 8 9 10 6 H 0.000000 7 C 3.892117 0.000000 8 H 4.955840 1.074276 0.000000 9 C 3.735912 2.210475 2.672465 0.000000 10 C 2.671619 2.961492 3.736253 1.375853 0.000000 11 H 4.409129 2.475150 2.711213 1.073801 2.124157 12 H 2.664851 3.617290 4.384250 2.124067 1.070787 13 H 4.384430 2.484983 2.663987 1.070786 2.124361 14 H 2.708845 3.607981 4.409879 2.124178 1.073757 15 H 1.805838 2.651033 3.685662 2.924292 2.384567 16 H 3.687490 1.070807 1.805224 2.386560 2.926862 11 12 13 14 15 11 H 0.000000 12 H 3.041185 0.000000 13 H 1.810384 2.446267 0.000000 14 H 2.441457 1.810410 3.041575 0.000000 15 H 3.255204 3.034175 3.781156 2.347420 0.000000 16 H 2.349622 3.783828 3.034690 3.257856 2.084592 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 1.293580 0.697810 0.290940 2 1 0 1.828789 1.207388 1.070901 3 6 0 1.293911 -0.696662 0.291306 4 1 0 1.828966 -1.205915 1.071585 5 6 0 0.427602 1.411798 -0.494699 6 1 0 0.355963 2.477860 -0.382982 7 6 0 0.428854 -1.411981 -0.494331 8 1 0 0.357867 -2.477980 -0.381743 9 6 0 -1.530007 -0.688201 0.230381 10 6 0 -1.529826 0.687652 0.230616 11 1 0 -2.038241 -1.220769 -0.551359 12 1 0 -1.424070 1.222461 1.152234 13 1 0 -1.423481 -1.223807 1.151447 14 1 0 -2.037594 1.220687 -0.551048 15 1 0 0.122688 1.041086 -1.451774 16 1 0 0.124433 -1.043504 -1.452549 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4464276 3.6229916 2.3548969 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5550604396 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000135 -0.000299 0.001511 Ang= -0.18 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603207917 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0018 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 0.000047109 -0.000015476 -0.000103090 2 1 0.000015717 0.000004160 -0.000018023 3 6 -0.000218608 -0.000087567 -0.000239128 4 1 0.000038675 0.000009164 0.000016832 5 6 0.000051428 0.000054325 0.000174135 6 1 -0.000009007 -0.000017986 -0.000002694 7 6 -0.000050700 0.000010482 0.000132833 8 1 -0.000013748 0.000024479 0.000068040 9 6 0.000082108 -0.000014463 -0.000060918 10 6 -0.000133838 0.000113478 -0.000050624 11 1 -0.000009139 -0.000052525 0.000046137 12 1 0.000025668 -0.000039761 0.000027367 13 1 0.000037030 0.000027180 -0.000003662 14 1 0.000000646 0.000025055 -0.000009938 15 1 0.000075435 -0.000070400 -0.000021564 16 1 0.000061224 0.000029856 0.000044298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239128 RMS 0.000073992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000206803 RMS 0.000058328 Search for a saddle point. Step number 27 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 15 16 20 21 22 23 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.18829 0.00394 0.01870 0.02081 0.02148 Eigenvalues --- 0.02354 0.02656 0.03264 0.03554 0.03948 Eigenvalues --- 0.04365 0.04693 0.05141 0.06514 0.06704 Eigenvalues --- 0.08533 0.09098 0.11124 0.11280 0.12142 Eigenvalues --- 0.12626 0.13334 0.14244 0.14601 0.15237 Eigenvalues --- 0.18145 0.24568 0.36853 0.36968 0.37230 Eigenvalues --- 0.37753 0.37973 0.38457 0.40108 0.40358 Eigenvalues --- 0.40948 0.41118 0.42534 0.49917 0.52578 Eigenvalues --- 0.54118 0.82872 Eigenvectors required to have negative eigenvalues: A25 A26 R16 R13 R10 1 0.41562 0.41542 0.28900 0.26581 -0.24205 D16 D10 D17 D8 R5 1 -0.21033 -0.20472 0.18498 0.17390 -0.16916 RFO step: Lambda0=2.527631761D-07 Lambda=-1.06904675D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00102557 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03043 -0.00001 0.00000 0.00000 0.00000 2.03043 R2 2.63517 0.00013 0.00000 -0.00003 -0.00003 2.63514 R3 2.58894 -0.00008 0.00000 -0.00003 -0.00003 2.58891 R4 2.03043 0.00000 0.00000 0.00001 0.00001 2.03044 R5 2.58915 -0.00021 0.00000 -0.00026 -0.00026 2.58889 R6 2.03011 -0.00001 0.00000 -0.00002 -0.00002 2.03009 R7 2.02333 0.00002 0.00000 0.00021 0.00021 2.02354 R8 2.03009 0.00002 0.00000 0.00002 0.00002 2.03011 R9 2.02353 0.00002 0.00000 -0.00001 -0.00001 2.02352 R10 2.59998 -0.00005 0.00000 0.00009 0.00009 2.60007 R11 2.02919 -0.00002 0.00000 -0.00008 -0.00008 2.02911 R12 2.02349 -0.00001 0.00000 0.00002 0.00002 2.02351 R13 4.50994 -0.00001 0.00000 -0.00122 -0.00122 4.50872 R14 2.02349 0.00001 0.00000 0.00002 0.00002 2.02352 R15 2.02911 0.00000 0.00000 0.00002 0.00002 2.02913 R16 4.50618 0.00008 0.00000 0.00184 0.00184 4.50802 A1 2.06458 -0.00005 0.00000 0.00004 0.00004 2.06462 A2 2.07598 -0.00008 0.00000 -0.00038 -0.00038 2.07561 A3 2.11935 0.00013 0.00000 0.00038 0.00038 2.11973 A4 2.06493 -0.00010 0.00000 -0.00053 -0.00053 2.06440 A5 2.11974 0.00011 0.00000 -0.00011 -0.00011 2.11963 A6 2.07530 -0.00001 0.00000 0.00052 0.00052 2.07582 A7 2.09403 0.00005 0.00000 -0.00010 -0.00010 2.09392 A8 2.10850 -0.00008 0.00000 0.00014 0.00013 2.10864 A9 2.00154 0.00002 0.00000 -0.00078 -0.00078 2.00076 A10 2.09403 -0.00002 0.00000 -0.00016 -0.00016 2.09388 A11 2.10942 -0.00010 0.00000 -0.00087 -0.00088 2.10854 A12 2.00034 0.00011 0.00000 0.00084 0.00084 2.00118 A13 2.08996 0.00006 0.00000 0.00031 0.00031 2.09026 A14 2.09444 -0.00007 0.00000 -0.00044 -0.00044 2.09400 A15 1.72026 0.00010 0.00000 -0.00062 -0.00062 1.71964 A16 2.01001 0.00002 0.00000 0.00001 0.00001 2.01002 A17 1.30870 -0.00005 0.00000 0.00017 0.00017 1.30887 A18 2.05233 -0.00003 0.00000 0.00094 0.00094 2.05326 A19 2.09395 -0.00003 0.00000 0.00008 0.00008 2.09403 A20 2.09005 0.00004 0.00000 -0.00002 -0.00002 2.09004 A21 1.71953 0.00005 0.00000 0.00081 0.00081 1.72034 A22 2.01012 -0.00001 0.00000 -0.00012 -0.00012 2.01000 A23 2.05418 -0.00003 0.00000 -0.00089 -0.00089 2.05328 A24 1.30832 -0.00002 0.00000 0.00013 0.00013 1.30845 A25 1.17885 0.00012 0.00000 -0.00092 -0.00092 1.17793 A26 1.17806 0.00014 0.00000 -0.00039 -0.00039 1.17767 D1 0.00037 0.00000 0.00000 -0.00023 -0.00023 0.00015 D2 2.90957 -0.00002 0.00000 -0.00076 -0.00076 2.90881 D3 -2.90862 0.00001 0.00000 -0.00038 -0.00038 -2.90901 D4 0.00057 -0.00001 0.00000 -0.00092 -0.00092 -0.00035 D5 0.09292 0.00000 0.00000 0.00066 0.00066 0.09358 D6 2.79564 -0.00003 0.00000 -0.00149 -0.00149 2.79414 D7 3.00044 -0.00001 0.00000 0.00087 0.00087 3.00131 D8 -0.58003 -0.00004 0.00000 -0.00128 -0.00128 -0.58131 D9 -3.00031 0.00003 0.00000 0.00024 0.00024 -3.00007 D10 0.58117 0.00004 0.00000 0.00055 0.00055 0.58172 D11 -0.09246 0.00000 0.00000 -0.00043 -0.00043 -0.09289 D12 -2.79416 0.00001 0.00000 -0.00013 -0.00013 -2.79428 D13 1.76329 -0.00002 0.00000 0.00050 0.00050 1.76379 D14 -1.79536 -0.00005 0.00000 -0.00139 -0.00139 -1.79676 D15 -1.76356 0.00001 0.00000 -0.00021 -0.00021 -1.76377 D16 1.79580 0.00005 0.00000 0.00030 0.00030 1.79610 D17 2.67932 0.00003 0.00000 -0.00046 -0.00046 2.67887 D18 -0.00036 0.00002 0.00000 -0.00029 -0.00029 -0.00065 D19 -1.35287 0.00001 0.00000 -0.00089 -0.00089 -1.35376 D20 -0.00102 0.00003 0.00000 -0.00017 -0.00017 -0.00119 D21 -2.68070 0.00002 0.00000 -0.00001 -0.00001 -2.68071 D22 2.24998 0.00001 0.00000 -0.00061 -0.00061 2.24937 D23 -2.25051 0.00003 0.00000 -0.00060 -0.00060 -2.25111 D24 1.35300 0.00002 0.00000 -0.00043 -0.00043 1.35256 D25 0.00049 0.00001 0.00000 -0.00103 -0.00103 -0.00055 D26 2.02510 -0.00002 0.00000 0.00199 0.00199 2.02709 D27 -2.18767 0.00001 0.00000 0.00245 0.00245 -2.18522 D28 -0.25229 0.00001 0.00000 0.00246 0.00246 -0.24983 D29 -2.02748 0.00008 0.00000 0.00183 0.00183 -2.02565 D30 0.24987 0.00006 0.00000 0.00202 0.00202 0.25189 D31 2.18504 0.00005 0.00000 0.00202 0.00202 2.18707 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.003002 0.001800 NO RMS Displacement 0.001026 0.001200 YES Predicted change in Energy=-4.082169D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664826 0.074585 1.191360 2 1 0 1.183945 0.307987 2.102675 3 6 0 -0.728594 0.027857 1.217789 4 1 0 -1.227092 0.227297 2.148483 5 6 0 1.356906 0.100406 0.009314 6 1 0 2.418318 0.266139 0.012348 7 6 0 -1.465010 0.006179 0.062766 8 1 0 -2.534173 0.101607 0.106111 9 6 0 -0.821493 1.883451 -0.908583 10 6 0 0.553393 1.928879 -0.935467 11 1 0 -1.363995 1.630561 -1.800042 12 1 0 1.081571 2.556458 -0.247150 13 1 0 -1.362580 2.474875 -0.198621 14 1 0 1.075987 1.710562 -1.847726 15 1 0 0.988129 -0.415286 -0.853646 16 1 0 -1.095481 -0.484796 -0.814167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074456 0.000000 3 C 1.394454 2.125865 0.000000 4 H 2.125737 2.412822 1.074462 0.000000 5 C 1.369991 2.110726 2.411428 3.356962 0.000000 6 H 2.121674 2.427941 3.378302 4.225352 1.074278 7 C 2.411349 3.356974 1.369983 2.110856 2.823994 8 H 3.378179 4.225312 2.121646 2.428074 3.892283 9 C 3.144980 3.946079 2.823706 3.500430 2.960946 10 C 2.823866 3.500742 3.145455 3.946677 2.209425 11 H 3.935182 4.844832 3.475585 4.192700 3.608107 12 H 2.898739 3.253887 3.437524 4.061277 2.484708 13 H 3.435669 4.059083 2.897594 3.252516 3.616206 14 H 3.475848 4.193392 3.935148 4.844990 2.473886 15 H 2.127569 3.049804 2.726602 3.785882 1.070811 16 H 2.726486 3.785796 2.127501 3.049867 2.652316 6 7 8 9 10 6 H 0.000000 7 C 3.892346 0.000000 8 H 4.956111 1.074288 0.000000 9 C 3.736333 2.209476 2.671675 0.000000 10 C 2.672266 2.960945 3.735890 1.375898 0.000000 11 H 4.410475 2.473636 2.709324 1.073760 2.124349 12 H 2.664544 3.617326 4.384598 2.124167 1.070799 13 H 4.383859 2.484608 2.664188 1.070797 2.124149 14 H 2.710735 3.607155 4.409021 2.124220 1.073770 15 H 1.805472 2.652421 3.687130 2.926079 2.385540 16 H 3.686979 1.070803 1.805717 2.385912 2.925632 11 12 13 14 15 11 H 0.000000 12 H 3.041308 0.000000 13 H 1.810364 2.445994 0.000000 14 H 2.441758 1.810364 3.041436 0.000000 15 H 3.257858 3.034441 3.782582 2.348434 0.000000 16 H 2.349208 3.782894 3.034780 3.256242 2.085143 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 1.293289 0.697430 0.291175 2 1 0 1.828353 1.206701 1.071435 3 6 0 1.293756 -0.697023 0.290831 4 1 0 1.829109 -1.206121 1.071014 5 6 0 0.427663 1.412169 -0.494138 6 1 0 0.356850 2.478239 -0.382101 7 6 0 0.428286 -1.411825 -0.494582 8 1 0 0.357345 -2.477871 -0.382293 9 6 0 -1.529298 -0.688303 0.230792 10 6 0 -1.529899 0.687595 0.230086 11 1 0 -2.037425 -1.221960 -0.550219 12 1 0 -1.424512 1.223175 1.151312 13 1 0 -1.422344 -1.222818 1.152453 14 1 0 -2.038056 1.219798 -0.551912 15 1 0 0.123731 1.042874 -1.452199 16 1 0 0.124156 -1.042269 -1.452471 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4462814 3.6243384 2.3553062 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5684098740 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000075 -0.000008 0.000017 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603208263 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0018 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 -0.000012141 -0.000074648 0.000011013 2 1 -0.000008565 -0.000000267 0.000007297 3 6 0.000070947 0.000013505 0.000033703 4 1 -0.000016820 0.000001149 -0.000010666 5 6 0.000047006 -0.000021516 -0.000043186 6 1 0.000002424 0.000061791 0.000016181 7 6 -0.000061688 0.000029879 -0.000015600 8 1 0.000001242 -0.000004389 0.000002424 9 6 -0.000023686 -0.000042912 0.000025031 10 6 0.000016307 -0.000003603 -0.000019367 11 1 0.000009592 -0.000010707 -0.000004793 12 1 -0.000004011 -0.000012029 0.000006280 13 1 0.000008634 0.000029654 -0.000023308 14 1 -0.000001501 0.000012512 -0.000003104 15 1 0.000015556 0.000007011 0.000016873 16 1 -0.000043296 0.000014571 0.000001222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074648 RMS 0.000026907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063601 RMS 0.000026953 Search for a saddle point. Step number 28 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 15 16 20 21 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18531 0.00304 0.01816 0.02117 0.02173 Eigenvalues --- 0.02437 0.02649 0.03186 0.03843 0.04009 Eigenvalues --- 0.04364 0.04627 0.05193 0.06470 0.06702 Eigenvalues --- 0.08531 0.09137 0.11111 0.11247 0.12133 Eigenvalues --- 0.12620 0.13411 0.14249 0.14548 0.15247 Eigenvalues --- 0.18119 0.24559 0.36691 0.36911 0.37228 Eigenvalues --- 0.37753 0.37972 0.38375 0.40117 0.40359 Eigenvalues --- 0.40944 0.41128 0.42172 0.50356 0.52652 Eigenvalues --- 0.53963 0.82849 Eigenvectors required to have negative eigenvalues: A26 A25 R16 R13 R10 1 0.41403 0.41340 0.28981 0.26822 -0.24086 D16 D10 D17 D8 R5 1 -0.21065 -0.20785 0.18433 0.18002 -0.17159 RFO step: Lambda0=2.259321341D-10 Lambda=-2.70639704D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00068178 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03043 0.00000 0.00000 0.00001 0.00001 2.03044 R2 2.63514 0.00003 0.00000 -0.00008 -0.00008 2.63505 R3 2.58891 0.00005 0.00000 0.00009 0.00009 2.58900 R4 2.03044 0.00000 0.00000 0.00000 0.00000 2.03044 R5 2.58889 0.00006 0.00000 0.00011 0.00011 2.58900 R6 2.03009 0.00001 0.00000 0.00002 0.00002 2.03011 R7 2.02354 0.00000 0.00000 -0.00001 -0.00001 2.02353 R8 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 R9 2.02352 0.00000 0.00000 0.00002 0.00002 2.02355 R10 2.60007 0.00003 0.00000 0.00000 0.00000 2.60007 R11 2.02911 0.00000 0.00000 0.00002 0.00002 2.02913 R12 2.02351 0.00000 0.00000 0.00001 0.00001 2.02352 R13 4.50872 -0.00001 0.00000 -0.00043 -0.00043 4.50829 R14 2.02352 0.00000 0.00000 -0.00002 -0.00002 2.02349 R15 2.02913 0.00000 0.00000 0.00000 0.00000 2.02913 R16 4.50802 -0.00001 0.00000 0.00033 0.00033 4.50835 A1 2.06462 -0.00004 0.00000 -0.00017 -0.00017 2.06445 A2 2.07561 -0.00001 0.00000 0.00007 0.00007 2.07568 A3 2.11973 0.00005 0.00000 0.00004 0.00004 2.11977 A4 2.06440 -0.00001 0.00000 0.00011 0.00011 2.06451 A5 2.11963 0.00006 0.00000 0.00012 0.00012 2.11974 A6 2.07582 -0.00005 0.00000 -0.00023 -0.00023 2.07560 A7 2.09392 0.00000 0.00000 -0.00018 -0.00018 2.09374 A8 2.10864 -0.00004 0.00000 -0.00005 -0.00005 2.10858 A9 2.00076 0.00004 0.00000 0.00038 0.00038 2.00114 A10 2.09388 0.00002 0.00000 0.00000 0.00000 2.09387 A11 2.10854 -0.00003 0.00000 0.00000 0.00000 2.10855 A12 2.00118 0.00001 0.00000 -0.00005 -0.00005 2.00113 A13 2.09026 0.00002 0.00000 -0.00007 -0.00007 2.09019 A14 2.09400 -0.00004 0.00000 -0.00007 -0.00007 2.09393 A15 1.71964 0.00005 0.00000 -0.00028 -0.00028 1.71936 A16 2.01002 0.00001 0.00000 -0.00003 -0.00003 2.00999 A17 1.30887 -0.00002 0.00000 0.00004 0.00004 1.30891 A18 2.05326 0.00000 0.00000 0.00063 0.00063 2.05390 A19 2.09403 -0.00003 0.00000 0.00017 0.00017 2.09420 A20 2.09004 0.00002 0.00000 -0.00003 -0.00003 2.09001 A21 1.72034 0.00005 0.00000 0.00059 0.00059 1.72093 A22 2.01000 0.00000 0.00000 -0.00007 -0.00007 2.00993 A23 2.05328 -0.00002 0.00000 -0.00060 -0.00060 2.05268 A24 1.30845 -0.00001 0.00000 -0.00025 -0.00025 1.30820 A25 1.17793 0.00005 0.00000 -0.00008 -0.00008 1.17785 A26 1.17767 0.00005 0.00000 0.00006 0.00006 1.17773 D1 0.00015 -0.00001 0.00000 -0.00026 -0.00026 -0.00011 D2 2.90881 -0.00002 0.00000 -0.00029 -0.00029 2.90852 D3 -2.90901 0.00002 0.00000 0.00002 0.00002 -2.90899 D4 -0.00035 0.00001 0.00000 -0.00002 -0.00002 -0.00036 D5 0.09358 -0.00003 0.00000 -0.00107 -0.00107 0.09250 D6 2.79414 -0.00001 0.00000 -0.00061 -0.00061 2.79353 D7 3.00131 -0.00006 0.00000 -0.00139 -0.00139 2.99993 D8 -0.58131 -0.00005 0.00000 -0.00093 -0.00093 -0.58224 D9 -3.00007 0.00001 0.00000 -0.00006 -0.00006 -3.00013 D10 0.58172 0.00003 0.00000 0.00008 0.00008 0.58180 D11 -0.09289 0.00000 0.00000 -0.00005 -0.00005 -0.09294 D12 -2.79428 0.00002 0.00000 0.00009 0.00009 -2.79419 D13 1.76379 0.00000 0.00000 0.00053 0.00053 1.76433 D14 -1.79676 0.00000 0.00000 0.00084 0.00084 -1.79591 D15 -1.76377 0.00001 0.00000 -0.00010 -0.00010 -1.76387 D16 1.79610 0.00003 0.00000 0.00002 0.00002 1.79612 D17 2.67887 0.00000 0.00000 -0.00043 -0.00043 2.67844 D18 -0.00065 0.00000 0.00000 -0.00057 -0.00057 -0.00122 D19 -1.35376 -0.00001 0.00000 -0.00061 -0.00061 -1.35436 D20 -0.00119 0.00002 0.00000 0.00001 0.00001 -0.00118 D21 -2.68071 0.00003 0.00000 -0.00013 -0.00013 -2.68084 D22 2.24937 0.00001 0.00000 -0.00017 -0.00017 2.24920 D23 -2.25111 0.00000 0.00000 -0.00054 -0.00054 -2.25165 D24 1.35256 0.00001 0.00000 -0.00069 -0.00069 1.35188 D25 -0.00055 0.00000 0.00000 -0.00072 -0.00072 -0.00127 D26 2.02709 -0.00003 0.00000 0.00054 0.00054 2.02763 D27 -2.18522 -0.00003 0.00000 0.00053 0.00053 -2.18469 D28 -0.24983 -0.00003 0.00000 0.00045 0.00045 -0.24938 D29 -2.02565 0.00003 0.00000 0.00096 0.00096 -2.02468 D30 0.25189 0.00002 0.00000 0.00127 0.00127 0.25317 D31 2.18707 0.00002 0.00000 0.00113 0.00113 2.18820 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002715 0.001800 NO RMS Displacement 0.000682 0.001200 YES Predicted change in Energy=-1.352151D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664763 0.074298 1.191530 2 1 0 1.183588 0.307657 2.103032 3 6 0 -0.728616 0.027548 1.217743 4 1 0 -1.227350 0.226657 2.148381 5 6 0 1.357078 0.100546 0.009573 6 1 0 2.418298 0.267576 0.012963 7 6 0 -1.465035 0.006283 0.062647 8 1 0 -2.534202 0.101630 0.106008 9 6 0 -0.821546 1.883602 -0.908321 10 6 0 0.553339 1.928614 -0.935955 11 1 0 -1.364556 1.631017 -1.799569 12 1 0 1.082222 2.556154 -0.248161 13 1 0 -1.362014 2.475405 -0.198197 14 1 0 1.075357 1.709773 -1.848419 15 1 0 0.988842 -0.415559 -0.853366 16 1 0 -1.095513 -0.484438 -0.814447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074463 0.000000 3 C 1.394409 2.125728 0.000000 4 H 2.125763 2.412725 1.074462 0.000000 5 C 1.370041 2.110821 2.411456 3.357033 0.000000 6 H 2.121618 2.427860 3.378191 4.225214 1.074290 7 C 2.411440 3.356963 1.370041 2.110769 2.824186 8 H 3.378237 4.225224 2.121694 2.427917 3.892475 9 C 3.145167 3.946190 2.823778 3.500511 2.961119 10 C 2.824375 3.501451 3.145771 3.947232 2.209491 11 H 3.935503 4.845061 3.475587 4.192537 3.608688 12 H 2.899412 3.254861 3.438292 4.062523 2.484348 13 H 3.435765 4.058925 2.897945 3.252911 3.616156 14 H 3.476299 4.194235 3.935167 4.845255 2.474088 15 H 2.127579 3.049797 2.726811 3.786085 1.070807 16 H 2.726665 3.785948 2.127566 3.049817 2.652625 6 7 8 9 10 6 H 0.000000 7 C 3.892431 0.000000 8 H 4.956153 1.074286 0.000000 9 C 3.735893 2.209341 2.671607 0.000000 10 C 2.671622 2.960810 3.735836 1.375900 0.000000 11 H 4.410695 2.473400 2.708935 1.073769 2.124315 12 H 2.662869 3.617591 4.385049 2.124258 1.070787 13 H 4.382905 2.484999 2.664841 1.070800 2.124111 14 H 2.710750 3.606610 4.408495 2.124203 1.073771 15 H 1.805698 2.653026 3.687781 2.926887 2.385714 16 H 3.687411 1.070816 1.805696 2.385683 2.925115 11 12 13 14 15 11 H 0.000000 12 H 3.041294 0.000000 13 H 1.810357 2.446080 0.000000 14 H 2.441672 1.810313 3.041414 0.000000 15 H 3.259181 3.034151 3.783312 2.348329 0.000000 16 H 2.349043 3.782646 3.035039 3.255201 2.085857 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 1.293656 0.697218 0.291068 2 1 0 1.828963 1.206125 1.071409 3 6 0 1.293828 -0.697191 0.290550 4 1 0 1.829329 -1.206600 1.070428 5 6 0 0.427865 1.412305 -0.493832 6 1 0 0.356556 2.478226 -0.380583 7 6 0 0.427917 -1.411881 -0.494579 8 1 0 0.356931 -2.477927 -0.382345 9 6 0 -1.529311 -0.688186 0.231169 10 6 0 -1.530036 0.687713 0.229663 11 1 0 -2.037595 -1.222281 -0.549452 12 1 0 -1.424888 1.223987 1.150499 13 1 0 -1.422491 -1.222091 1.153204 14 1 0 -2.037985 1.219388 -0.552829 15 1 0 0.124167 1.043578 -1.452183 16 1 0 0.123500 -1.042279 -1.452374 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4463652 3.6240154 2.3549879 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5630391180 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 -0.000024 0.000058 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603208386 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0018 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 -0.000013008 -0.000025540 -0.000001175 2 1 0.000002756 0.000009255 -0.000005151 3 6 0.000005118 -0.000004647 -0.000000226 4 1 0.000002715 0.000001415 0.000001889 5 6 0.000037291 0.000035763 -0.000010189 6 1 0.000000299 -0.000009387 -0.000003306 7 6 -0.000019928 0.000038040 -0.000030715 8 1 -0.000000565 -0.000002247 0.000007841 9 6 -0.000042665 -0.000042177 0.000021452 10 6 0.000053626 -0.000051226 0.000006755 11 1 0.000010622 -0.000011692 0.000003049 12 1 -0.000019062 0.000007464 0.000013983 13 1 0.000001288 0.000014129 -0.000012538 14 1 -0.000002893 0.000012622 -0.000005605 15 1 0.000026342 0.000018413 0.000002502 16 1 -0.000041935 0.000009815 0.000011433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053626 RMS 0.000020812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050798 RMS 0.000021299 Search for a saddle point. Step number 29 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 15 16 20 21 22 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18780 0.00648 0.01969 0.02127 0.02184 Eigenvalues --- 0.02466 0.02674 0.03064 0.03878 0.04060 Eigenvalues --- 0.04423 0.04477 0.05002 0.06190 0.06730 Eigenvalues --- 0.08666 0.09157 0.11074 0.11203 0.12128 Eigenvalues --- 0.12633 0.13440 0.14389 0.14536 0.15289 Eigenvalues --- 0.18129 0.24550 0.36138 0.36899 0.37227 Eigenvalues --- 0.37753 0.37971 0.38272 0.40125 0.40360 Eigenvalues --- 0.40926 0.41132 0.41659 0.50339 0.52682 Eigenvalues --- 0.53945 0.82428 Eigenvectors required to have negative eigenvalues: A25 A26 R13 R16 R10 1 0.41285 0.41036 0.28429 0.27428 -0.23917 D16 D10 D8 D17 R5 1 -0.20962 -0.20888 0.20522 0.19494 -0.17278 RFO step: Lambda0=3.332559331D-08 Lambda=-1.15358905D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026253 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03044 0.00000 0.00000 0.00000 0.00000 2.03044 R2 2.63505 0.00003 0.00000 0.00005 0.00005 2.63510 R3 2.58900 0.00002 0.00000 -0.00007 -0.00007 2.58893 R4 2.03044 0.00000 0.00000 0.00001 0.00001 2.03044 R5 2.58900 0.00003 0.00000 -0.00006 -0.00006 2.58895 R6 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 R7 2.02353 -0.00001 0.00000 -0.00001 -0.00001 2.02352 R8 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 R9 2.02355 -0.00001 0.00000 -0.00003 -0.00003 2.02352 R10 2.60007 0.00005 0.00000 -0.00004 -0.00004 2.60003 R11 2.02913 -0.00001 0.00000 0.00000 0.00000 2.02913 R12 2.02352 0.00000 0.00000 0.00000 0.00000 2.02351 R13 4.50829 -0.00004 0.00000 0.00006 0.00006 4.50835 R14 2.02349 0.00000 0.00000 0.00000 0.00000 2.02350 R15 2.02913 0.00000 0.00000 -0.00001 -0.00001 2.02913 R16 4.50835 -0.00003 0.00000 -0.00008 -0.00008 4.50826 A1 2.06445 -0.00002 0.00000 -0.00004 -0.00004 2.06441 A2 2.07568 -0.00003 0.00000 -0.00009 -0.00009 2.07559 A3 2.11977 0.00004 0.00000 0.00011 0.00011 2.11988 A4 2.06451 -0.00003 0.00000 -0.00010 -0.00010 2.06441 A5 2.11974 0.00004 0.00000 0.00008 0.00008 2.11983 A6 2.07560 -0.00002 0.00000 0.00000 0.00000 2.07559 A7 2.09374 0.00002 0.00000 0.00005 0.00005 2.09379 A8 2.10858 0.00000 0.00000 0.00018 0.00018 2.10876 A9 2.00114 -0.00001 0.00000 -0.00017 -0.00017 2.00097 A10 2.09387 0.00001 0.00000 -0.00002 -0.00002 2.09385 A11 2.10855 -0.00002 0.00000 0.00010 0.00010 2.10865 A12 2.00113 0.00001 0.00000 -0.00005 -0.00005 2.00108 A13 2.09019 0.00001 0.00000 -0.00003 -0.00003 2.09016 A14 2.09393 -0.00002 0.00000 0.00007 0.00007 2.09401 A15 1.71936 0.00005 0.00000 0.00028 0.00028 1.71964 A16 2.00999 0.00001 0.00000 -0.00001 -0.00001 2.00998 A17 1.30891 -0.00002 0.00000 -0.00020 -0.00020 1.30870 A18 2.05390 -0.00002 0.00000 -0.00022 -0.00022 2.05367 A19 2.09420 -0.00003 0.00000 -0.00004 -0.00004 2.09415 A20 2.09001 0.00001 0.00000 0.00001 0.00001 2.09001 A21 1.72093 0.00004 0.00000 -0.00003 -0.00003 1.72091 A22 2.00993 0.00001 0.00000 0.00006 0.00006 2.00999 A23 2.05268 0.00000 0.00000 0.00001 0.00001 2.05269 A24 1.30820 -0.00001 0.00000 -0.00003 -0.00003 1.30818 A25 1.17785 -0.00001 0.00000 0.00020 0.00020 1.17805 A26 1.17773 -0.00003 0.00000 0.00006 0.00006 1.17780 D1 -0.00011 0.00000 0.00000 0.00011 0.00011 -0.00001 D2 2.90852 -0.00002 0.00000 0.00001 0.00001 2.90853 D3 -2.90899 0.00002 0.00000 0.00020 0.00020 -2.90878 D4 -0.00036 0.00001 0.00000 0.00011 0.00011 -0.00025 D5 0.09250 0.00000 0.00000 0.00015 0.00015 0.09265 D6 2.79353 0.00000 0.00000 0.00025 0.00025 2.79378 D7 2.99993 -0.00002 0.00000 0.00006 0.00005 2.99998 D8 -0.58224 -0.00003 0.00000 0.00016 0.00016 -0.58208 D9 -3.00013 0.00002 0.00000 0.00010 0.00010 -3.00003 D10 0.58180 0.00003 0.00000 0.00003 0.00003 0.58184 D11 -0.09294 0.00001 0.00000 -0.00001 -0.00001 -0.09295 D12 -2.79419 0.00001 0.00000 -0.00008 -0.00008 -2.79427 D13 1.76433 -0.00004 0.00000 -0.00022 -0.00022 1.76411 D14 -1.79591 -0.00004 0.00000 -0.00007 -0.00007 -1.79599 D15 -1.76387 0.00003 0.00000 0.00000 0.00000 -1.76387 D16 1.79612 0.00004 0.00000 -0.00007 -0.00007 1.79605 D17 2.67844 -0.00001 0.00000 0.00039 0.00039 2.67883 D18 -0.00122 0.00001 0.00000 0.00030 0.00030 -0.00092 D19 -1.35436 0.00000 0.00000 0.00035 0.00035 -1.35402 D20 -0.00118 0.00001 0.00000 0.00030 0.00030 -0.00088 D21 -2.68084 0.00002 0.00000 0.00021 0.00021 -2.68063 D22 2.24920 0.00001 0.00000 0.00026 0.00026 2.24946 D23 -2.25165 0.00000 0.00000 0.00031 0.00031 -2.25135 D24 1.35188 0.00001 0.00000 0.00022 0.00022 1.35210 D25 -0.00127 0.00001 0.00000 0.00027 0.00027 -0.00100 D26 2.02763 -0.00002 0.00000 -0.00043 -0.00043 2.02720 D27 -2.18469 -0.00002 0.00000 -0.00053 -0.00053 -2.18522 D28 -0.24938 -0.00002 0.00000 -0.00061 -0.00061 -0.24999 D29 -2.02468 0.00001 0.00000 -0.00006 -0.00006 -2.02474 D30 0.25317 0.00000 0.00000 -0.00013 -0.00013 0.25303 D31 2.18820 0.00001 0.00000 -0.00007 -0.00007 2.18813 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000727 0.001800 YES RMS Displacement 0.000263 0.001200 YES Predicted change in Energy=-4.101785D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0745 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3944 -DE/DX = 0.0 ! ! R3 R(1,5) 1.37 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0745 -DE/DX = 0.0 ! ! R5 R(3,7) 1.37 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0743 -DE/DX = 0.0 ! ! R7 R(5,15) 1.0708 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0743 -DE/DX = 0.0 ! ! R9 R(7,16) 1.0708 -DE/DX = 0.0 ! ! R10 R(9,10) 1.3759 -DE/DX = 0.0001 ! ! R11 R(9,11) 1.0738 -DE/DX = 0.0 ! ! R12 R(9,13) 1.0708 -DE/DX = 0.0 ! ! R13 R(9,16) 2.3857 -DE/DX = 0.0 ! ! R14 R(10,12) 1.0708 -DE/DX = 0.0 ! ! R15 R(10,14) 1.0738 -DE/DX = 0.0 ! ! R16 R(10,15) 2.3857 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.2843 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.9276 -DE/DX = 0.0 ! ! A3 A(3,1,5) 121.4538 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2876 -DE/DX = 0.0 ! ! A5 A(1,3,7) 121.4524 -DE/DX = 0.0 ! ! A6 A(4,3,7) 118.9228 -DE/DX = 0.0 ! ! A7 A(1,5,6) 119.9625 -DE/DX = 0.0 ! ! A8 A(1,5,15) 120.8129 -DE/DX = 0.0 ! ! A9 A(6,5,15) 114.6569 -DE/DX = 0.0 ! ! A10 A(3,7,8) 119.97 -DE/DX = 0.0 ! ! A11 A(3,7,16) 120.811 -DE/DX = 0.0 ! ! A12 A(8,7,16) 114.6563 -DE/DX = 0.0 ! ! A13 A(10,9,11) 119.7593 -DE/DX = 0.0 ! ! A14 A(10,9,13) 119.9735 -DE/DX = 0.0 ! ! A15 A(10,9,16) 98.512 -DE/DX = 0.0 ! ! A16 A(11,9,13) 115.1637 -DE/DX = 0.0 ! ! A17 A(11,9,16) 74.9949 -DE/DX = 0.0 ! ! A18 A(13,9,16) 117.6797 -DE/DX = 0.0 ! ! A19 A(9,10,12) 119.9886 -DE/DX = 0.0 ! ! A20 A(9,10,14) 119.7485 -DE/DX = 0.0 ! ! A21 A(9,10,15) 98.6021 -DE/DX = 0.0 ! ! A22 A(12,10,14) 115.1604 -DE/DX = 0.0 ! ! A23 A(12,10,15) 117.61 -DE/DX = 0.0 ! ! A24 A(14,10,15) 74.9545 -DE/DX = 0.0 ! ! A25 A(5,15,10) 67.4858 -DE/DX = 0.0 ! ! A26 A(7,16,9) 67.4791 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0064 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) 166.6457 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -166.6728 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) -0.0207 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 5.3001 -DE/DX = 0.0 ! ! D6 D(2,1,5,15) 160.0574 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) 171.8831 -DE/DX = 0.0 ! ! D8 D(3,1,5,15) -33.3596 -DE/DX = 0.0 ! ! D9 D(1,3,7,8) -171.8947 -DE/DX = 0.0 ! ! D10 D(1,3,7,16) 33.335 -DE/DX = 0.0 ! ! D11 D(4,3,7,8) -5.3251 -DE/DX = 0.0 ! ! D12 D(4,3,7,16) -160.0954 -DE/DX = 0.0 ! ! D13 D(1,5,15,10) 101.0884 -DE/DX = 0.0 ! ! D14 D(6,5,15,10) -102.8983 -DE/DX = 0.0 ! ! D15 D(3,7,16,9) -101.0622 -DE/DX = 0.0 ! ! D16 D(8,7,16,9) 102.9101 -DE/DX = 0.0 ! ! D17 D(11,9,10,12) 153.4633 -DE/DX = 0.0 ! ! D18 D(11,9,10,14) -0.0697 -DE/DX = 0.0 ! ! D19 D(11,9,10,15) -77.5993 -DE/DX = 0.0 ! ! D20 D(13,9,10,12) -0.0679 -DE/DX = 0.0 ! ! D21 D(13,9,10,14) -153.6009 -DE/DX = 0.0 ! ! D22 D(13,9,10,15) 128.8696 -DE/DX = 0.0 ! ! D23 D(16,9,10,12) -129.0102 -DE/DX = 0.0 ! ! D24 D(16,9,10,14) 77.4569 -DE/DX = 0.0 ! ! D25 D(16,9,10,15) -0.0727 -DE/DX = 0.0 ! ! D26 D(10,9,16,7) 116.1746 -DE/DX = 0.0 ! ! D27 D(11,9,16,7) -125.1736 -DE/DX = 0.0 ! ! D28 D(13,9,16,7) -14.2882 -DE/DX = 0.0 ! ! D29 D(9,10,15,5) -116.0058 -DE/DX = 0.0 ! ! D30 D(12,10,15,5) 14.5054 -DE/DX = 0.0 ! ! D31 D(14,10,15,5) 125.3747 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664763 0.074298 1.191530 2 1 0 1.183588 0.307657 2.103032 3 6 0 -0.728616 0.027548 1.217743 4 1 0 -1.227350 0.226657 2.148381 5 6 0 1.357078 0.100546 0.009573 6 1 0 2.418298 0.267576 0.012963 7 6 0 -1.465035 0.006283 0.062647 8 1 0 -2.534202 0.101630 0.106008 9 6 0 -0.821546 1.883602 -0.908321 10 6 0 0.553339 1.928614 -0.935955 11 1 0 -1.364556 1.631017 -1.799569 12 1 0 1.082222 2.556154 -0.248161 13 1 0 -1.362014 2.475405 -0.198197 14 1 0 1.075357 1.709773 -1.848419 15 1 0 0.988842 -0.415559 -0.853366 16 1 0 -1.095513 -0.484438 -0.814447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074463 0.000000 3 C 1.394409 2.125728 0.000000 4 H 2.125763 2.412725 1.074462 0.000000 5 C 1.370041 2.110821 2.411456 3.357033 0.000000 6 H 2.121618 2.427860 3.378191 4.225214 1.074290 7 C 2.411440 3.356963 1.370041 2.110769 2.824186 8 H 3.378237 4.225224 2.121694 2.427917 3.892475 9 C 3.145167 3.946190 2.823778 3.500511 2.961119 10 C 2.824375 3.501451 3.145771 3.947232 2.209491 11 H 3.935503 4.845061 3.475587 4.192537 3.608688 12 H 2.899412 3.254861 3.438292 4.062523 2.484348 13 H 3.435765 4.058925 2.897945 3.252911 3.616156 14 H 3.476299 4.194235 3.935167 4.845255 2.474088 15 H 2.127579 3.049797 2.726811 3.786085 1.070807 16 H 2.726665 3.785948 2.127566 3.049817 2.652625 6 7 8 9 10 6 H 0.000000 7 C 3.892431 0.000000 8 H 4.956153 1.074286 0.000000 9 C 3.735893 2.209341 2.671607 0.000000 10 C 2.671622 2.960810 3.735836 1.375900 0.000000 11 H 4.410695 2.473400 2.708935 1.073769 2.124315 12 H 2.662869 3.617591 4.385049 2.124258 1.070787 13 H 4.382905 2.484999 2.664841 1.070800 2.124111 14 H 2.710750 3.606610 4.408495 2.124203 1.073771 15 H 1.805698 2.653026 3.687781 2.926887 2.385714 16 H 3.687411 1.070816 1.805696 2.385683 2.925115 11 12 13 14 15 11 H 0.000000 12 H 3.041294 0.000000 13 H 1.810357 2.446080 0.000000 14 H 2.441672 1.810313 3.041414 0.000000 15 H 3.259181 3.034151 3.783312 2.348329 0.000000 16 H 2.349043 3.782646 3.035039 3.255201 2.085857 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 1.293656 0.697218 0.291068 2 1 0 1.828963 1.206125 1.071409 3 6 0 1.293828 -0.697191 0.290550 4 1 0 1.829329 -1.206600 1.070428 5 6 0 0.427865 1.412305 -0.493832 6 1 0 0.356556 2.478226 -0.380583 7 6 0 0.427917 -1.411881 -0.494579 8 1 0 0.356931 -2.477927 -0.382345 9 6 0 -1.529311 -0.688186 0.231169 10 6 0 -1.530036 0.687713 0.229663 11 1 0 -2.037595 -1.222281 -0.549452 12 1 0 -1.424888 1.223987 1.150499 13 1 0 -1.422491 -1.222091 1.153204 14 1 0 -2.037985 1.219388 -0.552829 15 1 0 0.124167 1.043578 -1.452183 16 1 0 0.123500 -1.042279 -1.452374 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4463652 3.6240154 2.3549879 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17187 -11.17140 -11.16237 -11.16213 -11.15594 Alpha occ. eigenvalues -- -11.15554 -1.09755 -1.01490 -0.97889 -0.84876 Alpha occ. eigenvalues -- -0.79317 -0.71236 -0.67582 -0.63967 -0.59517 Alpha occ. eigenvalues -- -0.56720 -0.56493 -0.51451 -0.50042 -0.48109 Alpha occ. eigenvalues -- -0.47759 -0.30291 -0.30087 Alpha virt. eigenvalues -- 0.14243 0.17295 0.26628 0.28093 0.31644 Alpha virt. eigenvalues -- 0.32855 0.33398 0.33555 0.35656 0.39607 Alpha virt. eigenvalues -- 0.39622 0.43802 0.44675 0.49569 0.53395 Alpha virt. eigenvalues -- 0.60228 0.66365 0.83955 0.88181 0.92838 Alpha virt. eigenvalues -- 0.97471 1.00368 1.00715 1.02726 1.06614 Alpha virt. eigenvalues -- 1.08577 1.08637 1.10665 1.12712 1.18703 Alpha virt. eigenvalues -- 1.20798 1.30187 1.31988 1.32446 1.33317 Alpha virt. eigenvalues -- 1.37294 1.38081 1.39958 1.42612 1.44089 Alpha virt. eigenvalues -- 1.47230 1.52626 1.57275 1.63115 1.67566 Alpha virt. eigenvalues -- 1.78629 1.88044 1.92907 2.21313 2.29910 Alpha virt. eigenvalues -- 2.77338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.237823 0.406077 0.426790 -0.038890 0.464783 -0.046098 2 H 0.406077 0.451111 -0.038901 -0.001631 -0.038961 -0.002544 3 C 0.426790 -0.038901 5.237836 0.406076 -0.101994 0.003349 4 H -0.038890 -0.001631 0.406076 0.451115 0.002420 -0.000044 5 C 0.464783 -0.038961 -0.101994 0.002420 5.308067 0.391039 6 H -0.046098 -0.002544 0.003349 -0.000044 0.391039 0.470309 7 C -0.101987 0.002420 0.464764 -0.038973 -0.029770 0.000195 8 H 0.003349 -0.000044 -0.046087 -0.002543 0.000196 -0.000001 9 C -0.023516 -0.000030 -0.028719 0.000678 -0.016156 0.000407 10 C -0.028676 0.000679 -0.023472 -0.000030 0.057260 -0.005145 11 H 0.000116 0.000001 0.000489 -0.000007 0.001091 -0.000009 12 H -0.003439 0.000067 0.000715 0.000006 -0.010080 -0.000223 13 H 0.000721 0.000006 -0.003435 0.000068 0.000841 -0.000011 14 H 0.000494 -0.000006 0.000116 0.000001 -0.010755 -0.000035 15 H -0.053677 0.001902 0.000361 0.000042 0.400323 -0.024163 16 H 0.000362 0.000042 -0.053678 0.001903 -0.000056 -0.000035 7 8 9 10 11 12 1 C -0.101987 0.003349 -0.023516 -0.028676 0.000116 -0.003439 2 H 0.002420 -0.000044 -0.000030 0.000679 0.000001 0.000067 3 C 0.464764 -0.046087 -0.028719 -0.023472 0.000489 0.000715 4 H -0.038973 -0.002543 0.000678 -0.000030 -0.000007 0.000006 5 C -0.029770 0.000196 -0.016156 0.057260 0.001091 -0.010080 6 H 0.000195 -0.000001 0.000407 -0.005145 -0.000009 -0.000223 7 C 5.308117 0.391033 0.057292 -0.016178 -0.010789 0.000843 8 H 0.391033 0.470288 -0.005144 0.000408 -0.000034 -0.000011 9 C 0.057292 -0.005144 5.343550 0.439374 0.392406 -0.046125 10 C -0.016178 0.000408 0.439374 5.343585 -0.049487 0.396637 11 H -0.010789 -0.000034 0.392406 -0.049487 0.478532 0.002161 12 H 0.000843 -0.000011 -0.046125 0.396637 0.002161 0.461697 13 H -0.010062 -0.000222 0.396603 -0.046149 -0.024571 -0.002517 14 H 0.001089 -0.000009 -0.049515 0.392389 -0.002415 -0.024585 15 H -0.000059 -0.000035 -0.004675 -0.018151 0.000159 0.000589 16 H 0.400327 -0.024162 -0.018167 -0.004694 -0.001611 0.000012 13 14 15 16 1 C 0.000721 0.000494 -0.053677 0.000362 2 H 0.000006 -0.000006 0.001902 0.000042 3 C -0.003435 0.000116 0.000361 -0.053678 4 H 0.000068 0.000001 0.000042 0.001903 5 C 0.000841 -0.010755 0.400323 -0.000056 6 H -0.000011 -0.000035 -0.024163 -0.000035 7 C -0.010062 0.001089 -0.000059 0.400327 8 H -0.000222 -0.000009 -0.000035 -0.024162 9 C 0.396603 -0.049515 -0.004675 -0.018167 10 C -0.046149 0.392389 -0.018151 -0.004694 11 H -0.024571 -0.002415 0.000159 -0.001611 12 H -0.002517 -0.024585 0.000589 0.000012 13 H 0.461757 0.002166 0.000012 0.000592 14 H 0.002166 0.478656 -0.001606 0.000162 15 H 0.000012 -0.001606 0.464879 0.004277 16 H 0.000592 0.000162 0.004277 0.464911 Mulliken charges: 1 1 C -0.244232 2 H 0.219814 3 C -0.244209 4 H 0.219811 5 C -0.418247 6 H 0.213006 7 C -0.418262 8 H 0.213018 9 C -0.438263 10 C -0.438351 11 H 0.213968 12 H 0.224253 13 H 0.224202 14 H 0.213854 15 H 0.229822 16 H 0.229817 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024418 3 C -0.024398 5 C 0.024581 7 C 0.024573 9 C -0.000093 10 C -0.000245 Electronic spatial extent (au): = 597.1760 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5718 Y= -0.0006 Z= -0.0646 Tot= 0.5754 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4367 YY= -35.8804 ZZ= -37.4491 XY= -0.0008 XZ= 3.1309 YZ= 0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8480 YY= 2.7083 ZZ= 1.1396 XY= -0.0008 XZ= 3.1309 YZ= 0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5943 YYY= -0.0030 ZZZ= -0.4229 XYY= -1.5821 XXY= -0.0060 XXZ= 2.4911 XZZ= -1.1394 YZZ= 0.0031 YYZ= 1.1561 XYZ= -0.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1313 YYYY= -301.7744 ZZZZ= -99.5807 XXXY= 0.0006 XXXZ= 20.6213 YYYX= -0.0059 YYYZ= 0.0239 ZZZX= 4.3653 ZZZY= -0.0094 XXYY= -119.1628 XXZZ= -80.2049 YYZZ= -69.6578 XXYZ= 0.0061 YYXZ= 5.4934 ZZXY= -0.0030 N-N= 2.275630391180D+02 E-N=-9.934265112498D+02 KE= 2.311841585444D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RHF|3-21G|C6H10|YHL211|14-Mar-2014| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Ca rd Required||0,1|C,0.6647631161,0.0742977946,1.191530404|H,1.183587950 8,0.3076569971,2.103032389|C,-0.7286155271,0.0275480825,1.2177429843|H ,-1.2273503661,0.2266571309,2.1483811593|C,1.3570780857,0.1005458295,0 .0095734283|H,2.4182980704,0.2675758064,0.0129633935|C,-1.4650348543,0 .0062825921,0.0626468724|H,-2.5342024228,0.1016297399,0.1060084964|C,- 0.82154613,1.8836020357,-0.9083214937|C,0.5533393756,1.9286137237,-0.9 359547385|H,-1.3645556152,1.6310174736,-1.7995691271|H,1.0822224772,2. 5561538919,-0.2481605102|H,-1.3620137666,2.4754051869,-0.1981965957|H, 1.0753566333,1.7097726521,-1.8484186357|H,0.9888424624,-0.4155591422,- 0.8533664568|H,-1.0955133793,-0.4844381847,-0.8144466193||Version=EM64 W-G09RevD.01|State=1-A|HF=-231.6032084|RMSD=6.145e-009|RMSF=2.081e-005 |Dipole=-0.0081207,0.1325723,-0.183322|Quadrupole=2.0049276,-3.1452866 ,1.140359,0.2114683,-0.0846526,2.0587592|PG=C01 [X(C6H10)]||@ EDUCATION WITHOUT COMMON SENSE IS A LOAD OF BOOKS ON THE BACK OF AN ASS. Job cpu time: 0 days 0 hours 1 minutes 1.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 14 15:23:06 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G 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=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6647631161,0.0742977946,1.191530404 H,0,1.1835879508,0.3076569971,2.103032389 C,0,-0.7286155271,0.0275480825,1.2177429843 H,0,-1.2273503661,0.2266571309,2.1483811593 C,0,1.3570780857,0.1005458295,0.0095734283 H,0,2.4182980704,0.2675758064,0.0129633935 C,0,-1.4650348543,0.0062825921,0.0626468724 H,0,-2.5342024228,0.1016297399,0.1060084964 C,0,-0.82154613,1.8836020357,-0.9083214937 C,0,0.5533393756,1.9286137237,-0.9359547385 H,0,-1.3645556152,1.6310174736,-1.7995691271 H,0,1.0822224772,2.5561538919,-0.2481605102 H,0,-1.3620137666,2.4754051869,-0.1981965957 H,0,1.0753566333,1.7097726521,-1.8484186357 H,0,0.9888424624,-0.4155591422,-0.8533664568 H,0,-1.0955133793,-0.4844381847,-0.8144466193 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0745 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3944 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.37 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0745 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.37 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0743 calculate D2E/DX2 analytically ! ! R7 R(5,15) 1.0708 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(7,16) 1.0708 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.3759 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0738 calculate D2E/DX2 analytically ! ! R12 R(9,13) 1.0708 calculate D2E/DX2 analytically ! ! R13 R(9,16) 2.3857 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.0708 calculate D2E/DX2 analytically ! ! R15 R(10,14) 1.0738 calculate D2E/DX2 analytically ! ! R16 R(10,15) 2.3857 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.2843 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.9276 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 121.4538 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.2876 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 121.4524 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 118.9228 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 119.9625 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 120.8129 calculate D2E/DX2 analytically ! ! A9 A(6,5,15) 114.6569 calculate D2E/DX2 analytically ! ! A10 A(3,7,8) 119.97 calculate D2E/DX2 analytically ! ! A11 A(3,7,16) 120.811 calculate D2E/DX2 analytically ! ! A12 A(8,7,16) 114.6563 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 119.7593 calculate D2E/DX2 analytically ! ! A14 A(10,9,13) 119.9735 calculate D2E/DX2 analytically ! ! A15 A(10,9,16) 98.512 calculate D2E/DX2 analytically ! ! A16 A(11,9,13) 115.1637 calculate D2E/DX2 analytically ! ! A17 A(11,9,16) 74.9949 calculate D2E/DX2 analytically ! ! A18 A(13,9,16) 117.6797 calculate D2E/DX2 analytically ! ! A19 A(9,10,12) 119.9886 calculate D2E/DX2 analytically ! ! A20 A(9,10,14) 119.7485 calculate D2E/DX2 analytically ! ! A21 A(9,10,15) 98.6021 calculate D2E/DX2 analytically ! ! A22 A(12,10,14) 115.1604 calculate D2E/DX2 analytically ! ! A23 A(12,10,15) 117.61 calculate D2E/DX2 analytically ! ! A24 A(14,10,15) 74.9545 calculate D2E/DX2 analytically ! ! A25 A(5,15,10) 67.4858 calculate D2E/DX2 analytically ! ! A26 A(7,16,9) 67.4791 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0064 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) 166.6457 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -166.6728 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) -0.0207 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 5.3001 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,15) 160.0574 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,6) 171.8831 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,15) -33.3596 calculate D2E/DX2 analytically ! ! D9 D(1,3,7,8) -171.8947 calculate D2E/DX2 analytically ! ! D10 D(1,3,7,16) 33.335 calculate D2E/DX2 analytically ! ! D11 D(4,3,7,8) -5.3251 calculate D2E/DX2 analytically ! ! D12 D(4,3,7,16) -160.0954 calculate D2E/DX2 analytically ! ! D13 D(1,5,15,10) 101.0884 calculate D2E/DX2 analytically ! ! D14 D(6,5,15,10) -102.8983 calculate D2E/DX2 analytically ! ! D15 D(3,7,16,9) -101.0622 calculate D2E/DX2 analytically ! ! D16 D(8,7,16,9) 102.9101 calculate D2E/DX2 analytically ! ! D17 D(11,9,10,12) 153.4633 calculate D2E/DX2 analytically ! ! D18 D(11,9,10,14) -0.0697 calculate D2E/DX2 analytically ! ! D19 D(11,9,10,15) -77.5993 calculate D2E/DX2 analytically ! ! D20 D(13,9,10,12) -0.0679 calculate D2E/DX2 analytically ! ! D21 D(13,9,10,14) -153.6009 calculate D2E/DX2 analytically ! ! D22 D(13,9,10,15) 128.8696 calculate D2E/DX2 analytically ! ! D23 D(16,9,10,12) -129.0102 calculate D2E/DX2 analytically ! ! D24 D(16,9,10,14) 77.4569 calculate D2E/DX2 analytically ! ! D25 D(16,9,10,15) -0.0727 calculate D2E/DX2 analytically ! ! D26 D(10,9,16,7) 116.1746 calculate D2E/DX2 analytically ! ! D27 D(11,9,16,7) -125.1736 calculate D2E/DX2 analytically ! ! D28 D(13,9,16,7) -14.2882 calculate D2E/DX2 analytically ! ! D29 D(9,10,15,5) -116.0058 calculate D2E/DX2 analytically ! ! D30 D(12,10,15,5) 14.5054 calculate D2E/DX2 analytically ! ! D31 D(14,10,15,5) 125.3747 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664763 0.074298 1.191530 2 1 0 1.183588 0.307657 2.103032 3 6 0 -0.728616 0.027548 1.217743 4 1 0 -1.227350 0.226657 2.148381 5 6 0 1.357078 0.100546 0.009573 6 1 0 2.418298 0.267576 0.012963 7 6 0 -1.465035 0.006283 0.062647 8 1 0 -2.534202 0.101630 0.106008 9 6 0 -0.821546 1.883602 -0.908321 10 6 0 0.553339 1.928614 -0.935955 11 1 0 -1.364556 1.631017 -1.799569 12 1 0 1.082222 2.556154 -0.248161 13 1 0 -1.362014 2.475405 -0.198197 14 1 0 1.075357 1.709773 -1.848419 15 1 0 0.988842 -0.415559 -0.853366 16 1 0 -1.095513 -0.484438 -0.814447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074463 0.000000 3 C 1.394409 2.125728 0.000000 4 H 2.125763 2.412725 1.074462 0.000000 5 C 1.370041 2.110821 2.411456 3.357033 0.000000 6 H 2.121618 2.427860 3.378191 4.225214 1.074290 7 C 2.411440 3.356963 1.370041 2.110769 2.824186 8 H 3.378237 4.225224 2.121694 2.427917 3.892475 9 C 3.145167 3.946190 2.823778 3.500511 2.961119 10 C 2.824375 3.501451 3.145771 3.947232 2.209491 11 H 3.935503 4.845061 3.475587 4.192537 3.608688 12 H 2.899412 3.254861 3.438292 4.062523 2.484348 13 H 3.435765 4.058925 2.897945 3.252911 3.616156 14 H 3.476299 4.194235 3.935167 4.845255 2.474088 15 H 2.127579 3.049797 2.726811 3.786085 1.070807 16 H 2.726665 3.785948 2.127566 3.049817 2.652625 6 7 8 9 10 6 H 0.000000 7 C 3.892431 0.000000 8 H 4.956153 1.074286 0.000000 9 C 3.735893 2.209341 2.671607 0.000000 10 C 2.671622 2.960810 3.735836 1.375900 0.000000 11 H 4.410695 2.473400 2.708935 1.073769 2.124315 12 H 2.662869 3.617591 4.385049 2.124258 1.070787 13 H 4.382905 2.484999 2.664841 1.070800 2.124111 14 H 2.710750 3.606610 4.408495 2.124203 1.073771 15 H 1.805698 2.653026 3.687781 2.926887 2.385714 16 H 3.687411 1.070816 1.805696 2.385683 2.925115 11 12 13 14 15 11 H 0.000000 12 H 3.041294 0.000000 13 H 1.810357 2.446080 0.000000 14 H 2.441672 1.810313 3.041414 0.000000 15 H 3.259181 3.034151 3.783312 2.348329 0.000000 16 H 2.349043 3.782646 3.035039 3.255201 2.085857 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 1.293656 0.697218 0.291068 2 1 0 1.828963 1.206125 1.071409 3 6 0 1.293828 -0.697191 0.290550 4 1 0 1.829329 -1.206600 1.070428 5 6 0 0.427865 1.412305 -0.493832 6 1 0 0.356556 2.478226 -0.380583 7 6 0 0.427917 -1.411881 -0.494579 8 1 0 0.356931 -2.477927 -0.382345 9 6 0 -1.529311 -0.688186 0.231169 10 6 0 -1.530036 0.687713 0.229663 11 1 0 -2.037595 -1.222281 -0.549452 12 1 0 -1.424888 1.223987 1.150499 13 1 0 -1.422491 -1.222091 1.153204 14 1 0 -2.037985 1.219388 -0.552829 15 1 0 0.124167 1.043578 -1.452183 16 1 0 0.123500 -1.042279 -1.452374 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4463652 3.6240154 2.3549879 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5630391180 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry.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=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603208386 A.U. after 1 cycles NFock= 1 Conv=0.64D-09 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4699981. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.90D+01 3.38D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.86D+00 4.55D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.91D-01 1.33D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 4.10D-03 3.07D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.70D-04 5.86D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 3.01D-05 2.15D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 2.48D-06 5.85D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.98D-08 4.07D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.58D-09 1.28D-05. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.46D-10 2.12D-06. 2 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.31D-12 3.02D-07. 1 vectors produced by pass 11 Test12= 3.91D-14 3.33D-08 XBig12= 3.00D-14 3.57D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 33 with 3 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.60D+00 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=4700349. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.52D-02 9.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-03 1.34D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-05 1.19D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-07 7.78D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.93D-10 4.22D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-12 2.58D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 300 with 51 vectors. Isotropic polarizability for W= 0.000000 61.68 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17187 -11.17140 -11.16237 -11.16213 -11.15594 Alpha occ. eigenvalues -- -11.15554 -1.09755 -1.01490 -0.97889 -0.84876 Alpha occ. eigenvalues -- -0.79317 -0.71236 -0.67582 -0.63967 -0.59517 Alpha occ. eigenvalues -- -0.56720 -0.56493 -0.51451 -0.50042 -0.48109 Alpha occ. eigenvalues -- -0.47759 -0.30291 -0.30087 Alpha virt. eigenvalues -- 0.14243 0.17295 0.26628 0.28093 0.31644 Alpha virt. eigenvalues -- 0.32855 0.33398 0.33555 0.35656 0.39607 Alpha virt. eigenvalues -- 0.39622 0.43802 0.44675 0.49569 0.53395 Alpha virt. eigenvalues -- 0.60228 0.66365 0.83955 0.88181 0.92838 Alpha virt. eigenvalues -- 0.97471 1.00368 1.00715 1.02726 1.06614 Alpha virt. eigenvalues -- 1.08577 1.08637 1.10665 1.12712 1.18703 Alpha virt. eigenvalues -- 1.20798 1.30187 1.31988 1.32446 1.33317 Alpha virt. eigenvalues -- 1.37294 1.38081 1.39958 1.42612 1.44089 Alpha virt. eigenvalues -- 1.47230 1.52626 1.57275 1.63115 1.67566 Alpha virt. eigenvalues -- 1.78629 1.88044 1.92907 2.21313 2.29910 Alpha virt. eigenvalues -- 2.77338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.237823 0.406077 0.426790 -0.038890 0.464783 -0.046098 2 H 0.406077 0.451111 -0.038901 -0.001631 -0.038961 -0.002544 3 C 0.426790 -0.038901 5.237836 0.406076 -0.101994 0.003349 4 H -0.038890 -0.001631 0.406076 0.451115 0.002420 -0.000044 5 C 0.464783 -0.038961 -0.101994 0.002420 5.308067 0.391039 6 H -0.046098 -0.002544 0.003349 -0.000044 0.391039 0.470309 7 C -0.101987 0.002420 0.464764 -0.038973 -0.029770 0.000195 8 H 0.003349 -0.000044 -0.046087 -0.002543 0.000196 -0.000001 9 C -0.023516 -0.000030 -0.028719 0.000678 -0.016156 0.000407 10 C -0.028676 0.000679 -0.023472 -0.000030 0.057260 -0.005145 11 H 0.000116 0.000001 0.000489 -0.000007 0.001091 -0.000009 12 H -0.003439 0.000067 0.000715 0.000006 -0.010080 -0.000223 13 H 0.000721 0.000006 -0.003435 0.000068 0.000841 -0.000011 14 H 0.000494 -0.000006 0.000116 0.000001 -0.010755 -0.000035 15 H -0.053677 0.001902 0.000361 0.000042 0.400323 -0.024163 16 H 0.000362 0.000042 -0.053678 0.001903 -0.000056 -0.000035 7 8 9 10 11 12 1 C -0.101987 0.003349 -0.023516 -0.028676 0.000116 -0.003439 2 H 0.002420 -0.000044 -0.000030 0.000679 0.000001 0.000067 3 C 0.464764 -0.046087 -0.028719 -0.023472 0.000489 0.000715 4 H -0.038973 -0.002543 0.000678 -0.000030 -0.000007 0.000006 5 C -0.029770 0.000196 -0.016156 0.057260 0.001091 -0.010080 6 H 0.000195 -0.000001 0.000407 -0.005145 -0.000009 -0.000223 7 C 5.308117 0.391033 0.057292 -0.016178 -0.010789 0.000843 8 H 0.391033 0.470288 -0.005144 0.000408 -0.000034 -0.000011 9 C 0.057292 -0.005144 5.343550 0.439374 0.392406 -0.046125 10 C -0.016178 0.000408 0.439374 5.343585 -0.049487 0.396637 11 H -0.010789 -0.000034 0.392406 -0.049487 0.478532 0.002161 12 H 0.000843 -0.000011 -0.046125 0.396637 0.002161 0.461697 13 H -0.010062 -0.000222 0.396603 -0.046149 -0.024571 -0.002517 14 H 0.001089 -0.000009 -0.049515 0.392389 -0.002415 -0.024585 15 H -0.000059 -0.000035 -0.004675 -0.018151 0.000159 0.000589 16 H 0.400327 -0.024162 -0.018167 -0.004694 -0.001611 0.000012 13 14 15 16 1 C 0.000721 0.000494 -0.053677 0.000362 2 H 0.000006 -0.000006 0.001902 0.000042 3 C -0.003435 0.000116 0.000361 -0.053678 4 H 0.000068 0.000001 0.000042 0.001903 5 C 0.000841 -0.010755 0.400323 -0.000056 6 H -0.000011 -0.000035 -0.024163 -0.000035 7 C -0.010062 0.001089 -0.000059 0.400327 8 H -0.000222 -0.000009 -0.000035 -0.024162 9 C 0.396603 -0.049515 -0.004675 -0.018167 10 C -0.046149 0.392389 -0.018151 -0.004694 11 H -0.024571 -0.002415 0.000159 -0.001611 12 H -0.002517 -0.024585 0.000589 0.000012 13 H 0.461757 0.002166 0.000012 0.000592 14 H 0.002166 0.478656 -0.001606 0.000162 15 H 0.000012 -0.001606 0.464879 0.004277 16 H 0.000592 0.000162 0.004277 0.464911 Mulliken charges: 1 1 C -0.244232 2 H 0.219814 3 C -0.244209 4 H 0.219811 5 C -0.418247 6 H 0.213006 7 C -0.418262 8 H 0.213018 9 C -0.438263 10 C -0.438351 11 H 0.213968 12 H 0.224253 13 H 0.224202 14 H 0.213854 15 H 0.229822 16 H 0.229817 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024418 3 C -0.024398 5 C 0.024581 7 C 0.024573 9 C -0.000093 10 C -0.000245 APT charges: 1 1 C -0.109198 2 H 0.029521 3 C -0.109153 4 H 0.029526 5 C 0.065805 6 H 0.016382 7 C 0.065713 8 H 0.016427 9 C -0.047911 10 C -0.048141 11 H 0.023982 12 H 0.009170 13 H 0.009008 14 H 0.023797 15 H 0.012572 16 H 0.012498 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.079677 3 C -0.079627 5 C 0.094759 7 C 0.094638 9 C -0.014920 10 C -0.015173 Electronic spatial extent (au): = 597.1760 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5718 Y= -0.0006 Z= -0.0646 Tot= 0.5754 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4367 YY= -35.8804 ZZ= -37.4491 XY= -0.0008 XZ= 3.1309 YZ= 0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8480 YY= 2.7083 ZZ= 1.1396 XY= -0.0008 XZ= 3.1309 YZ= 0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5943 YYY= -0.0030 ZZZ= -0.4229 XYY= -1.5821 XXY= -0.0060 XXZ= 2.4911 XZZ= -1.1394 YZZ= 0.0031 YYZ= 1.1561 XYZ= -0.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1313 YYYY= -301.7744 ZZZZ= -99.5807 XXXY= 0.0006 XXXZ= 20.6213 YYYX= -0.0059 YYYZ= 0.0239 ZZZX= 4.3653 ZZZY= -0.0094 XXYY= -119.1628 XXZZ= -80.2049 YYZZ= -69.6578 XXYZ= 0.0061 YYXZ= 5.4934 ZZXY= -0.0030 N-N= 2.275630391180D+02 E-N=-9.934265113264D+02 KE= 2.311841585701D+02 Exact polarizability: 65.874 -0.006 73.824 7.840 0.002 45.333 Approx polarizability: 63.470 -0.009 72.901 9.110 -0.001 42.215 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 --- -818.6398 -4.0208 -1.0742 0.0008 0.0008 0.0008 Low frequencies --- 4.1905 166.5934 284.3911 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.8798328 2.3430358 1.2187920 Diagonal vibrational hyperpolarizability: -62.8235210 0.0300691 -4.2493101 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 -- -818.6398 166.5933 284.3911 Red. masses -- 7.0089 2.0103 4.4054 Frc consts -- 2.7675 0.0329 0.2099 IR Inten -- 9.3001 0.6934 1.1448 Raman Activ -- 185.7519 0.1523 5.9151 Depolar (P) -- 0.4424 0.7499 0.7500 Depolar (U) -- 0.6134 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.10 -0.04 0.01 -0.02 0.05 0.12 0.05 -0.06 2 1 -0.12 0.00 0.09 0.00 -0.09 0.10 0.23 0.02 -0.11 3 6 -0.02 -0.10 -0.04 -0.01 -0.02 -0.05 -0.12 0.05 0.06 4 1 -0.12 0.00 0.09 0.00 -0.09 -0.10 -0.23 0.02 0.11 5 6 0.33 0.09 -0.08 0.05 0.04 0.06 0.24 0.15 -0.09 6 1 0.11 0.06 -0.02 0.05 0.03 0.14 0.35 0.16 -0.11 7 6 0.33 -0.09 -0.08 -0.05 0.04 -0.06 -0.24 0.15 0.09 8 1 0.11 -0.06 -0.02 -0.05 0.03 -0.14 -0.35 0.16 0.11 9 6 -0.32 0.14 0.11 0.07 -0.02 0.17 0.06 -0.19 -0.07 10 6 -0.32 -0.14 0.11 -0.07 -0.02 -0.17 -0.06 -0.19 0.07 11 1 0.20 -0.04 -0.09 0.04 -0.27 0.36 0.03 -0.13 -0.11 12 1 0.20 0.02 -0.05 -0.21 0.23 -0.30 0.04 -0.26 0.09 13 1 0.19 -0.02 -0.05 0.21 0.23 0.30 -0.04 -0.26 -0.09 14 1 0.20 0.04 -0.09 -0.04 -0.27 -0.36 -0.03 -0.13 0.11 15 1 -0.24 -0.08 0.18 0.10 0.12 0.02 0.06 0.12 -0.02 16 1 -0.24 0.08 0.18 -0.10 0.12 -0.02 -0.06 0.12 0.02 4 5 6 A A A Frequencies -- 324.5770 427.4881 476.4709 Red. masses -- 2.7572 2.5596 2.6371 Frc consts -- 0.1711 0.2756 0.3527 IR Inten -- 0.5623 0.2520 2.9862 Raman Activ -- 10.2553 8.2484 7.0917 Depolar (P) -- 0.6214 0.7171 0.7500 Depolar (U) -- 0.7665 0.8352 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 -0.09 -0.10 0.00 -0.06 -0.05 0.05 0.07 2 1 0.37 -0.03 -0.22 -0.16 -0.12 0.07 -0.21 0.02 0.21 3 6 0.16 0.00 -0.09 -0.10 0.00 -0.06 0.05 0.05 -0.07 4 1 0.37 0.03 -0.22 -0.16 0.12 0.07 0.21 0.02 -0.21 5 6 -0.04 0.04 0.16 0.01 0.22 0.03 0.04 0.03 -0.03 6 1 -0.03 0.03 0.27 0.04 0.20 0.34 -0.14 0.01 0.05 7 6 -0.04 -0.04 0.16 0.01 -0.22 0.03 -0.04 0.03 0.03 8 1 -0.03 -0.03 0.27 0.04 -0.20 0.34 0.14 0.01 -0.05 9 6 -0.11 0.00 -0.07 0.08 0.00 -0.01 -0.22 -0.08 0.06 10 6 -0.11 0.00 -0.07 0.08 0.00 -0.01 0.22 -0.08 -0.06 11 1 0.00 0.00 -0.15 0.05 0.01 0.01 -0.29 -0.01 0.05 12 1 -0.27 0.00 -0.05 0.09 -0.01 -0.01 0.33 -0.07 -0.09 13 1 -0.27 0.00 -0.05 0.09 0.01 -0.01 -0.33 -0.07 0.09 14 1 0.00 0.00 -0.15 0.05 -0.01 0.01 0.29 -0.01 -0.05 15 1 -0.14 0.14 0.15 0.00 0.47 -0.06 0.30 0.05 -0.13 16 1 -0.13 -0.14 0.15 0.00 -0.47 -0.06 -0.30 0.05 0.13 7 8 9 A A A Frequencies -- 567.4968 668.9308 730.7653 Red. masses -- 2.6452 2.0083 1.1031 Frc consts -- 0.5019 0.5295 0.3471 IR Inten -- 0.5562 0.2288 4.0922 Raman Activ -- 6.5112 1.1949 15.1611 Depolar (P) -- 0.7500 0.7500 0.5987 Depolar (U) -- 0.8571 0.8571 0.7490 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.14 0.11 0.11 0.10 -0.02 0.00 -0.02 2 1 -0.37 -0.05 0.34 0.24 0.02 0.07 -0.04 0.00 -0.01 3 6 0.13 0.00 -0.14 -0.11 0.11 -0.10 -0.02 0.00 -0.02 4 1 0.37 -0.05 -0.34 -0.24 0.02 -0.07 -0.04 0.00 -0.01 5 6 0.09 -0.02 -0.09 0.02 -0.07 0.07 0.00 0.00 -0.01 6 1 -0.01 -0.03 -0.15 -0.11 -0.04 -0.33 0.00 0.00 -0.06 7 6 -0.09 -0.02 0.09 -0.02 -0.07 -0.07 0.00 0.00 -0.01 8 1 0.01 -0.03 0.15 0.11 -0.04 0.33 0.00 0.00 -0.05 9 6 0.12 0.04 -0.06 0.00 0.00 0.00 0.03 0.01 0.05 10 6 -0.12 0.04 0.06 0.00 0.00 0.00 0.03 -0.01 0.05 11 1 0.14 0.05 -0.08 -0.03 -0.01 0.03 0.45 0.09 -0.27 12 1 -0.09 0.00 0.08 -0.03 0.00 0.00 -0.43 0.09 0.05 13 1 0.09 0.00 -0.08 0.03 0.00 0.00 -0.43 -0.09 0.05 14 1 -0.14 0.05 0.08 0.03 -0.01 -0.03 0.45 -0.09 -0.27 15 1 0.28 -0.14 -0.10 0.06 -0.47 0.22 -0.05 -0.05 0.02 16 1 -0.28 -0.14 0.10 -0.06 -0.47 -0.22 -0.05 0.05 0.02 10 11 12 A A A Frequencies -- 789.7045 867.8974 896.4387 Red. masses -- 1.2068 1.2975 1.4423 Frc consts -- 0.4434 0.5758 0.6829 IR Inten -- 45.8616 0.7293 1.1308 Raman Activ -- 9.6448 107.5814 4.5581 Depolar (P) -- 0.6658 0.2149 0.7500 Depolar (U) -- 0.7994 0.3537 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.04 -0.04 0.04 -0.01 -0.11 -0.03 0.05 2 1 0.37 0.04 -0.29 0.04 0.04 -0.07 0.09 0.01 -0.12 3 6 -0.06 0.01 0.04 -0.04 -0.04 -0.01 0.11 -0.03 -0.05 4 1 0.37 -0.04 -0.29 0.04 -0.04 -0.07 -0.09 0.01 0.12 5 6 0.01 0.05 0.00 -0.02 -0.02 0.05 -0.02 0.04 0.02 6 1 0.36 0.11 -0.29 -0.24 -0.04 0.04 0.44 0.11 -0.32 7 6 0.01 -0.05 0.00 -0.02 0.02 0.05 0.02 0.04 -0.02 8 1 0.36 -0.11 -0.29 -0.24 0.04 0.04 -0.44 0.11 0.32 9 6 0.01 -0.01 -0.01 0.05 0.06 -0.04 -0.04 -0.02 0.01 10 6 0.01 0.01 -0.01 0.05 -0.06 -0.04 0.04 -0.02 -0.01 11 1 -0.06 0.01 0.02 0.27 -0.09 -0.07 -0.11 -0.01 0.05 12 1 -0.02 0.00 0.00 0.38 -0.06 -0.09 -0.01 0.02 -0.03 13 1 -0.02 0.00 0.00 0.38 0.06 -0.09 0.01 0.02 0.03 14 1 -0.06 -0.01 0.02 0.27 0.09 -0.07 0.11 -0.02 -0.05 15 1 -0.14 -0.09 0.11 -0.32 -0.17 0.21 -0.29 -0.13 0.18 16 1 -0.14 0.09 0.11 -0.32 0.17 0.21 0.29 -0.13 -0.18 13 14 15 A A A Frequencies -- 966.5546 1045.3768 1090.3338 Red. masses -- 1.0262 1.7369 1.2145 Frc consts -- 0.5648 1.1183 0.8507 IR Inten -- 0.4583 16.8830 18.7361 Raman Activ -- 7.3776 11.2739 6.5161 Depolar (P) -- 0.6249 0.0496 0.1013 Depolar (U) -- 0.7692 0.0946 0.1840 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.07 0.10 0.01 0.02 -0.03 -0.06 2 1 0.02 0.01 -0.01 -0.07 0.01 0.18 -0.35 -0.14 0.26 3 6 0.00 -0.01 0.00 0.07 -0.10 0.01 0.02 0.03 -0.06 4 1 0.02 -0.01 -0.01 -0.07 -0.01 0.18 -0.35 0.14 0.26 5 6 0.00 0.00 0.00 -0.04 0.13 0.00 -0.01 -0.02 0.06 6 1 -0.06 -0.01 0.02 -0.33 0.15 -0.42 0.38 0.03 -0.18 7 6 0.00 0.00 0.00 -0.04 -0.13 0.00 -0.01 0.02 0.06 8 1 -0.06 0.01 0.02 -0.33 -0.15 -0.42 0.39 -0.03 -0.18 9 6 0.01 0.01 0.02 0.01 -0.01 -0.01 0.01 0.00 -0.02 10 6 0.01 -0.01 0.02 0.01 0.01 -0.01 0.01 0.00 -0.02 11 1 -0.18 0.43 -0.15 -0.10 0.01 0.05 -0.08 0.03 0.02 12 1 0.09 0.42 -0.25 -0.10 -0.04 0.04 0.00 0.00 -0.01 13 1 0.09 -0.42 -0.25 -0.10 0.04 0.04 0.00 0.00 -0.01 14 1 -0.18 -0.43 -0.15 -0.10 -0.01 0.05 -0.07 -0.02 0.02 15 1 -0.04 -0.01 0.02 0.10 -0.27 0.10 -0.23 -0.10 0.17 16 1 -0.04 0.01 0.02 0.10 0.27 0.10 -0.23 0.10 0.17 16 17 18 A A A Frequencies -- 1097.9068 1115.9358 1145.8912 Red. masses -- 1.1648 1.1517 1.2006 Frc consts -- 0.8272 0.8450 0.9288 IR Inten -- 15.9793 0.6394 12.5436 Raman Activ -- 1.8845 0.4164 0.8665 Depolar (P) -- 0.7499 0.7499 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.03 0.00 0.04 -0.06 0.00 0.06 2 1 -0.03 0.04 -0.02 0.20 0.02 -0.14 0.43 0.09 -0.34 3 6 0.02 0.00 0.00 0.03 0.00 -0.04 0.06 0.00 -0.06 4 1 0.03 0.04 0.02 -0.20 0.02 0.14 -0.43 0.09 0.34 5 6 0.05 0.00 -0.02 0.01 0.00 0.00 0.01 -0.02 -0.02 6 1 -0.27 -0.04 0.16 -0.09 -0.02 0.08 -0.12 -0.04 0.14 7 6 -0.05 0.00 0.02 -0.01 0.00 0.00 -0.01 -0.02 0.02 8 1 0.27 -0.04 -0.16 0.09 -0.02 -0.08 0.12 -0.04 -0.14 9 6 0.05 -0.01 -0.04 0.04 0.00 0.05 -0.02 0.01 -0.02 10 6 -0.05 -0.01 0.04 -0.04 0.00 -0.05 0.02 0.01 0.02 11 1 -0.44 0.08 0.21 0.28 0.07 -0.16 -0.08 -0.02 0.04 12 1 0.12 0.11 -0.06 0.54 0.00 -0.12 -0.25 -0.01 0.07 13 1 -0.12 0.11 0.06 -0.54 0.00 0.12 0.25 -0.01 -0.07 14 1 0.44 0.08 -0.21 -0.28 0.07 0.16 0.08 -0.02 -0.04 15 1 -0.30 -0.07 0.13 -0.06 0.00 0.02 0.20 0.09 -0.13 16 1 0.30 -0.07 -0.14 0.06 0.00 -0.02 -0.20 0.09 0.13 19 20 21 A A A Frequencies -- 1176.3415 1176.6532 1213.4064 Red. masses -- 1.3094 1.1848 1.4723 Frc consts -- 1.0675 0.9665 1.2772 IR Inten -- 1.4214 58.3897 1.0166 Raman Activ -- 0.7739 1.2832 12.8880 Depolar (P) -- 0.7413 0.5384 0.1318 Depolar (U) -- 0.8514 0.7000 0.2329 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.01 0.02 0.02 0.07 0.08 0.05 2 1 0.03 0.01 -0.03 -0.05 0.14 -0.02 -0.17 0.46 -0.02 3 6 -0.01 0.02 0.01 0.00 -0.01 0.03 0.07 -0.08 0.05 4 1 -0.02 0.05 0.04 -0.05 -0.14 -0.01 -0.17 -0.46 -0.02 5 6 -0.07 -0.02 0.04 0.04 -0.01 -0.04 -0.07 0.01 -0.04 6 1 0.30 0.03 -0.13 -0.09 -0.04 0.16 0.28 0.04 0.01 7 6 0.06 -0.02 -0.03 0.06 0.00 -0.05 -0.07 -0.01 -0.04 8 1 -0.26 0.02 0.07 -0.17 0.05 0.18 0.28 -0.04 0.01 9 6 0.07 -0.02 -0.03 0.06 0.01 -0.03 -0.02 -0.01 0.01 10 6 -0.08 -0.02 0.03 0.04 -0.01 -0.02 -0.02 0.01 0.01 11 1 -0.27 0.09 0.11 -0.32 0.12 0.13 0.14 -0.06 -0.06 12 1 0.30 0.09 -0.08 -0.27 -0.13 0.09 0.12 0.06 -0.05 13 1 -0.21 0.05 0.05 -0.34 0.15 0.11 0.12 -0.06 -0.04 14 1 0.36 0.12 -0.15 -0.23 -0.09 0.10 0.14 0.06 -0.06 15 1 0.45 0.08 -0.17 -0.37 0.04 0.08 -0.17 0.26 -0.11 16 1 -0.32 0.09 0.14 -0.48 -0.01 0.13 -0.17 -0.26 -0.11 22 23 24 A A A Frequencies -- 1230.8932 1349.7792 1387.0423 Red. masses -- 1.5181 1.8532 1.5030 Frc consts -- 1.3552 1.9892 1.7037 IR Inten -- 0.4110 0.6849 0.0016 Raman Activ -- 5.5573 41.3967 1.6383 Depolar (P) -- 0.7500 0.1504 0.7499 Depolar (U) -- 0.8571 0.2615 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.08 0.03 -0.02 0.05 -0.03 -0.04 -0.01 -0.06 2 1 -0.15 0.34 -0.03 -0.06 0.20 -0.11 -0.15 0.24 -0.16 3 6 -0.01 0.08 -0.03 -0.02 -0.05 -0.03 0.04 -0.01 0.06 4 1 0.15 0.34 0.03 -0.06 -0.20 -0.11 0.15 0.24 0.16 5 6 0.04 -0.12 0.01 -0.02 -0.02 0.05 0.05 0.01 0.06 6 1 0.39 -0.13 0.31 0.15 0.00 -0.03 -0.06 0.00 0.02 7 6 -0.04 -0.12 -0.01 -0.02 0.02 0.05 -0.05 0.01 -0.06 8 1 -0.39 -0.13 -0.31 0.15 0.00 -0.03 0.06 0.00 -0.02 9 6 -0.01 0.00 0.01 0.02 0.17 0.00 0.03 0.00 0.10 10 6 0.01 0.00 -0.01 0.02 -0.17 0.00 -0.03 0.00 -0.10 11 1 0.04 -0.01 -0.02 -0.11 0.35 -0.02 -0.09 0.34 -0.07 12 1 -0.02 -0.01 0.00 -0.05 -0.36 0.09 -0.10 -0.36 0.13 13 1 0.02 -0.01 0.00 -0.05 0.36 0.09 0.10 -0.36 -0.12 14 1 -0.04 -0.01 0.02 -0.11 -0.35 -0.02 0.09 0.35 0.07 15 1 -0.21 0.18 -0.01 0.32 -0.01 -0.07 0.17 -0.21 0.11 16 1 0.21 0.18 0.01 0.32 0.01 -0.07 -0.17 -0.21 -0.11 25 26 27 A A A Frequencies -- 1401.3561 1438.5506 1597.4024 Red. masses -- 1.4781 1.5610 1.2302 Frc consts -- 1.7102 1.9032 1.8495 IR Inten -- 0.0235 0.4889 2.9604 Raman Activ -- 4.8278 5.4944 5.3724 Depolar (P) -- 0.7500 0.3058 0.7500 Depolar (U) -- 0.8571 0.4684 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.07 -0.06 0.04 -0.07 0.05 -0.06 0.06 2 1 0.16 -0.27 0.17 -0.21 0.44 -0.23 -0.13 0.37 -0.10 3 6 -0.04 0.01 -0.07 -0.06 -0.04 -0.07 -0.05 -0.06 -0.06 4 1 -0.16 -0.27 -0.17 -0.21 -0.44 -0.23 0.13 0.37 0.10 5 6 -0.05 -0.01 -0.07 0.06 -0.01 0.07 0.01 0.00 0.02 6 1 0.06 0.00 -0.01 -0.02 -0.03 0.08 -0.20 0.04 -0.38 7 6 0.05 -0.01 0.07 0.06 0.01 0.07 -0.01 0.00 -0.02 8 1 -0.06 0.00 0.01 -0.02 0.03 0.08 0.20 0.04 0.38 9 6 0.03 0.00 0.08 0.01 -0.09 0.00 0.00 0.00 0.00 10 6 -0.03 0.00 -0.08 0.01 0.09 -0.01 0.00 0.00 0.00 11 1 -0.17 0.33 -0.03 -0.07 -0.15 0.08 -0.01 0.00 0.01 12 1 -0.08 -0.30 0.10 -0.09 0.16 -0.02 0.01 -0.01 0.00 13 1 0.08 -0.30 -0.10 -0.09 -0.16 -0.02 -0.01 -0.01 0.00 14 1 0.17 0.33 0.02 -0.07 0.16 0.08 0.01 0.00 -0.01 15 1 -0.21 0.21 -0.11 0.22 -0.21 0.11 -0.10 0.34 -0.09 16 1 0.21 0.21 0.11 0.22 0.21 0.11 0.10 0.34 0.09 28 29 30 A A A Frequencies -- 1633.1711 1634.1261 1690.4978 Red. masses -- 1.1065 1.8261 1.2487 Frc consts -- 1.7389 2.8731 2.1025 IR Inten -- 2.7751 7.5450 3.7010 Raman Activ -- 4.4717 11.7750 12.2573 Depolar (P) -- 0.7500 0.4583 0.5185 Depolar (U) -- 0.8571 0.6286 0.6829 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.18 -0.02 -0.01 0.01 -0.01 2 1 0.01 -0.01 0.00 0.20 -0.31 0.16 0.01 -0.02 -0.01 3 6 0.00 0.00 0.00 -0.03 -0.18 -0.02 -0.01 -0.01 -0.01 4 1 0.00 -0.01 0.00 0.20 0.31 0.16 0.01 0.02 -0.01 5 6 0.00 0.00 0.00 -0.03 -0.04 -0.02 0.02 -0.04 0.04 6 1 0.01 0.00 0.00 0.26 -0.06 0.33 -0.13 0.00 -0.31 7 6 0.00 0.00 0.00 -0.03 0.04 -0.02 0.02 0.04 0.04 8 1 -0.01 0.00 0.00 0.26 0.06 0.33 -0.13 0.00 -0.31 9 6 0.01 0.07 0.00 0.02 0.01 -0.01 0.02 0.08 -0.01 10 6 -0.01 0.07 0.00 0.02 -0.01 -0.01 0.02 -0.08 -0.01 11 1 -0.01 -0.38 0.31 -0.05 -0.15 0.14 -0.02 -0.25 0.25 12 1 0.19 -0.40 0.24 -0.13 0.15 -0.07 -0.17 0.26 -0.18 13 1 -0.19 -0.40 -0.24 -0.13 -0.15 -0.07 -0.17 -0.26 -0.18 14 1 0.01 -0.38 -0.30 -0.05 0.15 0.14 -0.02 0.25 0.25 15 1 0.00 0.00 0.00 0.07 -0.16 0.00 -0.04 0.34 -0.09 16 1 0.01 0.00 0.00 0.07 0.16 0.00 -0.04 -0.34 -0.09 31 32 33 A A A Frequencies -- 1724.8382 1736.2594 3315.6343 Red. masses -- 1.8387 2.0127 1.0592 Frc consts -- 3.2230 3.5749 6.8608 IR Inten -- 2.7631 2.7273 1.9010 Raman Activ -- 16.6073 9.1969 7.6285 Depolar (P) -- 0.7303 0.7500 0.7500 Depolar (U) -- 0.8442 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.11 -0.03 -0.09 0.09 -0.09 -0.01 -0.01 -0.02 2 1 0.08 -0.12 0.04 0.10 -0.36 0.05 0.14 0.13 0.20 3 6 -0.04 -0.11 -0.03 0.09 0.09 0.09 0.01 -0.01 0.02 4 1 0.07 0.12 0.04 -0.10 -0.36 -0.06 -0.14 0.13 -0.20 5 6 0.05 -0.07 0.05 0.08 -0.08 0.09 -0.01 0.02 -0.01 6 1 -0.10 -0.05 -0.26 -0.16 -0.07 -0.34 0.02 -0.29 -0.04 7 6 0.05 0.07 0.05 -0.08 -0.09 -0.09 0.01 0.02 0.01 8 1 -0.10 0.05 -0.26 0.16 -0.07 0.34 -0.02 -0.29 0.04 9 6 0.00 -0.12 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.01 10 6 0.00 0.12 0.00 0.00 0.00 0.00 0.01 -0.03 0.01 11 1 -0.04 0.22 -0.21 0.02 0.00 -0.01 0.21 0.23 0.34 12 1 0.11 -0.23 0.19 -0.01 0.00 0.00 0.04 0.14 0.25 13 1 0.11 0.23 0.19 0.01 0.00 0.00 -0.04 0.14 -0.25 14 1 -0.04 -0.22 -0.21 -0.02 0.00 0.01 -0.21 0.22 -0.34 15 1 -0.07 0.39 -0.09 -0.07 0.39 -0.05 0.05 0.07 0.16 16 1 -0.07 -0.38 -0.09 0.07 0.39 0.05 -0.05 0.07 -0.16 34 35 36 A A A Frequencies -- 3319.3058 3323.5386 3331.6919 Red. masses -- 1.0708 1.0626 1.0706 Frc consts -- 6.9510 6.9152 7.0015 IR Inten -- 0.8453 11.0735 32.0154 Raman Activ -- 73.2233 77.0001 8.1860 Depolar (P) -- 0.7500 0.5723 0.7499 Depolar (U) -- 0.8571 0.7280 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.03 0.01 0.01 0.01 -0.02 -0.01 -0.02 2 1 0.26 0.25 0.38 -0.13 -0.12 -0.18 0.18 0.17 0.26 3 6 0.02 -0.02 0.03 0.01 -0.01 0.01 0.02 -0.01 0.02 4 1 -0.26 0.24 -0.38 -0.13 0.12 -0.19 -0.18 0.17 -0.26 5 6 0.00 0.02 0.00 0.01 -0.04 0.02 0.01 -0.03 0.02 6 1 0.01 -0.22 -0.03 -0.04 0.54 0.07 -0.03 0.45 0.06 7 6 0.00 0.02 0.00 0.01 0.04 0.02 -0.01 -0.03 -0.02 8 1 -0.01 -0.22 0.03 -0.04 -0.54 0.07 0.03 0.45 -0.06 9 6 0.01 0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 10 6 -0.01 0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 11 1 -0.16 -0.17 -0.26 0.07 0.07 0.11 0.07 0.07 0.11 12 1 -0.03 -0.11 -0.20 -0.01 -0.05 -0.08 0.01 0.05 0.09 13 1 0.03 -0.11 0.20 -0.01 0.05 -0.08 -0.01 0.05 -0.09 14 1 0.16 -0.17 0.26 0.07 -0.07 0.11 -0.07 0.07 -0.10 15 1 0.02 0.02 0.05 -0.10 -0.13 -0.29 -0.11 -0.13 -0.31 16 1 -0.02 0.02 -0.05 -0.10 0.13 -0.29 0.11 -0.13 0.31 37 38 39 A A A Frequencies -- 3334.7787 3348.1527 3395.5239 Red. masses -- 1.0654 1.0902 1.1115 Frc consts -- 6.9805 7.2003 7.5506 IR Inten -- 12.9034 14.2891 0.4700 Raman Activ -- 128.5210 226.6885 57.6914 Depolar (P) -- 0.0865 0.1190 0.7500 Depolar (U) -- 0.1592 0.2127 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.03 -0.03 -0.04 0.00 0.00 0.00 2 1 0.06 0.06 0.09 0.32 0.30 0.46 0.02 0.02 0.02 3 6 -0.01 0.00 -0.01 -0.03 0.03 -0.04 0.00 0.00 0.00 4 1 0.06 -0.06 0.09 0.32 -0.30 0.46 -0.02 0.02 -0.02 5 6 0.00 0.01 0.00 0.01 -0.01 0.02 0.00 -0.02 -0.02 6 1 0.01 -0.13 -0.02 -0.01 0.19 0.02 -0.01 0.14 0.01 7 6 0.00 -0.01 0.00 0.01 0.01 0.02 0.00 -0.02 0.02 8 1 0.01 0.13 -0.01 -0.01 -0.19 0.02 0.01 0.14 -0.01 9 6 -0.02 -0.05 -0.01 0.00 0.00 0.00 -0.02 0.01 -0.06 10 6 -0.02 0.05 -0.01 0.00 0.00 0.00 0.02 0.01 0.06 11 1 0.26 0.27 0.41 -0.02 -0.02 -0.04 0.16 0.18 0.25 12 1 -0.05 -0.19 -0.34 0.00 0.02 0.04 -0.06 -0.29 -0.49 13 1 -0.05 0.19 -0.34 0.00 -0.02 0.04 0.06 -0.29 0.49 14 1 0.26 -0.27 0.41 -0.02 0.02 -0.04 -0.16 0.17 -0.25 15 1 0.01 0.02 0.04 -0.07 -0.09 -0.21 0.06 0.07 0.17 16 1 0.01 -0.02 0.04 -0.07 0.09 -0.21 -0.06 0.07 -0.17 40 41 42 A A A Frequencies -- 3408.1801 3408.8582 3425.4907 Red. masses -- 1.1123 1.1119 1.1150 Frc consts -- 7.6120 7.6127 7.7083 IR Inten -- 12.9286 4.8150 20.1996 Raman Activ -- 14.3670 80.9694 37.7778 Depolar (P) -- 0.7498 0.7148 0.6929 Depolar (U) -- 0.8570 0.8337 0.8186 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 2 1 0.04 0.03 0.05 -0.05 -0.05 -0.08 -0.01 -0.01 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 1 -0.04 0.04 -0.06 -0.05 0.05 -0.07 -0.01 0.01 -0.01 5 6 -0.01 -0.04 -0.04 0.01 0.05 0.05 0.00 0.01 0.01 6 1 -0.03 0.34 0.03 0.03 -0.38 -0.04 0.01 -0.08 -0.01 7 6 0.01 -0.05 0.05 0.01 -0.05 0.04 0.00 -0.01 0.01 8 1 0.03 0.37 -0.03 0.03 0.36 -0.03 0.01 0.08 -0.01 9 6 0.01 0.00 0.02 0.00 0.00 -0.02 0.02 -0.01 0.06 10 6 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.02 0.01 0.06 11 1 -0.07 -0.07 -0.10 0.04 0.04 0.05 -0.18 -0.20 -0.28 12 1 0.02 0.10 0.17 0.02 0.07 0.12 -0.06 -0.29 -0.48 13 1 -0.02 0.09 -0.16 0.02 -0.08 0.13 -0.06 0.29 -0.48 14 1 0.07 -0.07 0.11 0.03 -0.03 0.05 -0.18 0.20 -0.28 15 1 0.16 0.19 0.47 -0.17 -0.20 -0.52 -0.04 -0.05 -0.12 16 1 -0.17 0.20 -0.50 -0.16 0.19 -0.49 -0.04 0.05 -0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 -- 405.89136 497.99490 766.34841 X 0.99975 -0.00006 0.02223 Y 0.00006 1.00000 -0.00001 Z -0.02223 0.00001 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21339 0.17393 0.11302 Rotational constants (GHZ): 4.44637 3.62402 2.35499 1 imaginary frequencies ignored. Zero-point vibrational energy 398740.6 (Joules/Mol) 95.30129 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 239.69 409.17 466.99 615.06 685.53 (Kelvin) 816.50 962.44 1051.41 1136.21 1248.71 1289.77 1390.65 1504.06 1568.75 1579.64 1605.58 1648.68 1692.49 1692.94 1745.82 1770.98 1942.03 1995.64 2016.24 2069.75 2298.30 2349.77 2351.14 2432.25 2481.65 2498.09 4770.45 4775.73 4781.82 4793.56 4798.00 4817.24 4885.40 4903.60 4904.58 4928.51 Zero-point correction= 0.151872 (Hartree/Particle) Thermal correction to Energy= 0.157559 Thermal correction to Enthalpy= 0.158504 Thermal correction to Gibbs Free Energy= 0.122933 Sum of electronic and zero-point Energies= -231.451336 Sum of electronic and thermal Energies= -231.445649 Sum of electronic and thermal Enthalpies= -231.444705 Sum of electronic and thermal Free Energies= -231.480275 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.870 21.700 74.865 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.541 Vibrational 97.093 15.739 9.195 Vibration 1 0.624 1.884 2.474 Vibration 2 0.683 1.703 1.507 Vibration 3 0.709 1.626 1.287 Vibration 4 0.789 1.410 0.867 Vibration 5 0.833 1.302 0.720 Vibration 6 0.923 1.102 0.509 Q Log10(Q) Ln(Q) Total Bot 0.285027D-56 -56.545114 -130.199936 Total V=0 0.204709D+14 13.311137 30.650026 Vib (Bot) 0.692169D-69 -69.159788 -159.246296 Vib (Bot) 1 0.121102D+01 0.083152 0.191463 Vib (Bot) 2 0.674472D+00 -0.171036 -0.393826 Vib (Bot) 3 0.577569D+00 -0.238396 -0.548927 Vib (Bot) 4 0.408385D+00 -0.388930 -0.895545 Vib (Bot) 5 0.352072D+00 -0.453369 -1.043920 Vib (Bot) 6 0.271871D+00 -0.565638 -1.302429 Vib (V=0) 0.497122D+01 0.696463 1.603665 Vib (V=0) 1 0.181018D+01 0.257722 0.593426 Vib (V=0) 2 0.133959D+01 0.126972 0.292364 Vib (V=0) 3 0.126393D+01 0.101722 0.234224 Vib (V=0) 4 0.114558D+01 0.059027 0.135914 Vib (V=0) 5 0.111152D+01 0.045917 0.105727 Vib (V=0) 6 0.106913D+01 0.029032 0.066849 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.140889D+06 5.148877 11.855727 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013008 -0.000025539 -0.000001174 2 1 0.000002756 0.000009256 -0.000005149 3 6 0.000005121 -0.000004646 -0.000000227 4 1 0.000002714 0.000001415 0.000001891 5 6 0.000037289 0.000035763 -0.000010193 6 1 0.000000299 -0.000009386 -0.000003306 7 6 -0.000019929 0.000038040 -0.000030718 8 1 -0.000000565 -0.000002248 0.000007842 9 6 -0.000042666 -0.000042179 0.000021450 10 6 0.000053628 -0.000051226 0.000006756 11 1 0.000010623 -0.000011692 0.000003050 12 1 -0.000019062 0.000007464 0.000013982 13 1 0.000001288 0.000014129 -0.000012538 14 1 -0.000002894 0.000012622 -0.000005604 15 1 0.000026342 0.000018413 0.000002504 16 1 -0.000041935 0.000009814 0.000011434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053628 RMS 0.000020813 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050799 RMS 0.000021299 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 --- -0.17514 0.00507 0.01881 0.02064 0.02183 Eigenvalues --- 0.02225 0.02269 0.02844 0.02861 0.03450 Eigenvalues --- 0.03935 0.03994 0.04602 0.05044 0.06863 Eigenvalues --- 0.08704 0.09339 0.09717 0.10809 0.11883 Eigenvalues --- 0.12329 0.13524 0.13826 0.14062 0.15381 Eigenvalues --- 0.16771 0.20532 0.23715 0.37892 0.39296 Eigenvalues --- 0.39588 0.39656 0.39689 0.39750 0.39985 Eigenvalues --- 0.40525 0.40617 0.41453 0.44816 0.53961 Eigenvalues --- 0.55041 0.57721 Eigenvectors required to have negative eigenvalues: A26 A25 R13 R16 D8 1 0.40214 0.40202 0.29551 0.29538 0.22547 D10 R10 R2 R5 R3 1 -0.22537 -0.22531 0.20939 -0.16807 -0.16805 Angle between quadratic step and forces= 71.00 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00113109 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03044 0.00000 0.00000 0.00001 0.00001 2.03045 R2 2.63505 0.00003 0.00000 0.00007 0.00007 2.63512 R3 2.58900 0.00002 0.00000 -0.00005 -0.00005 2.58895 R4 2.03044 0.00000 0.00000 0.00002 0.00002 2.03045 R5 2.58900 0.00003 0.00000 -0.00006 -0.00006 2.58895 R6 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 R7 2.02353 -0.00001 0.00000 -0.00004 -0.00004 2.02349 R8 2.03011 0.00000 0.00000 0.00001 0.00001 2.03011 R9 2.02355 -0.00001 0.00000 -0.00005 -0.00005 2.02349 R10 2.60007 0.00005 0.00000 -0.00003 -0.00003 2.60004 R11 2.02913 -0.00001 0.00000 -0.00001 -0.00001 2.02912 R12 2.02352 0.00000 0.00000 -0.00001 -0.00001 2.02351 R13 4.50829 -0.00004 0.00000 -0.00020 -0.00020 4.50809 R14 2.02349 0.00000 0.00000 0.00002 0.00002 2.02351 R15 2.02913 0.00000 0.00000 -0.00002 -0.00002 2.02912 R16 4.50835 -0.00003 0.00000 -0.00026 -0.00026 4.50808 A1 2.06445 -0.00002 0.00000 -0.00018 -0.00018 2.06427 A2 2.07568 -0.00003 0.00000 -0.00021 -0.00021 2.07547 A3 2.11977 0.00004 0.00000 0.00031 0.00031 2.12008 A4 2.06451 -0.00003 0.00000 -0.00024 -0.00024 2.06427 A5 2.11974 0.00004 0.00000 0.00034 0.00034 2.12008 A6 2.07560 -0.00002 0.00000 -0.00012 -0.00012 2.07547 A7 2.09374 0.00002 0.00000 -0.00001 -0.00001 2.09373 A8 2.10858 0.00000 0.00000 0.00019 0.00019 2.10877 A9 2.00114 -0.00001 0.00000 -0.00007 -0.00007 2.00107 A10 2.09387 0.00001 0.00000 -0.00014 -0.00014 2.09373 A11 2.10855 -0.00002 0.00000 0.00022 0.00023 2.10877 A12 2.00113 0.00001 0.00000 -0.00006 -0.00006 2.00107 A13 2.09019 0.00001 0.00000 -0.00009 -0.00009 2.09010 A14 2.09393 -0.00002 0.00000 0.00004 0.00004 2.09397 A15 1.71936 0.00005 0.00000 0.00119 0.00119 1.72055 A16 2.00999 0.00001 0.00000 0.00006 0.00006 2.01004 A17 1.30891 -0.00002 0.00000 -0.00074 -0.00074 1.30817 A18 2.05390 -0.00002 0.00000 -0.00068 -0.00068 2.05322 A19 2.09420 -0.00003 0.00000 -0.00022 -0.00022 2.09397 A20 2.09001 0.00001 0.00000 0.00010 0.00010 2.09010 A21 1.72093 0.00004 0.00000 -0.00038 -0.00038 1.72055 A22 2.00993 0.00001 0.00000 0.00012 0.00012 2.01004 A23 2.05268 0.00000 0.00000 0.00054 0.00054 2.05322 A24 1.30820 -0.00001 0.00000 -0.00003 -0.00003 1.30817 A25 1.17785 -0.00001 0.00000 0.00018 0.00018 1.17803 A26 1.17773 -0.00003 0.00000 0.00030 0.00030 1.17803 D1 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D2 2.90852 -0.00002 0.00000 -0.00003 -0.00003 2.90849 D3 -2.90899 0.00002 0.00000 0.00050 0.00050 -2.90849 D4 -0.00036 0.00001 0.00000 0.00036 0.00036 0.00000 D5 0.09250 0.00000 0.00000 0.00018 0.00018 0.09269 D6 2.79353 0.00000 0.00000 0.00045 0.00045 2.79398 D7 2.99993 -0.00002 0.00000 -0.00020 -0.00020 2.99972 D8 -0.58224 -0.00003 0.00000 0.00006 0.00006 -0.58217 D9 -3.00013 0.00002 0.00000 0.00041 0.00041 -2.99972 D10 0.58180 0.00003 0.00000 0.00037 0.00037 0.58217 D11 -0.09294 0.00001 0.00000 0.00025 0.00025 -0.09269 D12 -2.79419 0.00001 0.00000 0.00021 0.00021 -2.79398 D13 1.76433 -0.00004 0.00000 -0.00038 -0.00038 1.76394 D14 -1.79591 -0.00004 0.00000 -0.00012 -0.00012 -1.79603 D15 -1.76387 0.00003 0.00000 -0.00008 -0.00007 -1.76394 D16 1.79612 0.00004 0.00000 -0.00009 -0.00009 1.79603 D17 2.67844 -0.00001 0.00000 0.00123 0.00123 2.67966 D18 -0.00122 0.00001 0.00000 0.00122 0.00122 0.00000 D19 -1.35436 0.00000 0.00000 0.00146 0.00146 -1.35290 D20 -0.00118 0.00001 0.00000 0.00118 0.00118 0.00000 D21 -2.68084 0.00002 0.00000 0.00118 0.00118 -2.67966 D22 2.24920 0.00001 0.00000 0.00142 0.00142 2.25062 D23 -2.25165 0.00000 0.00000 0.00103 0.00103 -2.25062 D24 1.35188 0.00001 0.00000 0.00102 0.00102 1.35290 D25 -0.00127 0.00001 0.00000 0.00127 0.00127 0.00000 D26 2.02763 -0.00002 0.00000 -0.00195 -0.00195 2.02568 D27 -2.18469 -0.00002 0.00000 -0.00233 -0.00233 -2.18702 D28 -0.24938 -0.00002 0.00000 -0.00254 -0.00254 -0.25191 D29 -2.02468 0.00001 0.00000 -0.00100 -0.00100 -2.02568 D30 0.25317 0.00000 0.00000 -0.00125 -0.00125 0.25192 D31 2.18820 0.00001 0.00000 -0.00118 -0.00118 2.18702 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.003329 0.001800 NO RMS Displacement 0.001131 0.001200 YES Predicted change in Energy=-1.830222D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RHF|3-21G|C6H10|YHL211|14-Mar-2014 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,0.6647631161,0.0742977946,1.191530404|H,1.183 5879508,0.3076569971,2.103032389|C,-0.7286155271,0.0275480825,1.217742 9843|H,-1.2273503661,0.2266571309,2.1483811593|C,1.3570780857,0.100545 8295,0.0095734283|H,2.4182980704,0.2675758064,0.0129633935|C,-1.465034 8543,0.0062825921,0.0626468724|H,-2.5342024228,0.1016297399,0.10600849 64|C,-0.82154613,1.8836020357,-0.9083214937|C,0.5533393756,1.928613723 7,-0.9359547385|H,-1.3645556152,1.6310174736,-1.7995691271|H,1.0822224 772,2.5561538919,-0.2481605102|H,-1.3620137666,2.4754051869,-0.1981965 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IF YOU DON'T HAVE THE FACTS - ARGUE THE LAW. IF YOU DON'T HAVE EITHER - POUND THE TABLE. Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 14 15:23:11 2014.