Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2236. 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 17-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry am1.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-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: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6364145125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.263563925450 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 1.0124 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=9.98D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.34D-03 Max=2.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=7.83D-04 Max=8.51D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.86D-04 Max=1.71D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.87D-05 Max=1.79D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.45D-06 Max=4.06D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.69D-07 Max=6.93D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.77D-07 Max=1.60D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=2.81D-08 Max=2.10D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.13D-09 Max=1.91D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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) Virtual (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 -- -1.35817 -1.16200 -1.03435 -0.92733 -0.82188 Alpha occ. eigenvalues -- -0.69414 -0.62524 -0.58126 -0.53238 -0.49420 Alpha occ. eigenvalues -- -0.47219 -0.46018 -0.45114 -0.44028 -0.42509 Alpha occ. eigenvalues -- -0.32572 -0.31220 Alpha virt. eigenvalues -- 0.00366 0.01853 0.09029 0.14621 0.15249 Alpha virt. eigenvalues -- 0.15288 0.16383 0.16581 0.17716 0.18147 Alpha virt. eigenvalues -- 0.18614 0.18727 0.19157 0.19571 0.19687 Alpha virt. eigenvalues -- 0.20510 0.22215 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.135671 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865958 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.146433 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.865719 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.196781 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.886741 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.179470 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.888146 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.253436 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.267311 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.907351 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.911297 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.907991 0.000000 0.000000 0.000000 14 H 0.000000 0.915820 0.000000 0.000000 15 H 0.000000 0.000000 0.833269 0.000000 16 H 0.000000 0.000000 0.000000 0.838606 Mulliken charges: 1 1 C -0.135671 2 H 0.134042 3 C -0.146433 4 H 0.134281 5 C -0.196781 6 H 0.113259 7 C -0.179470 8 H 0.111854 9 C -0.253436 10 C -0.267311 11 H 0.092649 12 H 0.088703 13 H 0.092009 14 H 0.084180 15 H 0.166731 16 H 0.161394 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001630 3 C -0.012152 5 C 0.083210 7 C 0.093778 9 C -0.068778 10 C -0.094428 APT charges: 1 1 C -0.135671 2 H 0.134042 3 C -0.146433 4 H 0.134281 5 C -0.196781 6 H 0.113259 7 C -0.179470 8 H 0.111854 9 C -0.253436 10 C -0.267311 11 H 0.092649 12 H 0.088703 13 H 0.092009 14 H 0.084180 15 H 0.166731 16 H 0.161394 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.001630 3 C -0.012152 5 C 0.083210 7 C 0.093778 9 C -0.068778 10 C -0.094428 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5740 Y= 0.1274 Z= 0.1949 Tot= 0.6194 N-N= 1.406364145125D+02 E-N=-2.372744040501D+02 KE=-2.123577497147D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.507 0.917 55.805 -4.487 -0.744 24.536 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 0.075789130 -0.000148715 -0.087276225 2 1 0.013745107 -0.000389014 0.009753080 3 6 -0.074687501 0.001830904 -0.083377385 4 1 -0.013730392 -0.000106202 0.009643624 5 6 -0.016297102 0.051304953 0.071454387 6 1 0.013553314 0.001302330 0.000358085 7 6 -0.003330469 0.060386962 0.061687979 8 1 -0.015780613 -0.008269260 0.002266033 9 6 0.096919896 0.001479471 0.022563876 10 6 -0.076332051 0.017627366 0.009594941 11 1 -0.011357386 -0.020660853 -0.007381045 12 1 0.010605130 -0.000090103 0.019909966 13 1 -0.010348975 -0.000820098 0.020657560 14 1 0.011220076 -0.017677499 -0.008964682 15 1 0.014049014 -0.037948877 -0.021338295 16 1 -0.014017180 -0.047821366 -0.019551896 ------------------------------------------------------------------- Cartesian Forces: Max 0.096919896 RMS 0.036996625 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.084212399 RMS 0.024989940 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 --- -0.22069 -0.03811 0.00511 0.00641 0.00804 Eigenvalues --- 0.01258 0.01505 0.02155 0.02246 0.02597 Eigenvalues --- 0.03059 0.03405 0.03525 0.04362 0.04819 Eigenvalues --- 0.05230 0.06203 0.06865 0.07790 0.09315 Eigenvalues --- 0.10340 0.10579 0.10733 0.10960 0.12386 Eigenvalues --- 0.14068 0.19330 0.24696 0.29252 0.31277 Eigenvalues --- 0.35821 0.36584 0.36783 0.38736 0.39424 Eigenvalues --- 0.39940 0.40661 0.41119 0.41688 0.42058 Eigenvalues --- 0.48621 0.91971 Eigenvectors required to have negative eigenvalues: A26 A25 R10 D16 R13 1 -0.53185 -0.50302 0.24585 0.23787 -0.18439 R3 D14 R5 D10 D8 1 0.17569 -0.17424 0.17384 0.16684 -0.15528 RFO step: Lambda0=1.225972988D-02 Lambda=-1.29002692D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.352 Iteration 1 RMS(Cart)= 0.06210650 RMS(Int)= 0.00275004 Iteration 2 RMS(Cart)= 0.00379571 RMS(Int)= 0.00080176 Iteration 3 RMS(Cart)= 0.00000861 RMS(Int)= 0.00080172 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00080172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02622 0.01578 0.00000 0.01293 0.01293 2.03915 R2 2.49302 0.08421 0.00000 0.04696 0.04733 2.54035 R3 2.86096 -0.07035 0.00000 -0.08933 -0.08863 2.77233 R4 2.02625 0.01568 0.00000 0.01220 0.01220 2.03845 R5 2.86084 -0.07111 0.00000 -0.09967 -0.10005 2.76079 R6 2.02201 0.01346 0.00000 0.01265 0.01265 2.03465 R7 2.02201 -0.00115 0.00000 0.01571 0.01603 2.03804 R8 2.02201 0.01549 0.00000 0.00728 0.00728 2.02929 R9 2.02201 0.00337 0.00000 0.00754 0.00684 2.02885 R10 2.94710 -0.03788 0.00000 -0.10409 -0.10443 2.84266 R11 2.04921 0.01123 0.00000 0.00687 0.00687 2.05607 R12 2.04600 0.01212 0.00000 0.00861 0.00861 2.05461 R13 3.42981 -0.01900 0.00000 0.01033 0.01044 3.44025 R14 2.04601 0.01248 0.00000 0.01115 0.01115 2.05716 R15 2.04923 0.01262 0.00000 0.00940 0.00940 2.05863 R16 3.38157 -0.01288 0.00000 0.09730 0.09717 3.47874 A1 2.16495 -0.00690 0.00000 -0.01928 -0.01981 2.14514 A2 2.11733 -0.01892 0.00000 -0.01332 -0.01385 2.10347 A3 2.00091 0.02582 0.00000 0.03260 0.03365 2.03456 A4 2.16501 -0.00473 0.00000 -0.01789 -0.01804 2.14697 A5 2.00096 0.02157 0.00000 0.01434 0.01425 2.01522 A6 2.11721 -0.01684 0.00000 0.00356 0.00336 2.12057 A7 2.09440 0.00920 0.00000 0.00545 0.00426 2.09865 A8 2.09440 -0.02167 0.00000 0.02016 0.02032 2.11471 A9 2.09440 0.01247 0.00000 -0.02561 -0.02673 2.06767 A10 2.09440 0.01136 0.00000 0.01565 0.01514 2.10954 A11 2.09440 -0.03029 0.00000 -0.03806 -0.04013 2.05426 A12 2.09440 0.01893 0.00000 0.02241 0.02184 2.11624 A13 1.93102 0.01052 0.00000 0.03654 0.03672 1.96775 A14 1.92696 -0.01696 0.00000 0.01092 0.01186 1.93882 A15 1.39304 0.03618 0.00000 0.04008 0.04092 1.43396 A16 1.88197 0.01202 0.00000 0.02224 0.01960 1.90157 A17 1.72416 -0.01468 0.00000 0.00012 -0.00204 1.72212 A18 2.52873 -0.01562 0.00000 -0.07845 -0.07964 2.44910 A19 1.92695 -0.00511 0.00000 0.00694 0.00696 1.93391 A20 1.93104 0.01403 0.00000 0.03059 0.03071 1.96175 A21 1.62948 0.01564 0.00000 0.02651 0.02647 1.65596 A22 1.88194 0.00690 0.00000 0.01291 0.01178 1.89372 A23 2.41386 -0.01511 0.00000 -0.01436 -0.01491 2.39895 A24 1.64194 -0.01034 0.00000 -0.05516 -0.05551 1.58643 A25 1.69989 -0.05477 0.00000 -0.13206 -0.13135 1.56853 A26 1.56184 -0.05344 0.00000 0.10049 0.09882 1.66066 D1 0.00003 0.00181 0.00000 -0.00463 -0.00500 -0.00496 D2 -3.14147 -0.01684 0.00000 -0.03627 -0.03641 3.10531 D3 3.14156 0.02154 0.00000 0.00116 0.00026 -3.14136 D4 0.00006 0.00288 0.00000 -0.03048 -0.03115 -0.03108 D5 -0.00018 -0.00713 0.00000 0.01270 0.01290 0.01272 D6 3.14142 -0.00900 0.00000 -0.05796 -0.05868 3.08274 D7 3.14148 -0.02626 0.00000 0.00708 0.00777 -3.13394 D8 -0.00012 -0.02813 0.00000 -0.06358 -0.06380 -0.06392 D9 -3.14146 0.02672 0.00000 0.07573 0.07554 -3.06593 D10 0.00013 0.03371 0.00000 -0.00794 -0.00861 -0.00848 D11 0.00022 0.00863 0.00000 0.04505 0.04465 0.04487 D12 -3.14137 0.01561 0.00000 -0.03862 -0.03950 3.10232 D13 1.59037 -0.02923 0.00000 0.02687 0.02753 1.61790 D14 -1.55122 -0.03110 0.00000 -0.04379 -0.04281 -1.59403 D15 -1.78313 0.04286 0.00000 0.07258 0.07283 -1.71030 D16 1.35846 0.04984 0.00000 -0.01110 -0.01166 1.34680 D17 2.08209 0.01306 0.00000 0.05192 0.05200 2.13409 D18 0.00014 -0.00121 0.00000 0.01190 0.01186 0.01200 D19 -1.66904 0.00253 0.00000 0.05796 0.05807 -1.61097 D20 0.00011 0.00226 0.00000 -0.00606 -0.00614 -0.00603 D21 -2.08184 -0.01201 0.00000 -0.04608 -0.04628 -2.12812 D22 2.53216 -0.00828 0.00000 -0.00002 -0.00007 2.53209 D23 -2.53195 0.00879 0.00000 0.06127 0.06114 -2.47081 D24 1.66928 -0.00549 0.00000 0.02125 0.02100 1.69028 D25 0.00010 -0.00175 0.00000 0.06731 0.06720 0.06731 D26 2.19718 -0.00261 0.00000 -0.01332 -0.01534 2.18184 D27 -2.17402 0.01375 0.00000 0.02799 0.02653 -2.14748 D28 0.25770 -0.01959 0.00000 -0.06303 -0.06124 0.19645 D29 -2.18581 0.01133 0.00000 0.00522 0.00517 -2.18064 D30 0.01732 0.01129 0.00000 0.04253 0.04176 0.05908 D31 2.16024 -0.00341 0.00000 -0.02321 -0.02244 2.13780 Item Value Threshold Converged? Maximum Force 0.084212 0.000450 NO RMS Force 0.024990 0.000300 NO Maximum Displacement 0.179433 0.001800 NO RMS Displacement 0.062872 0.001200 NO Predicted change in Energy=-3.965388D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654506 0.037069 1.396608 2 1 0 1.261797 0.090436 2.286971 3 6 0 -0.687877 -0.025846 1.430852 4 1 0 -1.252678 -0.031945 2.349851 5 6 0 1.277800 0.037035 0.068542 6 1 0 2.349385 0.078593 -0.027605 7 6 0 -1.349202 -0.045199 0.128303 8 1 0 -2.420277 -0.024742 0.053854 9 6 0 -0.937278 1.789797 -1.003418 10 6 0 0.566155 1.761970 -0.961556 11 1 0 -1.330360 1.765584 -2.017669 12 1 0 0.954465 2.631958 -0.434872 13 1 0 -1.326561 2.668324 -0.494726 14 1 0 1.008712 1.734262 -1.956604 15 1 0 0.685141 -0.070049 -0.826116 16 1 0 -0.729073 -0.000484 -0.746972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079072 0.000000 3 C 1.344293 2.132531 0.000000 4 H 2.133258 2.518237 1.078702 0.000000 5 C 1.467056 2.219129 2.392431 3.407704 0.000000 6 H 2.214209 2.557391 3.370900 4.317335 1.076693 7 C 2.372807 3.390510 1.460945 2.223683 2.628968 8 H 3.355756 4.307870 2.212992 2.575837 3.698622 9 C 3.371343 4.307019 3.047036 3.829181 3.021232 10 C 2.923017 3.718988 3.239212 4.182308 2.131418 11 H 4.311002 5.296727 3.938820 4.723597 3.760672 12 H 3.190257 3.736605 3.638974 4.441007 2.663005 13 H 3.798062 4.591616 3.372583 3.922821 3.744816 14 H 3.774911 4.557866 4.177469 5.174836 2.655975 15 H 2.225515 3.170110 2.642165 3.720667 1.078483 16 H 2.551595 3.629964 2.178361 3.140934 2.166567 6 7 8 9 10 6 H 0.000000 7 C 3.703941 0.000000 8 H 4.771477 1.073854 0.000000 9 C 3.831787 2.194921 2.570926 0.000000 10 C 2.624107 2.849955 3.625213 1.504273 0.000000 11 H 4.510745 2.807932 2.946930 1.088028 2.170750 12 H 2.937915 3.576481 4.322706 2.147364 1.088604 13 H 4.520785 2.784220 2.957999 1.087253 2.149833 14 H 2.873966 3.615671 4.346723 2.167609 1.089379 15 H 1.851870 2.247239 3.228006 2.474411 1.840869 16 H 3.162381 1.073622 1.871385 1.820500 2.197705 11 12 13 14 15 11 H 0.000000 12 H 2.911404 0.000000 13 H 1.770398 2.282101 0.000000 14 H 2.340079 1.767617 2.909134 0.000000 15 H 2.975162 2.743438 3.414008 2.153657 0.000000 16 H 2.257258 3.140296 2.746481 2.737235 1.418135 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 1.481286 0.564544 0.305241 2 1 0 2.219400 1.087877 0.893209 3 6 0 1.390146 -0.776261 0.272716 4 1 0 2.050439 -1.423837 0.827924 5 6 0 0.509999 1.308157 -0.504632 6 1 0 0.533930 2.384339 -0.527575 7 6 0 0.301112 -1.312256 -0.540350 8 1 0 0.105499 -2.367652 -0.572562 9 6 0 -1.654623 -0.670386 0.221742 10 6 0 -1.429822 0.816975 0.229383 11 1 0 -2.482880 -0.967336 -0.418270 12 1 0 -1.498876 1.213269 1.240938 13 1 0 -1.833518 -1.044120 1.226948 14 1 0 -2.143592 1.347938 -0.399390 15 1 0 -0.197172 0.796053 -1.137706 16 1 0 -0.341820 -0.611167 -1.038123 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8448879 3.2645547 2.2583603 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.0593906003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999445 0.010543 0.003351 -0.031423 Ang= 3.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.224478737656 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 1.0105 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 0.058942731 -0.002051193 -0.067285381 2 1 0.009534976 0.000383138 0.008114838 3 6 -0.058964425 0.000071526 -0.062778866 4 1 -0.009124278 -0.000740347 0.008425053 5 6 -0.014543270 0.044183248 0.054293267 6 1 0.010590276 0.000876335 0.000315517 7 6 0.002642011 0.042255337 0.056778578 8 1 -0.012057484 -0.005244903 -0.000457120 9 6 0.085168024 0.013775510 0.011622397 10 6 -0.066701359 0.029969639 0.000040040 11 1 -0.011068135 -0.020489024 -0.004276394 12 1 0.010642369 -0.003539466 0.018090001 13 1 -0.012048212 -0.004709745 0.018843203 14 1 0.010181138 -0.017329418 -0.005474393 15 1 0.013977249 -0.038261763 -0.014867423 16 1 -0.017171611 -0.039148874 -0.021383316 ------------------------------------------------------------------- Cartesian Forces: Max 0.085168024 RMS 0.030690010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064299529 RMS 0.019162703 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 --- -0.22401 -0.02801 0.00525 0.00642 0.00780 Eigenvalues --- 0.01260 0.01534 0.02189 0.02246 0.02601 Eigenvalues --- 0.03065 0.03402 0.03533 0.04339 0.04857 Eigenvalues --- 0.05216 0.06197 0.06895 0.07834 0.09409 Eigenvalues --- 0.10319 0.10576 0.10736 0.10953 0.12370 Eigenvalues --- 0.14022 0.19328 0.25335 0.29291 0.31275 Eigenvalues --- 0.35770 0.36583 0.36784 0.38750 0.39462 Eigenvalues --- 0.39941 0.40668 0.41119 0.41682 0.42057 Eigenvalues --- 0.48892 0.92075 Eigenvectors required to have negative eigenvalues: A26 A25 R10 D16 R13 1 0.54720 0.47125 -0.25707 -0.24688 0.19314 R3 D10 R5 R16 D14 1 -0.18237 -0.17269 -0.17208 0.16302 0.15899 RFO step: Lambda0=3.340605967D-03 Lambda=-9.90971477D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.368 Iteration 1 RMS(Cart)= 0.05636453 RMS(Int)= 0.00311921 Iteration 2 RMS(Cart)= 0.00349006 RMS(Int)= 0.00110740 Iteration 3 RMS(Cart)= 0.00001224 RMS(Int)= 0.00110735 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00110735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03915 0.01208 0.00000 0.01109 0.01109 2.05024 R2 2.54035 0.06430 0.00000 0.04070 0.04075 2.58110 R3 2.77233 -0.05260 0.00000 -0.08897 -0.09009 2.68224 R4 2.03845 0.01196 0.00000 0.01095 0.01095 2.04940 R5 2.76079 -0.05300 0.00000 -0.07580 -0.07463 2.68616 R6 2.03465 0.01055 0.00000 0.00809 0.00809 2.04274 R7 2.03804 0.00289 0.00000 0.01283 0.01174 2.04977 R8 2.02929 0.01196 0.00000 0.01293 0.01293 2.04222 R9 2.02885 0.00510 0.00000 0.01839 0.01939 2.04825 R10 2.84266 -0.03173 0.00000 -0.10506 -0.10512 2.73754 R11 2.05607 0.00844 0.00000 0.00687 0.00687 2.06295 R12 2.05461 0.00932 0.00000 0.01041 0.01041 2.06502 R13 3.44025 -0.00847 0.00000 0.11999 0.12068 3.56093 R14 2.05716 0.00972 0.00000 0.00767 0.00767 2.06483 R15 2.05863 0.00958 0.00000 0.00593 0.00593 2.06456 R16 3.47874 -0.00076 0.00000 0.01600 0.01531 3.49404 A1 2.14514 -0.00751 0.00000 -0.02165 -0.02154 2.12360 A2 2.10347 -0.01416 0.00000 0.00304 0.00314 2.10662 A3 2.03456 0.02160 0.00000 0.01851 0.01806 2.05262 A4 2.14697 -0.00594 0.00000 -0.02053 -0.02144 2.12552 A5 2.01522 0.01769 0.00000 0.02809 0.02994 2.04516 A6 2.12057 -0.01215 0.00000 -0.00769 -0.00862 2.11195 A7 2.09865 0.00632 0.00000 0.01528 0.01545 2.11410 A8 2.11471 -0.01359 0.00000 -0.02231 -0.02434 2.09037 A9 2.06767 0.00702 0.00000 0.01086 0.01102 2.07869 A10 2.10954 0.00906 0.00000 0.01412 0.01162 2.12116 A11 2.05426 -0.02218 0.00000 0.01884 0.02038 2.07464 A12 2.11624 0.01336 0.00000 -0.02637 -0.02886 2.08738 A13 1.96775 0.01134 0.00000 0.04072 0.04032 2.00807 A14 1.93882 -0.01036 0.00000 0.00557 0.00615 1.94496 A15 1.43396 0.03043 0.00000 0.05103 0.05281 1.48677 A16 1.90157 0.00929 0.00000 0.01784 0.01533 1.91690 A17 1.72212 -0.01458 0.00000 -0.06109 -0.06323 1.65889 A18 2.44910 -0.01715 0.00000 -0.02864 -0.03096 2.41814 A19 1.93391 -0.00169 0.00000 0.02906 0.02810 1.96201 A20 1.96175 0.01311 0.00000 0.04746 0.04666 2.00841 A21 1.65596 0.01320 0.00000 0.02034 0.02024 1.67619 A22 1.89372 0.00520 0.00000 0.01391 0.01105 1.90477 A23 2.39895 -0.01512 0.00000 -0.08811 -0.08774 2.31121 A24 1.58643 -0.01060 0.00000 -0.00859 -0.00979 1.57664 A25 1.56853 -0.04051 0.00000 0.08101 0.07865 1.64719 A26 1.66066 -0.03520 0.00000 -0.12510 -0.12376 1.53690 D1 -0.00496 0.00102 0.00000 0.01343 0.01337 0.00841 D2 3.10531 -0.01354 0.00000 0.00877 0.00911 3.11442 D3 -3.14136 0.01573 0.00000 0.03643 0.03627 -3.10509 D4 -0.03108 0.00117 0.00000 0.03177 0.03200 0.00092 D5 0.01272 -0.00477 0.00000 -0.02200 -0.02219 -0.00947 D6 3.08274 -0.00866 0.00000 0.04199 0.04246 3.12520 D7 -3.13394 -0.01910 0.00000 -0.04449 -0.04493 3.10432 D8 -0.06392 -0.02298 0.00000 0.01950 0.01972 -0.04420 D9 -3.06593 0.02138 0.00000 -0.01315 -0.01426 -3.08019 D10 -0.00848 0.02528 0.00000 0.07348 0.07369 0.06521 D11 0.04487 0.00717 0.00000 -0.01800 -0.01875 0.02612 D12 3.10232 0.01107 0.00000 0.06863 0.06920 -3.11167 D13 1.61790 -0.02016 0.00000 -0.06295 -0.06406 1.55384 D14 -1.59403 -0.02399 0.00000 0.00014 -0.00051 -1.59454 D15 -1.71030 0.03342 0.00000 0.00541 0.00432 -1.70598 D16 1.34680 0.03710 0.00000 0.09446 0.09254 1.43935 D17 2.13409 0.01408 0.00000 0.06023 0.06070 2.19480 D18 0.01200 -0.00058 0.00000 -0.01175 -0.01222 -0.00022 D19 -1.61097 0.00403 0.00000 -0.01598 -0.01605 -1.62702 D20 -0.00603 0.00144 0.00000 0.00323 0.00409 -0.00194 D21 -2.12812 -0.01322 0.00000 -0.06875 -0.06883 -2.19695 D22 2.53209 -0.00861 0.00000 -0.07297 -0.07266 2.45943 D23 -2.47081 0.00954 0.00000 0.01070 0.01134 -2.45947 D24 1.69028 -0.00513 0.00000 -0.06128 -0.06158 1.62870 D25 0.06731 -0.00052 0.00000 -0.06550 -0.06541 0.00189 D26 2.18184 -0.00430 0.00000 -0.02093 -0.01918 2.16265 D27 -2.14748 0.01179 0.00000 0.03129 0.03030 -2.11719 D28 0.19645 -0.01931 0.00000 -0.08314 -0.08115 0.11531 D29 -2.18064 0.00923 0.00000 0.04712 0.04726 -2.13338 D30 0.05908 0.01080 0.00000 0.04266 0.04211 0.10119 D31 2.13780 -0.00359 0.00000 -0.00079 0.00029 2.13809 Item Value Threshold Converged? Maximum Force 0.064300 0.000450 NO RMS Force 0.019163 0.000300 NO Maximum Displacement 0.174011 0.001800 NO RMS Displacement 0.057103 0.001200 NO Predicted change in Energy=-3.444522D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.670854 0.031259 1.360347 2 1 0 1.245894 0.082345 2.278941 3 6 0 -0.694847 0.012627 1.369255 4 1 0 -1.260691 0.055823 2.293423 5 6 0 1.320634 0.016535 0.098518 6 1 0 2.397978 0.064460 0.024135 7 6 0 -1.351953 -0.021215 0.109257 8 1 0 -2.429159 0.018978 0.032330 9 6 0 -0.917588 1.775920 -0.971859 10 6 0 0.531011 1.779681 -0.982762 11 1 0 -1.387200 1.736380 -1.956559 12 1 0 0.949652 2.622777 -0.427927 13 1 0 -1.314935 2.621680 -0.405349 14 1 0 0.986643 1.742305 -1.975033 15 1 0 0.731582 -0.050225 -0.809843 16 1 0 -0.753220 -0.092567 -0.791428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084941 0.000000 3 C 1.365857 2.144496 0.000000 4 H 2.145251 2.506767 1.084497 0.000000 5 C 1.419381 2.182696 2.382636 3.388568 0.000000 6 H 2.183923 2.532147 3.373070 4.305299 1.080971 7 C 2.379018 3.386305 1.421453 2.187429 2.672876 8 H 3.372516 4.307817 2.189805 2.545431 3.750378 9 C 3.317556 4.256355 2.939325 3.706552 3.041510 10 C 2.926892 3.745759 3.187035 4.112818 2.213900 11 H 4.259682 5.254377 3.809424 4.571939 3.809668 12 H 3.160952 3.724069 3.570311 4.345183 2.684636 13 H 3.710973 4.495718 3.215725 3.724236 3.739905 14 H 3.761935 4.573726 4.123524 5.110229 2.718353 15 H 2.172568 3.134115 2.605209 3.689263 1.084693 16 H 2.583303 3.667999 2.164030 3.129833 2.259375 6 7 8 9 10 6 H 0.000000 7 C 3.751875 0.000000 8 H 4.827358 1.080697 0.000000 9 C 3.861875 2.141770 2.525883 0.000000 10 C 2.727891 2.825117 3.590695 1.448645 0.000000 11 H 4.587596 2.712559 2.826805 1.091665 2.151671 12 H 2.974390 3.546357 4.290451 2.121229 1.092663 13 H 4.528748 2.692783 2.864806 1.092762 2.109475 14 H 2.967103 3.594899 4.320539 2.152576 1.092519 15 H 1.866962 2.277434 3.271747 2.465932 1.848969 16 H 3.258811 1.083885 1.870774 1.884361 2.278414 11 12 13 14 15 11 H 0.000000 12 H 2.929725 0.000000 13 H 1.787521 2.264700 0.000000 14 H 2.373922 1.780488 2.921381 0.000000 15 H 2.999359 2.708940 3.389827 2.153111 0.000000 16 H 2.259316 3.225678 2.798520 2.791916 1.485519 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 1.494061 0.496535 0.294947 2 1 0 2.272696 0.939323 0.907125 3 6 0 1.279780 -0.852214 0.272004 4 1 0 1.873291 -1.535141 0.869907 5 6 0 0.635853 1.312274 -0.487801 6 1 0 0.732470 2.388915 -0.485051 7 6 0 0.212119 -1.326326 -0.537839 8 1 0 -0.055363 -2.373060 -0.564457 9 6 0 -1.645628 -0.572201 0.215322 10 6 0 -1.409726 0.857067 0.226162 11 1 0 -2.464567 -0.900716 -0.427444 12 1 0 -1.421705 1.273672 1.236216 13 1 0 -1.789110 -0.961005 1.226447 14 1 0 -2.078318 1.441509 -0.410243 15 1 0 -0.127697 0.852721 -1.106154 16 1 0 -0.340456 -0.617019 -1.143109 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8140020 3.3527512 2.2898815 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.4634785879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999611 -0.003059 0.003013 0.027547 Ang= -3.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.190657005699 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 1.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.050101300 -0.002073224 -0.045360656 2 1 0.006029741 0.000018858 0.007138320 3 6 -0.049897821 -0.002197945 -0.043672605 4 1 -0.006061419 -0.000078894 0.006992878 5 6 -0.009306990 0.024960965 0.043900019 6 1 0.007674548 0.000940382 -0.001193185 7 6 0.001338489 0.029173954 0.040557200 8 1 -0.008827823 -0.004249167 0.000170920 9 6 0.066108608 0.031899376 -0.001804512 10 6 -0.055061102 0.041128878 -0.009137560 11 1 -0.009779063 -0.020071663 -0.001468134 12 1 0.011365663 -0.007392071 0.016806582 13 1 -0.012457573 -0.008000327 0.017038989 14 1 0.009268522 -0.018518771 -0.002681816 15 1 0.016331683 -0.029404192 -0.013734748 16 1 -0.016826762 -0.036136161 -0.013551689 ------------------------------------------------------------------- Cartesian Forces: Max 0.066108608 RMS 0.024850335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055344016 RMS 0.014171295 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.24414 -0.02449 0.00375 0.00664 0.00787 Eigenvalues --- 0.01258 0.01528 0.02182 0.02252 0.02596 Eigenvalues --- 0.03080 0.03390 0.03500 0.04335 0.04782 Eigenvalues --- 0.05258 0.06186 0.06854 0.07946 0.09641 Eigenvalues --- 0.10405 0.10596 0.10770 0.10951 0.12405 Eigenvalues --- 0.13968 0.19324 0.27465 0.29740 0.31257 Eigenvalues --- 0.35734 0.36583 0.36798 0.38755 0.39643 Eigenvalues --- 0.39940 0.40698 0.41119 0.41665 0.42064 Eigenvalues --- 0.49571 0.92088 Eigenvectors required to have negative eigenvalues: A26 A25 R10 R13 D16 1 0.49633 0.47037 -0.28321 0.24396 -0.19944 R16 R5 R3 D14 D10 1 0.19654 -0.19084 -0.18809 0.15418 -0.13908 RFO step: Lambda0=4.526958485D-04 Lambda=-7.17328666D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.366 Iteration 1 RMS(Cart)= 0.07532268 RMS(Int)= 0.00419008 Iteration 2 RMS(Cart)= 0.00542499 RMS(Int)= 0.00143988 Iteration 3 RMS(Cart)= 0.00002457 RMS(Int)= 0.00143972 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00143972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05024 0.00924 0.00000 0.00832 0.00832 2.05856 R2 2.58110 0.05534 0.00000 0.02806 0.02784 2.60893 R3 2.68224 -0.03312 0.00000 -0.01791 -0.01662 2.66563 R4 2.04940 0.00912 0.00000 0.00789 0.00789 2.05729 R5 2.68616 -0.03409 0.00000 -0.03238 -0.03393 2.65223 R6 2.04274 0.00777 0.00000 0.00974 0.00974 2.05248 R7 2.04977 0.00583 0.00000 0.01269 0.01407 2.06384 R8 2.04222 0.00863 0.00000 0.00568 0.00568 2.04790 R9 2.04825 0.00833 0.00000 0.00573 0.00458 2.05283 R10 2.73754 -0.01886 0.00000 -0.03154 -0.03119 2.70635 R11 2.06295 0.00626 0.00000 0.00255 0.00255 2.06550 R12 2.06502 0.00717 0.00000 0.00479 0.00479 2.06981 R13 3.56093 0.00753 0.00000 0.04356 0.04251 3.60344 R14 2.06483 0.00718 0.00000 0.00728 0.00728 2.07212 R15 2.06456 0.00693 0.00000 0.00439 0.00439 2.06895 R16 3.49404 0.00906 0.00000 0.15087 0.15185 3.64589 A1 2.12360 -0.00770 0.00000 -0.01470 -0.01582 2.10778 A2 2.10662 -0.01014 0.00000 -0.00908 -0.01022 2.09639 A3 2.05262 0.01761 0.00000 0.02342 0.02562 2.07824 A4 2.12552 -0.00683 0.00000 -0.01382 -0.01372 2.11180 A5 2.04516 0.01595 0.00000 0.00701 0.00624 2.05140 A6 2.11195 -0.00942 0.00000 0.00567 0.00575 2.11769 A7 2.11410 0.00548 0.00000 -0.00459 -0.00794 2.10616 A8 2.09037 -0.00955 0.00000 0.03958 0.04166 2.13204 A9 2.07869 0.00406 0.00000 -0.03559 -0.03863 2.04006 A10 2.12116 0.00593 0.00000 0.00647 0.00691 2.12807 A11 2.07464 -0.01291 0.00000 -0.01301 -0.01463 2.06001 A12 2.08738 0.00697 0.00000 0.00667 0.00715 2.09452 A13 2.00807 0.01129 0.00000 0.03511 0.03449 2.04256 A14 1.94496 -0.00553 0.00000 0.02724 0.02764 1.97260 A15 1.48677 0.02606 0.00000 0.03770 0.03917 1.52594 A16 1.91690 0.00671 0.00000 0.01794 0.01409 1.93100 A17 1.65889 -0.01482 0.00000 -0.02367 -0.02603 1.63286 A18 2.41814 -0.01804 0.00000 -0.08441 -0.08555 2.33259 A19 1.96201 -0.00020 0.00000 0.01286 0.01261 1.97462 A20 2.00841 0.01271 0.00000 0.02686 0.02536 2.03377 A21 1.67619 0.01285 0.00000 0.01705 0.01985 1.69604 A22 1.90477 0.00392 0.00000 0.01417 0.01316 1.91793 A23 2.31121 -0.01625 0.00000 -0.01683 -0.01844 2.29277 A24 1.57664 -0.01171 0.00000 -0.05930 -0.06017 1.51647 A25 1.64719 -0.01891 0.00000 -0.19963 -0.19646 1.45073 A26 1.53690 -0.01562 0.00000 0.01654 0.01293 1.54982 D1 0.00841 0.00107 0.00000 -0.01026 -0.01009 -0.00169 D2 3.11442 -0.00861 0.00000 -0.04658 -0.04623 3.06819 D3 -3.10509 0.01088 0.00000 0.00447 0.00398 -3.10111 D4 0.00092 0.00120 0.00000 -0.03184 -0.03215 -0.03123 D5 -0.00947 -0.00321 0.00000 0.01639 0.01731 0.00784 D6 3.12520 -0.00536 0.00000 -0.08514 -0.08558 3.03961 D7 3.10432 -0.01288 0.00000 0.00170 0.00323 3.10755 D8 -0.04420 -0.01503 0.00000 -0.09983 -0.09967 -0.14387 D9 -3.08019 0.01382 0.00000 0.06373 0.06428 -3.01591 D10 0.06521 0.01830 0.00000 0.02404 0.02367 0.08889 D11 0.02612 0.00427 0.00000 0.02730 0.02759 0.05371 D12 -3.11167 0.00876 0.00000 -0.01239 -0.01301 -3.12468 D13 1.55384 -0.01323 0.00000 0.02320 0.02578 1.57962 D14 -1.59454 -0.01533 0.00000 -0.07615 -0.07332 -1.66786 D15 -1.70598 0.02225 0.00000 0.07975 0.08149 -1.62449 D16 1.43935 0.02665 0.00000 0.04085 0.04169 1.48104 D17 2.19480 0.01513 0.00000 0.06603 0.06588 2.26067 D18 -0.00022 -0.00089 0.00000 0.01238 0.01269 0.01247 D19 -1.62702 0.00435 0.00000 0.06667 0.06701 -1.56001 D20 -0.00194 0.00137 0.00000 -0.01099 -0.01145 -0.01339 D21 -2.19695 -0.01465 0.00000 -0.06463 -0.06464 -2.26159 D22 2.45943 -0.00941 0.00000 -0.01034 -0.01031 2.44911 D23 -2.45947 0.01018 0.00000 0.05532 0.05458 -2.40490 D24 1.62870 -0.00585 0.00000 0.00167 0.00138 1.63008 D25 0.00189 -0.00060 0.00000 0.05596 0.05571 0.05761 D26 2.16265 -0.00386 0.00000 -0.03230 -0.03304 2.12962 D27 -2.11719 0.00978 0.00000 0.00642 0.00455 -2.11264 D28 0.11531 -0.01831 0.00000 -0.08063 -0.07800 0.03731 D29 -2.13338 0.00946 0.00000 0.01538 0.01280 -2.12058 D30 0.10119 0.01131 0.00000 0.04285 0.04165 0.14285 D31 2.13809 -0.00266 0.00000 -0.00553 -0.00628 2.13180 Item Value Threshold Converged? Maximum Force 0.055344 0.000450 NO RMS Force 0.014171 0.000300 NO Maximum Displacement 0.263155 0.001800 NO RMS Displacement 0.078041 0.001200 NO Predicted change in Energy=-2.652221D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656987 0.095384 1.294595 2 1 0 1.236659 0.221601 2.208226 3 6 0 -0.721042 0.022773 1.336877 4 1 0 -1.257201 0.088338 2.282095 5 6 0 1.307437 0.055531 0.043561 6 1 0 2.388087 0.142419 -0.022105 7 6 0 -1.404851 -0.049202 0.113344 8 1 0 -2.485623 0.006760 0.056633 9 6 0 -0.878251 1.769961 -0.955600 10 6 0 0.553652 1.753735 -0.935314 11 1 0 -1.361520 1.740146 -1.935520 12 1 0 0.984828 2.549389 -0.316145 13 1 0 -1.306386 2.566869 -0.338099 14 1 0 1.056144 1.724743 -1.907600 15 1 0 0.772248 -0.162455 -0.883165 16 1 0 -0.816512 -0.129231 -0.796339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089344 0.000000 3 C 1.380588 2.152063 0.000000 4 H 2.153909 2.498511 1.088670 0.000000 5 C 1.410589 2.172179 2.405923 3.404333 0.000000 6 H 2.175458 2.511261 3.395265 4.312817 1.086124 7 C 2.380638 3.382224 1.403499 2.178118 2.715206 8 H 3.378817 4.304752 2.180144 2.543296 3.793396 9 C 3.197584 4.108535 2.886664 3.667986 2.952088 10 C 2.780881 3.563113 3.127927 4.050241 2.100067 11 H 4.148887 5.121245 3.750756 4.530743 3.725322 12 H 2.953660 3.443032 3.467891 4.223069 2.540235 13 H 3.553698 4.295478 3.101709 3.607070 3.644798 14 H 3.614995 4.385435 4.072066 5.057957 2.580009 15 H 2.195998 3.149583 2.681941 3.768346 1.092138 16 H 2.567812 3.655955 2.140755 3.117418 2.291447 6 7 8 9 10 6 H 0.000000 7 C 3.800190 0.000000 8 H 4.876233 1.083704 0.000000 9 C 3.766865 2.174695 2.591744 0.000000 10 C 2.606806 2.861118 3.643222 1.432139 0.000000 11 H 4.502604 2.720567 2.870002 1.093015 2.160667 12 H 2.801625 3.556360 4.318328 2.118366 1.096517 13 H 4.430230 2.656562 2.846150 1.095294 2.116033 14 H 2.798734 3.645214 4.399294 2.156440 1.094842 15 H 1.856154 2.397001 3.394934 2.542366 1.929323 16 H 3.307973 1.086310 1.879357 1.906858 2.332858 11 12 13 14 15 11 H 0.000000 12 H 2.963545 0.000000 13 H 1.799518 2.291386 0.000000 14 H 2.417874 1.793838 2.958725 0.000000 15 H 3.046360 2.778633 3.473762 2.166005 0.000000 16 H 2.255957 3.263498 2.778294 2.859888 1.591478 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 1.367607 0.619392 0.296782 2 1 0 2.058010 1.142222 0.957588 3 6 0 1.322673 -0.760224 0.271037 4 1 0 1.975754 -1.354440 0.907901 5 6 0 0.469132 1.349637 -0.508976 6 1 0 0.460485 2.435468 -0.485279 7 6 0 0.346700 -1.362654 -0.537891 8 1 0 0.171636 -2.432043 -0.524679 9 6 0 -1.562002 -0.660358 0.232134 10 6 0 -1.408643 0.763535 0.226365 11 1 0 -2.355015 -1.077093 -0.394080 12 1 0 -1.373559 1.197190 1.232875 13 1 0 -1.605501 -1.082409 1.241911 14 1 0 -2.108412 1.328169 -0.398288 15 1 0 -0.171206 0.866681 -1.250251 16 1 0 -0.264990 -0.719710 -1.164413 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6701604 3.5590668 2.3670788 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0063450867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999159 0.006813 -0.001561 -0.040415 Ang= 4.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.165901809490 A.U. after 15 cycles NFock= 14 Conv=0.18D-08 -V/T= 1.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027414303 -0.006198045 -0.030221008 2 1 0.004173947 0.000444547 0.005042089 3 6 -0.024602895 -0.001978315 -0.026905227 4 1 -0.003973706 -0.000590487 0.005190740 5 6 -0.010585101 0.027408795 0.023409394 6 1 0.005925101 0.000662414 0.000040858 7 6 0.002996290 0.030936061 0.023311515 8 1 -0.006380402 -0.004336701 -0.000495182 9 6 0.046591122 0.026666304 0.002013151 10 6 -0.035987468 0.037067975 -0.004931995 11 1 -0.006991007 -0.017446319 -0.001083453 12 1 0.008424257 -0.006369153 0.012176770 13 1 -0.009915173 -0.008194422 0.012680170 14 1 0.006174536 -0.015014112 -0.002352281 15 1 0.012103473 -0.030040483 -0.004842347 16 1 -0.015367276 -0.033018059 -0.013033193 ------------------------------------------------------------------- Cartesian Forces: Max 0.046591122 RMS 0.017967572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029560716 RMS 0.010147855 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.23481 -0.01871 0.00635 0.00735 0.01014 Eigenvalues --- 0.01354 0.01546 0.02208 0.02388 0.02639 Eigenvalues --- 0.03165 0.03395 0.03474 0.04310 0.04861 Eigenvalues --- 0.05234 0.06185 0.06945 0.07844 0.09799 Eigenvalues --- 0.10363 0.10576 0.10775 0.10937 0.12350 Eigenvalues --- 0.13822 0.19306 0.27329 0.29965 0.31307 Eigenvalues --- 0.35626 0.36582 0.36764 0.38757 0.39606 Eigenvalues --- 0.39942 0.40706 0.41120 0.41646 0.42049 Eigenvalues --- 0.49505 0.92342 Eigenvectors required to have negative eigenvalues: A25 A26 R10 R13 D16 1 0.50636 0.49657 -0.27900 0.22598 -0.22002 R3 R5 D14 D8 R16 1 -0.18791 -0.17356 0.16468 0.15434 0.15210 RFO step: Lambda0=3.747981275D-04 Lambda=-5.58923820D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.339 Iteration 1 RMS(Cart)= 0.05904523 RMS(Int)= 0.00374414 Iteration 2 RMS(Cart)= 0.00459890 RMS(Int)= 0.00151286 Iteration 3 RMS(Cart)= 0.00002334 RMS(Int)= 0.00151273 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00151273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05856 0.00650 0.00000 0.00654 0.00654 2.06510 R2 2.60893 0.02956 0.00000 0.02014 0.02012 2.62906 R3 2.66563 -0.02282 0.00000 -0.03118 -0.03276 2.63287 R4 2.05729 0.00643 0.00000 0.00666 0.00666 2.06395 R5 2.65223 -0.01919 0.00000 -0.01087 -0.00931 2.64292 R6 2.05248 0.00595 0.00000 0.00510 0.00510 2.05757 R7 2.06384 0.00207 0.00000 0.00125 -0.00017 2.06367 R8 2.04790 0.00617 0.00000 0.00880 0.00880 2.05671 R9 2.05283 0.00349 0.00000 0.01450 0.01590 2.06873 R10 2.70635 -0.01195 0.00000 -0.03911 -0.03907 2.66728 R11 2.06550 0.00454 0.00000 0.00258 0.00258 2.06808 R12 2.06981 0.00506 0.00000 0.00455 0.00455 2.07435 R13 3.60344 0.00581 0.00000 0.16550 0.16643 3.76987 R14 2.07212 0.00557 0.00000 0.00293 0.00293 2.07505 R15 2.06895 0.00532 0.00000 0.00164 0.00164 2.07059 R16 3.64589 0.01009 0.00000 0.08058 0.07965 3.72554 A1 2.10778 -0.00539 0.00000 -0.01265 -0.01260 2.09519 A2 2.09639 -0.00672 0.00000 0.00603 0.00609 2.10248 A3 2.07824 0.01181 0.00000 0.00558 0.00514 2.08337 A4 2.11180 -0.00533 0.00000 -0.01510 -0.01646 2.09534 A5 2.05140 0.01128 0.00000 0.02491 0.02774 2.07914 A6 2.11769 -0.00641 0.00000 -0.00998 -0.01141 2.10629 A7 2.10616 0.00265 0.00000 0.01048 0.01123 2.11739 A8 2.13204 -0.00500 0.00000 -0.01364 -0.01532 2.11671 A9 2.04006 0.00201 0.00000 0.00563 0.00630 2.04637 A10 2.12807 0.00401 0.00000 0.00198 -0.00194 2.12612 A11 2.06001 -0.00758 0.00000 0.04328 0.04535 2.10536 A12 2.09452 0.00374 0.00000 -0.04164 -0.04530 2.04922 A13 2.04256 0.00782 0.00000 0.02843 0.02706 2.06962 A14 1.97260 -0.00213 0.00000 0.02266 0.02295 1.99555 A15 1.52594 0.01949 0.00000 0.04758 0.05029 1.57623 A16 1.93100 0.00436 0.00000 0.01952 0.01614 1.94713 A17 1.63286 -0.01430 0.00000 -0.08561 -0.08738 1.54548 A18 2.33259 -0.01397 0.00000 -0.03843 -0.04138 2.29121 A19 1.97462 0.00213 0.00000 0.03232 0.03091 2.00552 A20 2.03377 0.00788 0.00000 0.03214 0.03108 2.06485 A21 1.69604 0.00690 0.00000 0.01098 0.01137 1.70741 A22 1.91793 0.00222 0.00000 0.01678 0.01415 1.93207 A23 2.29277 -0.01203 0.00000 -0.08131 -0.08067 2.21210 A24 1.51647 -0.00787 0.00000 -0.02026 -0.02105 1.49542 A25 1.45073 -0.01943 0.00000 0.03439 0.03082 1.48155 A26 1.54982 -0.02056 0.00000 -0.15264 -0.15029 1.39953 D1 -0.00169 0.00033 0.00000 0.00852 0.00825 0.00657 D2 3.06819 -0.00717 0.00000 0.00554 0.00584 3.07403 D3 -3.10111 0.00882 0.00000 0.03665 0.03617 -3.06494 D4 -0.03123 0.00132 0.00000 0.03366 0.03376 0.00253 D5 0.00784 -0.00203 0.00000 -0.01288 -0.01322 -0.00538 D6 3.03961 -0.00565 0.00000 0.01493 0.01531 3.05493 D7 3.10755 -0.01043 0.00000 -0.04128 -0.04172 3.06582 D8 -0.14387 -0.01405 0.00000 -0.01347 -0.01319 -0.15705 D9 -3.01591 0.01034 0.00000 -0.02522 -0.02693 -3.04284 D10 0.08889 0.01573 0.00000 0.08761 0.08749 0.17638 D11 0.05371 0.00287 0.00000 -0.02844 -0.02956 0.02415 D12 -3.12468 0.00825 0.00000 0.08439 0.08486 -3.03982 D13 1.57962 -0.00945 0.00000 -0.04616 -0.04763 1.53199 D14 -1.66786 -0.01289 0.00000 -0.01899 -0.01985 -1.68771 D15 -1.62449 0.01630 0.00000 -0.00502 -0.00710 -1.63159 D16 1.48104 0.02158 0.00000 0.10647 0.10326 1.58430 D17 2.26067 0.01255 0.00000 0.07740 0.07795 2.33863 D18 0.01247 -0.00028 0.00000 -0.00955 -0.00994 0.00252 D19 -1.56001 0.00413 0.00000 0.00368 0.00403 -1.55598 D20 -0.01339 0.00049 0.00000 -0.00328 -0.00223 -0.01561 D21 -2.26159 -0.01234 0.00000 -0.09023 -0.09012 -2.35172 D22 2.44911 -0.00794 0.00000 -0.07700 -0.07615 2.37296 D23 -2.40490 0.00624 0.00000 0.00488 0.00527 -2.39962 D24 1.63008 -0.00659 0.00000 -0.08207 -0.08263 1.54746 D25 0.05761 -0.00218 0.00000 -0.06884 -0.06866 -0.01105 D26 2.12962 -0.00269 0.00000 -0.02184 -0.01928 2.11034 D27 -2.11264 0.00633 0.00000 0.01049 0.00944 -2.10319 D28 0.03731 -0.01356 0.00000 -0.08715 -0.08386 -0.04656 D29 -2.12058 0.00527 0.00000 0.04226 0.04195 -2.07863 D30 0.14285 0.00656 0.00000 0.03512 0.03495 0.17780 D31 2.13180 -0.00178 0.00000 0.01215 0.01307 2.14487 Item Value Threshold Converged? Maximum Force 0.029561 0.000450 NO RMS Force 0.010148 0.000300 NO Maximum Displacement 0.189163 0.001800 NO RMS Displacement 0.060628 0.001200 NO Predicted change in Energy=-2.195922D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.673567 0.096013 1.277113 2 1 0 1.224471 0.227435 2.211700 3 6 0 -0.717376 0.069015 1.286325 4 1 0 -1.260515 0.185280 2.226736 5 6 0 1.350045 0.038911 0.060447 6 1 0 2.434082 0.128040 0.010904 7 6 0 -1.404602 -0.018072 0.071357 8 1 0 -2.489693 0.048678 0.019813 9 6 0 -0.875857 1.764759 -0.916429 10 6 0 0.535272 1.777271 -0.944408 11 1 0 -1.417838 1.707592 -1.865460 12 1 0 1.003869 2.534570 -0.302016 13 1 0 -1.321517 2.506837 -0.241410 14 1 0 1.036085 1.731584 -1.917898 15 1 0 0.822549 -0.171821 -0.872241 16 1 0 -0.867886 -0.229332 -0.859088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092804 0.000000 3 C 1.391236 2.156893 0.000000 4 H 2.156484 2.485388 1.092194 0.000000 5 C 1.393255 2.163146 2.403730 3.395476 0.000000 6 H 2.168807 2.513273 3.400275 4.308507 1.088822 7 C 2.405338 3.399024 1.398575 2.169740 2.755258 8 H 3.404300 4.316403 2.178434 2.529832 3.839966 9 C 3.161813 4.069390 2.784383 3.538672 2.981188 10 C 2.789429 3.583016 3.076270 3.976863 2.166906 11 H 4.104501 5.078966 3.620681 4.369011 3.762285 12 H 2.923920 3.419109 3.400658 4.128097 2.545492 13 H 3.478268 4.206599 2.939717 3.388966 3.649524 14 H 3.607577 4.399038 4.013204 4.984317 2.622510 15 H 2.171094 3.135544 2.662476 3.751044 1.092047 16 H 2.654295 3.743839 2.171281 3.138211 2.415930 6 7 8 9 10 6 H 0.000000 7 C 3.841939 0.000000 8 H 4.924422 1.088364 0.000000 9 C 3.807163 2.105654 2.534945 0.000000 10 C 2.690364 2.831634 3.614993 1.411463 0.000000 11 H 4.566509 2.594100 2.730407 1.094381 2.160517 12 H 2.816880 3.529324 4.299792 2.122142 1.098067 13 H 4.452736 2.545564 2.734121 1.097700 2.115216 14 H 2.871589 3.602136 4.360964 2.158602 1.095711 15 H 1.861961 2.423678 3.437343 2.576213 1.971470 16 H 3.433306 1.094725 1.865480 1.994930 2.450018 11 12 13 14 15 11 H 0.000000 12 H 2.998819 0.000000 13 H 1.812626 2.326341 0.000000 14 H 2.454600 1.804688 2.994982 0.000000 15 H 3.088367 2.771748 3.488578 2.182189 0.000000 16 H 2.250979 3.384220 2.841466 2.931104 1.691463 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 1.424961 0.475380 0.293537 2 1 0 2.172504 0.885151 0.977267 3 6 0 1.172571 -0.892659 0.276047 4 1 0 1.716807 -1.557951 0.949903 5 6 0 0.658881 1.321795 -0.505126 6 1 0 0.781605 2.402911 -0.464381 7 6 0 0.155547 -1.386773 -0.547073 8 1 0 -0.139899 -2.434100 -0.528289 9 6 0 -1.583251 -0.496600 0.239025 10 6 0 -1.332467 0.892394 0.233541 11 1 0 -2.385298 -0.886310 -0.395418 12 1 0 -1.206546 1.343527 1.226705 13 1 0 -1.604339 -0.948517 1.239160 14 1 0 -1.953456 1.529983 -0.405551 15 1 0 -0.034312 0.924998 -1.249842 16 1 0 -0.324515 -0.740919 -1.289255 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5929245 3.6431878 2.3956895 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1154897870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998438 -0.002557 0.000991 0.055804 Ang= -6.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.146408870612 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 1.0068 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 0.016656176 -0.004308566 -0.020973555 2 1 0.002610564 0.000019239 0.003714272 3 6 -0.018713130 -0.005109307 -0.022542728 4 1 -0.002919066 -0.000109061 0.003524746 5 6 -0.008495950 0.019910203 0.016668610 6 1 0.003734989 0.000655552 -0.000322876 7 6 0.006669791 0.023948076 0.015984120 8 1 -0.004704529 -0.003292761 0.001368407 9 6 0.032931513 0.027733420 -0.000300336 10 6 -0.026950517 0.035658253 -0.005745874 11 1 -0.004539833 -0.014286233 -0.000889271 12 1 0.006846375 -0.007308740 0.009747755 13 1 -0.007382261 -0.007257446 0.009484288 14 1 0.004474326 -0.014186332 -0.001072713 15 1 0.010163997 -0.024787711 -0.005198062 16 1 -0.010382445 -0.027278586 -0.003446784 ------------------------------------------------------------------- Cartesian Forces: Max 0.035658253 RMS 0.014189673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019436704 RMS 0.007315022 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 --- -0.23042 -0.00163 0.00638 0.00841 0.01322 Eigenvalues --- 0.01505 0.01618 0.02206 0.02479 0.02718 Eigenvalues --- 0.03204 0.03454 0.03525 0.04488 0.04896 Eigenvalues --- 0.05288 0.06214 0.06926 0.07786 0.09859 Eigenvalues --- 0.10524 0.10601 0.10790 0.10928 0.12361 Eigenvalues --- 0.13692 0.19289 0.27425 0.29951 0.31599 Eigenvalues --- 0.35627 0.36583 0.36762 0.38793 0.39601 Eigenvalues --- 0.39949 0.40704 0.41122 0.41650 0.42041 Eigenvalues --- 0.49495 0.92491 Eigenvectors required to have negative eigenvalues: A25 A26 R10 R13 D16 1 0.51880 0.46918 -0.28662 0.23603 -0.20028 R3 R5 D14 R16 D8 1 -0.18381 -0.17220 0.16962 0.16422 0.15860 RFO step: Lambda0=1.292606956D-07 Lambda=-3.58123247D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.347 Iteration 1 RMS(Cart)= 0.05680101 RMS(Int)= 0.00301607 Iteration 2 RMS(Cart)= 0.00357790 RMS(Int)= 0.00126103 Iteration 3 RMS(Cart)= 0.00000905 RMS(Int)= 0.00126100 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00126100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06510 0.00449 0.00000 0.00495 0.00495 2.07005 R2 2.62906 0.01801 0.00000 0.01005 0.01014 2.63920 R3 2.63287 -0.01504 0.00000 -0.00672 -0.00632 2.62655 R4 2.06395 0.00447 0.00000 0.00534 0.00534 2.06929 R5 2.64292 -0.01944 0.00000 -0.01643 -0.01674 2.62619 R6 2.05757 0.00379 0.00000 0.00636 0.00636 2.06394 R7 2.06367 0.00131 0.00000 0.00397 0.00429 2.06796 R8 2.05671 0.00442 0.00000 0.00247 0.00247 2.05917 R9 2.06873 0.00175 0.00000 -0.00326 -0.00366 2.06507 R10 2.66728 -0.00886 0.00000 -0.03052 -0.03060 2.63668 R11 2.06808 0.00377 0.00000 0.00152 0.00152 2.06961 R12 2.07435 0.00392 0.00000 -0.00047 -0.00047 2.07388 R13 3.76987 0.01047 0.00000 0.02169 0.02173 3.79160 R14 2.07505 0.00358 0.00000 0.00491 0.00491 2.07996 R15 2.07059 0.00359 0.00000 0.00376 0.00376 2.07436 R16 3.72554 0.01033 0.00000 0.18224 0.18217 3.90771 A1 2.09519 -0.00430 0.00000 -0.01046 -0.01053 2.08465 A2 2.10248 -0.00463 0.00000 -0.00305 -0.00305 2.09943 A3 2.08337 0.00862 0.00000 0.01208 0.01195 2.09532 A4 2.09534 -0.00338 0.00000 -0.00753 -0.00714 2.08821 A5 2.07914 0.00748 0.00000 0.00796 0.00715 2.08629 A6 2.10629 -0.00444 0.00000 -0.00129 -0.00097 2.10532 A7 2.11739 0.00194 0.00000 0.00278 0.00006 2.11745 A8 2.11671 -0.00321 0.00000 0.01427 0.01149 2.12820 A9 2.04637 0.00104 0.00000 -0.02645 -0.02900 2.01737 A10 2.12612 0.00117 0.00000 -0.00234 -0.00265 2.12347 A11 2.10536 -0.00387 0.00000 -0.01038 -0.01232 2.09303 A12 2.04922 0.00236 0.00000 0.01776 0.01745 2.06668 A13 2.06962 0.00448 0.00000 0.02171 0.02097 2.09059 A14 1.99555 0.00072 0.00000 0.05330 0.05304 2.04859 A15 1.57623 0.01310 0.00000 0.04500 0.04573 1.62196 A16 1.94713 0.00234 0.00000 0.00757 0.00174 1.94887 A17 1.54548 -0.01050 0.00000 -0.04728 -0.04886 1.49662 A18 2.29121 -0.01182 0.00000 -0.10775 -0.10856 2.18265 A19 2.00552 0.00229 0.00000 0.01322 0.01294 2.01846 A20 2.06485 0.00588 0.00000 0.01007 0.00963 2.07448 A21 1.70741 0.00444 0.00000 -0.01236 -0.01250 1.69491 A22 1.93207 0.00163 0.00000 0.01021 0.00989 1.94196 A23 2.21210 -0.00884 0.00000 0.00893 0.00913 2.22122 A24 1.49542 -0.00794 0.00000 -0.04318 -0.04300 1.45242 A25 1.48155 -0.01420 0.00000 -0.16326 -0.16163 1.31991 A26 1.39953 -0.01155 0.00000 0.06124 0.05946 1.45900 D1 0.00657 0.00038 0.00000 -0.02223 -0.02246 -0.01589 D2 3.07403 -0.00506 0.00000 -0.03546 -0.03589 3.03814 D3 -3.06494 0.00558 0.00000 0.00108 0.00057 -3.06437 D4 0.00253 0.00014 0.00000 -0.01215 -0.01286 -0.01033 D5 -0.00538 -0.00131 0.00000 0.04021 0.04034 0.03496 D6 3.05493 -0.00455 0.00000 -0.10151 -0.10229 2.95264 D7 3.06582 -0.00651 0.00000 0.01650 0.01681 3.08264 D8 -0.15705 -0.00975 0.00000 -0.12522 -0.12582 -0.28287 D9 -3.04284 0.00639 0.00000 0.07367 0.07374 -2.96910 D10 0.17638 0.01162 0.00000 -0.00584 -0.00618 0.17020 D11 0.02415 0.00096 0.00000 0.06008 0.05991 0.08406 D12 -3.03982 0.00619 0.00000 -0.01942 -0.02001 -3.05983 D13 1.53199 -0.00452 0.00000 0.08809 0.08791 1.61990 D14 -1.68771 -0.00758 0.00000 -0.04686 -0.04589 -1.73359 D15 -1.63159 0.00965 0.00000 0.06266 0.06377 -1.56782 D16 1.58430 0.01469 0.00000 -0.01263 -0.01274 1.57156 D17 2.33863 0.01118 0.00000 0.07137 0.07201 2.41064 D18 0.00252 -0.00102 0.00000 0.02732 0.02770 0.03023 D19 -1.55598 0.00490 0.00000 0.08201 0.08260 -1.47338 D20 -0.01561 0.00118 0.00000 -0.03169 -0.03170 -0.04732 D21 -2.35172 -0.01102 0.00000 -0.07574 -0.07601 -2.42773 D22 2.37296 -0.00510 0.00000 -0.02105 -0.02112 2.35185 D23 -2.39962 0.00632 0.00000 0.04186 0.04165 -2.35797 D24 1.54746 -0.00588 0.00000 -0.00219 -0.00266 1.54480 D25 -0.01105 0.00005 0.00000 0.05250 0.05224 0.04119 D26 2.11034 -0.00024 0.00000 -0.04541 -0.04731 2.06303 D27 -2.10319 0.00398 0.00000 -0.02450 -0.02843 -2.13162 D28 -0.04656 -0.00816 0.00000 -0.10706 -0.10271 -0.14926 D29 -2.07863 0.00432 0.00000 -0.03900 -0.03847 -2.11710 D30 0.17780 0.00550 0.00000 -0.02576 -0.02563 0.15217 D31 2.14487 -0.00065 0.00000 -0.04432 -0.04453 2.10034 Item Value Threshold Converged? Maximum Force 0.019437 0.000450 NO RMS Force 0.007315 0.000300 NO Maximum Displacement 0.172371 0.001800 NO RMS Displacement 0.058308 0.001200 NO Predicted change in Energy=-1.218352D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664728 0.123432 1.236354 2 1 0 1.224067 0.298439 2.161805 3 6 0 -0.729648 0.057202 1.279067 4 1 0 -1.247938 0.165694 2.237542 5 6 0 1.326597 0.079112 0.014955 6 1 0 2.411981 0.184019 -0.046778 7 6 0 -1.447508 -0.040550 0.093134 8 1 0 -2.531855 0.064598 0.070497 9 6 0 -0.833026 1.777462 -0.930562 10 6 0 0.561996 1.787107 -0.906011 11 1 0 -1.359619 1.680369 -1.885921 12 1 0 1.021495 2.522098 -0.227694 13 1 0 -1.354481 2.460711 -0.248176 14 1 0 1.109041 1.725330 -1.855683 15 1 0 0.832091 -0.263035 -0.899338 16 1 0 -0.923266 -0.225225 -0.847745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095421 0.000000 3 C 1.396602 2.157412 0.000000 4 H 2.159272 2.476725 1.095020 0.000000 5 C 1.389910 2.160458 2.413836 3.402296 0.000000 6 H 2.168638 2.510392 3.412299 4.314332 1.092188 7 C 2.407360 3.395825 1.389718 2.163528 2.777785 8 H 3.403062 4.305253 2.169942 2.520863 3.858879 9 C 3.110404 3.997734 2.802221 3.578664 2.905575 10 C 2.714424 3.473610 3.071723 3.973256 2.085676 11 H 4.033688 4.996924 3.612297 4.394276 3.659660 12 H 2.832723 3.270382 3.378245 4.096383 2.473892 13 H 3.426939 4.139123 2.915431 3.384855 3.595751 14 H 3.510581 4.264910 3.998760 4.974163 2.501329 15 H 2.176820 3.136796 2.699450 3.788185 1.094318 16 H 2.643248 3.733987 2.154202 3.126856 2.428736 6 7 8 9 10 6 H 0.000000 7 C 3.868548 0.000000 8 H 4.946668 1.089668 0.000000 9 C 3.721587 2.175019 2.611904 0.000000 10 C 2.594344 2.894257 3.673216 1.395271 0.000000 11 H 4.454939 2.624108 2.795072 1.095188 2.159680 12 H 2.726315 3.572963 4.330649 2.118432 1.100665 13 H 4.405692 2.526153 2.688702 1.097449 2.135268 14 H 2.710245 3.667718 4.441207 2.151788 1.097703 15 H 1.850073 2.496211 3.516255 2.633860 2.067869 16 H 3.454403 1.092789 1.874760 2.006429 2.501775 11 12 13 14 15 11 H 0.000000 12 H 3.021246 0.000000 13 H 1.814158 2.376857 0.000000 14 H 2.469254 1.814621 3.032128 0.000000 15 H 3.090916 2.871227 3.553013 2.223712 0.000000 16 H 2.213482 3.422622 2.785620 2.991801 1.756522 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 1.290519 0.689866 0.287072 2 1 0 1.927038 1.230193 0.996182 3 6 0 1.304405 -0.706639 0.278245 4 1 0 1.961243 -1.246142 0.968585 5 6 0 0.394874 1.382173 -0.519390 6 1 0 0.328526 2.471913 -0.488729 7 6 0 0.409638 -1.395545 -0.531766 8 1 0 0.279022 -2.474367 -0.451396 9 6 0 -1.497476 -0.688301 0.238579 10 6 0 -1.423542 0.704994 0.245353 11 1 0 -2.204562 -1.192287 -0.428853 12 1 0 -1.333900 1.172522 1.237747 13 1 0 -1.415102 -1.202715 1.204491 14 1 0 -2.101450 1.274682 -0.403375 15 1 0 -0.125695 0.900249 -1.352630 16 1 0 -0.185626 -0.853332 -1.270585 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5266909 3.7268254 2.4178354 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2785261870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996965 0.006952 0.000368 -0.077538 Ang= 8.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.135181643209 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 1.0063 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 0.011326279 -0.004617527 -0.013968778 2 1 0.001897325 0.000075088 0.002349192 3 6 -0.014122846 -0.004461854 -0.016961578 4 1 -0.001697427 -0.000242923 0.002494219 5 6 -0.005715784 0.012684272 0.010925900 6 1 0.002757165 0.001342823 0.000919527 7 6 0.008131951 0.022303321 0.015216596 8 1 -0.003366028 -0.004178018 0.000141446 9 6 0.017141621 0.025189294 -0.001250627 10 6 -0.014818009 0.032669159 -0.005585097 11 1 -0.002755463 -0.012474935 -0.000841267 12 1 0.005093214 -0.006306001 0.007566942 13 1 -0.003904574 -0.005937208 0.007607590 14 1 0.003013224 -0.011107603 -0.000923539 15 1 0.006833795 -0.020201216 -0.002346340 16 1 -0.009814444 -0.024736672 -0.005344186 ------------------------------------------------------------------- Cartesian Forces: Max 0.032669159 RMS 0.011171742 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 0.014709988 RMS 0.005416117 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 --- -0.22710 0.00333 0.00724 0.00833 0.01339 Eigenvalues --- 0.01468 0.01559 0.02195 0.02551 0.02735 Eigenvalues --- 0.03198 0.03431 0.03574 0.04449 0.05025 Eigenvalues --- 0.05218 0.06138 0.06973 0.07884 0.09911 Eigenvalues --- 0.10571 0.10577 0.10778 0.10916 0.12297 Eigenvalues --- 0.13512 0.19263 0.27552 0.29917 0.31530 Eigenvalues --- 0.35512 0.36581 0.36741 0.38740 0.39604 Eigenvalues --- 0.39947 0.40702 0.41119 0.41650 0.42038 Eigenvalues --- 0.49609 0.92324 Eigenvectors required to have negative eigenvalues: A25 A26 R10 R13 D16 1 -0.49809 -0.47453 0.29460 -0.23765 0.20523 R3 R16 R5 D14 D8 1 0.18580 -0.17686 0.16590 -0.16253 -0.15015 RFO step: Lambda0=7.678668705D-05 Lambda=-2.67652731D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.537 Iteration 1 RMS(Cart)= 0.04355906 RMS(Int)= 0.00203481 Iteration 2 RMS(Cart)= 0.00243347 RMS(Int)= 0.00086458 Iteration 3 RMS(Cart)= 0.00000551 RMS(Int)= 0.00086457 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00086457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07005 0.00297 0.00000 0.00499 0.00499 2.07504 R2 2.63920 0.01233 0.00000 0.01088 0.01076 2.64996 R3 2.62655 -0.01054 0.00000 -0.00994 -0.01052 2.61603 R4 2.06929 0.00296 0.00000 0.00576 0.00576 2.07505 R5 2.62619 -0.01471 0.00000 -0.02622 -0.02576 2.60043 R6 2.06394 0.00282 0.00000 0.00453 0.00453 2.06847 R7 2.06796 0.00239 0.00000 0.00435 0.00403 2.07199 R8 2.05917 0.00294 0.00000 0.00677 0.00677 2.06595 R9 2.06507 0.00222 0.00000 0.00689 0.00736 2.07243 R10 2.63668 -0.00192 0.00000 -0.00480 -0.00471 2.63197 R11 2.06961 0.00316 0.00000 0.00298 0.00298 2.07258 R12 2.07388 0.00289 0.00000 0.00237 0.00237 2.07625 R13 3.79160 0.01125 0.00000 0.16902 0.16948 3.96108 R14 2.07996 0.00258 0.00000 0.00006 0.00006 2.08001 R15 2.07436 0.00293 0.00000 0.00093 0.00093 2.07529 R16 3.90771 0.01148 0.00000 0.15844 0.15802 4.06572 A1 2.08465 -0.00313 0.00000 -0.00949 -0.00966 2.07500 A2 2.09943 -0.00358 0.00000 -0.00265 -0.00279 2.09663 A3 2.09532 0.00642 0.00000 0.01027 0.01036 2.10568 A4 2.08821 -0.00319 0.00000 -0.01245 -0.01307 2.07513 A5 2.08629 0.00639 0.00000 0.01240 0.01360 2.09989 A6 2.10532 -0.00344 0.00000 -0.00139 -0.00208 2.10324 A7 2.11745 0.00060 0.00000 -0.00533 -0.00545 2.11201 A8 2.12820 -0.00303 0.00000 0.00046 0.00030 2.12850 A9 2.01737 0.00198 0.00000 -0.00174 -0.00197 2.01540 A10 2.12347 0.00108 0.00000 0.01331 0.01038 2.13385 A11 2.09303 -0.00129 0.00000 0.02295 0.02264 2.11567 A12 2.06668 0.00022 0.00000 -0.03603 -0.03870 2.02798 A13 2.09059 0.00368 0.00000 0.01070 0.00968 2.10027 A14 2.04859 -0.00109 0.00000 0.00866 0.00845 2.05704 A15 1.62196 0.01000 0.00000 0.03068 0.03211 1.65407 A16 1.94887 0.00231 0.00000 0.03003 0.02813 1.97700 A17 1.49662 -0.00929 0.00000 -0.07802 -0.07869 1.41793 A18 2.18265 -0.00822 0.00000 -0.03392 -0.03476 2.14789 A19 2.01846 0.00210 0.00000 0.02755 0.02663 2.04509 A20 2.07448 0.00423 0.00000 0.01506 0.01376 2.08824 A21 1.69491 0.00232 0.00000 0.00931 0.00992 1.70483 A22 1.94196 0.00107 0.00000 0.02508 0.02258 1.96454 A23 2.22122 -0.00683 0.00000 -0.05455 -0.05430 2.16693 A24 1.45242 -0.00529 0.00000 -0.05238 -0.05280 1.39962 A25 1.31991 -0.00636 0.00000 -0.06023 -0.06154 1.25837 A26 1.45900 -0.00801 0.00000 -0.10795 -0.10687 1.35213 D1 -0.01589 0.00007 0.00000 -0.00231 -0.00254 -0.01843 D2 3.03814 -0.00320 0.00000 -0.02093 -0.02088 3.01726 D3 -3.06437 0.00389 0.00000 0.02075 0.02041 -3.04396 D4 -0.01033 0.00061 0.00000 0.00213 0.00207 -0.00826 D5 0.03496 -0.00093 0.00000 -0.01019 -0.01040 0.02457 D6 2.95264 -0.00318 0.00000 -0.04663 -0.04661 2.90603 D7 3.08264 -0.00475 0.00000 -0.03381 -0.03399 3.04865 D8 -0.28287 -0.00700 0.00000 -0.07024 -0.07020 -0.35307 D9 -2.96910 0.00274 0.00000 -0.02249 -0.02350 -2.99260 D10 0.17020 0.00892 0.00000 0.09737 0.09752 0.26772 D11 0.08406 -0.00054 0.00000 -0.04185 -0.04268 0.04138 D12 -3.05983 0.00563 0.00000 0.07801 0.07834 -2.98148 D13 1.61990 -0.00240 0.00000 0.00840 0.00788 1.62778 D14 -1.73359 -0.00466 0.00000 -0.02653 -0.02690 -1.76050 D15 -1.56782 0.00439 0.00000 -0.02196 -0.02222 -1.59003 D16 1.57156 0.01037 0.00000 0.09409 0.09186 1.66342 D17 2.41064 0.00945 0.00000 0.09700 0.09733 2.50797 D18 0.03023 -0.00051 0.00000 -0.00100 -0.00128 0.02895 D19 -1.47338 0.00392 0.00000 0.05259 0.05286 -1.42052 D20 -0.04732 0.00113 0.00000 0.01004 0.01046 -0.03686 D21 -2.42773 -0.00883 0.00000 -0.08796 -0.08815 -2.51588 D22 2.35185 -0.00441 0.00000 -0.03437 -0.03401 2.31783 D23 -2.35797 0.00452 0.00000 0.02480 0.02499 -2.33298 D24 1.54480 -0.00544 0.00000 -0.07321 -0.07362 1.47119 D25 0.04119 -0.00102 0.00000 -0.01961 -0.01948 0.02172 D26 2.06303 -0.00190 0.00000 -0.01207 -0.01074 2.05229 D27 -2.13162 0.00107 0.00000 -0.00436 -0.00493 -2.13655 D28 -0.14926 -0.00472 0.00000 -0.03190 -0.03022 -0.17948 D29 -2.11710 0.00398 0.00000 0.02337 0.02298 -2.09412 D30 0.15217 0.00418 0.00000 0.03092 0.02997 0.18214 D31 2.10034 0.00027 0.00000 0.01286 0.01359 2.11393 Item Value Threshold Converged? Maximum Force 0.014710 0.000450 NO RMS Force 0.005416 0.000300 NO Maximum Displacement 0.144303 0.001800 NO RMS Displacement 0.044887 0.001200 NO Predicted change in Energy=-1.259101D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664510 0.136881 1.205480 2 1 0 1.211309 0.333784 2.137135 3 6 0 -0.736240 0.081342 1.240869 4 1 0 -1.248601 0.218769 2.202301 5 6 0 1.342589 0.083893 -0.000261 6 1 0 2.428676 0.213294 -0.042589 7 6 0 -1.457195 -0.017113 0.072901 8 1 0 -2.546375 0.074318 0.049982 9 6 0 -0.830230 1.789314 -0.898071 10 6 0 0.562403 1.808881 -0.892825 11 1 0 -1.378710 1.647464 -1.837187 12 1 0 1.052780 2.501562 -0.191928 13 1 0 -1.355504 2.436216 -0.182000 14 1 0 1.110664 1.708733 -1.839088 15 1 0 0.879898 -0.318990 -0.908999 16 1 0 -0.975318 -0.301587 -0.870274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098062 0.000000 3 C 1.402297 2.158696 0.000000 4 H 2.158785 2.463460 1.098067 0.000000 5 C 1.384344 2.155954 2.421144 3.403489 0.000000 6 H 2.162359 2.499539 3.417801 4.308355 1.094587 7 C 2.409997 3.391918 1.376088 2.152556 2.802561 8 H 3.413045 4.306242 2.166760 2.517451 3.889301 9 C 3.064263 3.936867 2.738807 3.500564 2.904422 10 C 2.684938 3.431857 3.037024 3.922753 2.093071 11 H 3.964142 4.922315 3.512823 4.286672 3.636553 12 H 2.774026 3.185738 3.333312 4.029868 2.442509 13 H 3.360432 4.048103 2.820191 3.257820 3.584154 14 H 3.455310 4.208440 3.942790 4.911105 2.464788 15 H 2.173759 3.132870 2.719209 3.807871 1.096450 16 H 2.681426 3.772207 2.158870 3.128286 2.505637 6 7 8 9 10 6 H 0.000000 7 C 3.894409 0.000000 8 H 4.977853 1.093251 0.000000 9 C 3.719699 2.144539 2.604835 0.000000 10 C 2.598418 2.888885 3.682675 1.392781 0.000000 11 H 4.446753 2.534839 2.720227 1.096763 2.164670 12 H 2.674240 3.565647 4.347868 2.133463 1.100696 13 H 4.390995 2.468631 2.655288 1.098705 2.139437 14 H 2.683450 3.637052 4.428751 2.158490 1.098196 15 H 1.852755 2.552893 3.579621 2.714701 2.151488 16 H 3.540811 1.096682 1.859139 2.096113 2.611355 11 12 13 14 15 11 H 0.000000 12 H 3.057532 0.000000 13 H 1.833661 2.409192 0.000000 14 H 2.490129 1.828952 3.058948 0.000000 15 H 3.135248 2.915406 3.621700 2.242761 0.000000 16 H 2.212791 3.525760 2.848479 3.054719 1.855702 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 1.271583 0.680543 0.288898 2 1 0 1.894343 1.203451 1.026786 3 6 0 1.262740 -0.721709 0.281934 4 1 0 1.892212 -1.259893 1.002959 5 6 0 0.408395 1.395704 -0.523420 6 1 0 0.349088 2.486883 -0.460724 7 6 0 0.386260 -1.406766 -0.528066 8 1 0 0.255199 -2.490084 -0.461411 9 6 0 -1.475463 -0.676526 0.246390 10 6 0 -1.412874 0.714839 0.251400 11 1 0 -2.138926 -1.198675 -0.453658 12 1 0 -1.285112 1.208788 1.226707 13 1 0 -1.358724 -1.199188 1.205739 14 1 0 -2.052404 1.289851 -0.431532 15 1 0 -0.061967 0.947839 -1.406810 16 1 0 -0.137561 -0.905479 -1.350886 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4487687 3.8305285 2.4523105 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4461961377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.000120 0.002390 0.004102 Ang= -0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.123301078543 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 1.0058 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 0.004318743 -0.004255678 -0.006868731 2 1 0.000979904 -0.000104162 0.001257296 3 6 -0.001262906 -0.003701542 -0.002211473 4 1 -0.000943383 -0.000099829 0.001432656 5 6 -0.005233332 0.008828417 0.005919324 6 1 0.001511811 0.000983155 0.000509609 7 6 0.001225277 0.013875687 -0.001725746 8 1 -0.001900480 -0.002122049 0.001552987 9 6 0.014563467 0.019948948 -0.000995279 10 6 -0.012639213 0.023930029 -0.004831727 11 1 -0.001086057 -0.008022765 0.000005418 12 1 0.002893890 -0.004423885 0.004584944 13 1 -0.002683981 -0.004071413 0.004182656 14 1 0.001381609 -0.007711530 -0.000557921 15 1 0.004762006 -0.014422559 -0.000757719 16 1 -0.005887355 -0.018630824 -0.001496295 ------------------------------------------------------------------- Cartesian Forces: Max 0.023930029 RMS 0.007445052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010794848 RMS 0.003230903 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 --- -0.22213 0.00355 0.00763 0.00936 0.01303 Eigenvalues --- 0.01454 0.01558 0.02216 0.02611 0.02729 Eigenvalues --- 0.03150 0.03389 0.03621 0.04502 0.04990 Eigenvalues --- 0.05202 0.06110 0.06933 0.07736 0.09862 Eigenvalues --- 0.10550 0.10613 0.10891 0.10901 0.12310 Eigenvalues --- 0.13344 0.19236 0.27410 0.30205 0.31727 Eigenvalues --- 0.35488 0.36580 0.36745 0.38771 0.39616 Eigenvalues --- 0.39948 0.40692 0.41121 0.41689 0.42024 Eigenvalues --- 0.49628 0.92259 Eigenvectors required to have negative eigenvalues: A25 A26 R10 R13 R16 1 0.48834 0.45759 -0.29774 0.25462 0.19480 D16 R3 R5 D14 D8 1 -0.19363 -0.18243 -0.16956 0.16092 0.14660 RFO step: Lambda0=2.226694423D-04 Lambda=-1.55468509D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.600 Iteration 1 RMS(Cart)= 0.03727225 RMS(Int)= 0.00180720 Iteration 2 RMS(Cart)= 0.00166151 RMS(Int)= 0.00066377 Iteration 3 RMS(Cart)= 0.00000370 RMS(Int)= 0.00066376 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07504 0.00154 0.00000 0.00348 0.00348 2.07851 R2 2.64996 0.00372 0.00000 -0.00419 -0.00448 2.64547 R3 2.61603 -0.00580 0.00000 0.00059 -0.00012 2.61591 R4 2.07505 0.00168 0.00000 0.00274 0.00274 2.07779 R5 2.60043 -0.00016 0.00000 0.02929 0.02970 2.63013 R6 2.06847 0.00160 0.00000 0.00273 0.00273 2.07120 R7 2.07199 0.00175 0.00000 -0.00205 -0.00245 2.06954 R8 2.06595 0.00168 0.00000 0.00355 0.00355 2.06950 R9 2.07243 0.00089 0.00000 0.00217 0.00282 2.07525 R10 2.63197 -0.00571 0.00000 -0.01447 -0.01419 2.61779 R11 2.07258 0.00158 0.00000 0.00313 0.00313 2.07571 R12 2.07625 0.00161 0.00000 0.00215 0.00215 2.07841 R13 3.96108 0.01079 0.00000 0.19692 0.19699 4.15807 R14 2.08001 0.00142 0.00000 0.00028 0.00028 2.08029 R15 2.07529 0.00187 0.00000 0.00234 0.00234 2.07763 R16 4.06572 0.00943 0.00000 0.14338 0.14337 4.20910 A1 2.07500 -0.00158 0.00000 -0.00144 -0.00108 2.07391 A2 2.09663 -0.00174 0.00000 -0.00290 -0.00255 2.09409 A3 2.10568 0.00310 0.00000 0.00146 0.00038 2.10606 A4 2.07513 -0.00166 0.00000 -0.00003 -0.00023 2.07491 A5 2.09989 0.00313 0.00000 0.00668 0.00680 2.10669 A6 2.10324 -0.00166 0.00000 -0.00882 -0.00898 2.09426 A7 2.11201 -0.00010 0.00000 -0.00140 -0.00159 2.11042 A8 2.12850 -0.00139 0.00000 -0.01460 -0.01603 2.11247 A9 2.01540 0.00093 0.00000 0.00138 0.00100 2.01641 A10 2.13385 -0.00052 0.00000 -0.01715 -0.01941 2.11444 A11 2.11567 -0.00139 0.00000 0.01062 0.00992 2.12559 A12 2.02798 0.00143 0.00000 -0.00442 -0.00675 2.02123 A13 2.10027 0.00170 0.00000 -0.00030 -0.00079 2.09948 A14 2.05704 0.00002 0.00000 0.01611 0.01605 2.07309 A15 1.65407 0.00592 0.00000 0.03151 0.03198 1.68604 A16 1.97700 0.00106 0.00000 0.01777 0.01639 1.99339 A17 1.41793 -0.00618 0.00000 -0.07314 -0.07332 1.34461 A18 2.14789 -0.00495 0.00000 -0.02696 -0.02778 2.12011 A19 2.04509 0.00135 0.00000 0.02172 0.02079 2.06588 A20 2.08824 0.00189 0.00000 0.00574 0.00493 2.09316 A21 1.70483 0.00121 0.00000 -0.00193 -0.00150 1.70333 A22 1.96454 0.00079 0.00000 0.02120 0.01975 1.98429 A23 2.16693 -0.00420 0.00000 -0.03459 -0.03419 2.13273 A24 1.39962 -0.00334 0.00000 -0.04477 -0.04519 1.35443 A25 1.25837 -0.00108 0.00000 -0.06482 -0.06551 1.19286 A26 1.35213 -0.00274 0.00000 -0.10953 -0.10806 1.24407 D1 -0.01843 0.00021 0.00000 0.00403 0.00406 -0.01437 D2 3.01726 -0.00186 0.00000 -0.01981 -0.01986 2.99740 D3 -3.04396 0.00252 0.00000 0.03252 0.03276 -3.01120 D4 -0.00826 0.00045 0.00000 0.00868 0.00883 0.00057 D5 0.02457 -0.00001 0.00000 -0.00123 -0.00142 0.02314 D6 2.90603 -0.00249 0.00000 -0.06946 -0.06924 2.83679 D7 3.04865 -0.00234 0.00000 -0.02997 -0.03034 3.01831 D8 -0.35307 -0.00481 0.00000 -0.09820 -0.09816 -0.45124 D9 -2.99260 0.00135 0.00000 0.00962 0.00985 -2.98275 D10 0.26772 0.00622 0.00000 0.12393 0.12394 0.39166 D11 0.04138 -0.00075 0.00000 -0.01405 -0.01380 0.02759 D12 -2.98148 0.00412 0.00000 0.10026 0.10029 -2.88119 D13 1.62778 0.00111 0.00000 0.04863 0.04774 1.67552 D14 -1.76050 -0.00136 0.00000 -0.01630 -0.01681 -1.77731 D15 -1.59003 0.00069 0.00000 -0.04268 -0.04329 -1.63332 D16 1.66342 0.00539 0.00000 0.06593 0.06598 1.72940 D17 2.50797 0.00619 0.00000 0.07334 0.07360 2.58157 D18 0.02895 -0.00044 0.00000 -0.01120 -0.01133 0.01762 D19 -1.42052 0.00261 0.00000 0.04109 0.04138 -1.37914 D20 -0.03686 0.00082 0.00000 0.00651 0.00690 -0.02996 D21 -2.51588 -0.00581 0.00000 -0.07803 -0.07803 -2.59391 D22 2.31783 -0.00276 0.00000 -0.02574 -0.02532 2.29252 D23 -2.33298 0.00247 0.00000 0.00684 0.00708 -2.32590 D24 1.47119 -0.00415 0.00000 -0.07769 -0.07785 1.39334 D25 0.02172 -0.00111 0.00000 -0.02540 -0.02514 -0.00342 D26 2.05229 -0.00079 0.00000 0.00313 0.00390 2.05619 D27 -2.13655 0.00011 0.00000 -0.00181 -0.00251 -2.13906 D28 -0.17948 -0.00306 0.00000 -0.03000 -0.02848 -0.20796 D29 -2.09412 0.00219 0.00000 0.00974 0.00995 -2.08417 D30 0.18214 0.00216 0.00000 0.01264 0.01253 0.19467 D31 2.11393 0.00062 0.00000 0.00629 0.00671 2.12064 Item Value Threshold Converged? Maximum Force 0.010795 0.000450 NO RMS Force 0.003231 0.000300 NO Maximum Displacement 0.162787 0.001800 NO RMS Displacement 0.037856 0.001200 NO Predicted change in Energy=-7.696386D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664549 0.139379 1.190393 2 1 0 1.207077 0.346387 2.124521 3 6 0 -0.734140 0.088176 1.219307 4 1 0 -1.251561 0.242613 2.177097 5 6 0 1.347663 0.104170 -0.013082 6 1 0 2.432079 0.259004 -0.049838 7 6 0 -1.466608 0.000158 0.039110 8 1 0 -2.556447 0.107672 0.039446 9 6 0 -0.819804 1.802990 -0.870800 10 6 0 0.565077 1.833534 -0.883216 11 1 0 -1.378170 1.615250 -1.797894 12 1 0 1.079820 2.502494 -0.176544 13 1 0 -1.356596 2.424081 -0.138844 14 1 0 1.108569 1.685817 -1.827436 15 1 0 0.907888 -0.367233 -0.898373 16 1 0 -1.024739 -0.387731 -0.888402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099902 0.000000 3 C 1.399924 2.157408 0.000000 4 H 2.157712 2.461389 1.099517 0.000000 5 C 1.384281 2.155871 2.419285 3.401766 0.000000 6 H 2.162555 2.497219 3.415384 4.304499 1.096030 7 C 2.426245 3.408431 1.391805 2.162410 2.816676 8 H 3.420599 4.309134 2.171003 2.508085 3.904465 9 C 3.036349 3.898959 2.704898 3.451212 2.884368 10 C 2.679535 3.416175 3.025697 3.898297 2.088127 11 H 3.909060 4.866092 3.442416 4.207222 3.591529 12 H 2.761390 3.155929 3.326828 4.010240 2.418763 13 H 3.327425 4.001506 2.772810 3.183303 3.565223 14 H 3.419929 4.173936 3.902650 4.867169 2.418812 15 H 2.163056 3.120361 2.718128 3.807052 1.095155 16 H 2.730005 3.820686 2.180223 3.137844 2.576130 6 7 8 9 10 6 H 0.000000 7 C 3.908282 0.000000 8 H 4.991619 1.095130 0.000000 9 C 3.692237 2.120494 2.592022 0.000000 10 C 2.580574 2.887853 3.684266 1.385273 0.000000 11 H 4.406030 2.447637 2.652724 1.098418 2.158817 12 H 2.622576 3.576659 4.359388 2.140063 1.100843 13 H 4.364578 2.432935 2.614800 1.099845 2.143750 14 H 2.635779 3.599580 4.405466 2.155807 1.099434 15 H 1.853467 2.579163 3.620312 2.774085 2.227358 16 H 3.615390 1.098173 1.858078 2.200356 2.731585 11 12 13 14 15 11 H 0.000000 12 H 3.075336 0.000000 13 H 1.845839 2.437970 0.000000 14 H 2.487915 1.842072 3.077891 0.000000 15 H 3.156808 2.964107 3.673718 2.262398 0.000000 16 H 2.228008 3.645451 2.928865 3.119677 1.932762 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 1.253950 0.701458 0.286500 2 1 0 1.855558 1.234850 1.037064 3 6 0 1.259982 -0.698453 0.287372 4 1 0 1.876339 -1.226438 1.029176 5 6 0 0.378676 1.403268 -0.524422 6 1 0 0.289107 2.492823 -0.446122 7 6 0 0.386862 -1.413394 -0.527269 8 1 0 0.279932 -2.498755 -0.427939 9 6 0 -1.444752 -0.689823 0.258942 10 6 0 -1.425369 0.695302 0.253060 11 1 0 -2.053895 -1.238500 -0.472099 12 1 0 -1.295503 1.220626 1.211718 13 1 0 -1.301618 -1.217336 1.213354 14 1 0 -2.034733 1.249340 -0.475275 15 1 0 -0.012198 0.962661 -1.447702 16 1 0 -0.059087 -0.969424 -1.427272 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4057466 3.8844718 2.4731772 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4890477710 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.002554 0.001588 -0.007455 Ang= 0.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.116117129717 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 1.0054 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 -0.002346532 -0.002319048 -0.001642006 2 1 0.000322907 -0.000403136 0.000536132 3 6 -0.003873347 -0.004444338 -0.010694739 4 1 -0.000578277 -0.000207426 0.000168314 5 6 -0.004154533 0.008351173 0.001345331 6 1 0.000826448 0.000631091 0.000503814 7 6 0.010097969 0.013234455 0.007098737 8 1 -0.000846196 -0.001226376 0.001260942 9 6 -0.001123029 0.008740477 0.000901304 10 6 0.001722181 0.011470477 -0.001443228 11 1 -0.000417377 -0.003436092 -0.000322020 12 1 0.001524329 -0.002210179 0.002171236 13 1 -0.001283010 -0.001826303 0.001648640 14 1 0.000473190 -0.003630603 -0.000507351 15 1 0.003170532 -0.010482859 -0.002211510 16 1 -0.003515255 -0.012241314 0.001186403 ------------------------------------------------------------------- Cartesian Forces: Max 0.013234455 RMS 0.004860661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012646097 RMS 0.002421994 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 --- -0.21966 0.00354 0.00754 0.00925 0.01320 Eigenvalues --- 0.01395 0.01617 0.02199 0.02571 0.02798 Eigenvalues --- 0.03146 0.03364 0.03580 0.04526 0.05039 Eigenvalues --- 0.05170 0.06057 0.06889 0.07732 0.09767 Eigenvalues --- 0.10520 0.10555 0.10818 0.10873 0.12201 Eigenvalues --- 0.13207 0.19207 0.27385 0.30158 0.32175 Eigenvalues --- 0.35448 0.36580 0.36743 0.38732 0.39615 Eigenvalues --- 0.39948 0.40678 0.41120 0.41697 0.42042 Eigenvalues --- 0.49579 0.92253 Eigenvectors required to have negative eigenvalues: A25 A26 R10 R13 D16 1 0.48967 0.45945 -0.30100 0.22764 -0.19963 R3 R16 R5 D14 D8 1 -0.17805 0.17795 -0.16914 0.16592 0.16419 RFO step: Lambda0=3.671090436D-05 Lambda=-8.43287976D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.763 Iteration 1 RMS(Cart)= 0.03489761 RMS(Int)= 0.00175248 Iteration 2 RMS(Cart)= 0.00158873 RMS(Int)= 0.00086821 Iteration 3 RMS(Cart)= 0.00000320 RMS(Int)= 0.00086821 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00086821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07851 0.00054 0.00000 0.00242 0.00242 2.08094 R2 2.64547 -0.00234 0.00000 0.00205 0.00216 2.64763 R3 2.61591 -0.00133 0.00000 -0.00301 -0.00284 2.61307 R4 2.07779 0.00039 0.00000 0.00451 0.00451 2.08230 R5 2.63013 -0.01265 0.00000 -0.05518 -0.05524 2.57489 R6 2.07120 0.00089 0.00000 0.00364 0.00364 2.07484 R7 2.06954 0.00189 0.00000 0.01480 0.01500 2.08454 R8 2.06950 0.00072 0.00000 0.00450 0.00450 2.07400 R9 2.07525 -0.00003 0.00000 0.00313 0.00285 2.07810 R10 2.61779 0.00392 0.00000 0.00447 0.00436 2.62215 R11 2.07571 0.00107 0.00000 0.00197 0.00197 2.07768 R12 2.07841 0.00069 0.00000 -0.00088 -0.00088 2.07753 R13 4.15807 0.00482 0.00000 0.19367 0.19393 4.35200 R14 2.08029 0.00076 0.00000 -0.00144 -0.00144 2.07885 R15 2.07763 0.00116 0.00000 0.00188 0.00188 2.07950 R16 4.20910 0.00436 0.00000 0.17553 0.17524 4.38434 A1 2.07391 -0.00095 0.00000 -0.00499 -0.00450 2.06942 A2 2.09409 -0.00069 0.00000 0.00163 0.00218 2.09627 A3 2.10606 0.00146 0.00000 0.00098 -0.00019 2.10587 A4 2.07491 -0.00080 0.00000 -0.01048 -0.00983 2.06508 A5 2.10669 0.00201 0.00000 0.00197 0.00049 2.10718 A6 2.09426 -0.00138 0.00000 0.00541 0.00591 2.10017 A7 2.11042 -0.00018 0.00000 -0.00468 -0.00500 2.10542 A8 2.11247 -0.00103 0.00000 -0.00625 -0.00834 2.10413 A9 2.01641 0.00064 0.00000 -0.01074 -0.01111 2.00530 A10 2.11444 -0.00140 0.00000 0.01160 0.00929 2.12374 A11 2.12559 0.00041 0.00000 -0.01960 -0.02391 2.10168 A12 2.02123 0.00017 0.00000 -0.01930 -0.02122 2.00002 A13 2.09948 0.00021 0.00000 -0.00121 -0.00114 2.09834 A14 2.07309 0.00072 0.00000 0.01487 0.01374 2.08683 A15 1.68604 0.00133 0.00000 0.00172 0.00220 1.68824 A16 1.99339 0.00022 0.00000 0.01748 0.01654 2.00993 A17 1.34461 -0.00156 0.00000 -0.04112 -0.04138 1.30323 A18 2.12011 -0.00230 0.00000 -0.02643 -0.02629 2.09382 A19 2.06588 0.00061 0.00000 0.01930 0.01825 2.08413 A20 2.09316 0.00094 0.00000 -0.00055 -0.00079 2.09238 A21 1.70333 -0.00067 0.00000 0.00801 0.00813 1.71146 A22 1.98429 0.00029 0.00000 0.02185 0.02034 2.00463 A23 2.13273 -0.00090 0.00000 -0.03415 -0.03390 2.09883 A24 1.35443 -0.00160 0.00000 -0.05430 -0.05437 1.30006 A25 1.19286 -0.00532 0.00000 -0.05793 -0.05819 1.13467 A26 1.24407 -0.00489 0.00000 -0.06908 -0.07025 1.17382 D1 -0.01437 0.00024 0.00000 0.00344 0.00317 -0.01120 D2 2.99740 -0.00140 0.00000 -0.02353 -0.02359 2.97381 D3 -3.01120 0.00175 0.00000 0.02203 0.02151 -2.98969 D4 0.00057 0.00011 0.00000 -0.00494 -0.00525 -0.00468 D5 0.02314 -0.00011 0.00000 -0.01599 -0.01616 0.00698 D6 2.83679 -0.00207 0.00000 -0.09659 -0.09667 2.74012 D7 3.01831 -0.00166 0.00000 -0.03534 -0.03534 2.98297 D8 -0.45124 -0.00362 0.00000 -0.11594 -0.11585 -0.56708 D9 -2.98275 0.00075 0.00000 -0.00156 -0.00185 -2.98460 D10 0.39166 0.00498 0.00000 0.14379 0.14327 0.53493 D11 0.02759 -0.00085 0.00000 -0.03000 -0.03031 -0.00273 D12 -2.88119 0.00337 0.00000 0.11535 0.11481 -2.76638 D13 1.67552 0.00073 0.00000 0.07517 0.07474 1.75026 D14 -1.77731 -0.00126 0.00000 -0.00028 -0.00034 -1.77765 D15 -1.63332 -0.00150 0.00000 -0.10154 -0.10021 -1.73353 D16 1.72940 0.00271 0.00000 0.03259 0.03126 1.76066 D17 2.58157 0.00313 0.00000 0.08409 0.08440 2.66597 D18 0.01762 -0.00041 0.00000 0.00072 0.00063 0.01825 D19 -1.37914 0.00177 0.00000 0.05893 0.05884 -1.32030 D20 -0.02996 0.00065 0.00000 0.01384 0.01390 -0.01606 D21 -2.59391 -0.00289 0.00000 -0.06953 -0.06987 -2.66378 D22 2.29252 -0.00070 0.00000 -0.01133 -0.01166 2.28086 D23 -2.32590 0.00208 0.00000 0.03745 0.03776 -2.28814 D24 1.39334 -0.00146 0.00000 -0.04592 -0.04601 1.34733 D25 -0.00342 0.00073 0.00000 0.01229 0.01220 0.00878 D26 2.05619 -0.00007 0.00000 0.00027 -0.00099 2.05520 D27 -2.13906 -0.00013 0.00000 -0.00141 -0.00229 -2.14135 D28 -0.20796 -0.00072 0.00000 -0.00384 -0.00417 -0.21213 D29 -2.08417 0.00218 0.00000 0.02258 0.02372 -2.06045 D30 0.19467 0.00174 0.00000 0.03239 0.03221 0.22688 D31 2.12064 0.00115 0.00000 0.02621 0.02728 2.14792 Item Value Threshold Converged? Maximum Force 0.012646 0.000450 NO RMS Force 0.002422 0.000300 NO Maximum Displacement 0.115319 0.001800 NO RMS Displacement 0.034872 0.001200 NO Predicted change in Energy=-4.746604D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.657739 0.117379 1.183290 2 1 0 1.194595 0.308339 2.125590 3 6 0 -0.742247 0.068177 1.207894 4 1 0 -1.253485 0.212109 2.173355 5 6 0 1.342063 0.122765 -0.018269 6 1 0 2.423601 0.309995 -0.045263 7 6 0 -1.458123 0.030120 0.049156 8 1 0 -2.550344 0.137576 0.042608 9 6 0 -0.820391 1.843535 -0.877945 10 6 0 0.566745 1.873758 -0.895944 11 1 0 -1.380440 1.593286 -1.790379 12 1 0 1.102169 2.523806 -0.188174 13 1 0 -1.366931 2.457088 -0.147545 14 1 0 1.107663 1.663365 -1.830867 15 1 0 0.942035 -0.415780 -0.893915 16 1 0 -1.039994 -0.448755 -0.848146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101185 0.000000 3 C 1.401066 2.156665 0.000000 4 H 2.154526 2.450437 1.101906 0.000000 5 C 1.382778 2.156923 2.418844 3.398245 0.000000 6 H 2.159795 2.494606 3.413426 4.295674 1.097957 7 C 2.402238 3.380222 1.362571 2.141779 2.802530 8 H 3.404902 4.288652 2.152189 2.495491 3.892911 9 C 3.068090 3.929150 2.740205 3.487055 2.894184 10 C 2.723300 3.460405 3.065896 3.936358 2.106516 11 H 3.895533 4.859702 3.423870 4.199399 3.565785 12 H 2.805232 3.204737 3.373572 4.058309 2.418970 13 H 3.368182 4.042979 2.816796 3.231003 3.578327 14 H 3.417258 4.182966 3.898828 4.869801 2.390377 15 H 2.163300 3.115372 2.736535 3.823964 1.103091 16 H 2.707311 3.796009 2.140834 3.100288 2.586411 6 7 8 9 10 6 H 0.000000 7 C 3.892946 0.000000 8 H 4.977708 1.097513 0.000000 9 C 3.683557 2.134172 2.598163 0.000000 10 C 2.572339 2.896948 3.689370 1.387582 0.000000 11 H 4.377555 2.415246 2.616794 1.099461 2.161066 12 H 2.582163 3.581884 4.369005 2.152856 1.100082 13 H 4.357592 2.436633 2.610892 1.099381 2.153945 14 H 2.598401 3.575645 4.383943 2.158220 1.100426 15 H 1.855262 2.617054 3.657867 2.865468 2.320094 16 H 3.635493 1.099684 1.848887 2.302977 2.824528 11 12 13 14 15 11 H 0.000000 12 H 3.097785 0.000000 13 H 1.856136 2.470336 0.000000 14 H 2.489419 1.854408 3.096318 0.000000 15 H 3.199044 3.027356 3.760554 2.286517 0.000000 16 H 2.274563 3.722975 3.006934 3.168473 1.982832 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 1.237623 0.743785 0.286067 2 1 0 1.820859 1.290944 1.043075 3 6 0 1.295384 -0.656071 0.278740 4 1 0 1.932130 -1.156903 1.025680 5 6 0 0.323878 1.415916 -0.504744 6 1 0 0.175334 2.497889 -0.391704 7 6 0 0.449373 -1.383802 -0.503100 8 1 0 0.379331 -2.475580 -0.415633 9 6 0 -1.443139 -0.748016 0.251132 10 6 0 -1.483402 0.638980 0.248594 11 1 0 -1.964825 -1.318308 -0.530804 12 1 0 -1.378339 1.184226 1.198251 13 1 0 -1.291711 -1.284591 1.198653 14 1 0 -2.053646 1.169524 -0.528762 15 1 0 0.018299 1.004818 -1.481693 16 1 0 0.084263 -0.976765 -1.457207 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4381459 3.8180276 2.4443333 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2620734300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999789 -0.001869 0.005305 -0.019733 Ang= -2.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.112824818998 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 1.0053 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 0.003110760 0.000474185 -0.001740108 2 1 0.000125495 0.000073078 -0.000259864 3 6 0.009240651 0.001613551 0.016855318 4 1 0.000015129 0.000307094 0.000374754 5 6 -0.001459245 -0.001509011 0.001764219 6 1 -0.000036755 0.000541867 0.000444745 7 6 -0.011243560 -0.001390261 -0.017415597 8 1 -0.000520667 0.000794390 0.000932786 9 6 0.008022855 0.004543331 -0.000183510 10 6 -0.007507926 0.005424701 -0.001638382 11 1 0.000052912 -0.001197051 0.000362773 12 1 0.000449190 -0.001625815 0.000965926 13 1 -0.000524991 -0.001726009 0.000837772 14 1 -0.000047624 -0.001162749 0.000262096 15 1 0.002488616 -0.001416979 0.000652897 16 1 -0.002164842 -0.003744322 -0.002215825 ------------------------------------------------------------------- Cartesian Forces: Max 0.017415597 RMS 0.004662073 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 0.020373253 RMS 0.002779705 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 --- -0.21771 0.00314 0.00695 0.00955 0.01022 Eigenvalues --- 0.01394 0.01706 0.02241 0.02499 0.02770 Eigenvalues --- 0.03173 0.03355 0.03649 0.04490 0.05020 Eigenvalues --- 0.05167 0.06023 0.06853 0.07666 0.09670 Eigenvalues --- 0.10426 0.10531 0.10752 0.10857 0.12075 Eigenvalues --- 0.13032 0.19186 0.27340 0.30132 0.33601 Eigenvalues --- 0.35456 0.36581 0.36759 0.38926 0.39706 Eigenvalues --- 0.39951 0.40673 0.41128 0.41702 0.42350 Eigenvalues --- 0.49602 0.92324 Eigenvectors required to have negative eigenvalues: A25 A26 R10 R13 D16 1 -0.48748 -0.46110 0.30314 -0.22719 0.20205 R3 R16 D8 R5 D14 1 0.17696 -0.17123 -0.16712 0.16605 -0.16174 RFO step: Lambda0=1.702396346D-05 Lambda=-5.72974481D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.684 Iteration 1 RMS(Cart)= 0.05053941 RMS(Int)= 0.00217231 Iteration 2 RMS(Cart)= 0.00270455 RMS(Int)= 0.00065192 Iteration 3 RMS(Cart)= 0.00000655 RMS(Int)= 0.00065190 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00065190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08094 -0.00015 0.00000 0.00109 0.00109 2.08203 R2 2.64763 0.00208 0.00000 -0.00537 -0.00524 2.64239 R3 2.61307 -0.00203 0.00000 -0.00636 -0.00681 2.60626 R4 2.08230 0.00036 0.00000 -0.00140 -0.00140 2.08090 R5 2.57489 0.02037 0.00000 0.06689 0.06748 2.64236 R6 2.07484 0.00005 0.00000 0.00289 0.00289 2.07773 R7 2.08454 0.00006 0.00000 -0.00465 -0.00521 2.07933 R8 2.07400 0.00059 0.00000 0.00279 0.00279 2.07679 R9 2.07810 0.00112 0.00000 0.00333 0.00380 2.08191 R10 2.62215 -0.00494 0.00000 -0.02644 -0.02656 2.59560 R11 2.07768 -0.00006 0.00000 0.00176 0.00176 2.07944 R12 2.07753 -0.00015 0.00000 0.00065 0.00065 2.07818 R13 4.35200 0.00253 0.00000 0.20541 0.20531 4.55731 R14 2.07885 -0.00012 0.00000 -0.00221 -0.00221 2.07664 R15 2.07950 -0.00002 0.00000 -0.00069 -0.00069 2.07881 R16 4.38434 0.00226 0.00000 0.10295 0.10300 4.48734 A1 2.06942 -0.00033 0.00000 -0.00242 -0.00252 2.06690 A2 2.09627 -0.00076 0.00000 -0.00652 -0.00678 2.08949 A3 2.10587 0.00095 0.00000 0.00718 0.00747 2.11334 A4 2.06508 -0.00043 0.00000 0.00432 0.00355 2.06863 A5 2.10718 0.00012 0.00000 0.00505 0.00638 2.11356 A6 2.10017 0.00020 0.00000 -0.01219 -0.01286 2.08731 A7 2.10542 -0.00133 0.00000 -0.01734 -0.01782 2.08760 A8 2.10413 0.00257 0.00000 0.02884 0.02836 2.13249 A9 2.00530 -0.00088 0.00000 0.00741 0.00713 2.01243 A10 2.12374 -0.00032 0.00000 -0.04834 -0.04915 2.07459 A11 2.10168 -0.00018 0.00000 0.02626 0.02669 2.12837 A12 2.00002 0.00083 0.00000 0.00730 0.00663 2.00665 A13 2.09834 0.00092 0.00000 -0.00429 -0.00467 2.09367 A14 2.08683 -0.00076 0.00000 0.02171 0.02196 2.10880 A15 1.68824 0.00343 0.00000 0.02565 0.02593 1.71417 A16 2.00993 0.00018 0.00000 -0.00042 -0.00122 2.00871 A17 1.30323 -0.00242 0.00000 -0.03952 -0.03966 1.26356 A18 2.09382 -0.00186 0.00000 -0.03510 -0.03559 2.05823 A19 2.08413 0.00003 0.00000 0.02498 0.02427 2.10840 A20 2.09238 0.00014 0.00000 0.00415 0.00356 2.09594 A21 1.71146 0.00229 0.00000 0.02909 0.02960 1.74105 A22 2.00463 0.00022 0.00000 0.00603 0.00416 2.00878 A23 2.09883 -0.00285 0.00000 -0.08153 -0.08121 2.01762 A24 1.30006 -0.00037 0.00000 -0.02684 -0.02725 1.27280 A25 1.13467 0.00095 0.00000 -0.00187 -0.00415 1.13052 A26 1.17382 -0.00237 0.00000 -0.11831 -0.11661 1.05721 D1 -0.01120 0.00019 0.00000 0.02348 0.02371 0.01251 D2 2.97381 -0.00065 0.00000 0.00195 0.00251 2.97632 D3 -2.98969 0.00126 0.00000 0.03639 0.03662 -2.95307 D4 -0.00468 0.00042 0.00000 0.01486 0.01542 0.01074 D5 0.00698 -0.00060 0.00000 -0.05921 -0.05900 -0.05202 D6 2.74012 0.00024 0.00000 -0.00355 -0.00301 2.73711 D7 2.98297 -0.00165 0.00000 -0.07191 -0.07166 2.91131 D8 -0.56708 -0.00080 0.00000 -0.01625 -0.01566 -0.58275 D9 -2.98460 0.00202 0.00000 0.04463 0.04429 -2.94031 D10 0.53493 0.00078 0.00000 0.08943 0.08934 0.62427 D11 -0.00273 0.00111 0.00000 0.02420 0.02436 0.02163 D12 -2.76638 -0.00013 0.00000 0.06899 0.06940 -2.69698 D13 1.75026 -0.00187 0.00000 -0.03373 -0.03431 1.71595 D14 -1.77765 -0.00123 0.00000 0.01301 0.01361 -1.76404 D15 -1.73353 0.00349 0.00000 -0.02730 -0.02919 -1.76272 D16 1.76066 0.00255 0.00000 0.02643 0.02597 1.78664 D17 2.66597 0.00094 0.00000 0.06611 0.06622 2.73219 D18 0.01825 0.00001 0.00000 -0.01498 -0.01508 0.00317 D19 -1.32030 -0.00084 0.00000 -0.00026 -0.00012 -1.32042 D20 -0.01606 0.00004 0.00000 0.02438 0.02468 0.00862 D21 -2.66378 -0.00089 0.00000 -0.05671 -0.05662 -2.72040 D22 2.28086 -0.00174 0.00000 -0.04200 -0.04167 2.23919 D23 -2.28814 0.00008 0.00000 0.03510 0.03510 -2.25304 D24 1.34733 -0.00085 0.00000 -0.04599 -0.04620 1.30113 D25 0.00878 -0.00170 0.00000 -0.03128 -0.03125 -0.02247 D26 2.05520 -0.00082 0.00000 0.00408 0.00486 2.06006 D27 -2.14135 -0.00067 0.00000 -0.00595 -0.00629 -2.14764 D28 -0.21213 -0.00155 0.00000 -0.02402 -0.02276 -0.23489 D29 -2.06045 -0.00031 0.00000 0.04605 0.04591 -2.01454 D30 0.22688 -0.00020 0.00000 0.04915 0.04824 0.27512 D31 2.14792 0.00010 0.00000 0.04892 0.05002 2.19794 Item Value Threshold Converged? Maximum Force 0.020373 0.000450 NO RMS Force 0.002780 0.000300 NO Maximum Displacement 0.185528 0.001800 NO RMS Displacement 0.051689 0.001200 NO Predicted change in Energy=-2.977498D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666905 0.120956 1.171594 2 1 0 1.194403 0.329823 2.116054 3 6 0 -0.731015 0.090552 1.182635 4 1 0 -1.253787 0.288120 2.131447 5 6 0 1.370237 0.101886 -0.014613 6 1 0 2.442779 0.343801 -0.014204 7 6 0 -1.461445 0.026969 -0.007999 8 1 0 -2.546684 0.196984 0.025629 9 6 0 -0.824658 1.847803 -0.843504 10 6 0 0.547551 1.884177 -0.891495 11 1 0 -1.399556 1.593998 -1.746799 12 1 0 1.120359 2.479950 -0.167234 13 1 0 -1.377356 2.420431 -0.084547 14 1 0 1.072538 1.662840 -1.832521 15 1 0 1.011723 -0.444596 -0.899803 16 1 0 -1.107337 -0.546932 -0.879195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101764 0.000000 3 C 1.398294 2.153080 0.000000 4 H 2.153676 2.448593 1.101167 0.000000 5 C 1.379175 2.150026 2.418427 3.394960 0.000000 6 H 2.146975 2.469137 3.401400 4.274519 1.099485 7 C 2.435190 3.414214 1.398278 2.165307 2.832681 8 H 3.412649 4.287570 2.155608 2.472723 3.918282 9 C 3.044237 3.890996 2.683643 3.386310 2.924525 10 C 2.716529 3.446707 3.025531 3.863987 2.149953 11 H 3.867445 4.821659 3.359893 4.094797 3.591465 12 H 2.750079 3.137185 3.310431 3.965428 2.396022 13 H 3.323324 3.978345 2.729807 3.077767 3.595804 14 H 3.400978 4.169296 3.849163 4.797362 2.414538 15 H 2.174725 3.119053 2.767682 3.854592 1.100335 16 H 2.792802 3.877915 2.190695 3.127734 2.703117 6 7 8 9 10 6 H 0.000000 7 C 3.917064 0.000000 8 H 4.991782 1.098990 0.000000 9 C 3.691328 2.102142 2.538891 0.000000 10 C 2.595050 2.875040 3.641707 1.373530 0.000000 11 H 4.396409 2.341545 2.531610 1.100394 2.146387 12 H 2.517011 3.564854 4.323926 2.154075 1.098912 13 H 4.348652 2.396162 2.514594 1.099724 2.154995 14 H 2.631293 3.525056 4.324375 2.147491 1.100059 15 H 1.858433 2.671001 3.732333 2.937781 2.374597 16 H 3.760976 1.101697 1.855758 2.411625 2.940935 11 12 13 14 15 11 H 0.000000 12 H 3.103209 0.000000 13 H 1.856493 2.499792 0.000000 14 H 2.474537 1.855569 3.103439 0.000000 15 H 3.269179 3.016857 3.818471 2.305417 0.000000 16 H 2.328456 3.825118 3.083767 3.247118 2.121630 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 1.368713 0.448556 0.293939 2 1 0 2.043163 0.843360 1.070555 3 6 0 1.081814 -0.919989 0.294563 4 1 0 1.530396 -1.550930 1.077670 5 6 0 0.672239 1.321770 -0.515101 6 1 0 0.758015 2.404799 -0.346110 7 6 0 0.088160 -1.449975 -0.534260 8 1 0 -0.241000 -2.485924 -0.372263 9 6 0 -1.552399 -0.408038 0.266948 10 6 0 -1.302140 0.942347 0.246582 11 1 0 -2.178474 -0.862734 -0.515452 12 1 0 -1.027725 1.477734 1.166183 13 1 0 -1.490972 -0.978450 1.205164 14 1 0 -1.729217 1.570446 -0.549175 15 1 0 0.296660 1.028844 -1.507004 16 1 0 -0.099171 -1.055176 -1.545585 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3572484 3.8659637 2.4660873 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2097759314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993271 -0.000013 0.002111 0.115794 Ang= -13.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.112431636046 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 1.0053 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 -0.001926931 -0.000931017 -0.001356419 2 1 -0.000065421 0.000310379 0.000026250 3 6 -0.008486100 -0.003401458 -0.015465062 4 1 -0.000260524 0.000028061 -0.000644807 5 6 0.001366143 0.001160485 0.000485895 6 1 -0.000089556 -0.001480299 -0.000639446 7 6 0.007923546 -0.000216342 0.019182426 8 1 -0.000390381 -0.001146129 -0.000339112 9 6 -0.007043718 -0.001421948 -0.001640015 10 6 0.007597367 0.002047438 -0.001207736 11 1 -0.000342976 0.001671552 -0.001471511 12 1 -0.000361352 0.000863060 0.000155975 13 1 0.000607201 0.000544382 0.000167515 14 1 0.000317244 -0.000386556 0.000091732 15 1 0.000046379 -0.000085847 0.000977585 16 1 0.001109079 0.002444237 0.001676730 ------------------------------------------------------------------- Cartesian Forces: Max 0.019182426 RMS 0.004339250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018833490 RMS 0.002874997 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 --- -0.21317 0.00295 0.00820 0.00970 0.01129 Eigenvalues --- 0.01386 0.01667 0.02226 0.02531 0.02845 Eigenvalues --- 0.03159 0.03422 0.03672 0.04696 0.05057 Eigenvalues --- 0.05254 0.06011 0.06898 0.07856 0.09842 Eigenvalues --- 0.10335 0.10551 0.10726 0.10830 0.11976 Eigenvalues --- 0.12893 0.19186 0.27281 0.30053 0.34384 Eigenvalues --- 0.35948 0.36580 0.36834 0.39442 0.39920 Eigenvalues --- 0.40233 0.40663 0.41160 0.41772 0.44441 Eigenvalues --- 0.49603 0.92315 Eigenvectors required to have negative eigenvalues: A25 A26 R10 R13 R16 1 0.47991 0.41861 -0.31001 0.28512 0.19647 D16 R3 D14 D8 R5 1 -0.19098 -0.17305 0.16449 0.16305 -0.15046 RFO step: Lambda0=3.494590119D-04 Lambda=-2.04512769D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03095017 RMS(Int)= 0.00064582 Iteration 2 RMS(Cart)= 0.00080141 RMS(Int)= 0.00029924 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00029923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08203 0.00005 0.00000 -0.00004 -0.00004 2.08200 R2 2.64239 0.00053 0.00000 -0.00086 -0.00079 2.64160 R3 2.60626 0.00081 0.00000 0.00587 0.00584 2.61210 R4 2.08090 -0.00043 0.00000 0.00063 0.00063 2.08154 R5 2.64236 -0.01883 0.00000 -0.02849 -0.02839 2.61397 R6 2.07773 -0.00041 0.00000 -0.00071 -0.00071 2.07702 R7 2.07933 -0.00171 0.00000 -0.00116 -0.00125 2.07808 R8 2.07679 0.00020 0.00000 -0.00044 -0.00044 2.07635 R9 2.08191 -0.00041 0.00000 -0.00537 -0.00533 2.07657 R10 2.59560 0.00641 0.00000 0.02402 0.02395 2.61954 R11 2.07944 0.00100 0.00000 0.00008 0.00008 2.07953 R12 2.07818 0.00009 0.00000 -0.00092 -0.00092 2.07726 R13 4.55731 0.00158 0.00000 -0.05748 -0.05749 4.49982 R14 2.07664 0.00038 0.00000 0.00114 0.00114 2.07778 R15 2.07881 0.00015 0.00000 0.00030 0.00030 2.07911 R16 4.48734 0.00136 0.00000 0.03563 0.03562 4.52296 A1 2.06690 -0.00129 0.00000 0.00039 0.00051 2.06741 A2 2.08949 -0.00119 0.00000 -0.00253 -0.00246 2.08704 A3 2.11334 0.00273 0.00000 0.00258 0.00238 2.11572 A4 2.06863 -0.00004 0.00000 0.00127 0.00129 2.06992 A5 2.11356 0.00167 0.00000 -0.00395 -0.00400 2.10956 A6 2.08731 -0.00154 0.00000 0.00244 0.00248 2.08979 A7 2.08760 0.00212 0.00000 0.00349 0.00233 2.08994 A8 2.13249 -0.00376 0.00000 -0.01329 -0.01464 2.11786 A9 2.01243 0.00095 0.00000 -0.01687 -0.01788 1.99455 A10 2.07459 0.00117 0.00000 0.02046 0.02047 2.09507 A11 2.12837 -0.00222 0.00000 -0.01199 -0.01241 2.11596 A12 2.00665 0.00067 0.00000 0.00158 0.00162 2.00827 A13 2.09367 0.00050 0.00000 -0.00183 -0.00183 2.09183 A14 2.10880 -0.00102 0.00000 -0.01090 -0.01109 2.09770 A15 1.71417 -0.00084 0.00000 0.00162 0.00165 1.71582 A16 2.00871 0.00021 0.00000 0.00773 0.00779 2.01650 A17 1.26356 0.00221 0.00000 0.02742 0.02741 1.29098 A18 2.05823 0.00013 0.00000 -0.01082 -0.01092 2.04731 A19 2.10840 -0.00118 0.00000 -0.01181 -0.01198 2.09642 A20 2.09594 0.00123 0.00000 -0.00633 -0.00630 2.08964 A21 1.74105 -0.00121 0.00000 -0.01711 -0.01701 1.72404 A22 2.00878 0.00008 0.00000 0.00904 0.00883 2.01761 A23 2.01762 0.00193 0.00000 0.04240 0.04241 2.06003 A24 1.27280 -0.00040 0.00000 -0.00070 -0.00077 1.27204 A25 1.13052 0.00313 0.00000 -0.05636 -0.05714 1.07338 A26 1.05721 0.00849 0.00000 0.05963 0.05985 1.11706 D1 0.01251 -0.00018 0.00000 -0.01707 -0.01701 -0.00450 D2 2.97632 0.00022 0.00000 -0.01840 -0.01820 2.95812 D3 -2.95307 -0.00166 0.00000 -0.01965 -0.01961 -2.97268 D4 0.01074 -0.00125 0.00000 -0.02098 -0.02080 -0.01006 D5 -0.05202 0.00124 0.00000 0.04623 0.04627 -0.00575 D6 2.73711 -0.00084 0.00000 -0.04666 -0.04643 2.69068 D7 2.91131 0.00273 0.00000 0.04914 0.04920 2.96051 D8 -0.58275 0.00066 0.00000 -0.04375 -0.04350 -0.62624 D9 -2.94031 -0.00196 0.00000 0.00086 0.00075 -2.93956 D10 0.62427 -0.00109 0.00000 -0.02726 -0.02733 0.59694 D11 0.02163 -0.00140 0.00000 -0.00061 -0.00058 0.02105 D12 -2.69698 -0.00053 0.00000 -0.02873 -0.02867 -2.72564 D13 1.71595 0.00319 0.00000 0.05669 0.05605 1.77200 D14 -1.76404 0.00146 0.00000 -0.02868 -0.02816 -1.79220 D15 -1.76272 -0.00190 0.00000 0.02866 0.02832 -1.73440 D16 1.78664 -0.00121 0.00000 -0.00287 -0.00294 1.78370 D17 2.73219 -0.00069 0.00000 -0.04243 -0.04240 2.68979 D18 0.00317 -0.00107 0.00000 -0.01897 -0.01896 -0.01579 D19 -1.32042 0.00002 0.00000 -0.00849 -0.00856 -1.32898 D20 0.00862 0.00011 0.00000 -0.03041 -0.03037 -0.02175 D21 -2.72040 -0.00027 0.00000 -0.00695 -0.00694 -2.72733 D22 2.23919 0.00083 0.00000 0.00353 0.00347 2.24266 D23 -2.25304 0.00138 0.00000 -0.00985 -0.00985 -2.26289 D24 1.30113 0.00100 0.00000 0.01361 0.01358 1.31471 D25 -0.02247 0.00210 0.00000 0.02410 0.02398 0.00151 D26 2.06006 -0.00163 0.00000 -0.01657 -0.01680 2.04326 D27 -2.14764 -0.00089 0.00000 -0.01924 -0.01918 -2.16682 D28 -0.23489 0.00033 0.00000 0.00352 0.00332 -0.23157 D29 -2.01454 0.00219 0.00000 -0.02724 -0.02692 -2.04146 D30 0.27512 0.00096 0.00000 -0.02840 -0.02841 0.24670 D31 2.19794 0.00060 0.00000 -0.02497 -0.02475 2.17319 Item Value Threshold Converged? Maximum Force 0.018833 0.000450 NO RMS Force 0.002875 0.000300 NO Maximum Displacement 0.084714 0.001800 NO RMS Displacement 0.030941 0.001200 NO Predicted change in Energy=-8.880533D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656369 0.131051 1.162599 2 1 0 1.194476 0.350140 2.098699 3 6 0 -0.739910 0.072696 1.195022 4 1 0 -1.252592 0.243291 2.154896 5 6 0 1.346197 0.123463 -0.035207 6 1 0 2.423509 0.341042 -0.045435 7 6 0 -1.475293 0.017326 0.024747 8 1 0 -2.564022 0.162943 0.051882 9 6 0 -0.815251 1.850437 -0.862842 10 6 0 0.570359 1.886140 -0.882055 11 1 0 -1.369813 1.609839 -1.782372 12 1 0 1.116342 2.506635 -0.156921 13 1 0 -1.372643 2.425825 -0.110135 14 1 0 1.109093 1.658840 -1.814030 15 1 0 0.996405 -0.469059 -0.893020 16 1 0 -1.098568 -0.513849 -0.860384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101745 0.000000 3 C 1.397874 2.153011 0.000000 4 H 2.154387 2.450044 1.101501 0.000000 5 C 1.382266 2.151268 2.422371 3.400678 0.000000 6 H 2.150866 2.471420 3.408513 4.285409 1.099112 7 C 2.419012 3.397014 1.383255 2.153646 2.824121 8 H 3.406704 4.283785 2.154599 2.479713 3.911388 9 C 3.037164 3.880801 2.720449 3.446873 2.887780 10 C 2.695987 3.410823 3.052807 3.904508 2.103831 11 H 3.868473 4.819246 3.409466 4.169326 3.555082 12 H 2.756103 3.121601 3.346263 4.009872 2.397322 13 H 3.317036 3.972092 2.764237 3.147735 3.563506 14 H 3.376302 4.126674 3.871570 4.830498 2.361739 15 H 2.168254 3.108167 2.769153 3.854248 1.099673 16 H 2.754662 3.841966 2.167340 3.112700 2.657811 6 7 8 9 10 6 H 0.000000 7 C 3.912847 0.000000 8 H 4.991658 1.098760 0.000000 9 C 3.665514 2.140973 2.596643 0.000000 10 C 2.553708 2.915381 3.696754 1.386203 0.000000 11 H 4.360744 2.410996 2.623763 1.100437 2.156659 12 H 2.531977 3.598087 4.368245 2.158696 1.099515 13 H 4.331428 2.414456 2.562473 1.099239 2.159254 14 H 2.567530 3.571375 4.383048 2.155126 1.100216 15 H 1.846967 2.681074 3.737501 2.943309 2.393448 16 H 3.714836 1.098876 1.854140 2.381202 2.923308 11 12 13 14 15 11 H 0.000000 12 H 3.102789 0.000000 13 H 1.860704 2.490735 0.000000 14 H 2.479592 1.861403 3.106531 0.000000 15 H 3.272881 3.067732 3.821734 2.321403 0.000000 16 H 2.331027 3.811038 3.046257 3.240954 2.095706 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 1.165983 0.819596 0.293237 2 1 0 1.681815 1.405666 1.070593 3 6 0 1.324033 -0.569313 0.291550 4 1 0 1.961377 -1.028367 1.063799 5 6 0 0.231114 1.435329 -0.517659 6 1 0 0.005772 2.501925 -0.377514 7 6 0 0.538529 -1.372011 -0.515949 8 1 0 0.536418 -2.461446 -0.373125 9 6 0 -1.383624 -0.830396 0.255896 10 6 0 -1.516079 0.549450 0.249569 11 1 0 -1.871720 -1.431136 -0.526303 12 1 0 -1.424214 1.116788 1.186916 13 1 0 -1.166076 -1.360525 1.193959 14 1 0 -2.096801 1.038133 -0.546940 15 1 0 0.008423 1.054693 -1.525034 16 1 0 0.205268 -1.031663 -1.506216 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3700845 3.8556081 2.4584375 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1804493139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989098 0.002327 0.000541 -0.147242 Ang= 16.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111825457040 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 1.0052 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 -0.000831760 -0.001006487 0.001067465 2 1 -0.000106902 0.000161073 0.000075475 3 6 -0.000462558 0.000340898 -0.002643371 4 1 0.000085950 0.000052849 -0.000003174 5 6 0.001767425 -0.000500742 0.001573065 6 1 0.000443140 0.000165406 0.000131676 7 6 0.000836433 0.001897203 0.002406995 8 1 0.000204705 -0.000205217 -0.000121783 9 6 0.003598388 -0.000927324 0.000045731 10 6 -0.004373144 -0.001820169 -0.000446994 11 1 0.000004210 -0.000305978 0.000836795 12 1 -0.000174110 0.000049582 -0.000130429 13 1 0.000198869 0.000031914 -0.000337380 14 1 0.000053385 0.001398862 -0.000626303 15 1 -0.001291689 0.000838969 -0.000947421 16 1 0.000047658 -0.000170837 -0.000880348 ------------------------------------------------------------------- Cartesian Forces: Max 0.004373144 RMS 0.001210809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004054549 RMS 0.000817459 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 --- -0.21018 0.00293 0.00901 0.00960 0.01307 Eigenvalues --- 0.01420 0.01542 0.02207 0.02627 0.02833 Eigenvalues --- 0.03328 0.03423 0.03663 0.04699 0.05180 Eigenvalues --- 0.05262 0.06335 0.07549 0.07841 0.09744 Eigenvalues --- 0.10509 0.10632 0.10770 0.11008 0.12021 Eigenvalues --- 0.12918 0.19292 0.27989 0.30064 0.34422 Eigenvalues --- 0.36034 0.36595 0.36881 0.39447 0.39929 Eigenvalues --- 0.40221 0.40691 0.41166 0.41929 0.44492 Eigenvalues --- 0.49612 0.92341 Eigenvectors required to have negative eigenvalues: A25 A26 R10 R13 R16 1 0.45976 0.43387 -0.30021 0.29323 0.21702 D16 R3 D14 D21 D8 1 -0.19331 -0.17687 0.16150 -0.15579 0.15263 RFO step: Lambda0=1.701445483D-05 Lambda=-3.60022692D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01426165 RMS(Int)= 0.00012729 Iteration 2 RMS(Cart)= 0.00020990 RMS(Int)= 0.00003413 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08200 0.00004 0.00000 -0.00043 -0.00043 2.08156 R2 2.64160 -0.00050 0.00000 -0.00019 -0.00017 2.64143 R3 2.61210 0.00035 0.00000 -0.00078 -0.00076 2.61134 R4 2.08154 -0.00003 0.00000 0.00038 0.00038 2.08192 R5 2.61397 -0.00183 0.00000 -0.00197 -0.00198 2.61200 R6 2.07702 0.00047 0.00000 -0.00031 -0.00031 2.07671 R7 2.07808 0.00160 0.00000 0.00123 0.00123 2.07931 R8 2.07635 -0.00023 0.00000 -0.00040 -0.00040 2.07596 R9 2.07657 0.00123 0.00000 0.00408 0.00406 2.08063 R10 2.61954 -0.00405 0.00000 -0.00901 -0.00903 2.61051 R11 2.07953 -0.00063 0.00000 -0.00065 -0.00065 2.07888 R12 2.07726 -0.00032 0.00000 0.00063 0.00063 2.07790 R13 4.49982 -0.00146 0.00000 -0.03384 -0.03385 4.46597 R14 2.07778 -0.00014 0.00000 0.00088 0.00088 2.07866 R15 2.07911 0.00027 0.00000 0.00049 0.00049 2.07959 R16 4.52296 -0.00005 0.00000 -0.02699 -0.02698 4.49598 A1 2.06741 0.00020 0.00000 0.00065 0.00064 2.06805 A2 2.08704 0.00032 0.00000 0.00345 0.00343 2.09047 A3 2.11572 -0.00060 0.00000 -0.00525 -0.00524 2.11049 A4 2.06992 -0.00073 0.00000 -0.00319 -0.00319 2.06673 A5 2.10956 0.00122 0.00000 0.00598 0.00597 2.11553 A6 2.08979 -0.00042 0.00000 -0.00152 -0.00153 2.08826 A7 2.08994 0.00031 0.00000 0.00738 0.00738 2.09732 A8 2.11786 -0.00050 0.00000 -0.00610 -0.00614 2.11172 A9 1.99455 0.00043 0.00000 -0.00053 -0.00050 1.99405 A10 2.09507 -0.00004 0.00000 0.00106 0.00103 2.09610 A11 2.11596 -0.00005 0.00000 0.00018 0.00012 2.11608 A12 2.00827 -0.00020 0.00000 -0.00663 -0.00664 2.00163 A13 2.09183 0.00032 0.00000 0.00368 0.00370 2.09553 A14 2.09770 -0.00025 0.00000 0.00155 0.00151 2.09921 A15 1.71582 0.00081 0.00000 0.00346 0.00347 1.71929 A16 2.01650 -0.00008 0.00000 -0.00712 -0.00711 2.00939 A17 1.29098 -0.00068 0.00000 -0.00326 -0.00326 1.28771 A18 2.04731 -0.00012 0.00000 0.00344 0.00341 2.05072 A19 2.09642 -0.00040 0.00000 -0.00600 -0.00606 2.09036 A20 2.08964 0.00023 0.00000 0.00410 0.00409 2.09372 A21 1.72404 -0.00001 0.00000 -0.00553 -0.00550 1.71854 A22 2.01761 -0.00009 0.00000 -0.00477 -0.00485 2.01276 A23 2.06003 -0.00009 0.00000 0.00322 0.00318 2.06321 A24 1.27204 0.00096 0.00000 0.02272 0.02268 1.29472 A25 1.07338 0.00240 0.00000 0.02556 0.02557 1.09895 A26 1.11706 -0.00048 0.00000 -0.00787 -0.00803 1.10903 D1 -0.00450 0.00010 0.00000 -0.00066 -0.00066 -0.00516 D2 2.95812 0.00049 0.00000 0.00728 0.00729 2.96542 D3 -2.97268 0.00063 0.00000 0.00657 0.00652 -2.96615 D4 -0.01006 0.00101 0.00000 0.01451 0.01448 0.00443 D5 -0.00575 0.00008 0.00000 0.01703 0.01705 0.01130 D6 2.69068 0.00083 0.00000 0.01892 0.01891 2.70959 D7 2.96051 -0.00046 0.00000 0.00944 0.00948 2.96999 D8 -0.62624 0.00029 0.00000 0.01132 0.01135 -0.61490 D9 -2.93956 -0.00046 0.00000 -0.02395 -0.02398 -2.96354 D10 0.59694 0.00044 0.00000 -0.00653 -0.00659 0.59035 D11 0.02105 -0.00009 0.00000 -0.01607 -0.01608 0.00497 D12 -2.72564 0.00080 0.00000 0.00134 0.00131 -2.72433 D13 1.77200 -0.00119 0.00000 -0.01687 -0.01679 1.75522 D14 -1.79220 -0.00049 0.00000 -0.01309 -0.01303 -1.80524 D15 -1.73440 -0.00119 0.00000 -0.00736 -0.00734 -1.74174 D16 1.78370 -0.00037 0.00000 0.00768 0.00763 1.79133 D17 2.68979 0.00001 0.00000 -0.00199 -0.00200 2.68779 D18 -0.01579 0.00071 0.00000 0.01652 0.01652 0.00073 D19 -1.32898 -0.00039 0.00000 -0.00665 -0.00664 -1.33562 D20 -0.02175 0.00006 0.00000 0.00474 0.00473 -0.01702 D21 -2.72733 0.00076 0.00000 0.02325 0.02326 -2.70408 D22 2.24266 -0.00035 0.00000 0.00008 0.00010 2.24276 D23 -2.26289 -0.00032 0.00000 -0.00379 -0.00379 -2.26669 D24 1.31471 0.00039 0.00000 0.01472 0.01473 1.32944 D25 0.00151 -0.00072 0.00000 -0.00845 -0.00843 -0.00692 D26 2.04326 0.00024 0.00000 0.00544 0.00542 2.04868 D27 -2.16682 0.00037 0.00000 0.00838 0.00837 -2.15845 D28 -0.23157 -0.00001 0.00000 -0.00149 -0.00152 -0.23309 D29 -2.04146 0.00062 0.00000 -0.00125 -0.00123 -2.04269 D30 0.24670 0.00003 0.00000 -0.01165 -0.01169 0.23502 D31 2.17319 0.00037 0.00000 -0.00721 -0.00715 2.16604 Item Value Threshold Converged? Maximum Force 0.004055 0.000450 NO RMS Force 0.000817 0.000300 NO Maximum Displacement 0.052368 0.001800 NO RMS Displacement 0.014261 0.001200 NO Predicted change in Energy=-1.728409D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661413 0.124116 1.170226 2 1 0 1.194832 0.334634 2.110696 3 6 0 -0.735604 0.082676 1.190935 4 1 0 -1.251119 0.257350 2.148790 5 6 0 1.354337 0.118819 -0.025340 6 1 0 2.435862 0.313330 -0.037680 7 6 0 -1.468038 0.029939 0.019926 8 1 0 -2.557796 0.166322 0.045144 9 6 0 -0.817612 1.840879 -0.861136 10 6 0 0.562831 1.885267 -0.888199 11 1 0 -1.379273 1.598736 -1.775529 12 1 0 1.103426 2.511676 -0.163405 13 1 0 -1.376117 2.416072 -0.108613 14 1 0 1.101079 1.678858 -1.825604 15 1 0 0.988549 -0.455504 -0.889672 16 1 0 -1.092115 -0.506409 -0.865097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101517 0.000000 3 C 1.397784 2.153143 0.000000 4 H 2.152468 2.447468 1.101705 0.000000 5 C 1.381864 2.152828 2.418364 3.396238 0.000000 6 H 2.154880 2.481154 3.408942 4.286912 1.098946 7 C 2.422111 3.399270 1.382210 2.151937 2.824137 8 H 3.410410 4.286846 2.154116 2.478107 3.913056 9 C 3.043226 3.892363 2.703516 3.428578 2.895067 10 C 2.710809 3.434714 3.042707 3.894077 2.119280 11 H 3.875097 4.829774 3.393031 4.149219 3.567344 12 H 2.770270 3.149508 3.334114 3.996514 2.409935 13 H 3.322653 3.983403 2.746602 3.125952 3.569270 14 H 3.403751 4.160550 3.875655 4.832114 2.395581 15 H 2.164753 3.109514 2.755225 3.841423 1.100326 16 H 2.759522 3.846144 2.168269 3.113218 2.661058 6 7 8 9 10 6 H 0.000000 7 C 3.914596 0.000000 8 H 4.996507 1.098548 0.000000 9 C 3.687354 2.116325 2.579481 0.000000 10 C 2.588940 2.896786 3.682963 1.381422 0.000000 11 H 4.384933 2.385930 2.599149 1.100095 2.154350 12 H 2.573697 3.578416 4.353014 2.151090 1.099980 13 H 4.354048 2.391361 2.545856 1.099575 2.156161 14 H 2.615909 3.567251 4.378907 2.153561 1.100474 15 H 1.847081 2.664178 3.719827 2.921714 2.379170 16 H 3.715267 1.101024 1.851844 2.363288 2.908522 11 12 13 14 15 11 H 0.000000 12 H 3.097773 0.000000 13 H 1.856517 2.481991 0.000000 14 H 2.482151 1.859165 3.102908 0.000000 15 H 3.257488 3.056930 3.801007 2.333266 0.000000 16 H 2.311490 3.797580 3.032132 3.241614 2.081432 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 1.259915 0.689299 0.289823 2 1 0 1.848465 1.208191 1.062932 3 6 0 1.245041 -0.708406 0.289267 4 1 0 1.826922 -1.239180 1.059622 5 6 0 0.395268 1.408959 -0.512687 6 1 0 0.302343 2.496840 -0.387936 7 6 0 0.371195 -1.415074 -0.515418 8 1 0 0.255037 -2.499441 -0.383269 9 6 0 -1.458077 -0.679062 0.253272 10 6 0 -1.450599 0.702340 0.252041 11 1 0 -2.007361 -1.227921 -0.525990 12 1 0 -1.298032 1.248503 1.194583 13 1 0 -1.296348 -1.233481 1.188969 14 1 0 -1.995254 1.254198 -0.528885 15 1 0 0.110882 1.042554 -1.510480 16 1 0 0.076890 -1.038598 -1.507337 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3786049 3.8637383 2.4602871 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2424157341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998490 -0.001318 -0.001249 0.054896 Ang= -6.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111717553144 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 1.0052 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 -0.001000818 0.000798172 -0.000087957 2 1 0.000038242 -0.000094351 0.000079296 3 6 0.000034662 -0.000678595 0.000402571 4 1 -0.000048546 0.000023260 0.000035679 5 6 0.001035478 -0.000969332 -0.000172910 6 1 -0.000193010 0.001128090 0.000205225 7 6 0.000719798 -0.000208761 0.000064113 8 1 -0.000110623 0.000284933 0.000091825 9 6 -0.002669836 -0.000532176 0.000003288 10 6 0.002142654 0.000035690 0.000129881 11 1 0.000005954 0.000091613 -0.000337252 12 1 0.000385141 -0.000591291 0.000026298 13 1 0.000308509 0.000733079 -0.000107620 14 1 0.000076208 -0.000154799 0.000292762 15 1 -0.000500800 0.000486502 -0.000829141 16 1 -0.000223012 -0.000352033 0.000203942 ------------------------------------------------------------------- Cartesian Forces: Max 0.002669836 RMS 0.000663692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002270821 RMS 0.000451287 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 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21392 0.00078 0.00796 0.00986 0.01206 Eigenvalues --- 0.01403 0.02111 0.02374 0.02517 0.02869 Eigenvalues --- 0.03401 0.03651 0.03944 0.04679 0.05166 Eigenvalues --- 0.05260 0.06758 0.07853 0.08762 0.09755 Eigenvalues --- 0.10583 0.10648 0.10765 0.11109 0.12151 Eigenvalues --- 0.13108 0.19521 0.28521 0.30071 0.34525 Eigenvalues --- 0.36198 0.36600 0.36945 0.39449 0.39963 Eigenvalues --- 0.40221 0.40740 0.41176 0.41940 0.44744 Eigenvalues --- 0.49848 0.92398 Eigenvectors required to have negative eigenvalues: A25 A26 R13 R10 R16 1 0.45020 0.42659 0.30877 -0.29892 0.22646 D16 R3 D14 D21 D8 1 -0.19659 -0.17498 0.17143 -0.16511 0.15015 RFO step: Lambda0=3.873821442D-06 Lambda=-2.20105870D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03620663 RMS(Int)= 0.00077159 Iteration 2 RMS(Cart)= 0.00091115 RMS(Int)= 0.00014305 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00014304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08156 0.00007 0.00000 0.00053 0.00053 2.08209 R2 2.64143 -0.00026 0.00000 0.00358 0.00365 2.64508 R3 2.61134 0.00076 0.00000 -0.00117 -0.00107 2.61028 R4 2.08192 0.00006 0.00000 -0.00037 -0.00037 2.08155 R5 2.61200 -0.00022 0.00000 0.00417 0.00414 2.61614 R6 2.07671 0.00001 0.00000 -0.00106 -0.00106 2.07565 R7 2.07931 0.00074 0.00000 0.00182 0.00184 2.08116 R8 2.07596 0.00015 0.00000 -0.00064 -0.00064 2.07531 R9 2.08063 -0.00015 0.00000 -0.00371 -0.00378 2.07686 R10 2.61051 0.00227 0.00000 0.00721 0.00714 2.61765 R11 2.07888 0.00026 0.00000 0.00011 0.00011 2.07899 R12 2.07790 0.00015 0.00000 -0.00069 -0.00069 2.07721 R13 4.46597 0.00059 0.00000 -0.03045 -0.03050 4.43547 R14 2.07866 -0.00013 0.00000 0.00094 0.00094 2.07960 R15 2.07959 -0.00018 0.00000 -0.00159 -0.00159 2.07800 R16 4.49598 -0.00107 0.00000 -0.10297 -0.10294 4.39304 A1 2.06805 -0.00037 0.00000 -0.00492 -0.00496 2.06308 A2 2.09047 -0.00026 0.00000 0.00036 0.00031 2.09077 A3 2.11049 0.00065 0.00000 0.00402 0.00410 2.11459 A4 2.06673 0.00011 0.00000 -0.00165 -0.00166 2.06507 A5 2.11553 -0.00021 0.00000 -0.00470 -0.00475 2.11078 A6 2.08826 0.00004 0.00000 0.00519 0.00521 2.09347 A7 2.09732 -0.00030 0.00000 -0.00364 -0.00412 2.09319 A8 2.11172 -0.00026 0.00000 -0.00304 -0.00331 2.10841 A9 1.99405 0.00074 0.00000 0.02662 0.02622 2.02027 A10 2.09610 -0.00022 0.00000 0.00891 0.00895 2.10505 A11 2.11608 0.00029 0.00000 0.00831 0.00804 2.12412 A12 2.00163 0.00000 0.00000 -0.00868 -0.00875 1.99288 A13 2.09553 0.00009 0.00000 0.00295 0.00300 2.09854 A14 2.09921 -0.00043 0.00000 0.00005 0.00002 2.09924 A15 1.71929 -0.00039 0.00000 0.00443 0.00405 1.72335 A16 2.00939 0.00021 0.00000 -0.00303 -0.00303 2.00636 A17 1.28771 0.00044 0.00000 -0.01306 -0.01295 1.27476 A18 2.05072 0.00047 0.00000 0.00714 0.00735 2.05807 A19 2.09036 0.00026 0.00000 -0.00642 -0.00645 2.08390 A20 2.09372 0.00013 0.00000 0.00773 0.00782 2.10154 A21 1.71854 0.00028 0.00000 -0.01613 -0.01649 1.70206 A22 2.01276 -0.00023 0.00000 -0.00704 -0.00716 2.00560 A23 2.06321 -0.00031 0.00000 0.00217 0.00208 2.06529 A24 1.29472 -0.00044 0.00000 0.03486 0.03503 1.32975 A25 1.09895 -0.00081 0.00000 0.02117 0.02119 1.12014 A26 1.10903 0.00038 0.00000 0.04462 0.04466 1.15369 D1 -0.00516 0.00003 0.00000 0.00050 0.00054 -0.00462 D2 2.96542 -0.00037 0.00000 -0.00677 -0.00674 2.95868 D3 -2.96615 -0.00006 0.00000 0.00388 0.00397 -2.96218 D4 0.00443 -0.00046 0.00000 -0.00339 -0.00331 0.00111 D5 0.01130 -0.00062 0.00000 0.00428 0.00437 0.01567 D6 2.70959 0.00004 0.00000 0.06313 0.06309 2.77268 D7 2.96999 -0.00054 0.00000 0.00033 0.00036 2.97035 D8 -0.61490 0.00012 0.00000 0.05918 0.05908 -0.55582 D9 -2.96354 0.00046 0.00000 -0.00867 -0.00853 -2.97206 D10 0.59035 0.00028 0.00000 -0.03092 -0.03084 0.55951 D11 0.00497 0.00006 0.00000 -0.01671 -0.01661 -0.01164 D12 -2.72433 -0.00013 0.00000 -0.03895 -0.03892 -2.76326 D13 1.75522 0.00028 0.00000 -0.01945 -0.01982 1.73540 D14 -1.80524 0.00067 0.00000 0.02945 0.02972 -1.77552 D15 -1.74174 0.00020 0.00000 0.02262 0.02273 -1.71901 D16 1.79133 0.00007 0.00000 -0.00216 -0.00190 1.78942 D17 2.68779 0.00011 0.00000 0.06694 0.06699 2.75478 D18 0.00073 -0.00023 0.00000 0.08300 0.08300 0.08373 D19 -1.33562 0.00012 0.00000 0.05163 0.05167 -1.28396 D20 -0.01702 0.00042 0.00000 0.06779 0.06773 0.05072 D21 -2.70408 0.00007 0.00000 0.08385 0.08375 -2.62033 D22 2.24276 0.00043 0.00000 0.05247 0.05241 2.29517 D23 -2.26669 0.00040 0.00000 0.05437 0.05431 -2.21238 D24 1.32944 0.00006 0.00000 0.07042 0.07032 1.39976 D25 -0.00692 0.00041 0.00000 0.03905 0.03899 0.03207 D26 2.04868 -0.00042 0.00000 -0.04342 -0.04363 2.00504 D27 -2.15845 -0.00023 0.00000 -0.04159 -0.04164 -2.20009 D28 -0.23309 0.00014 0.00000 -0.05171 -0.05185 -0.28494 D29 -2.04269 0.00003 0.00000 -0.05052 -0.05049 -2.09319 D30 0.23502 0.00041 0.00000 -0.07095 -0.07106 0.16395 D31 2.16604 -0.00003 0.00000 -0.06293 -0.06274 2.10330 Item Value Threshold Converged? Maximum Force 0.002271 0.000450 NO RMS Force 0.000451 0.000300 NO Maximum Displacement 0.118670 0.001800 NO RMS Displacement 0.036131 0.001200 NO Predicted change in Energy=-1.172643D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665842 0.123692 1.165163 2 1 0 1.208252 0.344679 2.098390 3 6 0 -0.732391 0.075712 1.208142 4 1 0 -1.232029 0.256286 2.173066 5 6 0 1.344537 0.116457 -0.037879 6 1 0 2.424401 0.316182 -0.059130 7 6 0 -1.478717 0.018118 0.043560 8 1 0 -2.569752 0.140167 0.071960 9 6 0 -0.810848 1.838541 -0.887526 10 6 0 0.573788 1.875523 -0.873624 11 1 0 -1.348691 1.571005 -1.809201 12 1 0 1.090538 2.474586 -0.108677 13 1 0 -1.388536 2.439975 -0.171411 14 1 0 1.144199 1.715514 -1.800023 15 1 0 0.939849 -0.419874 -0.910483 16 1 0 -1.105788 -0.489800 -0.856884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101797 0.000000 3 C 1.399716 2.151971 0.000000 4 H 2.152990 2.443023 1.101510 0.000000 5 C 1.381300 2.152743 2.422366 3.398017 0.000000 6 H 2.151389 2.476837 3.410153 4.284363 1.098384 7 C 2.422452 3.398348 1.384403 2.156937 2.826140 8 H 3.415323 4.292034 2.161240 2.493519 3.915902 9 C 3.055300 3.901805 2.739626 3.471045 2.886722 10 C 2.689616 3.402777 3.046173 3.894255 2.094478 11 H 3.872970 4.828157 3.423461 4.195301 3.536491 12 H 2.707348 3.069447 3.288111 3.939736 2.372825 13 H 3.372249 4.035538 2.814859 3.207735 3.589743 14 H 3.399272 4.132906 3.906353 4.853992 2.387943 15 H 2.163065 3.116071 2.744188 3.831778 1.101300 16 H 2.757485 3.845098 2.173376 3.123008 2.653754 6 7 8 9 10 6 H 0.000000 7 C 3.915830 0.000000 8 H 4.998973 1.098207 0.000000 9 C 3.670239 2.151026 2.626563 0.000000 10 C 2.553373 2.916154 3.713143 1.385199 0.000000 11 H 4.344370 2.420968 2.660274 1.100152 2.159620 12 H 2.537785 3.557876 4.345097 2.150913 1.100478 13 H 4.365958 2.433051 2.596848 1.099212 2.159264 14 H 2.574443 3.627622 4.447412 2.161017 1.099630 15 H 1.862921 2.636570 3.687295 2.857605 2.324695 16 H 3.707864 1.099025 1.844668 2.347148 2.901036 11 12 13 14 15 11 H 0.000000 12 H 3.107745 0.000000 13 H 1.854468 2.480109 0.000000 14 H 2.497091 1.854649 3.097090 0.000000 15 H 3.163654 3.007241 3.761162 2.322266 0.000000 16 H 2.283162 3.764472 3.022152 3.288672 2.047534 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 1.185007 0.807752 0.278715 2 1 0 1.713946 1.390706 1.049653 3 6 0 1.320716 -0.585291 0.293488 4 1 0 1.953600 -1.040433 1.071709 5 6 0 0.249937 1.426193 -0.528232 6 1 0 0.047251 2.499131 -0.409198 7 6 0 0.520894 -1.386816 -0.503013 8 1 0 0.518154 -2.477493 -0.374662 9 6 0 -1.409666 -0.805158 0.246336 10 6 0 -1.494663 0.577355 0.260870 11 1 0 -1.899570 -1.381977 -0.552167 12 1 0 -1.339352 1.118223 1.206592 13 1 0 -1.236396 -1.359600 1.179523 14 1 0 -2.115716 1.104627 -0.477687 15 1 0 -0.033325 0.990554 -1.499234 16 1 0 0.158062 -1.047955 -1.483514 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3802126 3.8471529 2.4514649 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1885005489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998908 0.003164 -0.001507 -0.046595 Ang= 5.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.112196027640 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 1.0052 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 -0.000716975 0.000197201 0.000687574 2 1 0.000264271 -0.000763821 -0.000035624 3 6 -0.002711884 0.000585251 -0.006266650 4 1 -0.000366460 -0.000474756 -0.000295673 5 6 -0.001281735 -0.001044781 0.000746228 6 1 0.000178121 -0.000599106 -0.000652286 7 6 0.002546388 0.000828774 0.004771131 8 1 0.000289246 0.001284773 0.000818347 9 6 0.003777672 0.000634101 -0.000954053 10 6 -0.005165754 0.005535403 0.000479871 11 1 0.000489458 -0.000030453 0.000195723 12 1 0.000011197 0.001364985 -0.000553317 13 1 0.000275775 -0.001757083 0.001129378 14 1 -0.000333822 -0.001761076 -0.000210115 15 1 0.002352669 -0.002125682 0.000153574 16 1 0.000391835 -0.001873732 -0.000014107 ------------------------------------------------------------------- Cartesian Forces: Max 0.006266650 RMS 0.001950246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006495118 RMS 0.001325027 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 --- -0.20962 -0.00367 0.00843 0.01118 0.01370 Eigenvalues --- 0.01597 0.02128 0.02389 0.02617 0.02880 Eigenvalues --- 0.03462 0.03569 0.03927 0.04706 0.05269 Eigenvalues --- 0.05388 0.06787 0.07912 0.09030 0.09855 Eigenvalues --- 0.10586 0.10669 0.10795 0.11229 0.12234 Eigenvalues --- 0.13370 0.19712 0.28867 0.30110 0.34759 Eigenvalues --- 0.36304 0.36602 0.37039 0.39520 0.39996 Eigenvalues --- 0.40487 0.40774 0.41252 0.41968 0.46061 Eigenvalues --- 0.50065 0.92507 Eigenvectors required to have negative eigenvalues: A25 A26 R10 R13 R16 1 0.46152 0.43651 -0.29576 0.29343 0.20067 D16 D14 R3 D8 D17 1 -0.19763 0.17714 -0.17401 0.16706 0.15012 RFO step: Lambda0=6.533690557D-05 Lambda=-3.75234304D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.815 Iteration 1 RMS(Cart)= 0.11328902 RMS(Int)= 0.00630987 Iteration 2 RMS(Cart)= 0.00766919 RMS(Int)= 0.00129273 Iteration 3 RMS(Cart)= 0.00002396 RMS(Int)= 0.00129255 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00129255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08209 -0.00005 0.00000 -0.00146 -0.00146 2.08064 R2 2.64508 -0.00020 0.00000 -0.00876 -0.00837 2.63671 R3 2.61028 -0.00009 0.00000 0.02052 0.02062 2.63090 R4 2.08155 -0.00017 0.00000 0.00366 0.00366 2.08521 R5 2.61614 -0.00650 0.00000 -0.02903 -0.02872 2.58742 R6 2.07565 0.00008 0.00000 0.00392 0.00392 2.07956 R7 2.08116 -0.00163 0.00000 -0.00222 -0.00249 2.07866 R8 2.07531 -0.00012 0.00000 0.00294 0.00294 2.07825 R9 2.07686 0.00103 0.00000 0.00783 0.00786 2.08471 R10 2.61765 -0.00450 0.00000 -0.00724 -0.00765 2.61000 R11 2.07899 -0.00040 0.00000 -0.00162 -0.00162 2.07736 R12 2.07721 -0.00037 0.00000 -0.00320 -0.00320 2.07400 R13 4.43547 -0.00014 0.00000 0.00792 0.00774 4.44320 R14 2.07960 0.00036 0.00000 0.00519 0.00519 2.08479 R15 2.07800 0.00026 0.00000 0.00147 0.00147 2.07947 R16 4.39304 0.00423 0.00000 0.18595 0.18602 4.57905 A1 2.06308 0.00054 0.00000 0.01519 0.01519 2.07828 A2 2.09077 -0.00008 0.00000 -0.00649 -0.00623 2.08455 A3 2.11459 -0.00050 0.00000 -0.01489 -0.01592 2.09867 A4 2.06507 -0.00027 0.00000 -0.00442 -0.00422 2.06085 A5 2.11078 0.00135 0.00000 0.02603 0.02547 2.13625 A6 2.09347 -0.00097 0.00000 -0.01966 -0.01946 2.07401 A7 2.09319 0.00087 0.00000 -0.01755 -0.01712 2.07608 A8 2.10841 0.00031 0.00000 0.01391 0.01216 2.12057 A9 2.02027 -0.00108 0.00000 -0.01425 -0.01428 2.00599 A10 2.10505 -0.00088 0.00000 -0.04271 -0.04283 2.06222 A11 2.12412 -0.00098 0.00000 0.00305 0.00294 2.12705 A12 1.99288 0.00160 0.00000 0.05382 0.05354 2.04641 A13 2.09854 -0.00010 0.00000 -0.00621 -0.00464 2.09389 A14 2.09924 -0.00022 0.00000 0.02135 0.02206 2.12130 A15 1.72335 0.00175 0.00000 0.09719 0.09431 1.81765 A16 2.00636 0.00049 0.00000 0.00686 0.00334 2.00970 A17 1.27476 -0.00089 0.00000 -0.07806 -0.07632 1.19845 A18 2.05807 -0.00141 0.00000 -0.09247 -0.09199 1.96608 A19 2.08390 -0.00019 0.00000 -0.02790 -0.02737 2.05653 A20 2.10154 -0.00002 0.00000 0.00052 0.00171 2.10326 A21 1.70206 -0.00099 0.00000 -0.07328 -0.07573 1.62632 A22 2.00560 0.00034 0.00000 0.01709 0.01529 2.02089 A23 2.06529 0.00111 0.00000 0.06389 0.06351 2.12880 A24 1.32975 -0.00028 0.00000 0.04889 0.04945 1.37920 A25 1.12014 0.00233 0.00000 -0.07301 -0.07167 1.04847 A26 1.15369 -0.00091 0.00000 -0.02939 -0.03013 1.12357 D1 -0.00462 0.00042 0.00000 0.00797 0.00772 0.00310 D2 2.95868 0.00098 0.00000 0.01831 0.01754 2.97622 D3 -2.96218 0.00066 0.00000 0.04689 0.04715 -2.91503 D4 0.00111 0.00121 0.00000 0.05723 0.05697 0.05808 D5 0.01567 -0.00003 0.00000 0.01187 0.01143 0.02709 D6 2.77268 0.00004 0.00000 -0.04511 -0.04566 2.72703 D7 2.97035 -0.00020 0.00000 -0.02543 -0.02593 2.94442 D8 -0.55582 -0.00013 0.00000 -0.08241 -0.08301 -0.63883 D9 -2.97206 0.00010 0.00000 0.07547 0.07605 -2.89601 D10 0.55951 0.00057 0.00000 0.02063 0.02137 0.58088 D11 -0.01164 0.00074 0.00000 0.08761 0.08752 0.07588 D12 -2.76326 0.00121 0.00000 0.03278 0.03285 -2.73041 D13 1.73540 -0.00144 0.00000 0.00064 -0.00031 1.73509 D14 -1.77552 -0.00098 0.00000 -0.05510 -0.05615 -1.83167 D15 -1.71901 -0.00183 0.00000 -0.01844 -0.01586 -1.73487 D16 1.78942 -0.00093 0.00000 -0.05071 -0.05027 1.73915 D17 2.75478 -0.00031 0.00000 0.14164 0.14210 2.89688 D18 0.08373 -0.00068 0.00000 0.16192 0.16210 0.24583 D19 -1.28396 0.00021 0.00000 0.14714 0.14874 -1.13522 D20 0.05072 -0.00085 0.00000 0.08224 0.08222 0.13293 D21 -2.62033 -0.00123 0.00000 0.10251 0.10221 -2.51812 D22 2.29517 -0.00033 0.00000 0.08774 0.08885 2.38402 D23 -2.21238 -0.00036 0.00000 0.10590 0.10497 -2.10740 D24 1.39976 -0.00073 0.00000 0.12617 0.12497 1.52473 D25 0.03207 0.00016 0.00000 0.11140 0.11161 0.14368 D26 2.00504 0.00042 0.00000 -0.13530 -0.13705 1.86800 D27 -2.20009 -0.00015 0.00000 -0.16790 -0.17231 -2.37240 D28 -0.28494 0.00019 0.00000 -0.18310 -0.17892 -0.46386 D29 -2.09319 0.00106 0.00000 -0.11292 -0.11056 -2.20374 D30 0.16395 0.00070 0.00000 -0.16881 -0.17093 -0.00698 D31 2.10330 0.00089 0.00000 -0.12928 -0.12651 1.97679 Item Value Threshold Converged? Maximum Force 0.006495 0.000450 NO RMS Force 0.001325 0.000300 NO Maximum Displacement 0.310078 0.001800 NO RMS Displacement 0.112758 0.001200 NO Predicted change in Energy=-1.483339D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685617 0.097919 1.132058 2 1 0 1.260934 0.310531 2.046424 3 6 0 -0.708419 0.111761 1.189464 4 1 0 -1.186111 0.340335 2.157534 5 6 0 1.336704 0.084953 -0.098457 6 1 0 2.422260 0.262898 -0.128622 7 6 0 -1.489573 0.046163 0.066874 8 1 0 -2.556338 0.296196 0.161613 9 6 0 -0.802747 1.790250 -0.927239 10 6 0 0.566191 1.914366 -0.792386 11 1 0 -1.229994 1.412627 -1.867083 12 1 0 0.948519 2.507803 0.055409 13 1 0 -1.495913 2.360650 -0.295806 14 1 0 1.221392 1.863163 -1.674993 15 1 0 0.934577 -0.475030 -0.955587 16 1 0 -1.182443 -0.527822 -0.823757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101026 0.000000 3 C 1.395286 2.156905 0.000000 4 H 2.147960 2.449747 1.103447 0.000000 5 C 1.392211 2.158041 2.417020 3.394011 0.000000 6 H 2.152315 2.466125 3.400198 4.272335 1.100458 7 C 2.422551 3.399088 1.369202 2.132952 2.831375 8 H 3.389890 4.257263 2.122570 2.421399 3.907434 9 C 3.052854 3.910373 2.703083 3.430021 2.858701 10 C 2.649006 3.333737 2.966774 3.774939 2.102851 11 H 3.793795 4.768111 3.362555 4.165247 3.388023 12 H 2.652514 2.981568 3.126107 3.697768 2.458570 13 H 3.452220 4.158033 2.807789 3.193200 3.638883 14 H 3.358970 4.032515 3.872556 4.775284 2.379242 15 H 2.179109 3.120206 2.764960 3.854045 1.099982 16 H 2.776043 3.861459 2.164908 3.105126 2.692147 6 7 8 9 10 6 H 0.000000 7 C 3.922708 0.000000 8 H 4.987163 1.099763 0.000000 9 C 3.656674 2.121752 2.548113 0.000000 10 C 2.571560 2.907693 3.644006 1.381153 0.000000 11 H 4.205127 2.382183 2.668561 1.099294 2.152440 12 H 2.691724 3.464693 4.145662 2.132466 1.103222 13 H 4.447538 2.342739 2.365524 1.097516 2.167495 14 H 2.528675 3.699313 4.483275 2.159072 1.100411 15 H 1.855158 2.682084 3.745586 2.854925 2.423130 16 H 3.755308 1.103182 1.880837 2.351242 3.003829 11 12 13 14 15 11 H 0.000000 12 H 3.105046 0.000000 13 H 1.854284 2.473915 0.000000 14 H 2.499835 1.866631 3.087620 0.000000 15 H 3.013212 3.149540 3.792582 2.463119 0.000000 16 H 2.203664 3.811687 2.953010 3.495688 2.121778 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 1.277180 0.654489 0.263336 2 1 0 1.865606 1.184070 1.028552 3 6 0 1.194605 -0.737413 0.314479 4 1 0 1.724716 -1.259546 1.129313 5 6 0 0.423301 1.377674 -0.565003 6 1 0 0.373528 2.471397 -0.454103 7 6 0 0.336598 -1.451059 -0.478773 8 1 0 0.152789 -2.505695 -0.226907 9 6 0 -1.501086 -0.606913 0.163228 10 6 0 -1.368679 0.756078 0.342967 11 1 0 -1.986940 -0.996756 -0.742540 12 1 0 -1.097979 1.119030 1.348992 13 1 0 -1.465961 -1.303814 1.010362 14 1 0 -1.937718 1.459957 -0.282854 15 1 0 0.121856 0.997460 -1.552185 16 1 0 0.078574 -1.123235 -1.500030 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3590789 3.9280769 2.4962535 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.5210575590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997776 -0.003590 0.002385 0.066517 Ang= -7.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.114096616952 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 1.0053 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 0.003526444 0.001263766 -0.009478267 2 1 -0.000378102 -0.001057751 0.000202872 3 6 0.007336584 -0.002547897 0.016272919 4 1 0.000689454 -0.000165834 0.000797552 5 6 -0.001379261 0.002566304 0.009404081 6 1 -0.000787665 -0.000004763 -0.000915601 7 6 -0.005803163 0.002391236 -0.011643315 8 1 -0.001377177 -0.004082578 -0.003200971 9 6 -0.004094599 -0.004487360 -0.001987532 10 6 0.002546719 0.001883685 0.001299123 11 1 0.000008291 0.003628178 -0.002807044 12 1 0.002239861 -0.000777094 -0.002237490 13 1 0.000951667 0.002239417 0.000971664 14 1 0.000123400 -0.002328184 0.001062668 15 1 -0.000800918 0.002096062 -0.000219812 16 1 -0.002801533 -0.000617187 0.002479153 ------------------------------------------------------------------- Cartesian Forces: Max 0.016272919 RMS 0.004209925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016617145 RMS 0.002946155 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 --- -0.20657 -0.00093 0.00870 0.01101 0.01371 Eigenvalues --- 0.01619 0.02095 0.02396 0.02654 0.02875 Eigenvalues --- 0.03437 0.03610 0.04074 0.04800 0.05315 Eigenvalues --- 0.05565 0.06773 0.07970 0.09127 0.09801 Eigenvalues --- 0.10516 0.10654 0.10751 0.11302 0.12210 Eigenvalues --- 0.13367 0.19872 0.29010 0.30093 0.34806 Eigenvalues --- 0.36265 0.36599 0.37002 0.39528 0.40015 Eigenvalues --- 0.40564 0.40803 0.41342 0.42000 0.46350 Eigenvalues --- 0.50299 0.92448 Eigenvectors required to have negative eigenvalues: A25 A26 R10 R13 R16 1 0.45531 0.42698 -0.29852 0.29519 0.20643 D16 D14 R3 D8 D17 1 -0.20153 0.17482 -0.16899 0.16553 0.15600 RFO step: Lambda0=4.628977821D-05 Lambda=-3.82980942D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12672509 RMS(Int)= 0.01097107 Iteration 2 RMS(Cart)= 0.01294197 RMS(Int)= 0.00199705 Iteration 3 RMS(Cart)= 0.00014263 RMS(Int)= 0.00199355 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00199355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08064 -0.00023 0.00000 0.00088 0.00088 2.08151 R2 2.63671 0.00157 0.00000 0.00336 0.00400 2.64071 R3 2.63090 -0.00608 0.00000 -0.01322 -0.01288 2.61801 R4 2.08521 0.00037 0.00000 -0.00289 -0.00289 2.08232 R5 2.58742 0.01662 0.00000 0.01408 0.01440 2.60182 R6 2.07956 -0.00075 0.00000 -0.00225 -0.00225 2.07732 R7 2.07866 0.00260 0.00000 0.00150 0.00127 2.07994 R8 2.07825 0.00013 0.00000 -0.00148 -0.00148 2.07677 R9 2.08471 -0.00319 0.00000 -0.00411 -0.00431 2.08040 R10 2.61000 0.00407 0.00000 0.00635 0.00571 2.61571 R11 2.07736 0.00115 0.00000 0.00145 0.00145 2.07881 R12 2.07400 0.00112 0.00000 0.00330 0.00330 2.07730 R13 4.44320 0.00393 0.00000 0.02274 0.02259 4.46579 R14 2.08479 -0.00136 0.00000 -0.00578 -0.00578 2.07901 R15 2.07947 -0.00067 0.00000 -0.00052 -0.00052 2.07895 R16 4.57905 -0.00398 0.00000 -0.08491 -0.08495 4.49410 A1 2.07828 -0.00199 0.00000 -0.01071 -0.01053 2.06775 A2 2.08455 -0.00096 0.00000 0.00244 0.00292 2.08746 A3 2.09867 0.00339 0.00000 0.01584 0.01432 2.11300 A4 2.06085 0.00054 0.00000 0.00375 0.00422 2.06507 A5 2.13625 -0.00284 0.00000 -0.01893 -0.02028 2.11597 A6 2.07401 0.00228 0.00000 0.01364 0.01426 2.08826 A7 2.07608 0.00115 0.00000 0.00846 0.00929 2.08537 A8 2.12057 -0.00268 0.00000 0.01056 0.00908 2.12965 A9 2.00599 0.00062 0.00000 -0.00365 -0.00384 2.00216 A10 2.06222 0.00498 0.00000 0.02489 0.02532 2.08753 A11 2.12705 -0.00146 0.00000 -0.00660 -0.00759 2.11946 A12 2.04641 -0.00411 0.00000 -0.03338 -0.03378 2.01263 A13 2.09389 0.00030 0.00000 -0.00071 0.00133 2.09522 A14 2.12130 -0.00198 0.00000 -0.02524 -0.02449 2.09681 A15 1.81765 -0.00148 0.00000 -0.09679 -0.10174 1.71592 A16 2.00970 0.00090 0.00000 0.00693 0.00310 2.01280 A17 1.19845 0.00214 0.00000 0.08340 0.08565 1.28410 A18 1.96608 0.00251 0.00000 0.08958 0.09061 2.05669 A19 2.05653 0.00229 0.00000 0.03139 0.03220 2.08873 A20 2.10326 -0.00055 0.00000 -0.01288 -0.01039 2.09287 A21 1.62632 0.00113 0.00000 0.10475 0.09914 1.72546 A22 2.02089 -0.00121 0.00000 -0.00242 -0.00583 2.01507 A23 2.12880 -0.00178 0.00000 -0.07104 -0.07147 2.05733 A24 1.37920 -0.00114 0.00000 -0.08754 -0.08542 1.29378 A25 1.04847 0.00293 0.00000 0.04857 0.05052 1.09899 A26 1.12357 0.00643 0.00000 -0.02129 -0.02083 1.10274 D1 0.00310 0.00022 0.00000 -0.01080 -0.01095 -0.00785 D2 2.97622 0.00025 0.00000 -0.02011 -0.02138 2.95483 D3 -2.91503 -0.00188 0.00000 -0.04952 -0.04858 -2.96361 D4 0.05808 -0.00185 0.00000 -0.05883 -0.05901 -0.00093 D5 0.02709 0.00025 0.00000 -0.03018 -0.03091 -0.00381 D6 2.72703 -0.00195 0.00000 0.00881 0.00817 2.73520 D7 2.94442 0.00223 0.00000 0.00701 0.00545 2.94988 D8 -0.63883 0.00003 0.00000 0.04600 0.04453 -0.59430 D9 -2.89601 -0.00192 0.00000 -0.05743 -0.05585 -2.95187 D10 0.58088 0.00084 0.00000 0.00030 0.00186 0.58274 D11 0.07588 -0.00206 0.00000 -0.06775 -0.06740 0.00848 D12 -2.73041 0.00070 0.00000 -0.01003 -0.00970 -2.74010 D13 1.73509 0.00496 0.00000 0.00012 -0.00243 1.73266 D14 -1.83167 0.00300 0.00000 0.04035 0.03785 -1.79381 D15 -1.73487 0.00040 0.00000 -0.00355 0.00033 -1.73454 D16 1.73915 0.00148 0.00000 0.04311 0.04513 1.78428 D17 2.89688 -0.00175 0.00000 -0.19393 -0.19332 2.70356 D18 0.24583 -0.00261 0.00000 -0.22949 -0.22950 0.01633 D19 -1.13522 -0.00199 0.00000 -0.19022 -0.18755 -1.32277 D20 0.13293 0.00050 0.00000 -0.13625 -0.13682 -0.00389 D21 -2.51812 -0.00036 0.00000 -0.17181 -0.17299 -2.69111 D22 2.38402 0.00026 0.00000 -0.13254 -0.13105 2.25297 D23 -2.10740 -0.00003 0.00000 -0.14839 -0.14958 -2.25699 D24 1.52473 -0.00089 0.00000 -0.18395 -0.18576 1.33897 D25 0.14368 -0.00027 0.00000 -0.14468 -0.14381 -0.00013 D26 1.86800 -0.00171 0.00000 0.18461 0.18172 2.04972 D27 -2.37240 -0.00076 0.00000 0.22081 0.21550 -2.15691 D28 -0.46386 0.00023 0.00000 0.23004 0.23385 -0.23001 D29 -2.20374 -0.00112 0.00000 0.16388 0.16736 -2.03638 D30 -0.00698 0.00182 0.00000 0.25228 0.24808 0.24110 D31 1.97679 -0.00039 0.00000 0.19281 0.19813 2.17492 Item Value Threshold Converged? Maximum Force 0.016617 0.000450 NO RMS Force 0.002946 0.000300 NO Maximum Displacement 0.375401 0.001800 NO RMS Displacement 0.132414 0.001200 NO Predicted change in Energy=-2.654118D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.658541 0.126716 1.162213 2 1 0 1.190828 0.354334 2.099304 3 6 0 -0.738151 0.086862 1.182155 4 1 0 -1.252957 0.277551 2.137576 5 6 0 1.357350 0.104793 -0.033822 6 1 0 2.435623 0.318609 -0.034414 7 6 0 -1.467396 0.025616 0.015925 8 1 0 -2.555646 0.175495 0.047553 9 6 0 -0.820348 1.836188 -0.851445 10 6 0 0.562943 1.878007 -0.877899 11 1 0 -1.381702 1.594624 -1.766137 12 1 0 1.103444 2.492708 -0.142803 13 1 0 -1.375597 2.411612 -0.097153 14 1 0 1.099770 1.684496 -1.818465 15 1 0 0.999623 -0.459535 -0.908469 16 1 0 -1.091669 -0.511315 -0.868674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101490 0.000000 3 C 1.397403 2.152595 0.000000 4 H 2.151258 2.445291 1.101916 0.000000 5 C 1.385393 2.154119 2.422818 3.399783 0.000000 6 H 2.150990 2.470535 3.406844 4.280753 1.099268 7 C 2.417396 3.393329 1.376823 2.147291 2.826294 8 H 3.402329 4.275247 2.144404 2.464876 3.914481 9 C 3.027247 3.866218 2.683734 3.398640 2.899759 10 C 2.690393 3.402875 3.024048 3.866787 2.118451 11 H 3.859090 4.806024 3.373415 4.121921 3.566920 12 H 2.738416 3.099568 3.306823 3.957231 2.403847 13 H 3.308243 3.955168 2.728997 3.092454 3.576929 14 H 3.392020 4.138422 3.864467 4.813012 2.397239 15 H 2.178933 3.121801 2.772925 3.859508 1.100655 16 H 2.755870 3.842920 2.165338 3.112212 2.659748 6 7 8 9 10 6 H 0.000000 7 C 3.914325 0.000000 8 H 4.993993 1.098978 0.000000 9 C 3.684010 2.109307 2.564637 0.000000 10 C 2.578782 2.890078 3.671595 1.384175 0.000000 11 H 4.381672 2.375894 2.584868 1.100060 2.156599 12 H 2.552088 3.566645 4.335280 2.152712 1.100166 13 H 4.348563 2.390437 2.532523 1.099260 2.156905 14 H 2.613998 3.564718 4.372776 2.155224 1.100134 15 H 1.852451 2.678817 3.735931 2.930169 2.378177 16 H 3.718407 1.100901 1.858604 2.363193 2.906318 11 12 13 14 15 11 H 0.000000 12 H 3.101245 0.000000 13 H 1.858229 2.480788 0.000000 14 H 2.483651 1.860393 3.101460 0.000000 15 H 3.259735 3.051682 3.813580 2.331307 0.000000 16 H 2.307496 3.790721 3.036340 3.244394 2.092311 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 1.260648 0.667196 0.294803 2 1 0 1.841030 1.174118 1.081865 3 6 0 1.223013 -0.729691 0.289886 4 1 0 1.782371 -1.270442 1.070223 5 6 0 0.420108 1.407872 -0.520186 6 1 0 0.339168 2.493753 -0.369519 7 6 0 0.350091 -1.417553 -0.522822 8 1 0 0.213132 -2.498637 -0.380515 9 6 0 -1.459570 -0.660528 0.252558 10 6 0 -1.428861 0.723305 0.254743 11 1 0 -2.015618 -1.197903 -0.529856 12 1 0 -1.255104 1.262773 1.197689 13 1 0 -1.307385 -1.217445 1.188002 14 1 0 -1.973998 1.285371 -0.518045 15 1 0 0.118990 1.058211 -1.519439 16 1 0 0.064847 -1.033394 -1.514305 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3617822 3.9011958 2.4779793 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3747819539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 -0.001009 -0.000039 -0.012200 Ang= -1.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111833745649 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 1.0052 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 0.001320874 -0.000847913 -0.003402874 2 1 0.000146069 -0.000490339 0.000028512 3 6 0.004132320 -0.000742332 0.006043649 4 1 -0.000012709 -0.000228387 0.000283836 5 6 -0.001297205 0.002171718 0.003306789 6 1 -0.000043668 -0.000166533 -0.000395351 7 6 -0.003160694 0.000773071 -0.004557625 8 1 -0.000371682 -0.000741531 -0.000871766 9 6 0.000346850 -0.000679015 -0.000676179 10 6 -0.000421548 0.000506829 -0.000104925 11 1 0.000089980 0.000788121 -0.000553815 12 1 0.000217903 -0.000164289 -0.000461372 13 1 0.000119152 0.000792815 -0.000117631 14 1 0.000145792 -0.000247629 0.000284870 15 1 -0.000402005 -0.000025325 0.000962221 16 1 -0.000809427 -0.000699263 0.000231660 ------------------------------------------------------------------- Cartesian Forces: Max 0.006043649 RMS 0.001612016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007060301 RMS 0.001203574 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 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19023 0.00244 0.00529 0.01196 0.01223 Eigenvalues --- 0.01722 0.02178 0.02394 0.02668 0.02867 Eigenvalues --- 0.03416 0.03810 0.03976 0.04920 0.05337 Eigenvalues --- 0.06784 0.06957 0.08502 0.09238 0.10183 Eigenvalues --- 0.10606 0.10660 0.10918 0.12022 0.12703 Eigenvalues --- 0.13336 0.20049 0.29102 0.30232 0.35547 Eigenvalues --- 0.36344 0.36613 0.37081 0.39559 0.40021 Eigenvalues --- 0.40704 0.40886 0.41490 0.42115 0.48332 Eigenvalues --- 0.53690 0.92594 Eigenvectors required to have negative eigenvalues: A25 A26 R10 R13 R16 1 0.43322 0.40969 -0.28316 0.28010 0.24168 D16 D8 D10 R5 D17 1 -0.20821 0.20224 -0.17447 -0.17420 0.16568 RFO step: Lambda0=1.891412532D-05 Lambda=-3.73605004D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01390872 RMS(Int)= 0.00010762 Iteration 2 RMS(Cart)= 0.00013349 RMS(Int)= 0.00005020 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08151 -0.00001 0.00000 0.00038 0.00038 2.08189 R2 2.64071 0.00016 0.00000 0.00024 0.00027 2.64098 R3 2.61801 -0.00307 0.00000 -0.00569 -0.00565 2.61236 R4 2.08232 0.00021 0.00000 -0.00039 -0.00039 2.08193 R5 2.60182 0.00706 0.00000 0.00847 0.00846 2.61028 R6 2.07732 -0.00008 0.00000 -0.00094 -0.00094 2.07637 R7 2.07994 0.00038 0.00000 -0.00042 -0.00042 2.07951 R8 2.07677 0.00024 0.00000 -0.00011 -0.00011 2.07666 R9 2.08040 -0.00041 0.00000 -0.00045 -0.00046 2.07994 R10 2.61571 -0.00048 0.00000 0.00027 0.00024 2.61596 R11 2.07881 0.00024 0.00000 0.00061 0.00061 2.07942 R12 2.07730 0.00027 0.00000 0.00083 0.00083 2.07813 R13 4.46579 0.00148 0.00000 0.02978 0.02974 4.49553 R14 2.07901 -0.00029 0.00000 -0.00095 -0.00095 2.07806 R15 2.07895 -0.00013 0.00000 -0.00002 -0.00002 2.07893 R16 4.49410 -0.00057 0.00000 -0.01615 -0.01612 4.47798 A1 2.06775 -0.00034 0.00000 0.00042 0.00039 2.06814 A2 2.08746 -0.00050 0.00000 0.00110 0.00105 2.08851 A3 2.11300 0.00093 0.00000 0.00015 0.00019 2.11319 A4 2.06507 0.00006 0.00000 0.00229 0.00228 2.06735 A5 2.11597 -0.00031 0.00000 -0.00198 -0.00197 2.11400 A6 2.08826 0.00027 0.00000 0.00018 0.00018 2.08845 A7 2.08537 0.00062 0.00000 0.00998 0.00989 2.09526 A8 2.12965 -0.00142 0.00000 -0.01693 -0.01696 2.11269 A9 2.00216 0.00024 0.00000 0.00096 0.00093 2.00308 A10 2.08753 0.00165 0.00000 0.00645 0.00633 2.09387 A11 2.11946 -0.00159 0.00000 -0.00207 -0.00228 2.11718 A12 2.01263 -0.00040 0.00000 -0.01436 -0.01442 1.99821 A13 2.09522 0.00026 0.00000 -0.00264 -0.00263 2.09258 A14 2.09681 -0.00067 0.00000 -0.00113 -0.00117 2.09564 A15 1.71592 -0.00007 0.00000 0.00494 0.00494 1.72086 A16 2.01280 0.00015 0.00000 0.00016 0.00014 2.01294 A17 1.28410 0.00020 0.00000 0.00387 0.00387 1.28797 A18 2.05669 0.00073 0.00000 -0.00098 -0.00095 2.05574 A19 2.08873 0.00042 0.00000 0.00454 0.00451 2.09324 A20 2.09287 -0.00011 0.00000 0.00165 0.00164 2.09451 A21 1.72546 0.00028 0.00000 -0.00712 -0.00705 1.71841 A22 2.01507 -0.00027 0.00000 -0.00270 -0.00271 2.01236 A23 2.05733 -0.00046 0.00000 0.00010 0.00007 2.05740 A24 1.29378 -0.00008 0.00000 -0.00093 -0.00092 1.29287 A25 1.09899 0.00264 0.00000 0.00456 0.00447 1.10346 A26 1.10274 0.00311 0.00000 -0.00319 -0.00325 1.09949 D1 -0.00785 0.00004 0.00000 0.00945 0.00948 0.00163 D2 2.95483 0.00015 0.00000 0.01263 0.01270 2.96753 D3 -2.96361 -0.00043 0.00000 -0.00096 -0.00095 -2.96457 D4 -0.00093 -0.00031 0.00000 0.00222 0.00227 0.00134 D5 -0.00381 0.00039 0.00000 -0.00169 -0.00164 -0.00546 D6 2.73520 -0.00119 0.00000 -0.01881 -0.01877 2.71643 D7 2.94988 0.00088 0.00000 0.00877 0.00884 2.95871 D8 -0.59430 -0.00070 0.00000 -0.00836 -0.00829 -0.60259 D9 -2.95187 -0.00058 0.00000 -0.00564 -0.00570 -2.95757 D10 0.58274 0.00049 0.00000 0.02704 0.02707 0.60981 D11 0.00848 -0.00049 0.00000 -0.00221 -0.00224 0.00624 D12 -2.74010 0.00058 0.00000 0.03047 0.03054 -2.70957 D13 1.73266 0.00253 0.00000 0.01641 0.01644 1.74910 D14 -1.79381 0.00113 0.00000 0.00223 0.00237 -1.79145 D15 -1.73454 -0.00059 0.00000 -0.01728 -0.01718 -1.75171 D16 1.78428 -0.00001 0.00000 0.00981 0.00968 1.79396 D17 2.70356 -0.00046 0.00000 -0.00283 -0.00282 2.70074 D18 0.01633 -0.00048 0.00000 -0.01079 -0.01078 0.00555 D19 -1.32277 -0.00055 0.00000 -0.00581 -0.00583 -1.32860 D20 -0.00389 0.00020 0.00000 0.00663 0.00662 0.00274 D21 -2.69111 0.00018 0.00000 -0.00133 -0.00133 -2.69245 D22 2.25297 0.00012 0.00000 0.00365 0.00362 2.25659 D23 -2.25699 -0.00027 0.00000 0.00440 0.00438 -2.25261 D24 1.33897 -0.00029 0.00000 -0.00356 -0.00358 1.33539 D25 -0.00013 -0.00035 0.00000 0.00142 0.00137 0.00124 D26 2.04972 -0.00097 0.00000 -0.00928 -0.00934 2.04038 D27 -2.15691 -0.00068 0.00000 -0.01328 -0.01330 -2.17020 D28 -0.23001 -0.00050 0.00000 -0.01123 -0.01127 -0.24128 D29 -2.03638 -0.00050 0.00000 -0.01063 -0.01064 -2.04702 D30 0.24110 -0.00002 0.00000 -0.01053 -0.01053 0.23057 D31 2.17492 -0.00032 0.00000 -0.01403 -0.01403 2.16089 Item Value Threshold Converged? Maximum Force 0.007060 0.000450 NO RMS Force 0.001204 0.000300 NO Maximum Displacement 0.045382 0.001800 NO RMS Displacement 0.013896 0.001200 NO Predicted change in Energy=-1.785392D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660705 0.123254 1.167307 2 1 0 1.196080 0.330319 2.107635 3 6 0 -0.735953 0.079418 1.190967 4 1 0 -1.250423 0.255163 2.149192 5 6 0 1.354625 0.118624 -0.028307 6 1 0 2.433640 0.325754 -0.039031 7 6 0 -1.468599 0.028466 0.021085 8 1 0 -2.558157 0.168833 0.049151 9 6 0 -0.818544 1.842301 -0.862331 10 6 0 0.564926 1.884829 -0.884770 11 1 0 -1.374739 1.598816 -1.780049 12 1 0 1.106911 2.501244 -0.152963 13 1 0 -1.375745 2.426142 -0.115338 14 1 0 1.106536 1.680542 -1.820287 15 1 0 0.985151 -0.447229 -0.896782 16 1 0 -1.101758 -0.519712 -0.860033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101689 0.000000 3 C 1.397546 2.153133 0.000000 4 H 2.152651 2.448009 1.101708 0.000000 5 C 1.382403 2.152254 2.420472 3.398002 0.000000 6 H 2.153963 2.477853 3.408797 4.285513 1.098768 7 C 2.420071 3.397840 1.381300 2.151239 2.825095 8 H 3.407847 4.284591 2.152247 2.475438 3.913871 9 C 3.043473 3.894290 2.707510 3.431442 2.896432 10 C 2.706167 3.430648 3.043103 3.893100 2.115805 11 H 3.873916 4.830350 3.397580 4.154490 3.564968 12 H 2.756274 3.135469 3.326790 3.987708 2.398703 13 H 3.331006 3.993540 2.760956 3.139578 3.575910 14 H 3.398474 4.154478 3.876340 4.831534 2.390047 15 H 2.165913 3.110561 2.756492 3.843059 1.100432 16 H 2.762207 3.848332 2.167804 3.110943 2.670778 6 7 8 9 10 6 H 0.000000 7 C 3.914009 0.000000 8 H 4.995042 1.098920 0.000000 9 C 3.681635 2.119668 2.580223 0.000000 10 C 2.576448 2.898600 3.683815 1.384305 0.000000 11 H 4.376709 2.391421 2.606013 1.100383 2.155372 12 H 2.550676 3.574658 4.348990 2.155176 1.099662 13 H 4.350732 2.403349 2.553546 1.099701 2.156675 14 H 2.601832 3.570900 4.382926 2.156334 1.100121 15 H 1.852393 2.662641 3.718783 2.914866 2.369647 16 H 3.726647 1.100655 1.849814 2.378933 2.925793 11 12 13 14 15 11 H 0.000000 12 H 3.101672 0.000000 13 H 1.858959 2.484077 0.000000 14 H 2.482947 1.858365 3.102336 0.000000 15 H 3.245850 3.043285 3.800098 2.322715 0.000000 16 H 2.325749 3.808456 3.050852 3.261866 2.088490 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 1.245875 0.710082 0.289039 2 1 0 1.826710 1.241285 1.059865 3 6 0 1.258493 -0.687407 0.289631 4 1 0 1.847819 -1.206632 1.062198 5 6 0 0.369808 1.415436 -0.514717 6 1 0 0.251093 2.499473 -0.380325 7 6 0 0.397514 -1.409524 -0.513644 8 1 0 0.299070 -2.495336 -0.375998 9 6 0 -1.448711 -0.704349 0.252632 10 6 0 -1.459871 0.679911 0.252035 11 1 0 -1.989014 -1.257524 -0.530256 12 1 0 -1.305975 1.230307 1.191523 13 1 0 -1.288731 -1.253709 1.191754 14 1 0 -2.012632 1.225309 -0.527235 15 1 0 0.084246 1.040135 -1.508977 16 1 0 0.108767 -1.048208 -1.512403 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3752119 3.8644579 2.4594281 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2271254490 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999867 0.001805 -0.000283 -0.016222 Ang= 1.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111668519734 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 1.0052 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 -0.000466049 -0.000137683 0.000301478 2 1 -0.000057325 0.000001296 0.000038950 3 6 0.001352062 -0.000029593 0.001018133 4 1 0.000022236 0.000033343 0.000092013 5 6 -0.000242769 0.000316009 -0.000045542 6 1 -0.000008278 0.000197234 0.000003729 7 6 -0.000960835 0.000186605 -0.001050545 8 1 -0.000076763 0.000369998 0.000022780 9 6 0.000467355 -0.001130314 -0.000062966 10 6 -0.000572422 -0.000446524 0.000490438 11 1 0.000011901 0.000164570 0.000116042 12 1 -0.000011120 0.000229157 -0.000139878 13 1 0.000159139 -0.000039983 -0.000117664 14 1 -0.000069279 0.000000327 -0.000050881 15 1 0.000119774 -0.000113932 -0.000401135 16 1 0.000332372 0.000399491 -0.000214953 ------------------------------------------------------------------- Cartesian Forces: Max 0.001352062 RMS 0.000421936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001374816 RMS 0.000271758 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 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 --- -0.19725 0.00309 0.00741 0.01159 0.01574 Eigenvalues --- 0.01812 0.02185 0.02405 0.02735 0.02880 Eigenvalues --- 0.03419 0.03823 0.03908 0.05157 0.05391 Eigenvalues --- 0.06742 0.06938 0.08468 0.09336 0.10175 Eigenvalues --- 0.10604 0.10678 0.10987 0.12035 0.12793 Eigenvalues --- 0.13362 0.20081 0.29198 0.30239 0.35563 Eigenvalues --- 0.36395 0.36614 0.37173 0.39552 0.40037 Eigenvalues --- 0.40712 0.40888 0.41493 0.42173 0.48631 Eigenvalues --- 0.55000 0.92622 Eigenvectors required to have negative eigenvalues: A26 A25 R10 R16 R13 1 0.42851 0.41675 -0.27494 0.25243 0.24952 D16 D10 D8 R5 D17 1 -0.21045 -0.20615 0.19741 -0.17891 0.16500 RFO step: Lambda0=5.154749810D-06 Lambda=-3.30577938D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00488728 RMS(Int)= 0.00001923 Iteration 2 RMS(Cart)= 0.00002453 RMS(Int)= 0.00000721 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08189 0.00001 0.00000 0.00015 0.00015 2.08204 R2 2.64098 -0.00060 0.00000 -0.00036 -0.00035 2.64062 R3 2.61236 0.00023 0.00000 -0.00065 -0.00065 2.61171 R4 2.08193 0.00007 0.00000 -0.00002 -0.00002 2.08191 R5 2.61028 0.00137 0.00000 0.00337 0.00338 2.61366 R6 2.07637 0.00003 0.00000 0.00047 0.00047 2.07684 R7 2.07951 0.00038 0.00000 0.00122 0.00122 2.08073 R8 2.07666 0.00012 0.00000 -0.00029 -0.00029 2.07637 R9 2.07994 0.00043 0.00000 -0.00015 -0.00015 2.07979 R10 2.61596 -0.00070 0.00000 -0.00392 -0.00392 2.61204 R11 2.07942 -0.00014 0.00000 -0.00009 -0.00009 2.07934 R12 2.07813 -0.00018 0.00000 -0.00005 -0.00005 2.07809 R13 4.49553 -0.00090 0.00000 -0.01658 -0.01658 4.47895 R14 2.07806 0.00003 0.00000 0.00013 0.00013 2.07819 R15 2.07893 0.00001 0.00000 0.00025 0.00025 2.07918 R16 4.47798 -0.00033 0.00000 0.00905 0.00905 4.48703 A1 2.06814 -0.00008 0.00000 -0.00106 -0.00107 2.06707 A2 2.08851 0.00010 0.00000 -0.00021 -0.00021 2.08830 A3 2.11319 -0.00005 0.00000 0.00110 0.00110 2.11429 A4 2.06735 -0.00010 0.00000 0.00087 0.00086 2.06821 A5 2.11400 -0.00001 0.00000 -0.00257 -0.00255 2.11146 A6 2.08845 0.00008 0.00000 0.00157 0.00156 2.09000 A7 2.09526 -0.00015 0.00000 -0.00278 -0.00278 2.09249 A8 2.11269 0.00031 0.00000 0.00605 0.00604 2.11873 A9 2.00308 -0.00013 0.00000 -0.00131 -0.00131 2.00177 A10 2.09387 0.00002 0.00000 0.00235 0.00233 2.09620 A11 2.11718 -0.00017 0.00000 -0.00650 -0.00649 2.11070 A12 1.99821 0.00019 0.00000 0.00612 0.00612 2.00433 A13 2.09258 0.00007 0.00000 0.00236 0.00236 2.09494 A14 2.09564 -0.00013 0.00000 -0.00183 -0.00183 2.09381 A15 1.72086 0.00025 0.00000 -0.00501 -0.00500 1.71586 A16 2.01294 0.00001 0.00000 -0.00049 -0.00049 2.01245 A17 1.28797 -0.00004 0.00000 0.00183 0.00184 1.28981 A18 2.05574 -0.00006 0.00000 0.00468 0.00467 2.06041 A19 2.09324 0.00001 0.00000 0.00150 0.00149 2.09474 A20 2.09451 -0.00010 0.00000 -0.00078 -0.00078 2.09373 A21 1.71841 0.00005 0.00000 0.00449 0.00449 1.72289 A22 2.01236 0.00003 0.00000 -0.00128 -0.00128 2.01108 A23 2.05740 0.00011 0.00000 -0.00166 -0.00167 2.05573 A24 1.29287 -0.00005 0.00000 -0.00293 -0.00293 1.28994 A25 1.10346 -0.00027 0.00000 0.00080 0.00079 1.10424 A26 1.09949 -0.00044 0.00000 0.00545 0.00545 1.10494 D1 0.00163 0.00000 0.00000 -0.00455 -0.00456 -0.00293 D2 2.96753 -0.00019 0.00000 -0.00522 -0.00521 2.96232 D3 -2.96457 0.00021 0.00000 -0.00337 -0.00338 -2.96795 D4 0.00134 0.00003 0.00000 -0.00403 -0.00404 -0.00270 D5 -0.00546 -0.00010 0.00000 -0.00680 -0.00680 -0.01226 D6 2.71643 -0.00008 0.00000 -0.00169 -0.00169 2.71473 D7 2.95871 -0.00034 0.00000 -0.00808 -0.00808 2.95064 D8 -0.60259 -0.00031 0.00000 -0.00297 -0.00297 -0.60555 D9 -2.95757 0.00037 0.00000 0.00204 0.00203 -2.95554 D10 0.60981 0.00022 0.00000 -0.00484 -0.00485 0.60496 D11 0.00624 0.00016 0.00000 0.00130 0.00129 0.00753 D12 -2.70957 0.00001 0.00000 -0.00559 -0.00559 -2.71516 D13 1.74910 -0.00007 0.00000 0.00080 0.00080 1.74990 D14 -1.79145 -0.00006 0.00000 0.00520 0.00521 -1.78624 D15 -1.75171 0.00007 0.00000 -0.00117 -0.00119 -1.75290 D16 1.79396 -0.00004 0.00000 -0.00705 -0.00706 1.78690 D17 2.70074 -0.00021 0.00000 -0.00151 -0.00151 2.69922 D18 0.00555 -0.00005 0.00000 0.00026 0.00026 0.00581 D19 -1.32860 -0.00002 0.00000 0.00114 0.00115 -1.32745 D20 0.00274 -0.00007 0.00000 -0.00148 -0.00148 0.00126 D21 -2.69245 0.00009 0.00000 0.00029 0.00029 -2.69215 D22 2.25659 0.00012 0.00000 0.00118 0.00119 2.25778 D23 -2.25261 -0.00012 0.00000 -0.00214 -0.00215 -2.25476 D24 1.33539 0.00004 0.00000 -0.00037 -0.00038 1.33502 D25 0.00124 0.00007 0.00000 0.00051 0.00052 0.00176 D26 2.04038 0.00005 0.00000 0.00588 0.00589 2.04627 D27 -2.17020 0.00006 0.00000 0.00961 0.00960 -2.16060 D28 -0.24128 0.00005 0.00000 0.00935 0.00937 -0.23191 D29 -2.04702 -0.00008 0.00000 0.00594 0.00595 -2.04107 D30 0.23057 0.00004 0.00000 0.01051 0.01051 0.24109 D31 2.16089 0.00004 0.00000 0.00789 0.00790 2.16879 Item Value Threshold Converged? Maximum Force 0.001375 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.017370 0.001800 NO RMS Displacement 0.004879 0.001200 NO Predicted change in Energy=-1.397018D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660366 0.119987 1.168792 2 1 0 1.195859 0.327911 2.108954 3 6 0 -0.736108 0.077096 1.193945 4 1 0 -1.250156 0.249870 2.152923 5 6 0 1.354147 0.114943 -0.026502 6 1 0 2.432029 0.329268 -0.035041 7 6 0 -1.468158 0.031394 0.021361 8 1 0 -2.557359 0.173993 0.045761 9 6 0 -0.819914 1.842982 -0.863731 10 6 0 0.561511 1.884105 -0.886801 11 1 0 -1.378947 1.598827 -1.779490 12 1 0 1.105809 2.501843 -0.157726 13 1 0 -1.374494 2.429230 -0.116708 14 1 0 1.101832 1.677921 -1.822804 15 1 0 0.990806 -0.451172 -0.898204 16 1 0 -1.092566 -0.511438 -0.859285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101767 0.000000 3 C 1.397358 2.152358 0.000000 4 H 2.153016 2.447654 1.101697 0.000000 5 C 1.382058 2.151879 2.420762 3.398601 0.000000 6 H 2.152163 2.474841 3.407505 4.283921 1.099017 7 C 2.419723 3.397492 1.383090 2.153791 2.823947 8 H 3.408499 4.285685 2.155150 2.480860 3.912619 9 C 3.048129 3.898158 2.712822 3.438504 2.900623 10 C 2.710599 3.434921 3.046079 3.897792 2.120924 11 H 3.877903 4.833720 3.401503 4.159344 3.569969 12 H 2.762482 3.141963 3.331527 3.995128 2.403369 13 H 3.335531 3.996977 2.767288 3.149015 3.579042 14 H 3.401720 4.158136 3.878329 4.835037 2.394423 15 H 2.169766 3.113201 2.763763 3.850032 1.101076 16 H 2.754008 3.840812 2.165453 3.110920 2.659377 6 7 8 9 10 6 H 0.000000 7 C 3.911952 0.000000 8 H 4.992457 1.098767 0.000000 9 C 3.681466 2.117890 2.575153 0.000000 10 C 2.577178 2.894279 3.677160 1.382230 0.000000 11 H 4.379317 2.389115 2.598143 1.100338 2.154914 12 H 2.548331 3.572184 4.345008 2.154287 1.099732 13 H 4.348117 2.403634 2.551796 1.099677 2.153676 14 H 2.604685 3.566069 4.375273 2.154107 1.100255 15 H 1.852366 2.669265 3.724430 2.922848 2.374436 16 H 3.716037 1.100578 1.853252 2.370158 2.911246 11 12 13 14 15 11 H 0.000000 12 H 3.101543 0.000000 13 H 1.858611 2.481704 0.000000 14 H 2.482418 1.857781 3.099584 0.000000 15 H 3.254980 3.046610 3.808162 2.323844 0.000000 16 H 2.319916 3.795379 3.046052 3.246081 2.084606 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 1.264560 0.680864 0.288499 2 1 0 1.857150 1.197289 1.060530 3 6 0 1.245615 -0.716366 0.288135 4 1 0 1.825826 -1.250163 1.057649 5 6 0 0.404993 1.407496 -0.513520 6 1 0 0.308083 2.492804 -0.370158 7 6 0 0.362408 -1.416130 -0.513871 8 1 0 0.234945 -2.499110 -0.378978 9 6 0 -1.466605 -0.672093 0.252014 10 6 0 -1.445644 0.709978 0.252593 11 1 0 -2.018094 -1.214151 -0.530787 12 1 0 -1.281478 1.257348 1.192192 13 1 0 -1.320222 -1.224054 1.191801 14 1 0 -1.985328 1.268047 -0.527061 15 1 0 0.108418 1.046947 -1.510724 16 1 0 0.078740 -1.037446 -1.507553 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3810555 3.8550377 2.4563121 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2071411077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 -0.000735 -0.000219 0.011508 Ang= -1.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111666195139 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0052 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 -0.000171282 -0.000120033 -0.000059967 2 1 0.000011917 -0.000023525 0.000023070 3 6 -0.000496415 0.000114384 -0.000884694 4 1 0.000003261 0.000023874 -0.000088593 5 6 0.000307825 0.000388092 -0.000116990 6 1 -0.000009362 -0.000025999 -0.000082444 7 6 0.000435076 0.000000731 0.001055031 8 1 0.000068717 0.000071784 0.000066692 9 6 -0.000984624 -0.000548027 0.000271064 10 6 0.001163242 -0.000018517 -0.000165820 11 1 0.000036868 0.000137742 0.000010275 12 1 -0.000021790 -0.000039473 0.000002650 13 1 -0.000108741 -0.000080471 -0.000002530 14 1 0.000077781 -0.000225697 0.000094193 15 1 -0.000043952 0.000317938 0.000267015 16 1 -0.000268521 0.000027195 -0.000388950 ------------------------------------------------------------------- Cartesian Forces: Max 0.001163242 RMS 0.000350947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001172871 RMS 0.000234942 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 9 10 11 12 13 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20253 -0.00271 0.01105 0.01324 0.01615 Eigenvalues --- 0.01841 0.02031 0.02365 0.02770 0.03099 Eigenvalues --- 0.03376 0.03737 0.03872 0.05091 0.05964 Eigenvalues --- 0.06584 0.06950 0.08421 0.09368 0.10279 Eigenvalues --- 0.10604 0.10719 0.11079 0.12041 0.13321 Eigenvalues --- 0.13712 0.20119 0.29214 0.30476 0.35596 Eigenvalues --- 0.36449 0.36614 0.37329 0.39543 0.40044 Eigenvalues --- 0.40718 0.40893 0.41497 0.42254 0.49172 Eigenvalues --- 0.57580 0.92672 Eigenvectors required to have negative eigenvalues: A26 A25 R13 R10 R16 1 0.42410 0.39629 0.28111 -0.26765 0.25095 D10 D8 D16 R5 D17 1 -0.21758 0.19616 -0.19473 -0.18187 0.17260 RFO step: Lambda0=2.044147014D-06 Lambda=-2.71321513D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12284991 RMS(Int)= 0.00991535 Iteration 2 RMS(Cart)= 0.01167473 RMS(Int)= 0.00220835 Iteration 3 RMS(Cart)= 0.00012571 RMS(Int)= 0.00220615 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00220615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08204 0.00002 0.00000 0.00130 0.00130 2.08334 R2 2.64062 0.00015 0.00000 0.00777 0.00865 2.64928 R3 2.61171 0.00007 0.00000 -0.01875 -0.01785 2.59386 R4 2.08191 -0.00007 0.00000 -0.00223 -0.00223 2.07968 R5 2.61366 -0.00095 0.00000 -0.01431 -0.01429 2.59938 R6 2.07684 -0.00001 0.00000 -0.00056 -0.00056 2.07628 R7 2.08073 -0.00013 0.00000 -0.00967 -0.00930 2.07143 R8 2.07637 -0.00006 0.00000 -0.00010 -0.00010 2.07627 R9 2.07979 0.00022 0.00000 0.00602 0.00509 2.08488 R10 2.61204 0.00117 0.00000 0.02398 0.02300 2.63504 R11 2.07934 -0.00006 0.00000 0.00073 0.00073 2.08007 R12 2.07809 0.00001 0.00000 0.00217 0.00217 2.08026 R13 4.47895 -0.00024 0.00000 -0.02214 -0.02176 4.45719 R14 2.07819 -0.00003 0.00000 -0.00783 -0.00783 2.07036 R15 2.07918 0.00000 0.00000 -0.00260 -0.00260 2.07658 R16 4.48703 -0.00052 0.00000 -0.02676 -0.02735 4.45968 A1 2.06707 -0.00012 0.00000 -0.00549 -0.00588 2.06120 A2 2.08830 -0.00011 0.00000 0.00451 0.00438 2.09268 A3 2.11429 0.00022 0.00000 0.00686 0.00655 2.12084 A4 2.06821 -0.00016 0.00000 0.00253 0.00279 2.07101 A5 2.11146 0.00036 0.00000 0.00251 0.00130 2.11276 A6 2.09000 -0.00021 0.00000 -0.00090 -0.00045 2.08956 A7 2.09249 0.00023 0.00000 0.02032 0.01906 2.11155 A8 2.11873 -0.00023 0.00000 0.01481 0.01451 2.13324 A9 2.00177 -0.00001 0.00000 -0.00161 -0.00412 1.99765 A10 2.09620 -0.00011 0.00000 -0.00406 -0.00269 2.09351 A11 2.11070 0.00020 0.00000 0.00700 0.00522 2.11591 A12 2.00433 -0.00004 0.00000 0.00274 0.00300 2.00733 A13 2.09494 0.00005 0.00000 0.00438 0.00590 2.10084 A14 2.09381 -0.00003 0.00000 -0.00217 -0.00097 2.09284 A15 1.71586 0.00022 0.00000 -0.08823 -0.09382 1.62204 A16 2.01245 -0.00004 0.00000 -0.01529 -0.01753 1.99492 A17 1.28981 -0.00010 0.00000 0.04855 0.05093 1.34075 A18 2.06041 -0.00009 0.00000 0.08137 0.08397 2.14438 A19 2.09474 -0.00005 0.00000 0.03915 0.04059 2.13532 A20 2.09373 0.00012 0.00000 -0.00413 -0.00317 2.09056 A21 1.72289 0.00001 0.00000 0.09613 0.08868 1.81157 A22 2.01108 -0.00001 0.00000 -0.00282 -0.00795 2.00313 A23 2.05573 -0.00007 0.00000 -0.10945 -0.10699 1.94874 A24 1.28994 -0.00003 0.00000 -0.08497 -0.08178 1.20816 A25 1.10424 -0.00041 0.00000 0.05255 0.05380 1.15805 A26 1.10494 -0.00033 0.00000 -0.02683 -0.02447 1.08047 D1 -0.00293 0.00005 0.00000 -0.00948 -0.00967 -0.01260 D2 2.96232 -0.00002 0.00000 0.01720 0.01580 2.97811 D3 -2.96795 0.00014 0.00000 -0.04793 -0.04659 -3.01453 D4 -0.00270 0.00007 0.00000 -0.02125 -0.02112 -0.02382 D5 -0.01226 -0.00001 0.00000 -0.13884 -0.14008 -0.15234 D6 2.71473 -0.00004 0.00000 -0.04476 -0.04513 2.66960 D7 2.95064 -0.00010 0.00000 -0.10092 -0.10352 2.84712 D8 -0.60555 -0.00013 0.00000 -0.00684 -0.00857 -0.61413 D9 -2.95554 0.00020 0.00000 -0.00741 -0.00559 -2.96113 D10 0.60496 0.00008 0.00000 -0.02378 -0.02191 0.58305 D11 0.00753 0.00013 0.00000 0.01995 0.02047 0.02800 D12 -2.71516 0.00002 0.00000 0.00358 0.00415 -2.71101 D13 1.74990 -0.00019 0.00000 -0.00027 -0.00373 1.74617 D14 -1.78624 -0.00015 0.00000 0.09392 0.09036 -1.69588 D15 -1.75290 0.00030 0.00000 0.00417 0.00720 -1.74570 D16 1.78690 0.00021 0.00000 -0.00977 -0.00703 1.77987 D17 2.69922 -0.00002 0.00000 -0.12759 -0.12621 2.57301 D18 0.00581 -0.00016 0.00000 -0.20840 -0.20847 -0.20266 D19 -1.32745 -0.00013 0.00000 -0.16368 -0.16185 -1.48929 D20 0.00126 0.00004 0.00000 -0.09031 -0.09065 -0.08939 D21 -2.69215 -0.00011 0.00000 -0.17112 -0.17290 -2.86506 D22 2.25778 -0.00008 0.00000 -0.12641 -0.12628 2.13149 D23 -2.25476 -0.00001 0.00000 -0.12083 -0.12141 -2.37617 D24 1.33502 -0.00016 0.00000 -0.20164 -0.20367 1.13135 D25 0.00176 -0.00013 0.00000 -0.15692 -0.15705 -0.15529 D26 2.04627 -0.00012 0.00000 0.16228 0.15828 2.20455 D27 -2.16060 -0.00012 0.00000 0.18917 0.18553 -1.97506 D28 -0.23191 -0.00020 0.00000 0.18529 0.18723 -0.04468 D29 -2.04107 0.00009 0.00000 0.19154 0.19452 -1.84656 D30 0.24109 -0.00001 0.00000 0.25043 0.24496 0.48605 D31 2.16879 -0.00003 0.00000 0.22077 0.22597 2.39476 Item Value Threshold Converged? Maximum Force 0.001173 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.411718 0.001800 NO RMS Displacement 0.126373 0.001200 NO Predicted change in Energy=-8.681226D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.639438 0.129068 1.197002 2 1 0 1.127610 0.313872 2.168054 3 6 0 -0.760631 0.064967 1.163416 4 1 0 -1.317399 0.188761 2.104600 5 6 0 1.385472 0.130441 0.044831 6 1 0 2.436121 0.451808 0.051701 7 6 0 -1.440788 0.028904 -0.031644 8 1 0 -2.532723 0.150015 -0.045179 9 6 0 -0.836357 1.872646 -0.783191 10 6 0 0.544940 1.849224 -0.972477 11 1 0 -1.517373 1.721038 -1.634559 12 1 0 1.228852 2.462664 -0.375598 13 1 0 -1.267356 2.458892 0.042870 14 1 0 0.959229 1.492557 -1.925728 15 1 0 1.092012 -0.442754 -0.842231 16 1 0 -1.016392 -0.475340 -0.916421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102455 0.000000 3 C 1.401938 2.153300 0.000000 4 H 2.157895 2.449030 1.100519 0.000000 5 C 1.372613 2.146676 2.421007 3.398759 0.000000 6 H 2.154981 2.492023 3.406578 4.286316 1.098720 7 C 2.418045 3.393604 1.375531 2.145767 2.829117 8 H 3.406766 4.280570 2.146683 2.469830 3.919277 9 C 3.023111 3.872569 2.657578 3.377307 2.942350 10 C 2.770289 3.543973 3.074106 3.961545 2.166939 11 H 3.899223 4.841065 3.338248 4.045883 3.711719 12 H 2.875091 3.331324 3.474990 4.219646 2.374986 13 H 3.224277 3.854008 2.691333 3.067039 3.529757 14 H 3.422398 4.263414 3.812971 4.808998 2.433135 15 H 2.165704 3.104121 2.777172 3.858482 1.096152 16 H 2.752025 3.838436 2.164041 3.107765 2.657053 6 7 8 9 10 6 H 0.000000 7 C 3.900797 0.000000 8 H 4.978943 1.098714 0.000000 9 C 3.664005 2.080755 2.527801 0.000000 10 C 2.564815 2.853391 3.635821 1.394402 0.000000 11 H 4.481576 2.332063 2.454624 1.100725 2.169773 12 H 2.384035 3.628839 4.427976 2.186171 1.095587 13 H 4.212387 2.437309 2.634354 1.100827 2.164957 14 H 2.678542 3.389678 4.187197 2.161941 1.098879 15 H 1.845531 2.700850 3.758373 3.013830 2.359961 16 H 3.703608 1.103270 1.857254 2.358644 2.800803 11 12 13 14 15 11 H 0.000000 12 H 3.110747 0.000000 13 H 1.849515 2.531044 0.000000 14 H 2.504105 1.848434 3.125198 0.000000 15 H 3.481188 2.945832 3.843120 2.221942 0.000000 16 H 2.364483 3.737042 3.097248 2.965536 2.109961 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 1.343642 0.519594 0.307266 2 1 0 2.022847 0.915401 1.080197 3 6 0 1.143607 -0.866868 0.251250 4 1 0 1.678480 -1.506759 0.969299 5 6 0 0.599635 1.383334 -0.457243 6 1 0 0.558814 2.455681 -0.221465 7 6 0 0.171291 -1.411458 -0.555044 8 1 0 -0.086284 -2.475453 -0.461540 9 6 0 -1.491276 -0.530064 0.332964 10 6 0 -1.403437 0.852762 0.176652 11 1 0 -2.132668 -1.125900 -0.334262 12 1 0 -1.250825 1.529944 1.024263 13 1 0 -1.322728 -0.982465 1.322280 14 1 0 -1.818276 1.327746 -0.723256 15 1 0 0.265091 1.128166 -1.469429 16 1 0 -0.095225 -0.950159 -1.521157 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3851687 3.8551329 2.4512730 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2251695524 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998455 -0.004436 -0.001611 0.055366 Ang= -6.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.113586365029 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 1.0053 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 -0.004303311 -0.001875195 0.006148339 2 1 -0.000211916 0.001979456 -0.000403555 3 6 0.006268060 -0.003690732 0.005996725 4 1 0.000244649 0.001235181 0.000840954 5 6 0.004108737 0.004782909 -0.005733764 6 1 0.001312239 -0.003353613 0.002198664 7 6 -0.003643672 -0.000439506 -0.005443262 8 1 -0.000858377 -0.001135505 -0.000072050 9 6 0.016009077 0.004753726 -0.003958129 10 6 -0.016151191 -0.002877973 0.001614209 11 1 0.001348500 -0.000801797 -0.001052687 12 1 -0.002011752 0.001733436 0.002323383 13 1 0.001300886 -0.000192271 -0.000204886 14 1 -0.000876922 0.001723655 -0.001471965 15 1 -0.001589913 -0.002135569 -0.001544830 16 1 -0.000945092 0.000293799 0.000762855 ------------------------------------------------------------------- Cartesian Forces: Max 0.016151191 RMS 0.004310191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017626134 RMS 0.002803299 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 --- -0.20159 0.00221 0.01116 0.01399 0.01626 Eigenvalues --- 0.01879 0.02127 0.02369 0.02777 0.03115 Eigenvalues --- 0.03379 0.03727 0.03884 0.05163 0.05933 Eigenvalues --- 0.06531 0.06978 0.08499 0.09454 0.10330 Eigenvalues --- 0.10645 0.10769 0.11120 0.12093 0.13269 Eigenvalues --- 0.13679 0.20117 0.29334 0.30676 0.35575 Eigenvalues --- 0.36466 0.36615 0.37395 0.39543 0.40044 Eigenvalues --- 0.40717 0.40893 0.41518 0.42315 0.49138 Eigenvalues --- 0.57880 0.92539 Eigenvectors required to have negative eigenvalues: A26 A25 R13 R10 R16 1 0.43192 0.39207 0.27847 -0.26326 0.24860 D10 D8 D16 R5 D21 1 -0.21584 0.19795 -0.19582 -0.17884 -0.17079 RFO step: Lambda0=2.501483033D-04 Lambda=-3.25444459D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06008127 RMS(Int)= 0.00207523 Iteration 2 RMS(Cart)= 0.00236761 RMS(Int)= 0.00062206 Iteration 3 RMS(Cart)= 0.00000356 RMS(Int)= 0.00062205 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08334 -0.00012 0.00000 -0.00139 -0.00139 2.08195 R2 2.64928 -0.00223 0.00000 -0.00949 -0.00930 2.63997 R3 2.59386 0.00581 0.00000 0.02531 0.02553 2.61939 R4 2.07968 0.00073 0.00000 0.00175 0.00175 2.08143 R5 2.59938 0.00822 0.00000 0.01486 0.01485 2.61422 R6 2.07628 0.00029 0.00000 -0.00009 -0.00009 2.07619 R7 2.07143 0.00254 0.00000 0.00748 0.00767 2.07909 R8 2.07627 0.00073 0.00000 0.00011 0.00011 2.07638 R9 2.08488 0.00015 0.00000 -0.00452 -0.00483 2.08005 R10 2.63504 -0.01763 0.00000 -0.03305 -0.03326 2.60178 R11 2.08007 0.00009 0.00000 0.00014 0.00014 2.08021 R12 2.08026 -0.00077 0.00000 -0.00059 -0.00059 2.07967 R13 4.45719 0.00236 0.00000 0.02061 0.02088 4.47807 R14 2.07036 0.00098 0.00000 0.00738 0.00738 2.07774 R15 2.07658 0.00039 0.00000 0.00308 0.00308 2.07966 R16 4.45968 0.00227 0.00000 0.01167 0.01136 4.47104 A1 2.06120 0.00026 0.00000 0.00673 0.00645 2.06764 A2 2.09268 -0.00006 0.00000 -0.00625 -0.00640 2.08628 A3 2.12084 -0.00021 0.00000 -0.00341 -0.00330 2.11755 A4 2.07101 -0.00061 0.00000 -0.00417 -0.00429 2.06672 A5 2.11276 -0.00016 0.00000 -0.00269 -0.00287 2.10989 A6 2.08956 0.00068 0.00000 0.00305 0.00293 2.09249 A7 2.11155 -0.00141 0.00000 -0.01817 -0.01951 2.09203 A8 2.13324 -0.00040 0.00000 -0.01014 -0.01087 2.12237 A9 1.99765 0.00111 0.00000 0.00308 0.00111 1.99877 A10 2.09351 0.00062 0.00000 0.00330 0.00348 2.09699 A11 2.11591 -0.00094 0.00000 -0.00004 -0.00032 2.11559 A12 2.00733 0.00006 0.00000 -0.00822 -0.00822 1.99911 A13 2.10084 -0.00050 0.00000 -0.00312 -0.00297 2.09787 A14 2.09284 -0.00134 0.00000 -0.00933 -0.00895 2.08389 A15 1.62204 0.00189 0.00000 0.04740 0.04621 1.66825 A16 1.99492 0.00156 0.00000 0.01520 0.01487 2.00979 A17 1.34075 -0.00014 0.00000 -0.01281 -0.01226 1.32848 A18 2.14438 -0.00117 0.00000 -0.04425 -0.04350 2.10088 A19 2.13532 -0.00296 0.00000 -0.03253 -0.03234 2.10298 A20 2.09056 0.00012 0.00000 0.00214 0.00188 2.09245 A21 1.81157 0.00228 0.00000 -0.03397 -0.03571 1.77587 A22 2.00313 0.00213 0.00000 0.01067 0.00893 2.01206 A23 1.94874 0.00065 0.00000 0.06541 0.06624 2.01498 A24 1.20816 -0.00015 0.00000 0.03936 0.04012 1.24828 A25 1.15805 0.00449 0.00000 -0.04236 -0.04193 1.11612 A26 1.08047 0.00650 0.00000 0.01607 0.01682 1.09729 D1 -0.01260 0.00005 0.00000 0.00038 0.00017 -0.01244 D2 2.97811 -0.00059 0.00000 -0.02827 -0.02875 2.94936 D3 -3.01453 0.00023 0.00000 0.02494 0.02518 -2.98936 D4 -0.02382 -0.00042 0.00000 -0.00371 -0.00374 -0.02756 D5 -0.15234 0.00282 0.00000 0.12358 0.12289 -0.02945 D6 2.66960 0.00033 0.00000 0.02779 0.02775 2.69736 D7 2.84712 0.00267 0.00000 0.09961 0.09863 2.94574 D8 -0.61413 0.00018 0.00000 0.00382 0.00349 -0.61063 D9 -2.96113 -0.00050 0.00000 -0.00067 -0.00028 -2.96141 D10 0.58305 0.00025 0.00000 0.01556 0.01598 0.59903 D11 0.02800 -0.00126 0.00000 -0.03025 -0.03025 -0.00224 D12 -2.71101 -0.00051 0.00000 -0.01402 -0.01398 -2.72499 D13 1.74617 0.00077 0.00000 0.01008 0.00924 1.75541 D14 -1.69588 -0.00198 0.00000 -0.08340 -0.08456 -1.78043 D15 -1.74570 -0.00009 0.00000 0.00731 0.00786 -1.73784 D16 1.77987 0.00049 0.00000 0.02040 0.02084 1.80071 D17 2.57301 -0.00072 0.00000 0.02562 0.02606 2.59907 D18 -0.20266 0.00114 0.00000 0.08750 0.08740 -0.11526 D19 -1.48929 0.00010 0.00000 0.05964 0.05991 -1.42939 D20 -0.08939 -0.00047 0.00000 0.01503 0.01509 -0.07430 D21 -2.86506 0.00140 0.00000 0.07692 0.07643 -2.78863 D22 2.13149 0.00036 0.00000 0.04906 0.04893 2.18043 D23 -2.37617 0.00027 0.00000 0.03899 0.03893 -2.33724 D24 1.13135 0.00214 0.00000 0.10087 0.10027 1.23162 D25 -0.15529 0.00110 0.00000 0.07301 0.07278 -0.08251 D26 2.20455 -0.00079 0.00000 -0.06689 -0.06775 2.13680 D27 -1.97506 -0.00175 0.00000 -0.08056 -0.08101 -2.05608 D28 -0.04468 0.00002 0.00000 -0.06985 -0.06953 -0.11421 D29 -1.84656 -0.00032 0.00000 -0.09562 -0.09517 -1.94172 D30 0.48605 -0.00190 0.00000 -0.11733 -0.11877 0.36728 D31 2.39476 0.00024 0.00000 -0.11138 -0.11014 2.28462 Item Value Threshold Converged? Maximum Force 0.017626 0.000450 NO RMS Force 0.002803 0.000300 NO Maximum Displacement 0.199039 0.001800 NO RMS Displacement 0.059989 0.001200 NO Predicted change in Energy=-1.732908D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642713 0.135437 1.183397 2 1 0 1.155149 0.353347 2.134035 3 6 0 -0.752479 0.064184 1.180075 4 1 0 -1.287335 0.216817 2.130769 5 6 0 1.367322 0.131720 0.001762 6 1 0 2.439152 0.372638 0.016515 7 6 0 -1.458495 0.020049 -0.008770 8 1 0 -2.551258 0.134775 -0.006230 9 6 0 -0.819212 1.859858 -0.817818 10 6 0 0.552973 1.860777 -0.930478 11 1 0 -1.447488 1.685418 -1.704721 12 1 0 1.166530 2.490501 -0.270271 13 1 0 -1.295651 2.441443 -0.014142 14 1 0 1.025113 1.579854 -1.884045 15 1 0 1.042766 -0.453195 -0.871736 16 1 0 -1.055142 -0.496863 -0.892896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101720 0.000000 3 C 1.397014 2.152370 0.000000 4 H 2.151563 2.446299 1.101448 0.000000 5 C 1.386122 2.154234 2.426219 3.403986 0.000000 6 H 2.155243 2.476475 3.411088 4.287314 1.098671 7 C 2.418606 3.396150 1.383387 2.155375 2.828043 8 H 3.408323 4.285552 2.155901 2.484149 3.918590 9 C 3.019224 3.857604 2.687095 3.407769 2.905013 10 C 2.730077 3.467881 3.063721 3.931993 2.126469 11 H 3.887494 4.825368 3.381344 4.110161 3.639947 12 H 2.816711 3.216868 3.416594 4.117777 2.382890 13 H 3.241762 3.870559 2.715245 3.090255 3.525124 14 H 3.412003 4.203116 3.853040 4.829494 2.402178 15 H 2.174880 3.114129 2.774981 3.859187 1.100209 16 H 2.755632 3.843248 2.168776 3.115414 2.657793 6 7 8 9 10 6 H 0.000000 7 C 3.913644 0.000000 8 H 4.996127 1.098772 0.000000 9 C 3.677617 2.109061 2.575766 0.000000 10 C 2.582445 2.878164 3.670091 1.376802 0.000000 11 H 4.448821 2.376936 2.551014 1.100798 2.152219 12 H 2.487399 3.614177 4.409208 2.154227 1.099490 13 H 4.269619 2.426870 2.626277 1.100514 2.143421 14 H 2.658759 3.481086 4.290090 2.148669 1.100511 15 H 1.849563 2.687932 3.743237 2.969863 2.365970 16 H 3.713913 1.100714 1.850272 2.369691 2.854105 11 12 13 14 15 11 H 0.000000 12 H 3.088510 0.000000 13 H 1.858140 2.475953 0.000000 14 H 2.481342 1.858371 3.102389 0.000000 15 H 3.386576 3.007062 3.818716 2.271204 0.000000 16 H 2.361217 3.774631 3.076312 3.102030 2.098469 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 1.246245 0.701538 0.304442 2 1 0 1.826799 1.214091 1.088045 3 6 0 1.263582 -0.694913 0.268784 4 1 0 1.866842 -1.230890 1.018446 5 6 0 0.374931 1.431922 -0.488455 6 1 0 0.247983 2.509060 -0.313139 7 6 0 0.385655 -1.395655 -0.538660 8 1 0 0.290618 -2.485397 -0.435077 9 6 0 -1.423289 -0.708882 0.300509 10 6 0 -1.481831 0.663502 0.207129 11 1 0 -1.986880 -1.336540 -0.406715 12 1 0 -1.389155 1.288380 1.107027 13 1 0 -1.212282 -1.175557 1.274584 14 1 0 -2.003856 1.133762 -0.639907 15 1 0 0.098061 1.098118 -1.499582 16 1 0 0.070119 -1.000100 -1.516180 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3802048 3.8624485 2.4606455 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2414478241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997637 0.003576 0.000809 -0.068614 Ang= 7.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.112067979073 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 1.0052 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 0.002649989 -0.001197043 -0.003946058 2 1 -0.000011622 0.000235279 -0.000123949 3 6 0.000814053 0.000149284 -0.001045675 4 1 -0.000298126 0.000027547 -0.000125669 5 6 -0.002588672 0.000690949 0.003857870 6 1 0.000122558 -0.000010696 0.000201327 7 6 0.000144956 0.000541601 0.000652449 8 1 -0.000012952 0.000389544 0.000328904 9 6 -0.007711844 0.001302207 0.000248818 10 6 0.008328196 -0.001611257 -0.000413810 11 1 -0.000074591 -0.001129438 0.000366763 12 1 -0.000105137 -0.000075225 0.000415269 13 1 -0.000828748 -0.000138761 -0.000345580 14 1 0.000168329 0.001238335 -0.000384171 15 1 -0.000686058 -0.000304833 0.000414755 16 1 0.000089669 -0.000107492 -0.000101243 ------------------------------------------------------------------- Cartesian Forces: Max 0.008328196 RMS 0.001975689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007945129 RMS 0.001195378 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 9 10 11 12 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20368 -0.00135 0.01102 0.01375 0.01628 Eigenvalues --- 0.01836 0.02070 0.02362 0.02782 0.03105 Eigenvalues --- 0.03410 0.03756 0.03911 0.05232 0.05951 Eigenvalues --- 0.06548 0.07007 0.08447 0.09621 0.10303 Eigenvalues --- 0.10626 0.10728 0.11111 0.12097 0.13424 Eigenvalues --- 0.13825 0.20149 0.29372 0.31805 0.35606 Eigenvalues --- 0.36500 0.36615 0.37672 0.39570 0.40046 Eigenvalues --- 0.40723 0.40900 0.41531 0.42653 0.49302 Eigenvalues --- 0.58203 0.92624 Eigenvectors required to have negative eigenvalues: A26 A25 R13 R10 R16 1 0.42270 0.39811 0.27623 -0.26740 0.24268 D10 D8 D16 R5 D21 1 -0.21802 0.19859 -0.19613 -0.18021 -0.17107 RFO step: Lambda0=1.541172042D-05 Lambda=-3.35149396D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.849 Iteration 1 RMS(Cart)= 0.13503891 RMS(Int)= 0.01386614 Iteration 2 RMS(Cart)= 0.01700937 RMS(Int)= 0.00259689 Iteration 3 RMS(Cart)= 0.00021457 RMS(Int)= 0.00258955 Iteration 4 RMS(Cart)= 0.00000082 RMS(Int)= 0.00258955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08195 -0.00007 0.00000 0.00201 0.00201 2.08396 R2 2.63997 -0.00009 0.00000 0.00382 0.00475 2.64473 R3 2.61939 -0.00512 0.00000 -0.05261 -0.05163 2.56776 R4 2.08143 0.00004 0.00000 0.00220 0.00220 2.08363 R5 2.61422 -0.00055 0.00000 -0.00651 -0.00652 2.60771 R6 2.07619 0.00012 0.00000 0.00370 0.00370 2.07988 R7 2.07909 -0.00010 0.00000 0.00562 0.00563 2.08473 R8 2.07638 0.00005 0.00000 0.00069 0.00069 2.07707 R9 2.08005 0.00020 0.00000 0.00455 0.00391 2.08396 R10 2.60178 0.00795 0.00000 0.06659 0.06569 2.66747 R11 2.08021 -0.00007 0.00000 -0.00495 -0.00495 2.07525 R12 2.07967 0.00003 0.00000 -0.00663 -0.00663 2.07304 R13 4.47807 -0.00068 0.00000 0.04152 0.04112 4.51918 R14 2.07774 0.00015 0.00000 -0.00043 -0.00043 2.07730 R15 2.07966 0.00009 0.00000 -0.00287 -0.00287 2.07679 R16 4.47104 0.00011 0.00000 0.07401 0.07413 4.54516 A1 2.06764 -0.00011 0.00000 -0.01188 -0.01202 2.05562 A2 2.08628 -0.00026 0.00000 0.01025 0.01004 2.09632 A3 2.11755 0.00033 0.00000 -0.00740 -0.00914 2.10841 A4 2.06672 -0.00016 0.00000 0.00095 0.00163 2.06834 A5 2.10989 0.00099 0.00000 0.01071 0.00866 2.11855 A6 2.09249 -0.00079 0.00000 -0.01225 -0.01108 2.08141 A7 2.09203 -0.00028 0.00000 0.00326 0.00362 2.09565 A8 2.12237 0.00005 0.00000 -0.01572 -0.01578 2.10659 A9 1.99877 0.00017 0.00000 -0.00326 -0.00413 1.99464 A10 2.09699 -0.00004 0.00000 -0.01668 -0.01464 2.08234 A11 2.11559 -0.00101 0.00000 -0.01069 -0.01333 2.10225 A12 1.99911 0.00096 0.00000 0.02798 0.02846 2.02757 A13 2.09787 0.00030 0.00000 -0.01024 -0.00822 2.08965 A14 2.08389 0.00052 0.00000 0.03308 0.03383 2.11772 A15 1.66825 -0.00064 0.00000 0.10061 0.09392 1.76217 A16 2.00979 -0.00043 0.00000 0.01324 0.00763 2.01742 A17 1.32848 -0.00016 0.00000 -0.08805 -0.08600 1.24249 A18 2.10088 -0.00003 0.00000 -0.11444 -0.11127 1.98961 A19 2.10298 0.00006 0.00000 -0.02633 -0.02521 2.07777 A20 2.09245 -0.00003 0.00000 -0.00782 -0.00489 2.08756 A21 1.77587 -0.00103 0.00000 -0.11810 -0.12435 1.65151 A22 2.01206 -0.00012 0.00000 0.01392 0.00908 2.02114 A23 2.01498 0.00050 0.00000 0.08842 0.08746 2.10244 A24 1.24828 0.00090 0.00000 0.10605 0.10875 1.35703 A25 1.11612 -0.00011 0.00000 -0.02590 -0.02556 1.09056 A26 1.09729 -0.00148 0.00000 -0.00161 0.00097 1.09826 D1 -0.01244 -0.00007 0.00000 -0.00563 -0.00494 -0.01737 D2 2.94936 0.00006 0.00000 -0.01069 -0.01107 2.93829 D3 -2.98936 0.00024 0.00000 0.05634 0.05812 -2.93123 D4 -0.02756 0.00037 0.00000 0.05128 0.05199 0.02443 D5 -0.02945 0.00028 0.00000 0.11268 0.11240 0.08295 D6 2.69736 0.00015 0.00000 0.06758 0.06813 2.76549 D7 2.94574 -0.00002 0.00000 0.04799 0.04579 2.99153 D8 -0.61063 -0.00016 0.00000 0.00289 0.00152 -0.60911 D9 -2.96141 -0.00012 0.00000 0.03298 0.03513 -2.92628 D10 0.59903 -0.00010 0.00000 0.02480 0.02719 0.62623 D11 -0.00224 0.00008 0.00000 0.02924 0.03027 0.02802 D12 -2.72499 0.00010 0.00000 0.02106 0.02233 -2.70265 D13 1.75541 0.00032 0.00000 0.00496 0.00117 1.75658 D14 -1.78043 0.00010 0.00000 -0.03626 -0.03877 -1.81921 D15 -1.73784 -0.00061 0.00000 -0.04403 -0.04020 -1.77804 D16 1.80071 -0.00040 0.00000 -0.04231 -0.03859 1.76212 D17 2.59907 0.00071 0.00000 0.20987 0.21104 2.81012 D18 -0.11526 0.00096 0.00000 0.26079 0.26095 0.14569 D19 -1.42939 0.00048 0.00000 0.20252 0.20444 -1.22494 D20 -0.07430 -0.00011 0.00000 0.11965 0.11914 0.04484 D21 -2.78863 0.00014 0.00000 0.17057 0.16904 -2.61958 D22 2.18043 -0.00034 0.00000 0.11229 0.11254 2.29297 D23 -2.33724 0.00015 0.00000 0.16611 0.16408 -2.17315 D24 1.23162 0.00040 0.00000 0.21703 0.21399 1.44560 D25 -0.08251 -0.00008 0.00000 0.15875 0.15748 0.07497 D26 2.13680 -0.00079 0.00000 -0.18168 -0.18662 1.95019 D27 -2.05608 -0.00033 0.00000 -0.21272 -0.21954 -2.27562 D28 -0.11421 -0.00091 0.00000 -0.24001 -0.23536 -0.34957 D29 -1.94172 -0.00002 0.00000 -0.19678 -0.19356 -2.13529 D30 0.36728 -0.00045 0.00000 -0.26667 -0.27229 0.09498 D31 2.28462 -0.00032 0.00000 -0.22640 -0.21922 2.06540 Item Value Threshold Converged? Maximum Force 0.007945 0.000450 NO RMS Force 0.001195 0.000300 NO Maximum Displacement 0.416476 0.001800 NO RMS Displacement 0.144391 0.001200 NO Predicted change in Energy=-2.714187D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684557 0.096255 1.146041 2 1 0 1.229881 0.326969 2.076375 3 6 0 -0.714027 0.083440 1.195847 4 1 0 -1.208140 0.286654 2.160373 5 6 0 1.338440 0.095578 -0.045085 6 1 0 2.428017 0.248010 -0.076184 7 6 0 -1.473751 0.040968 0.044652 8 1 0 -2.553645 0.236611 0.105132 9 6 0 -0.826587 1.831049 -0.909962 10 6 0 0.580474 1.922442 -0.844066 11 1 0 -1.308051 1.504143 -1.841261 12 1 0 1.039258 2.531966 -0.052628 13 1 0 -1.467615 2.387694 -0.215234 14 1 0 1.176000 1.800243 -1.759595 15 1 0 0.932600 -0.455924 -0.910054 16 1 0 -1.132755 -0.539335 -0.828906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102782 0.000000 3 C 1.399530 2.147886 0.000000 4 H 2.155789 2.439800 1.102612 0.000000 5 C 1.358802 2.136801 2.398475 3.374259 0.000000 6 H 2.134599 2.464807 3.393758 4.269112 1.100628 7 C 2.423718 3.394012 1.379940 2.146435 2.814153 8 H 3.404283 4.267204 2.144135 2.457011 3.897535 9 C 3.085484 3.925496 2.738839 3.457990 2.906409 10 C 2.703020 3.390610 3.036265 3.860259 2.133147 11 H 3.857021 4.814011 3.405185 4.183938 3.494885 12 H 2.737756 3.070993 3.260058 3.871640 2.454700 13 H 3.425728 4.095674 2.805108 3.182013 3.627216 14 H 3.404087 4.109514 3.905670 4.831276 2.423183 15 H 2.143350 3.101621 2.727108 3.815981 1.103191 16 H 2.758081 3.843590 2.159353 3.102214 2.669137 6 7 8 9 10 6 H 0.000000 7 C 3.909126 0.000000 8 H 4.984974 1.099138 0.000000 9 C 3.713980 2.129436 2.560347 0.000000 10 C 2.608982 2.923971 3.683165 1.411565 0.000000 11 H 4.318747 2.392699 2.635638 1.098177 2.176212 12 H 2.673137 3.539739 4.266438 2.169720 1.099262 13 H 4.446745 2.361080 2.430896 1.097004 2.192386 14 H 2.609760 3.656712 4.453359 2.175588 1.098990 15 H 1.851252 2.636076 3.696500 2.885305 2.405197 16 H 3.723654 1.102785 1.869076 2.391449 2.999288 11 12 13 14 15 11 H 0.000000 12 H 3.124979 0.000000 13 H 1.857441 2.516281 0.000000 14 H 2.502970 1.862217 3.117508 0.000000 15 H 3.119219 3.110312 3.785495 2.423067 0.000000 16 H 2.287224 3.840981 3.009356 3.416162 2.068631 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 1.303440 0.621917 0.270372 2 1 0 1.896987 1.113873 1.058921 3 6 0 1.196912 -0.773028 0.308646 4 1 0 1.721147 -1.319038 1.110397 5 6 0 0.494430 1.359733 -0.534285 6 1 0 0.488431 2.457349 -0.453137 7 6 0 0.291705 -1.446688 -0.485719 8 1 0 0.089110 -2.508885 -0.288754 9 6 0 -1.533514 -0.589154 0.198174 10 6 0 -1.392770 0.811991 0.295637 11 1 0 -2.056902 -1.025287 -0.663130 12 1 0 -1.163082 1.258603 1.273470 13 1 0 -1.459586 -1.232905 1.083350 14 1 0 -1.923626 1.461703 -0.414184 15 1 0 0.177571 0.975837 -1.518793 16 1 0 0.068735 -1.089884 -1.505086 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3739952 3.8316900 2.4466331 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0874500866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999041 0.002843 0.004625 0.043437 Ang= 5.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.114215730246 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 1.0053 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 -0.013354634 0.005227894 0.022306792 2 1 0.000355454 -0.001830198 0.000750261 3 6 -0.003285600 0.000886292 0.002762097 4 1 0.000718505 -0.000155774 0.000088599 5 6 0.016273129 -0.004096414 -0.023146251 6 1 -0.000646890 0.002050027 -0.001266320 7 6 0.000216515 -0.002487436 0.000746803 8 1 -0.000181585 -0.001716539 -0.001529605 9 6 0.032660728 -0.002662075 0.002330599 10 6 -0.034561313 0.000145195 -0.001676297 11 1 0.000797273 0.002043751 -0.001394553 12 1 0.000105050 -0.001340145 -0.000497556 13 1 0.002219171 0.001984523 0.000390508 14 1 -0.000184195 -0.002680579 0.001399689 15 1 0.000818369 0.002547214 -0.001316419 16 1 -0.001949977 0.002084264 0.000051654 ------------------------------------------------------------------- Cartesian Forces: Max 0.034561313 RMS 0.008994617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032564231 RMS 0.005351933 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 12 13 14 15 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 --- -0.20517 -0.00642 0.00460 0.01396 0.01601 Eigenvalues --- 0.01788 0.01850 0.02353 0.02753 0.03106 Eigenvalues --- 0.03348 0.03759 0.03927 0.05172 0.05958 Eigenvalues --- 0.06619 0.07167 0.08404 0.10008 0.10434 Eigenvalues --- 0.10589 0.10735 0.11167 0.11986 0.13689 Eigenvalues --- 0.14021 0.20171 0.29218 0.33859 0.35930 Eigenvalues --- 0.36555 0.36628 0.38907 0.39816 0.40089 Eigenvalues --- 0.40737 0.40933 0.41610 0.46657 0.51928 Eigenvalues --- 0.58372 0.92639 Eigenvectors required to have negative eigenvalues: A26 A25 R13 R10 R16 1 0.40863 0.40511 0.29296 -0.26308 0.24968 D10 D16 D8 R5 D17 1 -0.20926 -0.19578 0.19470 -0.18429 0.17206 RFO step: Lambda0=9.882689655D-05 Lambda=-8.31209057D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.569 Iteration 1 RMS(Cart)= 0.04723616 RMS(Int)= 0.00406631 Iteration 2 RMS(Cart)= 0.00588467 RMS(Int)= 0.00054410 Iteration 3 RMS(Cart)= 0.00001663 RMS(Int)= 0.00054397 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00054397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08396 0.00043 0.00000 -0.00099 -0.00099 2.08296 R2 2.64473 0.00136 0.00000 -0.00527 -0.00494 2.63979 R3 2.56776 0.02786 0.00000 0.07460 0.07458 2.64234 R4 2.08363 -0.00027 0.00000 -0.00042 -0.00042 2.08322 R5 2.60771 0.00101 0.00000 -0.00288 -0.00252 2.60519 R6 2.07988 -0.00032 0.00000 -0.00377 -0.00377 2.07611 R7 2.08473 0.00057 0.00000 0.00392 0.00373 2.08846 R8 2.07707 -0.00021 0.00000 0.00222 0.00222 2.07928 R9 2.08396 -0.00030 0.00000 -0.00037 -0.00041 2.08355 R10 2.66747 -0.03256 0.00000 -0.06475 -0.06509 2.60238 R11 2.07525 0.00022 0.00000 -0.00014 -0.00014 2.07511 R12 2.07304 -0.00004 0.00000 0.00170 0.00170 2.07474 R13 4.51918 0.00144 0.00000 0.23576 0.23590 4.75509 R14 2.07730 -0.00106 0.00000 -0.00069 -0.00069 2.07662 R15 2.07679 -0.00097 0.00000 0.00150 0.00150 2.07829 R16 4.54516 -0.00311 0.00000 0.01195 0.01173 4.55689 A1 2.05562 0.00028 0.00000 -0.00553 -0.00575 2.04987 A2 2.09632 0.00105 0.00000 0.00193 0.00165 2.09797 A3 2.10841 -0.00115 0.00000 -0.00477 -0.00502 2.10339 A4 2.06834 0.00075 0.00000 0.00121 0.00089 2.06924 A5 2.11855 -0.00292 0.00000 -0.00485 -0.00461 2.11394 A6 2.08141 0.00201 0.00000 -0.00168 -0.00204 2.07937 A7 2.09565 0.00202 0.00000 0.01003 0.00978 2.10543 A8 2.10659 -0.00083 0.00000 -0.02789 -0.02883 2.07777 A9 1.99464 -0.00051 0.00000 -0.00378 -0.00400 1.99064 A10 2.08234 0.00048 0.00000 0.00696 0.00492 2.08726 A11 2.10225 0.00439 0.00000 0.00279 0.00067 2.10292 A12 2.02757 -0.00435 0.00000 -0.04985 -0.05110 1.97646 A13 2.08965 -0.00090 0.00000 0.00319 0.00291 2.09256 A14 2.11772 -0.00199 0.00000 0.00878 0.00879 2.12651 A15 1.76217 0.00355 0.00000 0.05161 0.05167 1.81384 A16 2.01742 0.00181 0.00000 -0.00032 -0.00066 2.01676 A17 1.24249 0.00039 0.00000 0.00784 0.00784 1.25033 A18 1.98961 -0.00085 0.00000 -0.09233 -0.09213 1.89748 A19 2.07777 -0.00036 0.00000 0.01699 0.01660 2.09437 A20 2.08756 0.00017 0.00000 0.00748 0.00749 2.09505 A21 1.65151 0.00499 0.00000 -0.02063 -0.02097 1.63054 A22 2.02114 0.00039 0.00000 -0.00899 -0.00925 2.01189 A23 2.10244 -0.00190 0.00000 -0.00353 -0.00316 2.09928 A24 1.35703 -0.00404 0.00000 -0.00898 -0.00861 1.34842 A25 1.09056 -0.00058 0.00000 -0.04823 -0.04961 1.04095 A26 1.09826 0.00593 0.00000 -0.07245 -0.07236 1.02590 D1 -0.01737 0.00014 0.00000 -0.04193 -0.04193 -0.05930 D2 2.93829 -0.00061 0.00000 -0.07500 -0.07478 2.86351 D3 -2.93123 -0.00089 0.00000 -0.00111 -0.00134 -2.93258 D4 0.02443 -0.00165 0.00000 -0.03418 -0.03419 -0.00976 D5 0.08295 -0.00273 0.00000 0.08429 0.08427 0.16721 D6 2.76549 -0.00116 0.00000 0.02910 0.02927 2.79476 D7 2.99153 -0.00178 0.00000 0.04153 0.04157 3.03310 D8 -0.60911 -0.00021 0.00000 -0.01366 -0.01342 -0.62254 D9 -2.92628 0.00073 0.00000 0.05892 0.05828 -2.86800 D10 0.62623 0.00032 0.00000 0.18104 0.18093 0.80716 D11 0.02802 -0.00016 0.00000 0.02590 0.02554 0.05357 D12 -2.70265 -0.00058 0.00000 0.14802 0.14820 -2.55445 D13 1.75658 -0.00250 0.00000 0.02616 0.02554 1.78212 D14 -1.81921 -0.00039 0.00000 -0.02214 -0.02202 -1.84122 D15 -1.77804 0.00341 0.00000 -0.05939 -0.05875 -1.83679 D16 1.76212 0.00199 0.00000 0.04668 0.04486 1.80699 D17 2.81012 -0.00170 0.00000 0.01583 0.01603 2.82615 D18 0.14569 -0.00227 0.00000 -0.01755 -0.01765 0.12804 D19 -1.22494 -0.00043 0.00000 0.00466 0.00465 -1.22030 D20 0.04484 0.00130 0.00000 -0.02017 -0.02004 0.02481 D21 -2.61958 0.00073 0.00000 -0.05355 -0.05373 -2.67331 D22 2.29297 0.00257 0.00000 -0.03134 -0.03143 2.26154 D23 -2.17315 0.00062 0.00000 0.05280 0.05297 -2.12018 D24 1.44560 0.00005 0.00000 0.01943 0.01928 1.46489 D25 0.07497 0.00190 0.00000 0.04163 0.04158 0.11655 D26 1.95019 0.00222 0.00000 -0.04289 -0.04386 1.90633 D27 -2.27562 0.00027 0.00000 -0.05381 -0.05384 -2.32946 D28 -0.34957 0.00258 0.00000 -0.03314 -0.03290 -0.38247 D29 -2.13529 -0.00145 0.00000 -0.04270 -0.04198 -2.17727 D30 0.09498 0.00105 0.00000 -0.03944 -0.03915 0.05583 D31 2.06540 -0.00073 0.00000 -0.05482 -0.05456 2.01084 Item Value Threshold Converged? Maximum Force 0.032564 0.000450 NO RMS Force 0.005352 0.000300 NO Maximum Displacement 0.186811 0.001800 NO RMS Displacement 0.049453 0.001200 NO Predicted change in Energy=-3.785705D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.671135 0.114445 1.144539 2 1 0 1.207091 0.400732 2.064192 3 6 0 -0.723592 0.061511 1.202058 4 1 0 -1.218719 0.250240 2.168753 5 6 0 1.330764 0.131255 -0.088247 6 1 0 2.418772 0.274943 -0.139047 7 6 0 -1.483670 0.036130 0.052191 8 1 0 -2.560770 0.253918 0.107931 9 6 0 -0.778560 1.835565 -0.915347 10 6 0 0.592347 1.933614 -0.828997 11 1 0 -1.246188 1.514990 -1.855763 12 1 0 1.051387 2.521609 -0.022076 13 1 0 -1.441776 2.350915 -0.208274 14 1 0 1.210981 1.809282 -1.729750 15 1 0 0.913994 -0.454197 -0.927853 16 1 0 -1.218539 -0.638191 -0.778865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102257 0.000000 3 C 1.396916 2.141467 0.000000 4 H 2.153835 2.432722 1.102392 0.000000 5 C 1.398268 2.172765 2.426959 3.407062 0.000000 6 H 2.174301 2.517589 3.423239 4.307887 1.098631 7 C 2.417135 3.379538 1.378607 2.143800 2.819541 8 H 3.396943 4.247975 2.146942 2.459289 3.898406 9 C 3.050738 3.857358 2.762914 3.495521 2.835140 10 C 2.685224 3.331393 3.059681 3.885899 2.083859 11 H 3.826155 4.756700 3.425782 4.218658 3.417531 12 H 2.701855 2.979074 3.271259 3.887445 2.407535 13 H 3.360996 3.997976 2.783199 3.180070 3.553628 14 H 3.380155 4.046978 3.923363 4.851019 2.350459 15 H 2.162669 3.125562 2.735719 3.825397 1.105164 16 H 2.799431 3.878919 2.158382 3.078598 2.750989 6 7 8 9 10 6 H 0.000000 7 C 3.914417 0.000000 8 H 4.985708 1.100310 0.000000 9 C 3.641582 2.161314 2.593256 0.000000 10 C 2.561845 2.947335 3.693421 1.377119 0.000000 11 H 4.232820 2.425637 2.678530 1.098102 2.147022 12 H 2.632666 3.551005 4.266966 2.148789 1.098898 13 H 4.383866 2.329770 2.397818 1.097903 2.167278 14 H 2.518590 3.685177 4.474633 2.149935 1.099783 15 H 1.848842 2.636228 3.694355 2.847438 2.411404 16 H 3.804367 1.102569 1.839525 2.516283 3.145791 11 12 13 14 15 11 H 0.000000 12 H 3.107176 0.000000 13 H 1.857754 2.505926 0.000000 14 H 2.477936 1.857157 3.105701 0.000000 15 H 3.066773 3.113636 3.733108 2.419624 0.000000 16 H 2.407625 3.963537 3.051256 3.577272 2.145634 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.998870 1.023752 0.273963 2 1 0 1.339001 1.680590 1.091181 3 6 0 1.416799 -0.308873 0.302599 4 1 0 2.107301 -0.627604 1.100650 5 6 0 -0.056851 1.419134 -0.553248 6 1 0 -0.454019 2.442256 -0.503561 7 6 0 0.796306 -1.266956 -0.470463 8 1 0 0.958162 -2.332481 -0.248785 9 6 0 -1.245296 -1.041570 0.202100 10 6 0 -1.583818 0.289412 0.303821 11 1 0 -1.594656 -1.631133 -0.655916 12 1 0 -1.502682 0.804601 1.271073 13 1 0 -0.912902 -1.622800 1.072202 14 1 0 -2.299466 0.731151 -0.404867 15 1 0 -0.173427 0.938134 -1.541396 16 1 0 0.576635 -1.072111 -1.533214 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3944829 3.8227816 2.4568442 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1261270835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.984189 0.005164 -0.000952 -0.177044 Ang= 20.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.114974790610 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 1.0054 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 0.003916959 0.005254321 -0.010547085 2 1 0.002024083 -0.004247363 -0.000862059 3 6 0.005850854 0.005628591 0.003251867 4 1 0.000764339 0.000684425 0.000588921 5 6 -0.007499317 -0.005852955 0.011942613 6 1 -0.000877211 0.002792703 0.001175006 7 6 -0.006809070 -0.007902723 -0.004620771 8 1 -0.000161427 0.000369397 0.000207659 9 6 -0.009553255 -0.010333824 0.002847874 10 6 0.006682478 -0.004357819 0.001820514 11 1 -0.000812423 0.001168393 -0.001346524 12 1 0.000516644 0.001608870 0.000051624 13 1 0.001296264 0.004015632 -0.000619163 14 1 0.000450275 0.000392284 -0.001120896 15 1 0.000747756 0.003086160 0.000305517 16 1 0.003463051 0.007693907 -0.003075097 ------------------------------------------------------------------- Cartesian Forces: Max 0.011942613 RMS 0.004607170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014764450 RMS 0.002604707 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 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 --- -0.20308 0.00264 0.00892 0.01518 0.01631 Eigenvalues --- 0.01841 0.01941 0.02364 0.02743 0.03111 Eigenvalues --- 0.03336 0.03762 0.03911 0.05193 0.05888 Eigenvalues --- 0.06581 0.07229 0.08266 0.09829 0.10334 Eigenvalues --- 0.10522 0.10644 0.11079 0.11917 0.13654 Eigenvalues --- 0.13966 0.20108 0.28960 0.34226 0.35835 Eigenvalues --- 0.36554 0.36628 0.38979 0.39909 0.40124 Eigenvalues --- 0.40721 0.40937 0.41548 0.48119 0.55230 Eigenvalues --- 0.58550 0.92503 Eigenvectors required to have negative eigenvalues: A25 A26 R13 R10 R16 1 0.41290 0.40160 0.26156 -0.25861 0.24411 D10 D8 D16 D12 R5 1 -0.24003 0.19599 -0.19534 -0.18803 -0.18574 RFO step: Lambda0=7.233415222D-05 Lambda=-5.43110646D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.909 Iteration 1 RMS(Cart)= 0.05755380 RMS(Int)= 0.00510872 Iteration 2 RMS(Cart)= 0.00540936 RMS(Int)= 0.00069153 Iteration 3 RMS(Cart)= 0.00000991 RMS(Int)= 0.00069149 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00069149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08296 -0.00084 0.00000 -0.00086 -0.00086 2.08210 R2 2.63979 -0.00153 0.00000 0.00005 0.00048 2.64027 R3 2.64234 -0.01476 0.00000 -0.01708 -0.01662 2.62572 R4 2.08322 0.00029 0.00000 -0.00082 -0.00082 2.08240 R5 2.60519 0.00730 0.00000 0.00411 0.00410 2.60929 R6 2.07611 -0.00056 0.00000 0.00023 0.00023 2.07634 R7 2.08846 -0.00022 0.00000 -0.00536 -0.00546 2.08300 R8 2.07928 0.00024 0.00000 -0.00254 -0.00254 2.07674 R9 2.08355 -0.00088 0.00000 -0.00296 -0.00314 2.08042 R10 2.60238 0.00746 0.00000 0.00481 0.00439 2.60677 R11 2.07511 0.00116 0.00000 0.00304 0.00304 2.07815 R12 2.07474 0.00070 0.00000 0.00219 0.00219 2.07693 R13 4.75509 -0.00493 0.00000 -0.23329 -0.23370 4.52139 R14 2.07662 0.00111 0.00000 0.00157 0.00157 2.07819 R15 2.07829 0.00113 0.00000 0.00042 0.00042 2.07871 R16 4.55689 -0.00296 0.00000 -0.05781 -0.05755 4.49934 A1 2.04987 0.00212 0.00000 0.01384 0.01330 2.06318 A2 2.09797 -0.00180 0.00000 -0.00593 -0.00672 2.09125 A3 2.10339 0.00016 0.00000 0.00838 0.00758 2.11097 A4 2.06924 -0.00115 0.00000 -0.00262 -0.00255 2.06669 A5 2.11394 0.00082 0.00000 0.00167 0.00096 2.11489 A6 2.07937 0.00064 0.00000 0.00690 0.00712 2.08649 A7 2.10543 -0.00240 0.00000 -0.00703 -0.00768 2.09774 A8 2.07777 0.00257 0.00000 0.02931 0.02826 2.10603 A9 1.99064 0.00060 0.00000 0.00800 0.00755 1.99820 A10 2.08726 -0.00010 0.00000 0.00966 0.00899 2.09626 A11 2.10292 0.00109 0.00000 0.01471 0.01204 2.11496 A12 1.97646 0.00048 0.00000 0.01909 0.01817 1.99463 A13 2.09256 0.00096 0.00000 0.00005 0.00006 2.09263 A14 2.12651 -0.00209 0.00000 -0.02319 -0.02359 2.10292 A15 1.81384 -0.00209 0.00000 -0.05642 -0.05740 1.75644 A16 2.01676 0.00054 0.00000 0.00172 -0.00023 2.01653 A17 1.25033 0.00031 0.00000 0.01626 0.01657 1.26689 A18 1.89748 0.00433 0.00000 0.11128 0.11252 2.01000 A19 2.09437 -0.00014 0.00000 -0.00346 -0.00369 2.09068 A20 2.09505 -0.00021 0.00000 -0.00064 -0.00001 2.09503 A21 1.63054 0.00084 0.00000 0.05569 0.05496 1.68551 A22 2.01189 -0.00006 0.00000 -0.00067 -0.00103 2.01086 A23 2.09928 -0.00037 0.00000 -0.02102 -0.02122 2.07806 A24 1.34842 0.00038 0.00000 -0.03014 -0.02953 1.31889 A25 1.04095 -0.00056 0.00000 0.04033 0.03961 1.08056 A26 1.02590 -0.00178 0.00000 0.07600 0.07559 1.10149 D1 -0.05930 0.00061 0.00000 0.05308 0.05365 -0.00566 D2 2.86351 0.00225 0.00000 0.08507 0.08565 2.94916 D3 -2.93258 -0.00105 0.00000 -0.01296 -0.01277 -2.94535 D4 -0.00976 0.00058 0.00000 0.01902 0.01923 0.00947 D5 0.16721 -0.00339 0.00000 -0.13086 -0.13050 0.03671 D6 2.79476 -0.00152 0.00000 -0.06228 -0.06162 2.73314 D7 3.03310 -0.00107 0.00000 -0.05989 -0.05991 2.97319 D8 -0.62254 0.00080 0.00000 0.00869 0.00896 -0.61357 D9 -2.86800 -0.00056 0.00000 -0.07353 -0.07328 -2.94128 D10 0.80716 -0.00381 0.00000 -0.17113 -0.17101 0.63615 D11 0.05357 0.00087 0.00000 -0.04253 -0.04211 0.01146 D12 -2.55445 -0.00238 0.00000 -0.14014 -0.13984 -2.69430 D13 1.78212 -0.00046 0.00000 -0.02597 -0.02637 1.75575 D14 -1.84122 0.00039 0.00000 0.03348 0.03404 -1.80719 D15 -1.83679 0.00283 0.00000 0.07291 0.07401 -1.76278 D16 1.80699 -0.00004 0.00000 -0.01633 -0.01592 1.79107 D17 2.82615 -0.00127 0.00000 -0.06294 -0.06255 2.76360 D18 0.12804 -0.00022 0.00000 -0.05054 -0.05034 0.07769 D19 -1.22030 -0.00117 0.00000 -0.04797 -0.04771 -1.26801 D20 0.02481 0.00067 0.00000 0.01119 0.01090 0.03571 D21 -2.67331 0.00172 0.00000 0.02358 0.02311 -2.65020 D22 2.26154 0.00078 0.00000 0.02616 0.02574 2.28729 D23 -2.12018 -0.00191 0.00000 -0.07410 -0.07431 -2.19449 D24 1.46489 -0.00086 0.00000 -0.06170 -0.06210 1.40279 D25 0.11655 -0.00180 0.00000 -0.05913 -0.05947 0.05709 D26 1.90633 -0.00142 0.00000 0.07432 0.07257 1.97890 D27 -2.32946 0.00014 0.00000 0.08998 0.08825 -2.24121 D28 -0.38247 -0.00016 0.00000 0.07081 0.07162 -0.31085 D29 -2.17727 -0.00018 0.00000 0.06671 0.06759 -2.10968 D30 0.05583 0.00010 0.00000 0.09497 0.09478 0.15061 D31 2.01084 0.00024 0.00000 0.07813 0.07906 2.08990 Item Value Threshold Converged? Maximum Force 0.014764 0.000450 NO RMS Force 0.002605 0.000300 NO Maximum Displacement 0.190536 0.001800 NO RMS Displacement 0.058068 0.001200 NO Predicted change in Energy=-3.329075D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667200 0.117037 1.158310 2 1 0 1.211285 0.339100 2.090309 3 6 0 -0.728855 0.081162 1.201042 4 1 0 -1.228980 0.270665 2.164511 5 6 0 1.345213 0.117756 -0.054507 6 1 0 2.427551 0.304893 -0.082369 7 6 0 -1.478437 0.034148 0.042395 8 1 0 -2.564757 0.195660 0.081695 9 6 0 -0.807197 1.831712 -0.891537 10 6 0 0.570208 1.897894 -0.856403 11 1 0 -1.318799 1.548161 -1.822784 12 1 0 1.068614 2.502217 -0.084529 13 1 0 -1.411482 2.405120 -0.174610 14 1 0 1.152711 1.739201 -1.775926 15 1 0 0.957484 -0.450601 -0.915696 16 1 0 -1.137101 -0.537364 -0.834455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101800 0.000000 3 C 1.397169 2.149761 0.000000 4 H 2.152102 2.442352 1.101957 0.000000 5 C 1.389470 2.160363 2.424768 3.402042 0.000000 6 H 2.161807 2.490181 3.414688 4.291836 1.098750 7 C 2.419896 3.394342 1.380778 2.149778 2.826549 8 H 3.407467 4.279440 2.153273 2.475490 3.913117 9 C 3.052184 3.897893 2.729368 3.457484 2.875957 10 C 2.690711 3.394692 3.036636 3.874387 2.100609 11 H 3.857361 4.814089 3.412279 4.187910 3.502830 12 H 2.719350 3.070725 3.277971 3.913687 2.400637 13 H 3.366440 4.034502 2.785530 3.171859 3.584107 14 H 3.387754 4.112358 3.892521 4.832814 2.372641 15 H 2.169788 3.118351 2.758096 3.845586 1.102275 16 H 2.766741 3.851929 2.166215 3.107274 2.683166 6 7 8 9 10 6 H 0.000000 7 C 3.917347 0.000000 8 H 4.996197 1.098964 0.000000 9 C 3.667359 2.134016 2.590919 0.000000 10 C 2.566418 2.911757 3.688581 1.379441 0.000000 11 H 4.313919 2.407615 2.647397 1.099709 2.150477 12 H 2.583591 3.548935 4.306881 2.149304 1.099729 13 H 4.376943 2.381823 2.505483 1.099064 2.156204 14 H 2.559413 3.624422 4.433153 2.152195 1.100007 15 H 1.851027 2.662073 3.717341 2.885071 2.380950 16 H 3.739221 1.100910 1.847933 2.392617 2.974200 11 12 13 14 15 11 H 0.000000 12 H 3.103465 0.000000 13 H 1.859959 2.483631 0.000000 14 H 2.479325 1.857441 3.095601 0.000000 15 H 3.162171 3.069580 3.783696 2.360793 0.000000 16 H 2.314999 3.829702 3.028018 3.363384 2.097955 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 1.187369 0.805860 0.278141 2 1 0 1.710837 1.386530 1.054522 3 6 0 1.313017 -0.585524 0.296751 4 1 0 1.933883 -1.045456 1.082433 5 6 0 0.245173 1.427494 -0.532084 6 1 0 0.046347 2.502644 -0.423572 7 6 0 0.514450 -1.385964 -0.495797 8 1 0 0.491483 -2.472901 -0.335289 9 6 0 -1.406883 -0.801293 0.225775 10 6 0 -1.493357 0.574302 0.281633 11 1 0 -1.890755 -1.348018 -0.596612 12 1 0 -1.340230 1.092894 1.239243 13 1 0 -1.219195 -1.385697 1.137469 14 1 0 -2.105833 1.117776 -0.452891 15 1 0 -0.004132 1.014489 -1.523186 16 1 0 0.218984 -1.071517 -1.508627 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3769054 3.8604022 2.4600925 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2221661657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995111 -0.004407 -0.003477 0.098601 Ang= -11.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111959406713 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 1.0052 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 0.002284001 0.001332347 -0.005163757 2 1 0.000537367 -0.001054820 -0.000438854 3 6 0.001857422 0.001259102 0.000741827 4 1 0.000123354 -0.000160492 0.000178929 5 6 -0.003963779 -0.001421325 0.005460085 6 1 -0.000292845 0.000767649 0.000531268 7 6 -0.001264377 -0.001361573 -0.002110806 8 1 0.000011644 0.000437515 0.000219123 9 6 -0.005424241 -0.003337309 0.001104569 10 6 0.004941822 -0.000616548 0.000538984 11 1 -0.000434336 0.000767287 -0.000294246 12 1 0.000348985 0.000872674 -0.000230129 13 1 0.000112867 0.000723381 -0.000122283 14 1 0.000296561 -0.000375185 -0.000406592 15 1 0.000202769 0.000927373 0.000385792 16 1 0.000662786 0.001239923 -0.000393910 ------------------------------------------------------------------- Cartesian Forces: Max 0.005460085 RMS 0.001883909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006952651 RMS 0.001138547 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 13 14 15 16 17 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.20639 -0.00167 0.01085 0.01382 0.01743 Eigenvalues --- 0.01849 0.01977 0.02373 0.02730 0.03130 Eigenvalues --- 0.03316 0.03793 0.03975 0.05296 0.05910 Eigenvalues --- 0.06605 0.07276 0.08405 0.09958 0.10429 Eigenvalues --- 0.10605 0.10744 0.11242 0.12002 0.13845 Eigenvalues --- 0.14081 0.20175 0.29255 0.34445 0.36009 Eigenvalues --- 0.36559 0.36637 0.39028 0.39937 0.40165 Eigenvalues --- 0.40748 0.40950 0.41623 0.48640 0.57521 Eigenvalues --- 0.59667 0.92684 Eigenvectors required to have negative eigenvalues: A26 A25 R13 R10 R16 1 0.41199 0.40789 0.26219 -0.25408 0.25176 D10 D16 D8 D12 R5 1 -0.23343 -0.19939 0.19614 -0.18275 -0.18112 RFO step: Lambda0=1.898239951D-05 Lambda=-2.34165649D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11695050 RMS(Int)= 0.00855251 Iteration 2 RMS(Cart)= 0.00921982 RMS(Int)= 0.00149356 Iteration 3 RMS(Cart)= 0.00007689 RMS(Int)= 0.00149161 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00149161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08210 -0.00032 0.00000 -0.00011 -0.00011 2.08199 R2 2.64027 -0.00075 0.00000 0.00443 0.00503 2.64530 R3 2.62572 -0.00695 0.00000 -0.03755 -0.03692 2.58880 R4 2.08240 0.00007 0.00000 -0.00117 -0.00117 2.08123 R5 2.60929 0.00180 0.00000 0.00077 0.00075 2.61005 R6 2.07634 -0.00017 0.00000 -0.00015 -0.00015 2.07619 R7 2.08300 -0.00032 0.00000 -0.00610 -0.00597 2.07703 R8 2.07674 0.00006 0.00000 0.00079 0.00079 2.07753 R9 2.08042 -0.00049 0.00000 0.00443 0.00391 2.08432 R10 2.60677 0.00512 0.00000 0.00909 0.00846 2.61523 R11 2.07815 0.00025 0.00000 0.00128 0.00128 2.07943 R12 2.07693 0.00024 0.00000 0.00301 0.00301 2.07994 R13 4.52139 -0.00130 0.00000 0.04141 0.04139 4.56278 R14 2.07819 0.00048 0.00000 -0.00076 -0.00076 2.07742 R15 2.07871 0.00055 0.00000 0.00280 0.00280 2.08151 R16 4.49934 -0.00084 0.00000 -0.08121 -0.08136 4.41798 A1 2.06318 0.00058 0.00000 0.01056 0.00990 2.07308 A2 2.09125 -0.00077 0.00000 -0.00733 -0.00789 2.08336 A3 2.11097 0.00027 0.00000 0.00812 0.00737 2.11834 A4 2.06669 -0.00035 0.00000 0.00035 0.00058 2.06727 A5 2.11489 0.00035 0.00000 -0.00475 -0.00578 2.10912 A6 2.08649 0.00007 0.00000 0.00773 0.00820 2.09469 A7 2.09774 -0.00099 0.00000 -0.00726 -0.00831 2.08944 A8 2.10603 0.00069 0.00000 0.01518 0.01469 2.12072 A9 1.99820 0.00042 0.00000 0.02496 0.02324 2.02143 A10 2.09626 -0.00011 0.00000 -0.00306 -0.00204 2.09422 A11 2.11496 -0.00027 0.00000 0.00247 0.00148 2.11644 A12 1.99463 0.00054 0.00000 -0.00175 -0.00181 1.99282 A13 2.09263 0.00037 0.00000 0.00739 0.00855 2.10118 A14 2.10292 -0.00037 0.00000 0.00023 0.00060 2.10351 A15 1.75644 -0.00068 0.00000 -0.05829 -0.06284 1.69359 A16 2.01653 -0.00017 0.00000 -0.02677 -0.02868 1.98785 A17 1.26689 0.00008 0.00000 0.06776 0.06958 1.33647 A18 2.01000 0.00119 0.00000 0.04752 0.04991 2.05991 A19 2.09068 0.00014 0.00000 0.01356 0.01421 2.10489 A20 2.09503 0.00000 0.00000 -0.00080 0.00009 2.09512 A21 1.68551 -0.00050 0.00000 0.06797 0.06261 1.74812 A22 2.01086 -0.00016 0.00000 0.00580 0.00372 2.01458 A23 2.07806 0.00021 0.00000 -0.04028 -0.03894 2.03913 A24 1.31889 0.00037 0.00000 -0.08503 -0.08286 1.23603 A25 1.08056 -0.00025 0.00000 0.07221 0.07352 1.15408 A26 1.10149 -0.00149 0.00000 -0.03993 -0.03838 1.06311 D1 -0.00566 0.00017 0.00000 -0.02033 -0.02008 -0.02574 D2 2.94916 0.00060 0.00000 0.00092 0.00017 2.94933 D3 -2.94535 -0.00022 0.00000 -0.08315 -0.08214 -3.02749 D4 0.00947 0.00022 0.00000 -0.06189 -0.06189 -0.05242 D5 0.03671 -0.00076 0.00000 -0.09459 -0.09485 -0.05814 D6 2.73314 -0.00036 0.00000 -0.00311 -0.00341 2.72972 D7 2.97319 -0.00021 0.00000 -0.02870 -0.03038 2.94280 D8 -0.61357 0.00019 0.00000 0.06278 0.06105 -0.55252 D9 -2.94128 0.00003 0.00000 0.03603 0.03759 -2.90369 D10 0.63615 -0.00052 0.00000 0.04274 0.04431 0.68047 D11 0.01146 0.00043 0.00000 0.05673 0.05732 0.06878 D12 -2.69430 -0.00013 0.00000 0.06343 0.06404 -2.63025 D13 1.75575 0.00025 0.00000 -0.00659 -0.00982 1.74592 D14 -1.80719 0.00027 0.00000 0.07235 0.07075 -1.73644 D15 -1.76278 0.00030 0.00000 -0.01703 -0.01433 -1.77711 D16 1.79107 -0.00009 0.00000 -0.01030 -0.00786 1.78321 D17 2.76360 -0.00047 0.00000 -0.19971 -0.19860 2.56501 D18 0.07769 -0.00038 0.00000 -0.24725 -0.24719 -0.16950 D19 -1.26801 -0.00052 0.00000 -0.18756 -0.18647 -1.45448 D20 0.03571 0.00002 0.00000 -0.14042 -0.14075 -0.10504 D21 -2.65020 0.00011 0.00000 -0.18796 -0.18935 -2.83955 D22 2.28729 -0.00003 0.00000 -0.12826 -0.12862 2.15866 D23 -2.19449 -0.00073 0.00000 -0.15293 -0.15306 -2.34755 D24 1.40279 -0.00064 0.00000 -0.20046 -0.20165 1.20113 D25 0.05709 -0.00079 0.00000 -0.14077 -0.14093 -0.08384 D26 1.97890 -0.00042 0.00000 0.15284 0.15066 2.12956 D27 -2.24121 0.00014 0.00000 0.17851 0.17571 -2.06550 D28 -0.31085 -0.00020 0.00000 0.16712 0.16808 -0.14277 D29 -2.10968 0.00027 0.00000 0.17292 0.17445 -1.93523 D30 0.15061 0.00017 0.00000 0.22143 0.21948 0.37008 D31 2.08990 0.00016 0.00000 0.18834 0.19098 2.28087 Item Value Threshold Converged? Maximum Force 0.006953 0.000450 NO RMS Force 0.001139 0.000300 NO Maximum Displacement 0.410863 0.001800 NO RMS Displacement 0.118312 0.001200 NO Predicted change in Energy=-1.503714D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.645717 0.138300 1.184579 2 1 0 1.162383 0.345123 2.135430 3 6 0 -0.751518 0.053137 1.181458 4 1 0 -1.286456 0.171743 2.136823 5 6 0 1.363192 0.132369 0.017568 6 1 0 2.431811 0.387052 0.033946 7 6 0 -1.456411 0.022086 -0.005896 8 1 0 -2.544310 0.180553 -0.003420 9 6 0 -0.810154 1.857621 -0.824564 10 6 0 0.568286 1.873721 -0.946535 11 1 0 -1.445246 1.692638 -1.707902 12 1 0 1.179605 2.521265 -0.301949 13 1 0 -1.306427 2.416795 -0.016802 14 1 0 1.041890 1.564614 -1.891749 15 1 0 1.016113 -0.419515 -0.867316 16 1 0 -1.083819 -0.540741 -0.878226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101743 0.000000 3 C 1.399831 2.158318 0.000000 4 H 2.154339 2.454969 1.101339 0.000000 5 C 1.369935 2.137973 2.415143 3.393143 0.000000 6 H 2.139151 2.455493 3.400275 4.277144 1.098672 7 C 2.418611 3.398192 1.381177 2.154652 2.821856 8 H 3.404320 4.282678 2.152736 2.482521 3.907855 9 C 3.018655 3.865245 2.698838 3.440764 2.899847 10 C 2.749423 3.491142 3.095927 3.980438 2.143286 11 H 3.892883 4.835982 3.393762 4.137661 3.646781 12 H 2.858903 3.267523 3.467188 4.189190 2.417151 13 H 3.231984 3.875429 2.707514 3.111070 3.513780 14 H 3.413960 4.209495 3.865939 4.857023 2.408330 15 H 2.158384 3.102023 2.746888 3.830960 1.099117 16 H 2.776249 3.861645 2.169197 3.104709 2.691354 6 7 8 9 10 6 H 0.000000 7 C 3.905516 0.000000 8 H 4.980544 1.099383 0.000000 9 C 3.661960 2.111174 2.548358 0.000000 10 C 2.577645 2.900474 3.666679 1.383920 0.000000 11 H 4.446365 2.384888 2.529743 1.100385 2.160274 12 H 2.497140 3.644465 4.408582 2.161641 1.099325 13 H 4.254040 2.399427 2.556034 1.100656 2.161917 14 H 2.650817 3.489605 4.282784 2.157500 1.101489 15 H 1.861995 2.655264 3.712547 2.919320 2.337896 16 H 3.748668 1.102977 1.848942 2.414522 2.926388 11 12 13 14 15 11 H 0.000000 12 H 3.090821 0.000000 13 H 1.844856 2.504512 0.000000 14 H 2.497206 1.860540 3.123497 0.000000 15 H 3.350532 2.999093 3.763273 2.233137 0.000000 16 H 2.409766 3.851112 3.088467 3.158859 2.103456 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 1.205393 0.770922 0.302171 2 1 0 1.764041 1.324270 1.073894 3 6 0 1.308451 -0.624645 0.266116 4 1 0 1.965737 -1.121194 0.997116 5 6 0 0.308504 1.440459 -0.487785 6 1 0 0.115038 2.507018 -0.308618 7 6 0 0.462943 -1.376913 -0.525626 8 1 0 0.398466 -2.464918 -0.381644 9 6 0 -1.385854 -0.777531 0.298841 10 6 0 -1.536505 0.594672 0.200881 11 1 0 -1.917306 -1.446763 -0.394366 12 1 0 -1.501934 1.227016 1.099468 13 1 0 -1.131536 -1.244584 1.262494 14 1 0 -2.058247 1.031711 -0.665180 15 1 0 0.021194 1.061694 -1.478769 16 1 0 0.166948 -1.036032 -1.531979 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3973254 3.8323009 2.4440281 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1489659771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.000284 -0.000001 0.009109 Ang= 1.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.112855359087 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 1.0053 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 -0.004895115 -0.003561385 0.008812127 2 1 -0.001020231 0.000719405 0.000916605 3 6 0.000891627 0.000551024 0.000499864 4 1 -0.000203830 0.001914167 -0.000254384 5 6 0.006674341 0.002555357 -0.008068844 6 1 0.000702965 -0.001487001 -0.001178438 7 6 -0.002181439 -0.003090666 -0.000168515 8 1 -0.000403834 -0.000960643 0.000691337 9 6 0.002331522 0.003053574 -0.001900530 10 6 -0.005567598 -0.000300921 0.000233775 11 1 0.000856310 -0.003007872 -0.000291204 12 1 -0.000322782 -0.001871148 0.001021402 13 1 0.001754619 0.001272197 -0.000067177 14 1 -0.000787922 0.002302209 0.000216007 15 1 0.001093893 -0.001959088 -0.000521900 16 1 0.001077474 0.003870790 0.000059875 ------------------------------------------------------------------- Cartesian Forces: Max 0.008812127 RMS 0.002716271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011401221 RMS 0.001787989 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 10 11 12 15 16 17 18 19 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 --- -0.20646 0.00370 0.00867 0.01650 0.01818 Eigenvalues --- 0.01943 0.02143 0.02416 0.02741 0.03209 Eigenvalues --- 0.03312 0.03819 0.03978 0.05378 0.05918 Eigenvalues --- 0.06698 0.07298 0.08503 0.10065 0.10552 Eigenvalues --- 0.10656 0.10811 0.11267 0.12059 0.13845 Eigenvalues --- 0.14009 0.20270 0.29422 0.34660 0.36056 Eigenvalues --- 0.36564 0.36639 0.39034 0.39947 0.40189 Eigenvalues --- 0.40758 0.40950 0.41629 0.48858 0.58174 Eigenvalues --- 0.59833 0.92698 Eigenvectors required to have negative eigenvalues: A26 A25 R13 R10 R16 1 0.41706 0.40879 0.26976 -0.25349 0.24495 D10 D16 D8 R5 D12 1 -0.22567 -0.19981 0.19965 -0.18023 -0.17431 RFO step: Lambda0=2.759487908D-05 Lambda=-2.07887682D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05152445 RMS(Int)= 0.00136322 Iteration 2 RMS(Cart)= 0.00164379 RMS(Int)= 0.00020522 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00020522 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08199 0.00045 0.00000 0.00018 0.00018 2.08218 R2 2.64530 0.00040 0.00000 -0.00420 -0.00417 2.64113 R3 2.58880 0.01140 0.00000 0.02090 0.02103 2.60983 R4 2.08123 0.00008 0.00000 0.00067 0.00067 2.08189 R5 2.61005 0.00109 0.00000 0.00198 0.00189 2.61193 R6 2.07619 0.00032 0.00000 0.00053 0.00053 2.07672 R7 2.07703 0.00046 0.00000 0.00292 0.00303 2.08006 R8 2.07753 0.00026 0.00000 -0.00105 -0.00105 2.07648 R9 2.08432 -0.00042 0.00000 -0.00306 -0.00318 2.08114 R10 2.61523 -0.00474 0.00000 -0.00178 -0.00182 2.61341 R11 2.07943 0.00019 0.00000 -0.00020 -0.00020 2.07923 R12 2.07994 -0.00019 0.00000 -0.00165 -0.00165 2.07828 R13 4.56278 -0.00048 0.00000 -0.07981 -0.07979 4.48299 R14 2.07742 -0.00068 0.00000 0.00046 0.00046 2.07789 R15 2.08151 -0.00117 0.00000 -0.00234 -0.00234 2.07918 R16 4.41798 0.00228 0.00000 0.05505 0.05502 4.47300 A1 2.07308 -0.00114 0.00000 -0.00573 -0.00590 2.06718 A2 2.08336 0.00152 0.00000 0.00450 0.00432 2.08768 A3 2.11834 -0.00047 0.00000 -0.00262 -0.00274 2.11561 A4 2.06727 -0.00026 0.00000 -0.00024 -0.00018 2.06709 A5 2.10912 0.00117 0.00000 0.00453 0.00432 2.11344 A6 2.09469 -0.00091 0.00000 -0.00550 -0.00540 2.08930 A7 2.08944 0.00222 0.00000 0.00443 0.00393 2.09336 A8 2.12072 -0.00109 0.00000 -0.00111 -0.00115 2.11957 A9 2.02143 -0.00127 0.00000 -0.01874 -0.01928 2.00216 A10 2.09422 -0.00071 0.00000 0.00077 0.00088 2.09510 A11 2.11644 0.00042 0.00000 -0.00060 -0.00096 2.11548 A12 1.99282 0.00050 0.00000 0.00898 0.00896 2.00179 A13 2.10118 -0.00010 0.00000 -0.00583 -0.00575 2.09543 A14 2.10351 -0.00145 0.00000 -0.00992 -0.00993 2.09358 A15 1.69359 0.00020 0.00000 0.00924 0.00871 1.70230 A16 1.98785 0.00163 0.00000 0.02275 0.02269 2.01054 A17 1.33647 -0.00058 0.00000 -0.03320 -0.03312 1.30336 A18 2.05991 0.00052 0.00000 0.00644 0.00683 2.06674 A19 2.10489 -0.00060 0.00000 -0.00908 -0.00909 2.09579 A20 2.09512 0.00005 0.00000 -0.00255 -0.00275 2.09237 A21 1.74812 0.00256 0.00000 -0.00720 -0.00774 1.74038 A22 2.01458 0.00028 0.00000 0.00007 -0.00019 2.01439 A23 2.03913 -0.00147 0.00000 0.00247 0.00255 2.04168 A24 1.23603 -0.00055 0.00000 0.04026 0.04058 1.27661 A25 1.15408 0.00165 0.00000 -0.04118 -0.04104 1.11305 A26 1.06311 0.00357 0.00000 0.03763 0.03796 1.10108 D1 -0.02574 -0.00002 0.00000 0.01857 0.01866 -0.00708 D2 2.94933 -0.00014 0.00000 0.00979 0.00975 2.95908 D3 -3.02749 0.00067 0.00000 0.05005 0.05020 -2.97729 D4 -0.05242 0.00055 0.00000 0.04127 0.04129 -0.01113 D5 -0.05814 0.00093 0.00000 0.03705 0.03709 -0.02105 D6 2.72972 0.00019 0.00000 -0.01769 -0.01771 2.71201 D7 2.94280 0.00002 0.00000 0.00459 0.00437 2.94717 D8 -0.55252 -0.00071 0.00000 -0.05016 -0.05043 -0.60295 D9 -2.90369 -0.00101 0.00000 -0.04876 -0.04858 -2.95227 D10 0.68047 -0.00166 0.00000 -0.07507 -0.07483 0.60564 D11 0.06878 -0.00106 0.00000 -0.05716 -0.05708 0.01169 D12 -2.63025 -0.00171 0.00000 -0.08347 -0.08333 -2.71359 D13 1.74592 -0.00134 0.00000 0.00624 0.00566 1.75159 D14 -1.73644 -0.00138 0.00000 -0.04222 -0.04223 -1.77867 D15 -1.77711 0.00039 0.00000 0.02850 0.02885 -1.74825 D16 1.78321 0.00006 0.00000 0.00539 0.00567 1.78888 D17 2.56501 0.00120 0.00000 0.09682 0.09695 2.66195 D18 -0.16950 0.00187 0.00000 0.12954 0.12952 -0.03997 D19 -1.45448 0.00110 0.00000 0.08702 0.08700 -1.36748 D20 -0.10504 0.00058 0.00000 0.07373 0.07370 -0.03134 D21 -2.83955 0.00125 0.00000 0.10645 0.10627 -2.73327 D22 2.15866 0.00048 0.00000 0.06394 0.06375 2.22241 D23 -2.34755 0.00064 0.00000 0.06359 0.06356 -2.28399 D24 1.20113 0.00130 0.00000 0.09631 0.09613 1.29727 D25 -0.08384 0.00054 0.00000 0.05380 0.05361 -0.03024 D26 2.12956 -0.00054 0.00000 -0.05349 -0.05375 2.07581 D27 -2.06550 -0.00068 0.00000 -0.06157 -0.06170 -2.12719 D28 -0.14277 0.00086 0.00000 -0.05205 -0.05219 -0.19496 D29 -1.93523 -0.00047 0.00000 -0.06868 -0.06855 -2.00378 D30 0.37008 -0.00013 0.00000 -0.08502 -0.08521 0.28487 D31 2.28087 0.00024 0.00000 -0.06876 -0.06872 2.21215 Item Value Threshold Converged? Maximum Force 0.011401 0.000450 NO RMS Force 0.001788 0.000300 NO Maximum Displacement 0.191648 0.001800 NO RMS Displacement 0.051446 0.001200 NO Predicted change in Energy=-1.174774D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655146 0.126358 1.174599 2 1 0 1.181626 0.337458 2.119220 3 6 0 -0.741399 0.073209 1.188432 4 1 0 -1.263183 0.237664 2.144684 5 6 0 1.359872 0.121299 -0.013117 6 1 0 2.435463 0.346688 -0.013664 7 6 0 -1.465595 0.026878 0.012081 8 1 0 -2.555574 0.164702 0.031348 9 6 0 -0.819756 1.848013 -0.849249 10 6 0 0.561762 1.875490 -0.906058 11 1 0 -1.404377 1.629769 -1.755454 12 1 0 1.130070 2.498639 -0.200533 13 1 0 -1.349271 2.427049 -0.078634 14 1 0 1.076366 1.641693 -1.850026 15 1 0 1.008691 -0.448863 -0.886713 16 1 0 -1.085186 -0.509285 -0.871473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101841 0.000000 3 C 1.397625 2.152724 0.000000 4 H 2.152543 2.446978 1.101691 0.000000 5 C 1.381062 2.150664 2.421027 3.398538 0.000000 6 H 2.151754 2.474144 3.407680 4.283730 1.098953 7 C 2.420514 3.397687 1.382174 2.152533 2.827156 8 H 3.408404 4.284358 2.153705 2.478263 3.915939 9 C 3.038980 3.885758 2.703370 3.428336 2.903694 10 C 2.719802 3.449939 3.055050 3.914068 2.124032 11 H 3.884211 4.834313 3.395421 4.143546 3.598930 12 H 2.782851 3.170902 3.363678 4.042241 2.395763 13 H 3.298707 3.949987 2.741446 3.121532 3.558122 14 H 3.409110 4.179357 3.872549 4.837613 2.401293 15 H 2.169074 3.111887 2.764344 3.849948 1.100719 16 H 2.760291 3.847032 2.168109 3.112366 2.666968 6 7 8 9 10 6 H 0.000000 7 C 3.914230 0.000000 8 H 4.994557 1.098827 0.000000 9 C 3.680847 2.115545 2.573335 0.000000 10 C 2.577666 2.893186 3.677406 1.382959 0.000000 11 H 4.407324 2.386879 2.581538 1.100281 2.155819 12 H 2.523860 3.590583 4.368639 2.155451 1.099569 13 H 4.319299 2.404700 2.566219 1.099781 2.154274 14 H 2.626102 3.540712 4.348800 2.153927 1.100252 15 H 1.852240 2.675117 3.731392 2.936029 2.367011 16 H 3.723372 1.101294 1.852399 2.372298 2.898411 11 12 13 14 15 11 H 0.000000 12 H 3.097763 0.000000 13 H 1.857530 2.483368 0.000000 14 H 2.482574 1.859588 3.104567 0.000000 15 H 3.301261 3.028753 3.805766 2.302820 0.000000 16 H 2.336420 3.795408 3.052932 3.202589 2.094804 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 1.255426 0.694419 0.293172 2 1 0 1.843166 1.211757 1.068398 3 6 0 1.254604 -0.703147 0.280389 4 1 0 1.847117 -1.235073 1.041773 5 6 0 0.390022 1.417990 -0.503606 6 1 0 0.276622 2.500021 -0.348536 7 6 0 0.377622 -1.409083 -0.521461 8 1 0 0.265115 -2.494341 -0.391161 9 6 0 -1.448723 -0.692097 0.269693 10 6 0 -1.463751 0.690346 0.235023 11 1 0 -2.004824 -1.268393 -0.484795 12 1 0 -1.325900 1.266399 1.161421 13 1 0 -1.269258 -1.215630 1.220074 14 1 0 -2.001553 1.212707 -0.570249 15 1 0 0.098188 1.063350 -1.503929 16 1 0 0.080122 -1.031360 -1.512253 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3783140 3.8569055 2.4544718 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2004561097 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999445 -0.002269 -0.000320 0.033228 Ang= -3.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111702570678 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 1.0052 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 -0.000273611 -0.000487673 0.000340558 2 1 -0.000098775 0.000114296 0.000049248 3 6 0.000072768 -0.000109777 -0.000163536 4 1 -0.000034817 0.000190080 -0.000028824 5 6 0.000589680 0.000374388 -0.000722468 6 1 0.000065243 -0.000175354 -0.000042166 7 6 0.000056328 -0.000297402 0.000013644 8 1 -0.000046278 0.000011424 0.000100812 9 6 0.000052086 0.000214502 -0.000146157 10 6 -0.000379404 -0.000082829 0.000182770 11 1 0.000071793 -0.000467245 0.000085725 12 1 0.000012086 -0.000162899 0.000037505 13 1 0.000022090 0.000284953 -0.000188330 14 1 0.000100531 0.000307382 0.000128345 15 1 -0.000138726 -0.000078791 0.000195787 16 1 -0.000070995 0.000364945 0.000157086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000722468 RMS 0.000235636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000522157 RMS 0.000139887 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 9 10 11 12 13 15 16 17 19 20 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.20754 0.00382 0.00926 0.01579 0.01776 Eigenvalues --- 0.02016 0.02179 0.02413 0.02787 0.03181 Eigenvalues --- 0.03273 0.03828 0.04007 0.05380 0.05890 Eigenvalues --- 0.06687 0.07332 0.08420 0.10044 0.10523 Eigenvalues --- 0.10661 0.10814 0.11311 0.12057 0.14038 Eigenvalues --- 0.14063 0.20270 0.29325 0.34646 0.36067 Eigenvalues --- 0.36565 0.36641 0.39023 0.39949 0.40198 Eigenvalues --- 0.40757 0.40951 0.41638 0.48839 0.58308 Eigenvalues --- 0.60066 0.92768 Eigenvectors required to have negative eigenvalues: A26 A25 R13 R16 R10 1 0.41298 0.40120 0.27779 0.25581 -0.25325 D10 D16 D8 R5 D17 1 -0.22376 -0.20005 0.19801 -0.17736 0.17640 RFO step: Lambda0=1.643974563D-07 Lambda=-9.00814053D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02355297 RMS(Int)= 0.00029299 Iteration 2 RMS(Cart)= 0.00035235 RMS(Int)= 0.00006397 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00006397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08218 0.00002 0.00000 -0.00003 -0.00003 2.08214 R2 2.64113 0.00000 0.00000 -0.00008 -0.00005 2.64108 R3 2.60983 0.00052 0.00000 0.00107 0.00109 2.61092 R4 2.08189 0.00002 0.00000 0.00019 0.00019 2.08209 R5 2.61193 -0.00014 0.00000 -0.00111 -0.00110 2.61083 R6 2.07672 0.00003 0.00000 -0.00001 -0.00001 2.07671 R7 2.08006 -0.00025 0.00000 -0.00004 -0.00004 2.08001 R8 2.07648 0.00005 0.00000 0.00001 0.00001 2.07649 R9 2.08114 -0.00023 0.00000 -0.00087 -0.00089 2.08026 R10 2.61341 -0.00013 0.00000 -0.00047 -0.00050 2.61292 R11 2.07923 -0.00002 0.00000 -0.00010 -0.00010 2.07914 R12 2.07828 0.00001 0.00000 -0.00032 -0.00032 2.07797 R13 4.48299 -0.00005 0.00000 -0.00449 -0.00449 4.47851 R14 2.07789 -0.00006 0.00000 0.00022 0.00022 2.07811 R15 2.07918 -0.00013 0.00000 -0.00011 -0.00011 2.07907 R16 4.47300 0.00017 0.00000 0.00391 0.00390 4.47690 A1 2.06718 -0.00014 0.00000 -0.00058 -0.00057 2.06661 A2 2.08768 0.00007 0.00000 0.00050 0.00052 2.08819 A3 2.11561 0.00006 0.00000 -0.00051 -0.00055 2.11506 A4 2.06709 -0.00005 0.00000 -0.00083 -0.00082 2.06627 A5 2.11344 0.00017 0.00000 0.00102 0.00098 2.11442 A6 2.08930 -0.00012 0.00000 -0.00046 -0.00044 2.08886 A7 2.09336 0.00020 0.00000 0.00064 0.00066 2.09403 A8 2.11957 -0.00025 0.00000 -0.00294 -0.00296 2.11661 A9 2.00216 0.00000 0.00000 0.00021 0.00020 2.00235 A10 2.09510 -0.00005 0.00000 -0.00015 -0.00011 2.09499 A11 2.11548 -0.00013 0.00000 0.00004 0.00000 2.11549 A12 2.00179 0.00018 0.00000 0.00083 0.00083 2.00261 A13 2.09543 0.00005 0.00000 -0.00079 -0.00072 2.09471 A14 2.09358 -0.00011 0.00000 0.00176 0.00178 2.09536 A15 1.70230 0.00009 0.00000 0.01642 0.01620 1.71850 A16 2.01054 0.00007 0.00000 0.00128 0.00120 2.01175 A17 1.30336 -0.00018 0.00000 -0.01623 -0.01615 1.28721 A18 2.06674 0.00007 0.00000 -0.00880 -0.00874 2.05800 A19 2.09579 0.00004 0.00000 -0.00144 -0.00140 2.09439 A20 2.09237 0.00006 0.00000 0.00154 0.00159 2.09397 A21 1.74038 0.00009 0.00000 -0.01611 -0.01631 1.72407 A22 2.01439 -0.00012 0.00000 -0.00252 -0.00260 2.01178 A23 2.04168 0.00001 0.00000 0.01412 0.01419 2.05587 A24 1.27661 -0.00008 0.00000 0.01033 0.01043 1.28704 A25 1.11305 0.00017 0.00000 -0.00655 -0.00651 1.10654 A26 1.10108 0.00029 0.00000 0.00587 0.00593 1.10700 D1 -0.00708 0.00002 0.00000 0.00760 0.00760 0.00051 D2 2.95908 -0.00003 0.00000 0.00577 0.00573 2.96481 D3 -2.97729 0.00014 0.00000 0.01151 0.01155 -2.96573 D4 -0.01113 0.00009 0.00000 0.00969 0.00969 -0.00144 D5 -0.02105 0.00017 0.00000 0.00829 0.00826 -0.01279 D6 2.71201 0.00003 0.00000 0.00237 0.00235 2.71436 D7 2.94717 0.00003 0.00000 0.00422 0.00415 2.95132 D8 -0.60295 -0.00011 0.00000 -0.00170 -0.00176 -0.60471 D9 -2.95227 -0.00002 0.00000 0.00060 0.00066 -2.95160 D10 0.60564 -0.00005 0.00000 -0.00161 -0.00155 0.60409 D11 0.01169 -0.00007 0.00000 -0.00128 -0.00126 0.01043 D12 -2.71359 -0.00010 0.00000 -0.00350 -0.00348 -2.71707 D13 1.75159 -0.00007 0.00000 -0.00114 -0.00126 1.75033 D14 -1.77867 -0.00015 0.00000 -0.00663 -0.00673 -1.78540 D15 -1.74825 -0.00003 0.00000 -0.00130 -0.00119 -1.74945 D16 1.78888 -0.00002 0.00000 -0.00320 -0.00310 1.78578 D17 2.66195 0.00017 0.00000 0.03404 0.03409 2.69605 D18 -0.03997 0.00023 0.00000 0.04091 0.04091 0.00093 D19 -1.36748 0.00028 0.00000 0.03779 0.03784 -1.32964 D20 -0.03134 0.00011 0.00000 0.02801 0.02801 -0.00333 D21 -2.73327 0.00018 0.00000 0.03488 0.03483 -2.69845 D22 2.22241 0.00023 0.00000 0.03175 0.03176 2.25417 D23 -2.28399 0.00001 0.00000 0.02453 0.02452 -2.25947 D24 1.29727 0.00008 0.00000 0.03140 0.03134 1.32860 D25 -0.03024 0.00013 0.00000 0.02828 0.02827 -0.00197 D26 2.07581 -0.00013 0.00000 -0.03170 -0.03179 2.04402 D27 -2.12719 -0.00010 0.00000 -0.03643 -0.03657 -2.16377 D28 -0.19496 -0.00011 0.00000 -0.04190 -0.04184 -0.23680 D29 -2.00378 -0.00018 0.00000 -0.03459 -0.03448 -2.03826 D30 0.28487 -0.00005 0.00000 -0.04028 -0.04035 0.24452 D31 2.21215 -0.00022 0.00000 -0.04057 -0.04046 2.17169 Item Value Threshold Converged? Maximum Force 0.000522 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.070293 0.001800 NO RMS Displacement 0.023549 0.001200 NO Predicted change in Energy=-4.589926D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660081 0.121362 1.169065 2 1 0 1.193767 0.327982 2.110607 3 6 0 -0.736602 0.076571 1.192475 4 1 0 -1.250277 0.250122 2.151624 5 6 0 1.356029 0.118424 -0.024488 6 1 0 2.433723 0.333372 -0.032283 7 6 0 -1.469783 0.029494 0.022421 8 1 0 -2.558666 0.174529 0.049486 9 6 0 -0.818805 1.842026 -0.863683 10 6 0 0.563058 1.882484 -0.889451 11 1 0 -1.379462 1.597983 -1.778349 12 1 0 1.108620 2.502510 -0.163336 13 1 0 -1.373037 2.427019 -0.115513 14 1 0 1.101810 1.671403 -1.825197 15 1 0 0.993062 -0.447227 -0.896167 16 1 0 -1.098863 -0.511291 -0.861767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101823 0.000000 3 C 1.397597 2.152324 0.000000 4 H 2.152085 2.445628 1.101794 0.000000 5 C 1.381637 2.151482 2.421127 3.397887 0.000000 6 H 2.152670 2.475783 3.408363 4.283484 1.098948 7 C 2.420651 3.397663 1.381592 2.151829 2.827600 8 H 3.408315 4.283984 2.153122 2.477212 3.915796 9 C 3.046285 3.897329 2.711342 3.436918 2.899130 10 C 2.710803 3.437240 3.047106 3.898837 2.118696 11 H 3.876519 4.833052 3.399082 4.156694 3.570440 12 H 2.765203 3.147481 3.335902 3.999586 2.400908 13 H 3.331630 3.993751 2.764143 3.145451 3.575710 14 H 3.400493 4.159782 3.876802 4.833990 2.391428 15 H 2.167799 3.111579 2.761978 3.848103 1.100696 16 H 2.760147 3.846497 2.167192 3.111784 2.669096 6 7 8 9 10 6 H 0.000000 7 C 3.915698 0.000000 8 H 4.995584 1.098833 0.000000 9 C 3.680516 2.119958 2.577119 0.000000 10 C 2.575630 2.897848 3.680200 1.382695 0.000000 11 H 4.380453 2.389788 2.599562 1.100231 2.155102 12 H 2.545237 3.577495 4.348997 2.154459 1.099688 13 H 4.345308 2.403437 2.550814 1.099613 2.154986 14 H 2.603624 3.566882 4.376546 2.154619 1.100195 15 H 1.852332 2.671454 3.727681 2.919691 2.369072 16 H 3.725675 1.100826 1.852499 2.369923 2.914259 11 12 13 14 15 11 H 0.000000 12 H 3.101127 0.000000 13 H 1.858055 2.483266 0.000000 14 H 2.482801 1.858108 3.101426 0.000000 15 H 3.254228 3.041603 3.803831 2.315927 0.000000 16 H 2.316872 3.800497 3.043966 3.245815 2.093188 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 1.253996 0.699349 0.287586 2 1 0 1.841552 1.223547 1.058306 3 6 0 1.255643 -0.698246 0.286347 4 1 0 1.844131 -1.222079 1.056562 5 6 0 0.382912 1.414423 -0.511665 6 1 0 0.270267 2.498172 -0.368541 7 6 0 0.384786 -1.413176 -0.513202 8 1 0 0.273890 -2.497408 -0.373284 9 6 0 -1.455497 -0.692541 0.253785 10 6 0 -1.456536 0.690150 0.250393 11 1 0 -1.999058 -1.245281 -0.526937 12 1 0 -1.303162 1.242413 1.188900 13 1 0 -1.298264 -1.240843 1.193887 14 1 0 -2.001869 1.237511 -0.532829 15 1 0 0.090354 1.048702 -1.507753 16 1 0 0.090327 -1.044485 -1.507776 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3774276 3.8584897 2.4547906 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2059363138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000340 0.000276 -0.000580 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111655708801 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 1.0052 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 -0.000092996 -0.000171517 0.000221280 2 1 -0.000024286 0.000058709 0.000012165 3 6 0.000177419 0.000097493 0.000164974 4 1 -0.000031342 0.000003901 0.000006486 5 6 0.000254391 -0.000017857 -0.000098788 6 1 0.000000897 -0.000013428 -0.000014742 7 6 -0.000187162 -0.000147807 -0.000130861 8 1 -0.000020503 0.000021296 0.000020323 9 6 -0.000180941 -0.000188841 -0.000026849 10 6 0.000097305 0.000276016 -0.000051516 11 1 0.000027142 0.000044175 -0.000027168 12 1 0.000002036 -0.000010233 0.000005064 13 1 0.000039915 0.000005608 0.000008021 14 1 0.000033624 -0.000048851 -0.000007454 15 1 -0.000052574 0.000020461 -0.000045554 16 1 -0.000042927 0.000070876 -0.000035379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276016 RMS 0.000101094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000276910 RMS 0.000069441 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 12 13 15 16 17 19 20 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.20730 0.00370 0.00929 0.01520 0.01823 Eigenvalues --- 0.02022 0.02083 0.02425 0.02754 0.03138 Eigenvalues --- 0.03301 0.03713 0.03970 0.04994 0.05827 Eigenvalues --- 0.06609 0.07267 0.08367 0.10045 0.10492 Eigenvalues --- 0.10573 0.10815 0.11315 0.11891 0.13954 Eigenvalues --- 0.14126 0.20233 0.27057 0.34314 0.36075 Eigenvalues --- 0.36567 0.36640 0.38802 0.39947 0.40199 Eigenvalues --- 0.40687 0.40948 0.41637 0.47797 0.58464 Eigenvalues --- 0.60219 0.92384 Eigenvectors required to have negative eigenvalues: A26 A25 R13 R16 R10 1 0.41631 0.40254 0.28043 0.25100 -0.25081 D10 D16 D8 R5 D12 1 -0.22737 -0.19513 0.19512 -0.17704 -0.17531 RFO step: Lambda0=4.479380296D-08 Lambda=-2.24774010D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00204233 RMS(Int)= 0.00000223 Iteration 2 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08214 0.00001 0.00000 -0.00002 -0.00002 2.08212 R2 2.64108 0.00006 0.00000 -0.00027 -0.00027 2.64080 R3 2.61092 0.00028 0.00000 0.00096 0.00096 2.61187 R4 2.08209 0.00002 0.00000 0.00011 0.00011 2.08220 R5 2.61083 0.00027 0.00000 0.00078 0.00078 2.61161 R6 2.07671 0.00000 0.00000 -0.00011 -0.00011 2.07660 R7 2.08001 0.00005 0.00000 -0.00015 -0.00015 2.07986 R8 2.07649 0.00002 0.00000 0.00008 0.00008 2.07657 R9 2.08026 0.00003 0.00000 -0.00021 -0.00021 2.08005 R10 2.61292 0.00016 0.00000 0.00068 0.00068 2.61359 R11 2.07914 0.00000 0.00000 -0.00002 -0.00002 2.07912 R12 2.07797 -0.00001 0.00000 0.00001 0.00001 2.07797 R13 4.47851 0.00000 0.00000 -0.00148 -0.00148 4.47702 R14 2.07811 0.00000 0.00000 -0.00007 -0.00007 2.07804 R15 2.07907 0.00003 0.00000 0.00004 0.00004 2.07910 R16 4.47690 0.00008 0.00000 -0.00255 -0.00255 4.47435 A1 2.06661 -0.00004 0.00000 -0.00010 -0.00010 2.06650 A2 2.08819 0.00000 0.00000 0.00026 0.00026 2.08845 A3 2.11506 0.00003 0.00000 -0.00039 -0.00039 2.11466 A4 2.06627 -0.00002 0.00000 0.00027 0.00027 2.06653 A5 2.11442 0.00010 0.00000 0.00079 0.00079 2.11521 A6 2.08886 -0.00007 0.00000 -0.00087 -0.00087 2.08799 A7 2.09403 0.00004 0.00000 0.00023 0.00023 2.09426 A8 2.11661 -0.00005 0.00000 -0.00058 -0.00058 2.11604 A9 2.00235 0.00002 0.00000 0.00061 0.00061 2.00296 A10 2.09499 -0.00001 0.00000 -0.00067 -0.00067 2.09432 A11 2.11549 -0.00003 0.00000 0.00069 0.00069 2.11618 A12 2.00261 0.00004 0.00000 0.00030 0.00030 2.00291 A13 2.09471 0.00003 0.00000 -0.00045 -0.00045 2.09426 A14 2.09536 -0.00009 0.00000 -0.00040 -0.00040 2.09496 A15 1.71850 0.00013 0.00000 0.00250 0.00250 1.72101 A16 2.01175 0.00004 0.00000 0.00034 0.00034 2.01209 A17 1.28721 -0.00003 0.00000 -0.00054 -0.00054 1.28667 A18 2.05800 -0.00004 0.00000 -0.00108 -0.00108 2.05692 A19 2.09439 -0.00001 0.00000 -0.00027 -0.00027 2.09413 A20 2.09397 0.00004 0.00000 0.00006 0.00006 2.09402 A21 1.72407 -0.00003 0.00000 -0.00225 -0.00225 1.72183 A22 2.01178 -0.00001 0.00000 0.00025 0.00025 2.01204 A23 2.05587 0.00000 0.00000 0.00212 0.00212 2.05800 A24 1.28704 0.00000 0.00000 0.00034 0.00034 1.28738 A25 1.10654 0.00021 0.00000 0.00141 0.00141 1.10796 A26 1.10700 0.00015 0.00000 0.00053 0.00053 1.10754 D1 0.00051 -0.00001 0.00000 -0.00117 -0.00117 -0.00065 D2 2.96481 0.00002 0.00000 -0.00004 -0.00004 2.96477 D3 -2.96573 0.00003 0.00000 0.00034 0.00034 -2.96539 D4 -0.00144 0.00006 0.00000 0.00147 0.00147 0.00003 D5 -0.01279 0.00005 0.00000 0.00205 0.00205 -0.01074 D6 2.71436 0.00007 0.00000 0.00292 0.00292 2.71729 D7 2.95132 0.00000 0.00000 0.00048 0.00048 2.95180 D8 -0.60471 0.00002 0.00000 0.00136 0.00136 -0.60335 D9 -2.95160 -0.00001 0.00000 0.00083 0.00083 -2.95077 D10 0.60409 -0.00003 0.00000 -0.00014 -0.00014 0.60394 D11 0.01043 0.00002 0.00000 0.00209 0.00209 0.01252 D12 -2.71707 0.00000 0.00000 0.00112 0.00112 -2.71595 D13 1.75033 -0.00001 0.00000 -0.00087 -0.00087 1.74946 D14 -1.78540 0.00002 0.00000 -0.00010 -0.00010 -1.78550 D15 -1.74945 0.00000 0.00000 -0.00011 -0.00011 -1.74955 D16 1.78578 -0.00001 0.00000 -0.00081 -0.00081 1.78497 D17 2.69605 -0.00002 0.00000 0.00047 0.00047 2.69652 D18 0.00093 -0.00006 0.00000 0.00031 0.00031 0.00124 D19 -1.32964 -0.00005 0.00000 0.00117 0.00117 -1.32847 D20 -0.00333 0.00003 0.00000 0.00171 0.00171 -0.00162 D21 -2.69845 -0.00001 0.00000 0.00154 0.00154 -2.69690 D22 2.25417 0.00000 0.00000 0.00240 0.00240 2.25657 D23 -2.25947 0.00002 0.00000 0.00124 0.00124 -2.25822 D24 1.32860 -0.00002 0.00000 0.00108 0.00108 1.32968 D25 -0.00197 0.00000 0.00000 0.00194 0.00194 -0.00003 D26 2.04402 -0.00006 0.00000 -0.00321 -0.00321 2.04081 D27 -2.16377 -0.00006 0.00000 -0.00431 -0.00431 -2.16808 D28 -0.23680 -0.00003 0.00000 -0.00405 -0.00405 -0.24085 D29 -2.03826 0.00005 0.00000 -0.00281 -0.00281 -2.04107 D30 0.24452 0.00001 0.00000 -0.00363 -0.00363 0.24089 D31 2.17169 0.00000 0.00000 -0.00343 -0.00343 2.16826 Item Value Threshold Converged? Maximum Force 0.000277 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.005538 0.001800 NO RMS Displacement 0.002042 0.001200 NO Predicted change in Energy=-1.101641D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660767 0.120434 1.169369 2 1 0 1.194585 0.327084 2.110816 3 6 0 -0.735803 0.076683 1.192924 4 1 0 -1.249512 0.249897 2.152181 5 6 0 1.356334 0.118223 -0.024992 6 1 0 2.434223 0.331870 -0.033327 7 6 0 -1.470272 0.029643 0.023187 8 1 0 -2.558932 0.176378 0.051786 9 6 0 -0.818832 1.840820 -0.865086 10 6 0 0.563366 1.883350 -0.888663 11 1 0 -1.377234 1.595792 -1.780857 12 1 0 1.106584 2.503990 -0.161374 13 1 0 -1.374790 2.426134 -0.118443 14 1 0 1.103977 1.673257 -1.823582 15 1 0 0.991337 -0.445358 -0.897062 16 1 0 -1.101143 -0.511436 -0.861433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101812 0.000000 3 C 1.397453 2.152121 0.000000 4 H 2.152172 2.445665 1.101851 0.000000 5 C 1.382143 2.152084 2.421174 3.398214 0.000000 6 H 2.153214 2.476707 3.408501 4.284049 1.098890 7 C 2.421426 3.398254 1.382007 2.151712 2.828404 8 H 3.408603 4.283831 2.153122 2.476216 3.916450 9 C 3.047613 3.898877 2.711914 3.438084 2.899041 10 C 2.711615 3.437627 3.047112 3.898902 2.119056 11 H 3.877365 4.834149 3.400367 4.158910 3.569126 12 H 2.766039 3.147938 3.334716 3.998083 2.402677 13 H 3.334397 3.997162 2.765486 3.147609 3.576901 14 H 3.400802 4.159313 3.877260 4.834414 2.390970 15 H 2.167841 3.112123 2.761083 3.847423 1.100614 16 H 2.761837 3.848084 2.167888 3.111835 2.671197 6 7 8 9 10 6 H 0.000000 7 C 3.916583 0.000000 8 H 4.996300 1.098876 0.000000 9 C 3.681184 2.119850 2.576620 0.000000 10 C 2.576586 2.898860 3.680617 1.383053 0.000000 11 H 4.379334 2.390827 2.601870 1.100222 2.155140 12 H 2.548946 3.577240 4.347324 2.154584 1.099649 13 H 4.347616 2.402571 2.548053 1.099617 2.155065 14 H 2.602669 3.569143 4.378876 2.154991 1.100215 15 H 1.852577 2.670581 3.727100 2.916220 2.367723 16 H 3.727698 1.100716 1.852622 2.369139 2.916562 11 12 13 14 15 11 H 0.000000 12 H 3.101113 0.000000 13 H 1.858250 2.482967 0.000000 14 H 2.482788 1.858241 3.101388 0.000000 15 H 3.249233 3.041902 3.801351 2.315093 0.000000 16 H 2.315594 3.802227 3.042406 3.249795 2.093826 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255436 0.698713 0.286816 2 1 0 1.843547 1.222591 1.057314 3 6 0 1.255226 -0.698740 0.286608 4 1 0 1.843694 -1.223074 1.056578 5 6 0 0.383744 1.414153 -0.512318 6 1 0 0.272584 2.498186 -0.370626 7 6 0 0.383717 -1.414251 -0.512428 8 1 0 0.271891 -2.498114 -0.370079 9 6 0 -1.456462 -0.691383 0.252404 10 6 0 -1.455944 0.691670 0.251857 11 1 0 -2.000796 -1.241469 -0.529641 12 1 0 -1.301471 1.241553 1.191535 13 1 0 -1.300956 -1.241413 1.191788 14 1 0 -2.000905 1.241319 -0.530049 15 1 0 0.088916 1.046635 -1.506983 16 1 0 0.089200 -1.047191 -1.507468 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764606 3.8572194 2.4537417 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1945252750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000079 -0.000082 0.000425 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111655040473 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 1.0052 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 0.000085970 0.000000163 -0.000303587 2 1 0.000011709 -0.000011106 -0.000013713 3 6 -0.000115100 -0.000042864 -0.000113664 4 1 0.000016841 0.000029843 -0.000005987 5 6 -0.000117425 0.000115016 0.000322507 6 1 -0.000017316 0.000005196 -0.000008938 7 6 0.000105740 0.000094506 0.000154242 8 1 0.000000107 -0.000029769 0.000001780 9 6 0.000137149 -0.000153428 0.000022154 10 6 -0.000180614 0.000121454 0.000001722 11 1 0.000008578 0.000026286 0.000003062 12 1 0.000024423 -0.000045429 0.000012060 13 1 0.000029279 0.000008444 -0.000008594 14 1 0.000011212 -0.000017800 0.000008612 15 1 0.000003688 -0.000097206 -0.000058031 16 1 -0.000004242 -0.000003306 -0.000013624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322507 RMS 0.000092849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000301137 RMS 0.000053733 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 9 10 11 12 13 15 16 17 19 20 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.20759 -0.00192 0.01066 0.01567 0.01793 Eigenvalues --- 0.01893 0.02170 0.02420 0.02784 0.02915 Eigenvalues --- 0.03347 0.03697 0.04021 0.04890 0.05799 Eigenvalues --- 0.06609 0.07154 0.08450 0.10069 0.10473 Eigenvalues --- 0.10598 0.10809 0.11373 0.11818 0.13898 Eigenvalues --- 0.14244 0.20416 0.26335 0.34586 0.36084 Eigenvalues --- 0.36566 0.36641 0.38750 0.39960 0.40217 Eigenvalues --- 0.40691 0.40949 0.41639 0.47845 0.58747 Eigenvalues --- 0.60726 0.92452 Eigenvectors required to have negative eigenvalues: A26 A25 R13 R16 R10 1 0.41380 0.40139 0.28442 0.25003 -0.24955 D10 D8 D16 R5 D12 1 -0.23047 0.19664 -0.19187 -0.17782 -0.17699 RFO step: Lambda0=6.215754300D-11 Lambda=-1.92508972D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12282873 RMS(Int)= 0.01181668 Iteration 2 RMS(Cart)= 0.01395584 RMS(Int)= 0.00199886 Iteration 3 RMS(Cart)= 0.00018463 RMS(Int)= 0.00199295 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00199295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08212 -0.00001 0.00000 0.00215 0.00215 2.08427 R2 2.64080 -0.00002 0.00000 0.00573 0.00646 2.64726 R3 2.61187 -0.00030 0.00000 -0.04178 -0.04200 2.56988 R4 2.08220 -0.00001 0.00000 0.00091 0.00091 2.08311 R5 2.61161 -0.00020 0.00000 -0.02584 -0.02485 2.58676 R6 2.07660 -0.00002 0.00000 -0.00118 -0.00118 2.07542 R7 2.07986 0.00008 0.00000 0.01657 0.01561 2.09547 R8 2.07657 0.00000 0.00000 0.00215 0.00215 2.07873 R9 2.08005 0.00003 0.00000 0.00708 0.00758 2.08763 R10 2.61359 -0.00015 0.00000 -0.02677 -0.02763 2.58596 R11 2.07912 -0.00001 0.00000 0.00047 0.00047 2.07959 R12 2.07797 -0.00002 0.00000 0.00129 0.00129 2.07927 R13 4.47702 -0.00005 0.00000 -0.05346 -0.05385 4.42317 R14 2.07804 -0.00001 0.00000 -0.00032 -0.00032 2.07771 R15 2.07910 0.00000 0.00000 0.00060 0.00060 2.07970 R16 4.47435 -0.00001 0.00000 -0.03131 -0.03110 4.44324 A1 2.06650 -0.00001 0.00000 -0.01179 -0.01082 2.05568 A2 2.08845 -0.00005 0.00000 -0.00405 -0.00275 2.08571 A3 2.11466 0.00006 0.00000 0.01474 0.01226 2.12693 A4 2.06653 0.00000 0.00000 -0.01360 -0.01325 2.05328 A5 2.11521 -0.00003 0.00000 0.00803 0.00693 2.12214 A6 2.08799 0.00003 0.00000 0.00420 0.00467 2.09267 A7 2.09426 0.00001 0.00000 0.01379 0.01574 2.11000 A8 2.11604 0.00001 0.00000 -0.00498 -0.00846 2.10758 A9 2.00296 -0.00002 0.00000 0.00358 0.00442 2.00738 A10 2.09432 0.00000 0.00000 0.00125 0.00159 2.09591 A11 2.11618 0.00002 0.00000 0.02620 0.02712 2.14329 A12 2.00291 -0.00002 0.00000 -0.02594 -0.02686 1.97605 A13 2.09426 0.00000 0.00000 -0.00978 -0.00860 2.08566 A14 2.09496 -0.00003 0.00000 -0.00145 -0.00092 2.09404 A15 1.72101 0.00003 0.00000 0.13510 0.12843 1.84944 A16 2.01209 0.00001 0.00000 -0.00815 -0.01023 2.00185 A17 1.28667 0.00001 0.00000 -0.04596 -0.04146 1.24521 A18 2.05692 -0.00001 0.00000 -0.06524 -0.06463 1.99229 A19 2.09413 0.00003 0.00000 0.00123 0.00136 2.09548 A20 2.09402 0.00000 0.00000 0.01555 0.01714 2.11116 A21 1.72183 -0.00002 0.00000 -0.10327 -0.10852 1.61331 A22 2.01204 -0.00002 0.00000 -0.00541 -0.00685 2.00519 A23 2.05800 -0.00002 0.00000 0.05862 0.06055 2.11855 A24 1.28738 0.00000 0.00000 0.03517 0.03842 1.32580 A25 1.10796 -0.00012 0.00000 -0.01540 -0.01287 1.09508 A26 1.10754 -0.00008 0.00000 0.02196 0.02196 1.12950 D1 -0.00065 0.00001 0.00000 0.04256 0.04240 0.04175 D2 2.96477 -0.00002 0.00000 0.03405 0.03249 2.99726 D3 -2.96539 0.00002 0.00000 0.05020 0.05100 -2.91439 D4 0.00003 -0.00001 0.00000 0.04169 0.04109 0.04112 D5 -0.01074 -0.00001 0.00000 -0.01137 -0.01206 -0.02280 D6 2.71729 -0.00002 0.00000 0.02447 0.02365 2.74094 D7 2.95180 -0.00002 0.00000 -0.01984 -0.02157 2.93023 D8 -0.60335 -0.00003 0.00000 0.01600 0.01414 -0.58921 D9 -2.95077 0.00002 0.00000 0.03027 0.03249 -2.91828 D10 0.60394 0.00002 0.00000 0.03203 0.03346 0.63740 D11 0.01252 -0.00002 0.00000 0.01990 0.02058 0.03310 D12 -2.71595 -0.00001 0.00000 0.02167 0.02156 -2.69439 D13 1.74946 -0.00001 0.00000 -0.02196 -0.02494 1.72451 D14 -1.78550 -0.00001 0.00000 0.01455 0.01155 -1.77395 D15 -1.74955 0.00005 0.00000 -0.01188 -0.00809 -1.75764 D16 1.78497 0.00005 0.00000 -0.01546 -0.01248 1.77249 D17 2.69652 0.00001 0.00000 0.13951 0.14121 2.83773 D18 0.00124 -0.00003 0.00000 0.11196 0.11191 0.11315 D19 -1.32847 -0.00002 0.00000 0.12860 0.13135 -1.19712 D20 -0.00162 0.00003 0.00000 0.19118 0.19145 0.18983 D21 -2.69690 0.00000 0.00000 0.16364 0.16215 -2.53476 D22 2.25657 0.00001 0.00000 0.18028 0.18159 2.43816 D23 -2.25822 0.00003 0.00000 0.16157 0.16134 -2.09688 D24 1.32968 0.00000 0.00000 0.13402 0.13204 1.46172 D25 -0.00003 0.00001 0.00000 0.15067 0.15148 0.15145 D26 2.04081 0.00001 0.00000 -0.20137 -0.20473 1.83608 D27 -2.16808 0.00000 0.00000 -0.24589 -0.24819 -2.41626 D28 -0.24085 0.00002 0.00000 -0.26858 -0.26627 -0.50712 D29 -2.04107 0.00000 0.00000 -0.16541 -0.16067 -2.20174 D30 0.24089 0.00001 0.00000 -0.21103 -0.21164 0.02925 D31 2.16826 -0.00001 0.00000 -0.20777 -0.20461 1.96365 Item Value Threshold Converged? Maximum Force 0.000301 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.397371 0.001800 NO RMS Displacement 0.128553 0.001200 NO Predicted change in Energy=-4.794151D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688167 0.098907 1.123834 2 1 0 1.257276 0.270948 2.052818 3 6 0 -0.710257 0.092928 1.206401 4 1 0 -1.165513 0.300698 2.188599 5 6 0 1.336696 0.114106 -0.071390 6 1 0 2.414828 0.316342 -0.125431 7 6 0 -1.494599 0.054178 0.085209 8 1 0 -2.572526 0.260759 0.158879 9 6 0 -0.795021 1.773729 -0.936525 10 6 0 0.559703 1.912125 -0.801698 11 1 0 -1.212730 1.442333 -1.899193 12 1 0 0.973150 2.501097 0.029582 13 1 0 -1.473888 2.390474 -0.328723 14 1 0 1.229257 1.800041 -1.667897 15 1 0 0.912698 -0.407543 -0.953270 16 1 0 -1.222584 -0.524360 -0.815749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102948 0.000000 3 C 1.400872 2.149255 0.000000 4 H 2.147224 2.426773 1.102333 0.000000 5 C 1.359919 2.131470 2.413134 3.376894 0.000000 6 H 2.142265 2.467135 3.404386 4.263076 1.098266 7 C 2.417686 3.389880 1.368856 2.143203 2.836255 8 H 3.404328 4.272527 2.143249 2.470029 3.918743 9 C 3.041373 3.925104 2.724777 3.474692 2.836728 10 C 2.648006 3.365758 2.992447 3.809848 2.090440 11 H 3.815350 4.805357 3.423169 4.244479 3.406556 12 H 2.655017 3.024528 3.165128 3.751931 2.416627 13 H 3.469248 4.198021 2.866785 3.286209 3.625942 14 H 3.313668 4.022764 3.864911 4.780744 2.324383 15 H 2.149713 3.100911 2.747478 3.833002 1.108876 16 H 2.793101 3.874390 2.175457 3.116101 2.740734 6 7 8 9 10 6 H 0.000000 7 C 3.923865 0.000000 8 H 4.995760 1.100014 0.000000 9 C 3.617317 2.119010 2.578471 0.000000 10 C 2.538770 2.908389 3.668866 1.368433 0.000000 11 H 4.192048 2.438088 2.735110 1.100469 2.136988 12 H 2.622141 3.475671 4.196147 2.142161 1.099478 13 H 4.411968 2.372772 2.445495 1.100300 2.141965 14 H 2.446660 3.679784 4.489995 2.152510 1.100531 15 H 1.861645 2.662086 3.718910 2.770294 2.351264 16 H 3.796589 1.104727 1.840830 2.340643 3.018809 11 12 13 14 15 11 H 0.000000 12 H 3.101487 0.000000 13 H 1.852984 2.475604 0.000000 14 H 2.478861 1.854321 3.073922 0.000000 15 H 2.972248 3.070805 3.730248 2.341865 0.000000 16 H 2.245402 3.832652 2.965907 3.484325 2.142893 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 1.192849 0.792162 0.235831 2 1 0 1.766394 1.384574 0.968353 3 6 0 1.291451 -0.603560 0.304237 4 1 0 1.905387 -1.033934 1.112320 5 6 0 0.267404 1.408983 -0.546769 6 1 0 0.068743 2.484256 -0.444245 7 6 0 0.490503 -1.416870 -0.451261 8 1 0 0.435259 -2.493552 -0.232776 9 6 0 -1.425589 -0.753338 0.163980 10 6 0 -1.446435 0.603720 0.338810 11 1 0 -1.923292 -1.194459 -0.712797 12 1 0 -1.216899 1.035787 1.323433 13 1 0 -1.357295 -1.419209 1.037256 14 1 0 -2.040850 1.250865 -0.323792 15 1 0 -0.044253 0.964689 -1.513764 16 1 0 0.185703 -1.165606 -1.482951 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4023274 3.9319538 2.4824929 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6523807102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999535 0.003924 -0.002214 -0.030144 Ang= 3.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.114048899890 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 1.0053 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 -0.009630641 -0.000795034 0.024293475 2 1 -0.000204000 0.000333250 0.000847204 3 6 0.006776847 -0.000106685 0.009383390 4 1 -0.000457726 -0.000215070 0.000198530 5 6 0.008950152 -0.005185318 -0.023980904 6 1 0.001165789 -0.001508210 0.000234021 7 6 -0.009359891 -0.003534139 -0.012487547 8 1 -0.000320031 0.000027498 0.000623618 9 6 -0.015197011 0.006206664 -0.004482086 10 6 0.014980438 0.003041062 -0.000163615 11 1 -0.000964804 -0.000647970 -0.000082418 12 1 0.000435826 0.002003876 -0.000168961 13 1 -0.000781242 -0.001567250 0.001750971 14 1 -0.000164090 0.000176068 -0.001222577 15 1 0.002949826 0.001241437 0.002456865 16 1 0.001820557 0.000529822 0.002800034 ------------------------------------------------------------------- Cartesian Forces: Max 0.024293475 RMS 0.006960063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026324091 RMS 0.004466176 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 13 14 20 22 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 --- -0.20588 -0.00134 0.00666 0.01225 0.01685 Eigenvalues --- 0.01944 0.02198 0.02288 0.02713 0.02870 Eigenvalues --- 0.03389 0.03692 0.03992 0.04856 0.05774 Eigenvalues --- 0.06589 0.07043 0.08738 0.10049 0.10445 Eigenvalues --- 0.10564 0.10757 0.11413 0.11787 0.13843 Eigenvalues --- 0.14512 0.20713 0.27127 0.35651 0.36079 Eigenvalues --- 0.36562 0.36636 0.38761 0.40066 0.40240 Eigenvalues --- 0.40838 0.40958 0.41630 0.49388 0.58948 Eigenvalues --- 0.60872 0.92641 Eigenvectors required to have negative eigenvalues: A25 A26 R13 R10 R16 1 0.41714 0.40043 0.28237 -0.25448 0.23254 D10 D8 R5 D16 D12 1 -0.22454 0.20106 -0.18580 -0.18246 -0.17548 RFO step: Lambda0=6.778027782D-07 Lambda=-4.72991822D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.804 Iteration 1 RMS(Cart)= 0.10876664 RMS(Int)= 0.00716678 Iteration 2 RMS(Cart)= 0.00768318 RMS(Int)= 0.00210136 Iteration 3 RMS(Cart)= 0.00002848 RMS(Int)= 0.00210123 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00210123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08427 0.00066 0.00000 0.00019 0.00019 2.08445 R2 2.64726 0.00182 0.00000 -0.01451 -0.01438 2.63289 R3 2.56988 0.02632 0.00000 0.08888 0.08948 2.65935 R4 2.08311 0.00033 0.00000 0.00030 0.00030 2.08340 R5 2.58676 0.01385 0.00000 0.04824 0.04781 2.63458 R6 2.07542 0.00086 0.00000 -0.00276 -0.00276 2.07266 R7 2.09547 -0.00412 0.00000 -0.02560 -0.02542 2.07005 R8 2.07873 0.00036 0.00000 0.00326 0.00326 2.08198 R9 2.08763 -0.00224 0.00000 -0.02285 -0.02286 2.06477 R10 2.58596 0.01640 0.00000 0.06247 0.06229 2.64825 R11 2.07959 0.00063 0.00000 0.00452 0.00452 2.08411 R12 2.07927 0.00057 0.00000 -0.00072 -0.00072 2.07854 R13 4.42317 0.00330 0.00000 0.04111 0.04030 4.46347 R14 2.07771 0.00111 0.00000 -0.00884 -0.00884 2.06887 R15 2.07970 0.00084 0.00000 -0.00073 -0.00073 2.07897 R16 4.44324 0.00586 0.00000 -0.03539 -0.03472 4.40853 A1 2.05568 0.00054 0.00000 0.02515 0.02402 2.07970 A2 2.08571 0.00145 0.00000 -0.00934 -0.01062 2.07508 A3 2.12693 -0.00185 0.00000 0.00131 -0.00118 2.12574 A4 2.05328 -0.00024 0.00000 -0.00331 -0.00273 2.05056 A5 2.12214 0.00163 0.00000 -0.00227 -0.00461 2.11753 A6 2.09267 -0.00111 0.00000 -0.00252 -0.00188 2.09079 A7 2.11000 0.00033 0.00000 -0.00369 -0.00583 2.10417 A8 2.10758 -0.00138 0.00000 0.00398 0.00036 2.10794 A9 2.00738 0.00080 0.00000 0.04095 0.03940 2.04679 A10 2.09591 -0.00048 0.00000 -0.00772 -0.01308 2.08283 A11 2.14329 -0.00195 0.00000 -0.02361 -0.03055 2.11275 A12 1.97605 0.00193 0.00000 -0.03849 -0.04422 1.93183 A13 2.08566 0.00036 0.00000 -0.04252 -0.04161 2.04405 A14 2.09404 0.00083 0.00000 0.07348 0.07278 2.16682 A15 1.84944 -0.00090 0.00000 0.09027 0.08852 1.93796 A16 2.00185 -0.00043 0.00000 -0.05538 -0.05589 1.94596 A17 1.24521 -0.00019 0.00000 0.01181 0.01486 1.26007 A18 1.99229 -0.00055 0.00000 -0.09544 -0.09855 1.89374 A19 2.09548 -0.00119 0.00000 0.03301 0.02992 2.12541 A20 2.11116 0.00060 0.00000 -0.01082 -0.01535 2.09581 A21 1.61331 0.00060 0.00000 -0.08793 -0.08626 1.52705 A22 2.00519 0.00025 0.00000 0.03029 0.02818 2.03337 A23 2.11855 0.00031 0.00000 0.02341 0.02339 2.14194 A24 1.32580 0.00030 0.00000 -0.06781 -0.06822 1.25758 A25 1.09508 0.00918 0.00000 0.13295 0.13368 1.22876 A26 1.12950 0.00714 0.00000 -0.05692 -0.05990 1.06960 D1 0.04175 -0.00001 0.00000 0.17451 0.17537 0.21712 D2 2.99726 0.00152 0.00000 0.12481 0.12575 3.12300 D3 -2.91439 -0.00109 0.00000 0.06966 0.06906 -2.84532 D4 0.04112 0.00045 0.00000 0.01995 0.01944 0.06056 D5 -0.02280 0.00134 0.00000 -0.16347 -0.16218 -0.18498 D6 2.74094 0.00075 0.00000 -0.02616 -0.02573 2.71522 D7 2.93023 0.00233 0.00000 -0.05328 -0.05257 2.87766 D8 -0.58921 0.00174 0.00000 0.08402 0.08389 -0.50532 D9 -2.91828 -0.00241 0.00000 -0.05217 -0.05122 -2.96950 D10 0.63740 -0.00140 0.00000 0.15989 0.15897 0.79637 D11 0.03310 -0.00074 0.00000 -0.10306 -0.10206 -0.06895 D12 -2.69439 0.00027 0.00000 0.10900 0.10813 -2.58626 D13 1.72451 0.00104 0.00000 -0.06621 -0.06591 1.65860 D14 -1.77395 0.00042 0.00000 0.05481 0.05725 -1.71671 D15 -1.75764 -0.00402 0.00000 -0.15643 -0.15221 -1.90985 D16 1.77249 -0.00263 0.00000 0.03615 0.03524 1.80773 D17 2.83773 -0.00002 0.00000 0.05949 0.06067 2.89840 D18 0.11315 0.00087 0.00000 -0.09381 -0.09274 0.02041 D19 -1.19712 0.00023 0.00000 0.03799 0.03845 -1.15868 D20 0.18983 -0.00163 0.00000 0.13030 0.13161 0.32144 D21 -2.53476 -0.00073 0.00000 -0.02301 -0.02180 -2.55655 D22 2.43816 -0.00138 0.00000 0.10880 0.10939 2.54755 D23 -2.09688 -0.00064 0.00000 0.11269 0.11095 -1.98592 D24 1.46172 0.00025 0.00000 -0.04062 -0.04246 1.41927 D25 0.15145 -0.00040 0.00000 0.09119 0.08873 0.24018 D26 1.83608 0.00033 0.00000 -0.10424 -0.10950 1.72658 D27 -2.41626 0.00090 0.00000 -0.16900 -0.16957 -2.58584 D28 -0.50712 0.00047 0.00000 -0.20738 -0.20494 -0.71206 D29 -2.20174 0.00246 0.00000 -0.03849 -0.03496 -2.23671 D30 0.02925 0.00159 0.00000 -0.05455 -0.05362 -0.02437 D31 1.96365 0.00204 0.00000 -0.05769 -0.06023 1.90342 Item Value Threshold Converged? Maximum Force 0.026324 0.000450 NO RMS Force 0.004466 0.000300 NO Maximum Displacement 0.474468 0.001800 NO RMS Displacement 0.107344 0.001200 NO Predicted change in Energy=-3.045247D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704340 0.032797 1.162456 2 1 0 1.300885 0.019871 2.090183 3 6 0 -0.685027 0.089915 1.249526 4 1 0 -1.123877 0.330300 2.231926 5 6 0 1.372532 0.085617 -0.074935 6 1 0 2.449808 0.286940 -0.118832 7 6 0 -1.481860 0.130491 0.106247 8 1 0 -2.559030 0.339178 0.206157 9 6 0 -0.818462 1.757599 -0.991563 10 6 0 0.547544 2.011527 -0.808654 11 1 0 -1.129753 1.366007 -1.974445 12 1 0 0.916102 2.601974 0.036402 13 1 0 -1.623298 2.336352 -0.515011 14 1 0 1.255773 1.838230 -1.632487 15 1 0 0.894267 -0.288580 -0.986633 16 1 0 -1.295289 -0.541456 -0.734894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103046 0.000000 3 C 1.393263 2.157650 0.000000 4 H 2.138843 2.448658 1.102490 0.000000 5 C 1.407270 2.167301 2.446991 3.407864 0.000000 6 H 2.180126 2.504217 3.426137 4.277753 1.096805 7 C 2.429936 3.419343 1.394158 2.164852 2.860488 8 H 3.414375 4.307023 2.159314 2.482635 3.949745 9 C 3.151772 4.124135 2.796686 3.538551 2.904512 10 C 2.797362 3.596870 3.073749 3.855555 2.219928 11 H 3.870594 4.923544 3.495738 4.332007 3.392487 12 H 2.813097 3.321646 3.216477 3.760631 2.559840 13 H 3.679424 4.550161 3.006729 3.437925 3.772860 14 H 3.372740 4.143276 3.889641 4.782288 2.347606 15 H 2.181270 3.118858 2.763664 3.849032 1.095424 16 H 2.815709 3.877662 2.170017 3.096992 2.818871 6 7 8 9 10 6 H 0.000000 7 C 3.941212 0.000000 8 H 5.019642 1.101738 0.000000 9 C 3.688643 2.071899 2.544804 0.000000 10 C 2.658696 2.914416 3.671157 1.401395 0.000000 11 H 4.173840 2.445355 2.802184 1.102862 2.142216 12 H 2.781319 3.444318 4.150374 2.185954 1.094799 13 H 4.576816 2.296037 2.320427 1.099917 2.214564 14 H 2.474544 3.665270 4.492270 2.172496 1.100145 15 H 1.871900 2.648771 3.707032 2.668392 2.332892 16 H 3.884781 1.092630 1.805030 2.361969 3.149475 11 12 13 14 15 11 H 0.000000 12 H 3.123563 0.000000 13 H 1.820743 2.612119 0.000000 14 H 2.455741 1.866513 3.128247 0.000000 15 H 2.794653 3.066330 3.667537 2.251918 0.000000 16 H 2.280856 3.919987 2.904775 3.602290 2.218440 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 1.412690 0.499686 0.214691 2 1 0 2.225447 0.941010 0.815831 3 6 0 1.164288 -0.868006 0.309020 4 1 0 1.648798 -1.417569 1.132862 5 6 0 0.596587 1.350239 -0.554037 6 1 0 0.648640 2.438333 -0.426267 7 6 0 0.134581 -1.469189 -0.413446 8 1 0 -0.139811 -2.513600 -0.194946 9 6 0 -1.592067 -0.444482 0.097854 10 6 0 -1.348801 0.898635 0.415292 11 1 0 -2.128690 -0.649252 -0.843640 12 1 0 -1.030633 1.205863 1.416773 13 1 0 -1.771955 -1.232456 0.843879 14 1 0 -1.705714 1.696518 -0.252776 15 1 0 0.068229 0.973166 -1.436425 16 1 0 -0.017972 -1.243320 -1.471534 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3779810 3.7034822 2.3741525 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.3838629067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993839 -0.006533 -0.000594 0.110635 Ang= -12.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.119848794877 A.U. after 15 cycles NFock= 14 Conv=0.21D-08 -V/T= 1.0056 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 0.018642324 -0.005017509 -0.026041364 2 1 -0.000922421 0.004538225 -0.001269712 3 6 -0.001976121 0.008230508 -0.010938280 4 1 -0.001357139 -0.002214448 -0.000534461 5 6 -0.020961777 0.010340668 0.027252484 6 1 -0.000926233 -0.003357517 0.000741256 7 6 -0.001413914 -0.005579526 0.010247718 8 1 0.000360541 0.003858369 0.002174010 9 6 0.017078682 0.006754638 -0.001114222 10 6 -0.021174770 -0.016647517 0.002082169 11 1 0.000628803 -0.002584582 -0.000051622 12 1 -0.001179139 0.000774261 -0.000375051 13 1 0.005828106 0.003559205 0.004984872 14 1 -0.001449892 0.003586073 -0.000137488 15 1 0.001513630 -0.004458107 -0.000873824 16 1 0.007309320 -0.001782740 -0.006146484 ------------------------------------------------------------------- Cartesian Forces: Max 0.027252484 RMS 0.009143782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034359871 RMS 0.006037638 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 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 --- -0.20524 -0.00366 0.01196 0.01251 0.01732 Eigenvalues --- 0.01929 0.02214 0.02295 0.02699 0.02903 Eigenvalues --- 0.03438 0.03693 0.04060 0.04918 0.05719 Eigenvalues --- 0.06529 0.06995 0.08745 0.09892 0.10357 Eigenvalues --- 0.10406 0.10762 0.11242 0.11954 0.13582 Eigenvalues --- 0.14601 0.20666 0.27329 0.36088 0.36533 Eigenvalues --- 0.36625 0.36740 0.38846 0.40113 0.40284 Eigenvalues --- 0.40929 0.41094 0.41611 0.52475 0.58904 Eigenvalues --- 0.60826 0.93166 Eigenvectors required to have negative eigenvalues: A25 A26 R13 R10 R16 1 -0.43028 -0.39900 -0.28801 0.24982 -0.22553 D10 D8 R5 D12 D16 1 0.22374 -0.19478 0.19281 0.17824 0.17370 RFO step: Lambda0=4.822033213D-06 Lambda=-1.04301081D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.939 Iteration 1 RMS(Cart)= 0.12754408 RMS(Int)= 0.01844525 Iteration 2 RMS(Cart)= 0.02806511 RMS(Int)= 0.00267732 Iteration 3 RMS(Cart)= 0.00045058 RMS(Int)= 0.00264468 Iteration 4 RMS(Cart)= 0.00000099 RMS(Int)= 0.00264468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08445 -0.00162 0.00000 -0.00143 -0.00143 2.08303 R2 2.63289 -0.00243 0.00000 0.00392 0.00479 2.63768 R3 2.65935 -0.03436 0.00000 -0.02095 -0.02092 2.63843 R4 2.08340 -0.00042 0.00000 -0.00060 -0.00060 2.08281 R5 2.63458 -0.01217 0.00000 -0.01504 -0.01414 2.62043 R6 2.07266 -0.00156 0.00000 0.00311 0.00311 2.07577 R7 2.07005 0.00200 0.00000 0.00802 0.00666 2.07672 R8 2.08198 0.00058 0.00000 -0.00545 -0.00545 2.07653 R9 2.06477 0.00403 0.00000 0.00607 0.00690 2.07167 R10 2.64825 -0.02484 0.00000 -0.01502 -0.01602 2.63224 R11 2.08411 0.00079 0.00000 -0.00492 -0.00492 2.07919 R12 2.07854 -0.00023 0.00000 -0.00120 -0.00120 2.07734 R13 4.46347 -0.00122 0.00000 -0.02474 -0.02621 4.43726 R14 2.06887 -0.00027 0.00000 0.00743 0.00743 2.07630 R15 2.07897 -0.00140 0.00000 0.00075 0.00075 2.07972 R16 4.40853 -0.00379 0.00000 0.05432 0.05556 4.46408 A1 2.07970 0.00095 0.00000 -0.01046 -0.01023 2.06947 A2 2.07508 0.00136 0.00000 0.00767 0.00780 2.08289 A3 2.12574 -0.00249 0.00000 -0.00327 -0.00716 2.11859 A4 2.05056 0.00172 0.00000 0.01010 0.01039 2.06094 A5 2.11753 -0.00030 0.00000 0.00089 -0.00144 2.11608 A6 2.09079 -0.00148 0.00000 0.00089 0.00133 2.09211 A7 2.10417 -0.00284 0.00000 -0.00555 -0.00596 2.09821 A8 2.10794 0.00530 0.00000 0.00911 0.00136 2.10930 A9 2.04679 -0.00285 0.00000 -0.03210 -0.03235 2.01444 A10 2.08283 -0.00300 0.00000 0.02139 0.01817 2.10100 A11 2.11275 0.00510 0.00000 0.00443 0.00073 2.11347 A12 1.93183 0.00135 0.00000 0.06005 0.05572 1.98756 A13 2.04405 0.00078 0.00000 0.03913 0.03954 2.08359 A14 2.16682 -0.00522 0.00000 -0.04554 -0.04623 2.12059 A15 1.93796 -0.00332 0.00000 -0.14234 -0.14836 1.78959 A16 1.94596 0.00444 0.00000 0.04794 0.04605 1.99201 A17 1.26007 -0.00077 0.00000 0.00154 0.00860 1.26867 A18 1.89374 0.00648 0.00000 0.10889 0.10518 1.99893 A19 2.12541 -0.00035 0.00000 -0.02145 -0.02502 2.10038 A20 2.09581 -0.00079 0.00000 0.00369 -0.00036 2.09545 A21 1.52705 0.00337 0.00000 0.12987 0.12822 1.65527 A22 2.03337 0.00039 0.00000 -0.01692 -0.01951 2.01386 A23 2.14194 -0.00219 0.00000 -0.04789 -0.04626 2.09568 A24 1.25758 0.00108 0.00000 0.04056 0.04293 1.30052 A25 1.22876 -0.01266 0.00000 -0.10082 -0.09864 1.13013 A26 1.06960 -0.00877 0.00000 0.05816 0.05510 1.12470 D1 0.21712 -0.00299 0.00000 -0.18844 -0.18785 0.02926 D2 3.12300 -0.00350 0.00000 -0.13166 -0.13171 2.99129 D3 -2.84532 -0.00047 0.00000 -0.09859 -0.09839 -2.94371 D4 0.06056 -0.00097 0.00000 -0.04181 -0.04224 0.01832 D5 -0.18498 0.00207 0.00000 0.15811 0.15853 -0.02646 D6 2.71522 -0.00024 0.00000 0.01415 0.01430 2.72951 D7 2.87766 -0.00046 0.00000 0.06768 0.06759 2.94525 D8 -0.50532 -0.00278 0.00000 -0.07627 -0.07664 -0.58197 D9 -2.96950 0.00374 0.00000 0.01238 0.01432 -2.95518 D10 0.79637 -0.00289 0.00000 -0.16301 -0.16230 0.63407 D11 -0.06895 0.00365 0.00000 0.07166 0.07264 0.00368 D12 -2.58626 -0.00298 0.00000 -0.10372 -0.10398 -2.69025 D13 1.65860 -0.00140 0.00000 0.07684 0.07566 1.73426 D14 -1.71671 -0.00369 0.00000 -0.05920 -0.05875 -1.77545 D15 -1.90985 0.00633 0.00000 0.12073 0.12647 -1.78338 D16 1.80773 0.00178 0.00000 -0.03046 -0.02883 1.77890 D17 2.89840 -0.00016 0.00000 -0.13496 -0.13239 2.76601 D18 0.02041 0.00317 0.00000 0.02425 0.02488 0.04528 D19 -1.15868 -0.00052 0.00000 -0.10672 -0.10320 -1.26187 D20 0.32144 -0.00169 0.00000 -0.23702 -0.23545 0.08599 D21 -2.55655 0.00164 0.00000 -0.07781 -0.07818 -2.63473 D22 2.54755 -0.00205 0.00000 -0.20878 -0.20626 2.34129 D23 -1.98592 -0.00232 0.00000 -0.18585 -0.18701 -2.17293 D24 1.41927 0.00101 0.00000 -0.02664 -0.02974 1.38953 D25 0.24018 -0.00268 0.00000 -0.15761 -0.15781 0.08237 D26 1.72658 0.00050 0.00000 0.22315 0.21635 1.94294 D27 -2.58584 0.00174 0.00000 0.29262 0.29116 -2.29468 D28 -0.71206 0.00485 0.00000 0.31952 0.32292 -0.38914 D29 -2.23671 -0.00322 0.00000 0.10736 0.11539 -2.12132 D30 -0.02437 -0.00200 0.00000 0.15983 0.16170 0.13733 D31 1.90342 -0.00069 0.00000 0.16763 0.16615 2.06957 Item Value Threshold Converged? Maximum Force 0.034360 0.000450 NO RMS Force 0.006038 0.000300 NO Maximum Displacement 0.505652 0.001800 NO RMS Displacement 0.143436 0.001200 NO Predicted change in Energy=-8.756632D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.673007 0.092275 1.169813 2 1 0 1.232012 0.253565 2.106052 3 6 0 -0.721829 0.076892 1.219325 4 1 0 -1.208484 0.255366 2.192002 5 6 0 1.357269 0.108989 -0.047099 6 1 0 2.437642 0.305982 -0.071204 7 6 0 -1.482461 0.055903 0.060075 8 1 0 -2.568118 0.219708 0.104739 9 6 0 -0.817942 1.815987 -0.917010 10 6 0 0.569742 1.922953 -0.861212 11 1 0 -1.298743 1.516091 -1.860125 12 1 0 1.048369 2.537248 -0.086122 13 1 0 -1.466340 2.398792 -0.247431 14 1 0 1.172771 1.750175 -1.765478 15 1 0 0.952129 -0.407209 -0.928628 16 1 0 -1.154366 -0.505954 -0.822251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102291 0.000000 3 C 1.395799 2.152904 0.000000 4 H 2.147435 2.442010 1.102174 0.000000 5 C 1.396198 2.161631 2.434648 3.408532 0.000000 6 H 2.167887 2.489324 3.420557 4.291725 1.098450 7 C 2.424641 3.404916 1.386673 2.158694 2.842248 8 H 3.414017 4.295043 2.161361 2.491294 3.929883 9 C 3.090136 3.972704 2.756377 3.500574 2.898643 10 C 2.736258 3.468445 3.066714 3.907051 2.138561 11 H 3.885302 4.871268 3.447773 4.244680 3.510185 12 H 2.774196 3.170892 3.300174 3.935762 2.448139 13 H 3.450421 4.173965 2.845503 3.257544 3.640893 14 H 3.407980 4.151155 3.911321 4.854531 2.383350 15 H 2.175051 3.118371 2.765898 3.852997 1.098950 16 H 2.768661 3.853132 2.166756 3.109382 2.699505 6 7 8 9 10 6 H 0.000000 7 C 3.930265 0.000000 8 H 5.009595 1.098853 0.000000 9 C 3.687049 2.119947 2.579766 0.000000 10 C 2.593792 2.923386 3.698685 1.392919 0.000000 11 H 4.315690 2.419312 2.674437 1.100260 2.157452 12 H 2.628469 3.547330 4.299581 2.166497 1.098730 13 H 4.433057 2.363038 2.467051 1.099281 2.179170 14 H 2.560499 3.640530 4.453570 2.164987 1.100542 15 H 1.857570 2.668189 3.721963 2.841810 2.362291 16 H 3.758435 1.096280 1.839726 2.348099 2.978868 11 12 13 14 15 11 H 0.000000 12 H 3.114287 0.000000 13 H 1.846086 2.523679 0.000000 14 H 2.484378 1.858815 3.112889 0.000000 15 H 3.103738 3.064132 3.766518 2.324501 0.000000 16 H 2.277432 3.828186 2.977465 3.375702 2.111489 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 1.280794 0.695406 0.261856 2 1 0 1.903570 1.234738 0.994192 3 6 0 1.269325 -0.699965 0.294442 4 1 0 1.864137 -1.205701 1.072399 5 6 0 0.382237 1.411635 -0.531226 6 1 0 0.280335 2.498344 -0.407643 7 6 0 0.377977 -1.430094 -0.477097 8 1 0 0.258255 -2.510350 -0.315254 9 6 0 -1.485410 -0.680597 0.201298 10 6 0 -1.455062 0.707973 0.307009 11 1 0 -2.019063 -1.146330 -0.640652 12 1 0 -1.254460 1.186653 1.275426 13 1 0 -1.391150 -1.326194 1.086023 14 1 0 -1.997183 1.328368 -0.422653 15 1 0 0.040170 1.012513 -1.496308 16 1 0 0.096227 -1.098191 -1.483222 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3663516 3.7940222 2.4151641 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.8044318973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997032 0.003138 0.001602 -0.076914 Ang= 8.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.112652987476 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 1.0053 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 0.008756855 0.000475508 -0.013523832 2 1 -0.000239122 0.000253012 -0.000810003 3 6 -0.001400881 0.001784418 -0.004995704 4 1 -0.000516183 -0.000256801 -0.000576981 5 6 -0.010161231 0.003221813 0.013310077 6 1 -0.000794466 -0.000440730 0.000576941 7 6 0.001948332 -0.000273272 0.004070459 8 1 0.000105919 0.000959020 0.001139594 9 6 0.009647651 0.001324905 0.000718006 10 6 -0.011439318 -0.004256350 0.001405345 11 1 0.000538287 -0.000567073 -0.000363796 12 1 -0.000625168 -0.000287058 -0.000060711 13 1 0.002594689 0.001034592 0.001270938 14 1 -0.000823185 0.000164815 0.000358358 15 1 0.000428160 -0.001172223 -0.000186943 16 1 0.001979660 -0.001964577 -0.002331747 ------------------------------------------------------------------- Cartesian Forces: Max 0.013523832 RMS 0.004278197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017770147 RMS 0.003049534 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 9 10 11 12 13 14 15 16 17 20 21 22 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 --- -0.20717 -0.00317 0.00931 0.01319 0.01700 Eigenvalues --- 0.01881 0.02204 0.02300 0.02629 0.02908 Eigenvalues --- 0.03449 0.03692 0.04126 0.04981 0.05768 Eigenvalues --- 0.06642 0.07161 0.08815 0.10079 0.10489 Eigenvalues --- 0.10585 0.10773 0.11405 0.12095 0.13820 Eigenvalues --- 0.14627 0.20749 0.27796 0.36076 0.36560 Eigenvalues --- 0.36639 0.37248 0.38909 0.40128 0.40314 Eigenvalues --- 0.40942 0.41229 0.41701 0.55180 0.59291 Eigenvalues --- 0.61114 0.93989 Eigenvectors required to have negative eigenvalues: A25 A26 R13 R10 R16 1 0.42008 0.41209 0.27313 -0.25018 0.22983 D10 D8 D16 R5 D12 1 -0.22452 0.20172 -0.18551 -0.18392 -0.17487 RFO step: Lambda0=1.066254385D-07 Lambda=-4.40037442D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11861051 RMS(Int)= 0.00939594 Iteration 2 RMS(Cart)= 0.00988292 RMS(Int)= 0.00195963 Iteration 3 RMS(Cart)= 0.00009176 RMS(Int)= 0.00195746 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00195746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08303 -0.00077 0.00000 -0.00048 -0.00048 2.08255 R2 2.63768 -0.00191 0.00000 0.00312 0.00375 2.64142 R3 2.63843 -0.01777 0.00000 -0.06187 -0.06167 2.57677 R4 2.08281 -0.00032 0.00000 -0.00242 -0.00242 2.08038 R5 2.62043 -0.00658 0.00000 -0.01584 -0.01540 2.60503 R6 2.07577 -0.00087 0.00000 -0.00192 -0.00192 2.07385 R7 2.07672 0.00101 0.00000 0.00672 0.00629 2.08300 R8 2.07653 0.00008 0.00000 0.00161 0.00161 2.07814 R9 2.07167 0.00144 0.00000 0.01508 0.01512 2.08679 R10 2.63224 -0.01306 0.00000 -0.04258 -0.04319 2.58904 R11 2.07919 0.00023 0.00000 0.00436 0.00436 2.08355 R12 2.07734 -0.00021 0.00000 0.00330 0.00330 2.08063 R13 4.43726 -0.00024 0.00000 0.08745 0.08713 4.52440 R14 2.07630 -0.00048 0.00000 -0.00547 -0.00547 2.07083 R15 2.07972 -0.00077 0.00000 -0.00257 -0.00257 2.07716 R16 4.46408 -0.00244 0.00000 -0.04504 -0.04493 4.41915 A1 2.06947 0.00071 0.00000 -0.00045 -0.00067 2.06880 A2 2.08289 0.00044 0.00000 0.00764 0.00750 2.09038 A3 2.11859 -0.00124 0.00000 0.00222 0.00067 2.11925 A4 2.06094 0.00105 0.00000 0.00539 0.00524 2.06619 A5 2.11608 -0.00070 0.00000 -0.00677 -0.00773 2.10835 A6 2.09211 -0.00045 0.00000 -0.00468 -0.00444 2.08767 A7 2.09821 -0.00157 0.00000 -0.00347 -0.00335 2.09486 A8 2.10930 0.00254 0.00000 0.02383 0.02249 2.13178 A9 2.01444 -0.00101 0.00000 0.00052 -0.00005 2.01438 A10 2.10100 -0.00156 0.00000 -0.02532 -0.02543 2.07557 A11 2.11347 0.00191 0.00000 -0.00205 -0.00324 2.11023 A12 1.98756 0.00036 0.00000 -0.00323 -0.00488 1.98268 A13 2.08359 -0.00016 0.00000 -0.00795 -0.00685 2.07674 A14 2.12059 -0.00170 0.00000 -0.03467 -0.03383 2.08675 A15 1.78959 -0.00150 0.00000 -0.08246 -0.08705 1.70255 A16 1.99201 0.00176 0.00000 0.00977 0.00512 1.99713 A17 1.26867 -0.00005 0.00000 0.07905 0.08038 1.34905 A18 1.99893 0.00245 0.00000 0.09938 0.10061 2.09954 A19 2.10038 0.00018 0.00000 0.01024 0.01075 2.11113 A20 2.09545 -0.00093 0.00000 -0.00943 -0.00743 2.08802 A21 1.65527 0.00114 0.00000 0.10110 0.09615 1.75142 A22 2.01386 0.00052 0.00000 0.02822 0.02350 2.03737 A23 2.09568 -0.00100 0.00000 -0.07775 -0.07595 2.01973 A24 1.30052 0.00004 0.00000 -0.11497 -0.11294 1.18757 A25 1.13013 -0.00589 0.00000 0.03289 0.03362 1.16375 A26 1.12470 -0.00556 0.00000 -0.09772 -0.09596 1.02875 D1 0.02926 -0.00032 0.00000 0.08073 0.08091 0.11018 D2 2.99129 -0.00098 0.00000 0.04186 0.04101 3.03230 D3 -2.94371 0.00024 0.00000 0.01575 0.01711 -2.92660 D4 0.01832 -0.00042 0.00000 -0.02313 -0.02280 -0.00448 D5 -0.02646 -0.00011 0.00000 -0.11895 -0.11950 -0.14596 D6 2.72951 -0.00043 0.00000 -0.05580 -0.05593 2.67359 D7 2.94525 -0.00065 0.00000 -0.05424 -0.05570 2.88955 D8 -0.58197 -0.00098 0.00000 0.00890 0.00787 -0.57409 D9 -2.95518 0.00160 0.00000 -0.03887 -0.03700 -2.99218 D10 0.63407 -0.00034 0.00000 0.04190 0.04329 0.67736 D11 0.00368 0.00109 0.00000 -0.07741 -0.07641 -0.07273 D12 -2.69025 -0.00085 0.00000 0.00335 0.00387 -2.68638 D13 1.73426 -0.00071 0.00000 -0.01743 -0.02023 1.71403 D14 -1.77545 -0.00119 0.00000 0.04168 0.03964 -1.73582 D15 -1.78338 0.00287 0.00000 -0.02629 -0.02373 -1.80711 D16 1.77890 0.00154 0.00000 0.05496 0.05757 1.83648 D17 2.76601 -0.00002 0.00000 -0.16942 -0.16833 2.59767 D18 0.04528 0.00049 0.00000 -0.25514 -0.25525 -0.20997 D19 -1.26187 -0.00027 0.00000 -0.18102 -0.17897 -1.44084 D20 0.08599 -0.00023 0.00000 -0.08988 -0.09005 -0.00406 D21 -2.63473 0.00028 0.00000 -0.17560 -0.17697 -2.81170 D22 2.34129 -0.00048 0.00000 -0.10148 -0.10068 2.24061 D23 -2.17293 -0.00089 0.00000 -0.12257 -0.12299 -2.29592 D24 1.38953 -0.00038 0.00000 -0.20829 -0.20991 1.17963 D25 0.08237 -0.00114 0.00000 -0.13417 -0.13362 -0.05125 D26 1.94294 0.00014 0.00000 0.16068 0.15794 2.10088 D27 -2.29468 0.00033 0.00000 0.17889 0.17389 -2.12078 D28 -0.38914 0.00185 0.00000 0.20236 0.20662 -0.18253 D29 -2.12132 -0.00169 0.00000 0.15562 0.15768 -1.96364 D30 0.13733 -0.00110 0.00000 0.20617 0.20190 0.33923 D31 2.06957 -0.00041 0.00000 0.18574 0.19177 2.26134 Item Value Threshold Converged? Maximum Force 0.017770 0.000450 NO RMS Force 0.003050 0.000300 NO Maximum Displacement 0.367724 0.001800 NO RMS Displacement 0.119251 0.001200 NO Predicted change in Energy=-3.053150D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661891 0.122215 1.173034 2 1 0 1.183297 0.253547 2.134997 3 6 0 -0.735303 0.081751 1.170960 4 1 0 -1.266225 0.287716 2.113118 5 6 0 1.374763 0.124844 0.010658 6 1 0 2.438926 0.392860 0.019697 7 6 0 -1.438726 0.048351 -0.014117 8 1 0 -2.532372 0.160352 0.013239 9 6 0 -0.832353 1.836575 -0.825490 10 6 0 0.534078 1.879273 -0.915565 11 1 0 -1.423337 1.671329 -1.741506 12 1 0 1.124837 2.500988 -0.233412 13 1 0 -1.344788 2.432365 -0.054322 14 1 0 1.028037 1.555584 -1.842622 15 1 0 1.028324 -0.406284 -0.890950 16 1 0 -1.076392 -0.544704 -0.872275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102037 0.000000 3 C 1.397781 2.154044 0.000000 4 H 2.151460 2.449857 1.100891 0.000000 5 C 1.363566 2.136830 2.408430 3.379598 0.000000 6 H 2.135717 2.463840 3.390859 4.256948 1.097432 7 C 2.413995 3.396439 1.378523 2.147598 2.814637 8 H 3.398514 4.279806 2.139148 2.455370 3.907297 9 C 3.027523 3.915777 2.659819 3.350018 2.915567 10 C 2.732368 3.517158 3.032490 3.866143 2.154683 11 H 3.904161 4.881795 3.388599 4.098437 3.645690 12 H 2.801958 3.265543 3.359328 4.015215 2.401686 13 H 3.296962 3.991439 2.719959 3.050162 3.567189 14 H 3.358986 4.188181 3.789884 4.745419 2.366829 15 H 2.161855 3.100928 2.756815 3.843307 1.102277 16 H 2.765809 3.845398 2.164162 3.105081 2.689986 6 7 8 9 10 6 H 0.000000 7 C 3.893072 0.000000 8 H 4.976736 1.099707 0.000000 9 C 3.674224 2.055178 2.530465 0.000000 10 C 2.590865 2.838457 3.635998 1.370063 0.000000 11 H 4.433215 2.370267 2.567516 1.102567 2.134688 12 H 2.497018 3.554627 4.349091 2.150022 1.095837 13 H 4.299018 2.386203 2.564560 1.101024 2.139577 14 H 2.609745 3.420540 4.250576 2.138823 1.099184 15 H 1.859491 2.657417 3.717148 2.914931 2.338516 16 H 3.745945 1.104281 1.844211 2.394209 2.910525 11 12 13 14 15 11 H 0.000000 12 H 3.075040 0.000000 13 H 1.852548 2.477061 0.000000 14 H 2.456187 1.868881 3.097912 0.000000 15 H 3.324239 2.982265 3.793354 2.180506 0.000000 16 H 2.405564 3.811797 3.099037 3.127523 2.109345 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 1.383627 0.399079 0.290005 2 1 0 2.133444 0.748223 1.018261 3 6 0 1.049908 -0.958185 0.273931 4 1 0 1.468205 -1.609268 1.056925 5 6 0 0.718970 1.303813 -0.483946 6 1 0 0.827600 2.378266 -0.288734 7 6 0 0.028810 -1.424570 -0.526176 8 1 0 -0.302770 -2.466837 -0.411770 9 6 0 -1.544281 -0.370968 0.273239 10 6 0 -1.286903 0.974022 0.230456 11 1 0 -2.256912 -0.801888 -0.449337 12 1 0 -1.034998 1.529016 1.141161 13 1 0 -1.493758 -0.903358 1.235665 14 1 0 -1.628756 1.565695 -0.630511 15 1 0 0.312351 1.041677 -1.474380 16 1 0 -0.125194 -1.020669 -1.542337 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4325337 3.8931511 2.4789107 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.5977699633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994083 -0.002921 0.001959 0.108562 Ang= -12.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.113769810616 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 1.0053 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 -0.008834094 -0.005751394 0.017689468 2 1 -0.000482905 0.003315134 0.000564754 3 6 0.004439466 0.002569244 0.006563965 4 1 -0.000194981 -0.001433082 0.001055154 5 6 0.009298601 0.002676323 -0.017537781 6 1 0.001985745 -0.002328756 -0.000579209 7 6 -0.006767608 -0.004883400 -0.005711300 8 1 -0.001016120 0.001760460 -0.001014233 9 6 -0.017011286 0.003383973 -0.001662902 10 6 0.015356365 -0.005102451 -0.000199591 11 1 -0.001230501 -0.002641855 0.000799341 12 1 0.001487147 0.001223946 0.000374458 13 1 -0.000692420 0.000521226 0.000413196 14 1 0.001424972 0.004759520 -0.002206757 15 1 0.001200205 -0.001426813 0.001510110 16 1 0.001037413 0.003357927 -0.000058674 ------------------------------------------------------------------- Cartesian Forces: Max 0.017689468 RMS 0.005869363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021241810 RMS 0.003770250 Search for a saddle point. Step number 30 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 17 18 19 23 24 25 26 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20811 0.00371 0.01284 0.01310 0.01695 Eigenvalues --- 0.01865 0.02234 0.02332 0.02623 0.02873 Eigenvalues --- 0.03460 0.03693 0.04135 0.05005 0.05752 Eigenvalues --- 0.06654 0.07195 0.08841 0.10067 0.10446 Eigenvalues --- 0.10622 0.10826 0.11421 0.12163 0.13956 Eigenvalues --- 0.14517 0.20765 0.27912 0.36044 0.36560 Eigenvalues --- 0.36638 0.37332 0.38939 0.40133 0.40313 Eigenvalues --- 0.40943 0.41288 0.41703 0.56727 0.59366 Eigenvalues --- 0.61149 0.94423 Eigenvectors required to have negative eigenvalues: A26 A25 R13 R10 D10 1 0.42392 0.40445 0.26429 -0.25032 -0.23527 R16 D8 D16 R5 D12 1 0.22860 0.20071 -0.19361 -0.18111 -0.17712 RFO step: Lambda0=1.278843930D-04 Lambda=-3.82033593D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03963746 RMS(Int)= 0.00135753 Iteration 2 RMS(Cart)= 0.00137948 RMS(Int)= 0.00054511 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00054510 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08255 0.00066 0.00000 -0.00051 -0.00051 2.08204 R2 2.64142 0.00245 0.00000 -0.00051 -0.00046 2.64097 R3 2.57677 0.02124 0.00000 0.03227 0.03228 2.60905 R4 2.08038 0.00073 0.00000 0.00143 0.00143 2.08181 R5 2.60503 0.01048 0.00000 0.00695 0.00700 2.61203 R6 2.07385 0.00135 0.00000 0.00252 0.00252 2.07637 R7 2.08300 -0.00118 0.00000 -0.00322 -0.00326 2.07974 R8 2.07814 0.00116 0.00000 -0.00149 -0.00149 2.07666 R9 2.08679 0.00004 0.00000 -0.00603 -0.00603 2.08076 R10 2.58904 0.01891 0.00000 0.02317 0.02312 2.61216 R11 2.08355 0.00039 0.00000 -0.00378 -0.00378 2.07977 R12 2.08063 0.00089 0.00000 -0.00220 -0.00220 2.07844 R13 4.52440 -0.00069 0.00000 -0.04270 -0.04272 4.48168 R14 2.07083 0.00173 0.00000 0.00637 0.00637 2.07720 R15 2.07716 0.00110 0.00000 0.00173 0.00173 2.07888 R16 4.41915 0.00290 0.00000 0.04368 0.04368 4.46284 A1 2.06880 -0.00095 0.00000 -0.00109 -0.00164 2.06716 A2 2.09038 0.00034 0.00000 -0.00041 -0.00098 2.08940 A3 2.11925 0.00052 0.00000 -0.00384 -0.00425 2.11500 A4 2.06619 -0.00090 0.00000 -0.00048 -0.00078 2.06541 A5 2.10835 0.00160 0.00000 0.00517 0.00509 2.11344 A6 2.08767 -0.00052 0.00000 0.00260 0.00234 2.09001 A7 2.09486 0.00175 0.00000 0.00024 -0.00069 2.09417 A8 2.13178 -0.00164 0.00000 -0.01067 -0.01135 2.12044 A9 2.01438 -0.00058 0.00000 -0.01009 -0.01100 2.00338 A10 2.07557 0.00103 0.00000 0.01873 0.01722 2.09279 A11 2.11023 -0.00063 0.00000 0.00694 0.00541 2.11564 A12 1.98268 0.00029 0.00000 0.01960 0.01803 2.00071 A13 2.07674 0.00139 0.00000 0.01625 0.01539 2.09213 A14 2.08675 -0.00021 0.00000 0.00715 0.00642 2.09317 A15 1.70255 0.00045 0.00000 0.00156 0.00156 1.70411 A16 1.99713 -0.00048 0.00000 0.01423 0.01292 2.01005 A17 1.34905 -0.00096 0.00000 -0.04438 -0.04426 1.30479 A18 2.09954 -0.00054 0.00000 -0.02803 -0.02774 2.07180 A19 2.11113 -0.00061 0.00000 -0.01384 -0.01463 2.09650 A20 2.08802 0.00139 0.00000 0.00510 0.00406 2.09208 A21 1.75142 0.00033 0.00000 -0.01247 -0.01252 1.73889 A22 2.03737 -0.00141 0.00000 -0.01844 -0.02041 2.01696 A23 2.01973 0.00007 0.00000 0.02377 0.02402 2.04375 A24 1.18757 0.00202 0.00000 0.08096 0.08078 1.26835 A25 1.16375 0.00258 0.00000 -0.04342 -0.04377 1.11998 A26 1.02875 0.00409 0.00000 0.06720 0.06757 1.09632 D1 0.11018 -0.00182 0.00000 -0.09751 -0.09742 0.01275 D2 3.03230 -0.00098 0.00000 -0.05960 -0.05950 2.97280 D3 -2.92660 -0.00077 0.00000 -0.03866 -0.03855 -2.96516 D4 -0.00448 0.00006 0.00000 -0.00075 -0.00063 -0.00511 D5 -0.14596 0.00248 0.00000 0.11183 0.11180 -0.03416 D6 2.67359 0.00065 0.00000 0.03384 0.03398 2.70757 D7 2.88955 0.00135 0.00000 0.05222 0.05215 2.94169 D8 -0.57409 -0.00048 0.00000 -0.02577 -0.02567 -0.59976 D9 -2.99218 0.00022 0.00000 0.03263 0.03279 -2.95939 D10 0.67736 -0.00133 0.00000 -0.06959 -0.06967 0.60769 D11 -0.07273 0.00103 0.00000 0.07062 0.07086 -0.00187 D12 -2.68638 -0.00053 0.00000 -0.03160 -0.03160 -2.71798 D13 1.71403 0.00053 0.00000 0.03286 0.03247 1.74650 D14 -1.73582 -0.00080 0.00000 -0.03999 -0.03979 -1.77560 D15 -1.80711 -0.00042 0.00000 0.05353 0.05360 -1.75350 D16 1.83648 -0.00212 0.00000 -0.04367 -0.04383 1.79265 D17 2.59767 0.00062 0.00000 0.06227 0.06264 2.66031 D18 -0.20997 0.00308 0.00000 0.15990 0.15996 -0.05001 D19 -1.44084 0.00058 0.00000 0.07351 0.07368 -1.36717 D20 -0.00406 -0.00065 0.00000 -0.01829 -0.01831 -0.02237 D21 -2.81170 0.00181 0.00000 0.07933 0.07901 -2.73269 D22 2.24061 -0.00069 0.00000 -0.00706 -0.00727 2.23334 D23 -2.29592 -0.00018 0.00000 0.01290 0.01295 -2.28297 D24 1.17963 0.00228 0.00000 0.11052 0.11027 1.28990 D25 -0.05125 -0.00022 0.00000 0.02413 0.02399 -0.02726 D26 2.10088 -0.00038 0.00000 -0.02792 -0.02799 2.07289 D27 -2.12078 0.00093 0.00000 -0.01286 -0.01318 -2.13396 D28 -0.18253 -0.00013 0.00000 -0.01984 -0.01951 -0.20204 D29 -1.96364 0.00131 0.00000 -0.04274 -0.04253 -2.00617 D30 0.33923 0.00083 0.00000 -0.05473 -0.05566 0.28357 D31 2.26134 -0.00006 0.00000 -0.05216 -0.05142 2.20992 Item Value Threshold Converged? Maximum Force 0.021242 0.000450 NO RMS Force 0.003770 0.000300 NO Maximum Displacement 0.159615 0.001800 NO RMS Displacement 0.039617 0.001200 NO Predicted change in Energy=-2.108382D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.657369 0.123465 1.174867 2 1 0 1.183737 0.321310 2.122328 3 6 0 -0.739222 0.073479 1.187239 4 1 0 -1.260237 0.246136 2.142415 5 6 0 1.362185 0.122648 -0.012326 6 1 0 2.437076 0.350460 -0.012994 7 6 0 -1.462280 0.027559 0.010111 8 1 0 -2.552806 0.161464 0.031343 9 6 0 -0.823223 1.845358 -0.848961 10 6 0 0.557615 1.878431 -0.903157 11 1 0 -1.402413 1.626977 -1.758960 12 1 0 1.122592 2.502598 -0.196424 13 1 0 -1.356496 2.428258 -0.083754 14 1 0 1.074800 1.640048 -1.844383 15 1 0 1.009181 -0.439591 -0.890100 16 1 0 -1.083220 -0.511838 -0.871798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101766 0.000000 3 C 1.397540 2.152576 0.000000 4 H 2.151374 2.445212 1.101648 0.000000 5 C 1.380649 2.151292 2.420183 3.396358 0.000000 6 H 2.151719 2.476147 3.406779 4.280980 1.098767 7 C 2.420490 3.398405 1.382227 2.152979 2.826154 8 H 3.407978 4.284801 2.152422 2.476799 3.915426 9 C 3.041867 3.896046 2.700504 3.420063 2.905804 10 C 2.721772 3.459800 3.051130 3.904419 2.126896 11 H 3.887234 4.843277 3.396066 4.140974 3.599546 12 H 2.785165 3.184080 3.358793 4.029847 2.399053 13 H 3.309358 3.969737 2.746167 3.118775 3.565412 14 H 3.404431 4.181595 3.864653 4.825966 2.396148 15 H 2.169077 3.111939 2.763239 3.849237 1.100551 16 H 2.760815 3.846820 2.168079 3.113092 2.668571 6 7 8 9 10 6 H 0.000000 7 C 3.912771 0.000000 8 H 4.993656 1.098921 0.000000 9 C 3.682813 2.109690 2.569415 0.000000 10 C 2.580593 2.887864 3.673688 1.382297 0.000000 11 H 4.406764 2.385651 2.583856 1.100567 2.153447 12 H 2.528480 3.584695 4.363637 2.154986 1.099207 13 H 4.325903 2.404861 2.565689 1.099861 2.153497 14 H 2.621607 3.532144 4.343280 2.153023 1.100097 15 H 1.852669 2.671466 3.728012 2.929230 2.361632 16 H 3.724727 1.101090 1.851670 2.371602 2.899432 11 12 13 14 15 11 H 0.000000 12 H 3.095784 0.000000 13 H 1.857545 2.482760 0.000000 14 H 2.478719 1.860657 3.103593 0.000000 15 H 3.292628 3.024983 3.804100 2.289074 0.000000 16 H 2.337406 3.795861 3.056118 3.198997 2.093728 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 1.280691 0.652440 0.291520 2 1 0 1.896398 1.148533 1.058777 3 6 0 1.228269 -0.744075 0.280819 4 1 0 1.795395 -1.294569 1.048252 5 6 0 0.438950 1.405464 -0.502597 6 1 0 0.361288 2.490291 -0.346367 7 6 0 0.327045 -1.418411 -0.521440 8 1 0 0.180940 -2.499896 -0.392323 9 6 0 -1.470392 -0.645217 0.267348 10 6 0 -1.439258 0.736415 0.237939 11 1 0 -2.048072 -1.196707 -0.489880 12 1 0 -1.282061 1.304493 1.165749 13 1 0 -1.316584 -1.177488 1.217466 14 1 0 -1.952916 1.278903 -0.569573 15 1 0 0.127117 1.059439 -1.499713 16 1 0 0.046664 -1.032694 -1.513916 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3821009 3.8585102 2.4556619 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2226937580 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995461 0.002412 -0.000097 -0.095143 Ang= 10.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111718974931 A.U. after 14 cycles NFock= 13 Conv=0.17D-08 -V/T= 1.0052 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 -0.000530515 -0.000962216 0.000708568 2 1 -0.000028267 0.000521823 -0.000042094 3 6 0.000487024 0.000255954 0.000137996 4 1 -0.000193887 -0.000195382 0.000010208 5 6 0.000619254 0.000829678 -0.001081004 6 1 0.000171926 -0.000338214 -0.000005839 7 6 -0.000442218 -0.000249658 0.000040221 8 1 -0.000101921 0.000216180 -0.000044007 9 6 -0.000987995 0.000430451 -0.000427590 10 6 0.000721289 -0.000566673 0.000323058 11 1 -0.000111258 -0.000568061 0.000222779 12 1 0.000179771 -0.000074868 0.000053083 13 1 -0.000035394 0.000134917 -0.000083614 14 1 0.000217803 0.000726509 -0.000073860 15 1 -0.000028491 -0.000431085 0.000231426 16 1 0.000062880 0.000270644 0.000030669 ------------------------------------------------------------------- Cartesian Forces: Max 0.001081004 RMS 0.000426365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001191668 RMS 0.000242005 Search for a saddle point. Step number 31 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 17 19 20 22 23 24 25 26 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20934 0.00280 0.01287 0.01517 0.01684 Eigenvalues --- 0.01942 0.02263 0.02352 0.02625 0.02746 Eigenvalues --- 0.03437 0.03713 0.04148 0.04968 0.05722 Eigenvalues --- 0.06708 0.07212 0.08851 0.10116 0.10509 Eigenvalues --- 0.10626 0.10812 0.11492 0.12111 0.14120 Eigenvalues --- 0.14643 0.20803 0.27707 0.36054 0.36562 Eigenvalues --- 0.36641 0.37415 0.38936 0.40135 0.40317 Eigenvalues --- 0.40945 0.41300 0.41724 0.56843 0.59488 Eigenvalues --- 0.61375 0.94537 Eigenvectors required to have negative eigenvalues: A26 A25 R13 R10 R16 1 0.41788 0.40048 0.27406 -0.24849 0.24485 D10 D8 D16 D17 R5 1 -0.23011 0.19575 -0.19452 0.17815 -0.17717 RFO step: Lambda0=1.007301914D-06 Lambda=-1.54213246D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03053656 RMS(Int)= 0.00051927 Iteration 2 RMS(Cart)= 0.00061963 RMS(Int)= 0.00012345 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00012345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08204 0.00004 0.00000 0.00005 0.00005 2.08209 R2 2.64097 0.00011 0.00000 -0.00041 -0.00035 2.64061 R3 2.60905 0.00098 0.00000 0.00089 0.00091 2.60996 R4 2.08181 0.00007 0.00000 0.00028 0.00028 2.08209 R5 2.61203 0.00028 0.00000 -0.00203 -0.00200 2.61003 R6 2.07637 0.00010 0.00000 0.00026 0.00026 2.07663 R7 2.07974 -0.00016 0.00000 0.00104 0.00102 2.08076 R8 2.07666 0.00013 0.00000 -0.00036 -0.00036 2.07630 R9 2.08076 0.00006 0.00000 -0.00078 -0.00080 2.07996 R10 2.61216 0.00119 0.00000 0.00009 0.00004 2.61220 R11 2.07977 -0.00001 0.00000 -0.00084 -0.00084 2.07893 R12 2.07844 0.00003 0.00000 -0.00084 -0.00084 2.07760 R13 4.48168 -0.00018 0.00000 -0.00617 -0.00617 4.47551 R14 2.07720 0.00008 0.00000 0.00085 0.00085 2.07805 R15 2.07888 0.00001 0.00000 0.00031 0.00031 2.07919 R16 4.46284 0.00028 0.00000 0.01272 0.01270 4.47554 A1 2.06716 -0.00013 0.00000 -0.00039 -0.00041 2.06675 A2 2.08940 -0.00013 0.00000 -0.00184 -0.00184 2.08756 A3 2.11500 0.00022 0.00000 0.00017 0.00009 2.11509 A4 2.06541 0.00009 0.00000 0.00238 0.00239 2.06779 A5 2.11344 0.00018 0.00000 0.00188 0.00182 2.11527 A6 2.09001 -0.00028 0.00000 -0.00307 -0.00306 2.08695 A7 2.09417 0.00017 0.00000 -0.00141 -0.00139 2.09278 A8 2.12044 -0.00024 0.00000 -0.00410 -0.00419 2.11624 A9 2.00338 -0.00003 0.00000 -0.00045 -0.00052 2.00286 A10 2.09279 0.00010 0.00000 0.00215 0.00218 2.09498 A11 2.11564 -0.00014 0.00000 0.00115 0.00109 2.11673 A12 2.00071 0.00009 0.00000 0.00070 0.00067 2.00138 A13 2.09213 0.00022 0.00000 0.00155 0.00165 2.09378 A14 2.09317 -0.00010 0.00000 0.00301 0.00306 2.09624 A15 1.70411 0.00016 0.00000 0.02320 0.02285 1.72696 A16 2.01005 -0.00004 0.00000 0.00278 0.00252 2.01257 A17 1.30479 -0.00021 0.00000 -0.02258 -0.02246 1.28233 A18 2.07180 -0.00009 0.00000 -0.02080 -0.02067 2.05112 A19 2.09650 0.00007 0.00000 -0.00260 -0.00256 2.09394 A20 2.09208 0.00012 0.00000 0.00141 0.00152 2.09360 A21 1.73889 0.00000 0.00000 -0.02130 -0.02166 1.71723 A22 2.01696 -0.00026 0.00000 -0.00530 -0.00552 2.01143 A23 2.04375 -0.00001 0.00000 0.01740 0.01754 2.06128 A24 1.26835 0.00019 0.00000 0.02365 0.02380 1.29216 A25 1.11998 -0.00014 0.00000 -0.01739 -0.01730 1.10269 A26 1.09632 0.00018 0.00000 0.01277 0.01286 1.10918 D1 0.01275 -0.00026 0.00000 -0.01240 -0.01242 0.00034 D2 2.97280 -0.00028 0.00000 -0.00527 -0.00534 2.96745 D3 -2.96516 0.00001 0.00000 0.00217 0.00223 -2.96292 D4 -0.00511 -0.00001 0.00000 0.00931 0.00931 0.00419 D5 -0.03416 0.00035 0.00000 0.02391 0.02386 -0.01031 D6 2.70757 0.00005 0.00000 0.00633 0.00629 2.71386 D7 2.94169 0.00008 0.00000 0.00929 0.00917 2.95086 D8 -0.59976 -0.00022 0.00000 -0.00829 -0.00839 -0.60816 D9 -2.95939 0.00014 0.00000 0.00686 0.00698 -2.95240 D10 0.60769 -0.00003 0.00000 -0.00423 -0.00413 0.60356 D11 -0.00187 0.00015 0.00000 0.01466 0.01470 0.01283 D12 -2.71798 -0.00001 0.00000 0.00357 0.00358 -2.71440 D13 1.74650 0.00000 0.00000 0.00552 0.00531 1.75181 D14 -1.77560 -0.00024 0.00000 -0.01137 -0.01154 -1.78714 D15 -1.75350 0.00011 0.00000 0.00491 0.00510 -1.74840 D16 1.79265 -0.00006 0.00000 -0.00596 -0.00580 1.78685 D17 2.66031 0.00021 0.00000 0.04663 0.04673 2.70704 D18 -0.05001 0.00046 0.00000 0.06500 0.06499 0.01498 D19 -1.36717 0.00024 0.00000 0.04938 0.04948 -1.31768 D20 -0.02237 0.00001 0.00000 0.02786 0.02786 0.00549 D21 -2.73269 0.00026 0.00000 0.04622 0.04613 -2.68656 D22 2.23334 0.00004 0.00000 0.03060 0.03062 2.26396 D23 -2.28297 0.00005 0.00000 0.03356 0.03355 -2.24941 D24 1.28990 0.00030 0.00000 0.05193 0.05182 1.34172 D25 -0.02726 0.00008 0.00000 0.03631 0.03631 0.00905 D26 2.07289 -0.00011 0.00000 -0.04194 -0.04212 2.03077 D27 -2.13396 0.00008 0.00000 -0.04589 -0.04622 -2.18017 D28 -0.20204 -0.00006 0.00000 -0.05185 -0.05162 -0.25366 D29 -2.00617 -0.00007 0.00000 -0.04391 -0.04374 -2.04991 D30 0.28357 0.00001 0.00000 -0.05324 -0.05342 0.23015 D31 2.20992 -0.00020 0.00000 -0.05155 -0.05124 2.15867 Item Value Threshold Converged? Maximum Force 0.001192 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.092820 0.001800 NO RMS Displacement 0.030539 0.001200 NO Predicted change in Energy=-7.929237D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662021 0.120089 1.165951 2 1 0 1.198583 0.325127 2.106167 3 6 0 -0.734417 0.077329 1.192959 4 1 0 -1.246821 0.250462 2.152865 5 6 0 1.354529 0.120659 -0.029019 6 1 0 2.432378 0.334578 -0.037551 7 6 0 -1.471382 0.029173 0.025831 8 1 0 -2.559956 0.175060 0.056406 9 6 0 -0.817870 1.837906 -0.868493 10 6 0 0.563557 1.885604 -0.882002 11 1 0 -1.367993 1.586263 -1.787358 12 1 0 1.099134 2.504167 -0.147306 13 1 0 -1.382593 2.421604 -0.127480 14 1 0 1.111057 1.685694 -1.815195 15 1 0 0.989611 -0.444035 -0.901005 16 1 0 -1.105183 -0.512920 -0.859324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101792 0.000000 3 C 1.397353 2.152171 0.000000 4 H 2.152829 2.446989 1.101795 0.000000 5 C 1.381131 2.150616 2.420497 3.397718 0.000000 6 H 2.151416 2.473433 3.407187 4.282699 1.098906 7 C 2.420650 3.397660 1.381167 2.150272 2.827923 8 H 3.408114 4.283766 2.152648 2.474904 3.915794 9 C 3.046298 3.899126 2.712228 3.439852 2.893608 10 C 2.705707 3.430379 3.043034 3.893787 2.113822 11 H 3.872035 4.830871 3.400087 4.162260 3.556947 12 H 2.756726 3.136279 3.323817 3.984153 2.400068 13 H 3.339219 4.005854 2.767547 3.151550 3.577132 14 H 3.397056 4.151613 3.878351 4.833734 2.387265 15 H 2.167455 3.111008 2.762025 3.848387 1.101092 16 H 2.761422 3.847571 2.167425 3.110643 2.672267 6 7 8 9 10 6 H 0.000000 7 C 3.916201 0.000000 8 H 4.995765 1.098732 0.000000 9 C 3.676216 2.120945 2.579798 0.000000 10 C 2.571239 2.900254 3.682785 1.382316 0.000000 11 H 4.367077 2.392253 2.609930 1.100124 2.154103 12 H 2.548862 3.572551 4.342255 2.153815 1.099655 13 H 4.349456 2.398982 2.543022 1.099416 2.155017 14 H 2.594498 3.578049 4.388763 2.154106 1.100260 15 H 1.852935 2.671973 3.728182 2.911236 2.368354 16 H 3.729330 1.100667 1.851551 2.368336 2.922007 11 12 13 14 15 11 H 0.000000 12 H 3.101457 0.000000 13 H 1.858279 2.483179 0.000000 14 H 2.481200 1.857928 3.099716 0.000000 15 H 3.235124 3.044988 3.799682 2.320827 0.000000 16 H 2.310170 3.803787 3.037101 3.264861 2.096341 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 1.243706 0.717047 0.284024 2 1 0 1.824499 1.252483 1.052094 3 6 0 1.264203 -0.680148 0.288652 4 1 0 1.859801 -1.194238 1.059967 5 6 0 0.360569 1.416694 -0.514779 6 1 0 0.234454 2.499286 -0.374478 7 6 0 0.405467 -1.410866 -0.508999 8 1 0 0.310174 -2.495896 -0.364635 9 6 0 -1.447560 -0.709742 0.248050 10 6 0 -1.461491 0.672480 0.256252 11 1 0 -1.981811 -1.259957 -0.540690 12 1 0 -1.308158 1.217867 1.198740 13 1 0 -1.288531 -1.265187 1.183415 14 1 0 -2.018649 1.220866 -0.517969 15 1 0 0.072051 1.044019 -1.509904 16 1 0 0.106806 -1.052030 -1.505746 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3783946 3.8643977 2.4567512 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2353404324 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999710 0.001182 0.000226 -0.024069 Ang= 2.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111662757163 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 1.0052 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 -0.000743968 0.000069011 0.001221399 2 1 -0.000037495 0.000011418 0.000112901 3 6 0.000304505 -0.000234006 0.000704894 4 1 0.000130982 0.000064816 0.000133638 5 6 0.000612187 -0.000117095 -0.001160933 6 1 0.000122335 -0.000052860 -0.000120139 7 6 -0.000322856 0.000010983 -0.000902446 8 1 -0.000108844 0.000115490 0.000026001 9 6 -0.001089862 -0.000470074 0.000133636 10 6 0.000956472 0.000132532 -0.000068548 11 1 -0.000085864 0.000193389 -0.000104264 12 1 0.000043612 0.000188534 -0.000024086 13 1 -0.000007379 0.000148078 0.000057487 14 1 0.000071365 -0.000093955 -0.000044263 15 1 0.000059264 0.000112133 0.000090959 16 1 0.000095546 -0.000078395 -0.000056237 ------------------------------------------------------------------- Cartesian Forces: Max 0.001221399 RMS 0.000408308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001471910 RMS 0.000258405 Search for a saddle point. Step number 32 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 17 19 20 22 23 24 25 26 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21000 0.00370 0.01331 0.01692 0.01758 Eigenvalues --- 0.01942 0.02057 0.02270 0.02599 0.02688 Eigenvalues --- 0.03411 0.03667 0.04195 0.04919 0.05684 Eigenvalues --- 0.06762 0.07164 0.08799 0.10124 0.10507 Eigenvalues --- 0.10607 0.10812 0.11489 0.12061 0.14064 Eigenvalues --- 0.14768 0.20790 0.27537 0.36071 0.36564 Eigenvalues --- 0.36642 0.37474 0.38941 0.40131 0.40317 Eigenvalues --- 0.40946 0.41348 0.41731 0.57520 0.59841 Eigenvalues --- 0.61558 0.94594 Eigenvectors required to have negative eigenvalues: A26 A25 R13 R16 R10 1 0.41166 0.40237 0.27916 0.24725 -0.24534 D10 D8 D16 D12 R5 1 -0.23253 0.20204 -0.19116 -0.17719 -0.17635 RFO step: Lambda0=1.519041640D-06 Lambda=-1.88205806D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00687466 RMS(Int)= 0.00002602 Iteration 2 RMS(Cart)= 0.00003043 RMS(Int)= 0.00000667 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08209 0.00008 0.00000 0.00008 0.00008 2.08217 R2 2.64061 -0.00001 0.00000 0.00014 0.00015 2.64076 R3 2.60996 0.00147 0.00000 0.00169 0.00169 2.61165 R4 2.08209 0.00007 0.00000 0.00010 0.00010 2.08219 R5 2.61003 0.00100 0.00000 0.00127 0.00127 2.61130 R6 2.07663 0.00011 0.00000 0.00005 0.00005 2.07668 R7 2.08076 -0.00013 0.00000 -0.00075 -0.00075 2.08001 R8 2.07630 0.00012 0.00000 0.00035 0.00035 2.07665 R9 2.07996 0.00007 0.00000 0.00022 0.00022 2.08018 R10 2.61220 0.00110 0.00000 0.00125 0.00125 2.61344 R11 2.07893 0.00009 0.00000 0.00024 0.00024 2.07917 R12 2.07760 0.00012 0.00000 0.00044 0.00044 2.07803 R13 4.47551 0.00000 0.00000 0.00030 0.00030 4.47580 R14 2.07805 0.00011 0.00000 -0.00007 -0.00007 2.07798 R15 2.07919 0.00009 0.00000 -0.00004 -0.00004 2.07915 R16 4.47554 0.00009 0.00000 -0.00114 -0.00114 4.47440 A1 2.06675 -0.00006 0.00000 -0.00034 -0.00034 2.06641 A2 2.08756 0.00011 0.00000 0.00079 0.00079 2.08835 A3 2.11509 -0.00005 0.00000 -0.00024 -0.00024 2.11485 A4 2.06779 -0.00021 0.00000 -0.00174 -0.00174 2.06605 A5 2.11527 0.00003 0.00000 -0.00026 -0.00027 2.11500 A6 2.08695 0.00017 0.00000 0.00165 0.00164 2.08859 A7 2.09278 0.00017 0.00000 0.00177 0.00177 2.09455 A8 2.11624 -0.00007 0.00000 0.00016 0.00016 2.11640 A9 2.00286 -0.00009 0.00000 -0.00092 -0.00092 2.00194 A10 2.09498 -0.00006 0.00000 -0.00113 -0.00113 2.09384 A11 2.11673 -0.00003 0.00000 0.00025 0.00025 2.11698 A12 2.00138 0.00007 0.00000 0.00181 0.00180 2.00319 A13 2.09378 0.00002 0.00000 0.00026 0.00026 2.09404 A14 2.09624 -0.00006 0.00000 -0.00209 -0.00208 2.09415 A15 1.72696 0.00001 0.00000 -0.00521 -0.00523 1.72173 A16 2.01257 -0.00001 0.00000 -0.00011 -0.00013 2.01243 A17 1.28233 0.00004 0.00000 0.00449 0.00450 1.28683 A18 2.05112 0.00010 0.00000 0.00651 0.00652 2.05764 A19 2.09394 -0.00003 0.00000 0.00087 0.00088 2.09482 A20 2.09360 0.00004 0.00000 0.00025 0.00026 2.09385 A21 1.71723 -0.00002 0.00000 0.00437 0.00435 1.72159 A22 2.01143 -0.00002 0.00000 0.00046 0.00044 2.01188 A23 2.06128 0.00005 0.00000 -0.00387 -0.00386 2.05743 A24 1.29216 0.00000 0.00000 -0.00500 -0.00500 1.28716 A25 1.10269 0.00024 0.00000 0.00528 0.00529 1.10797 A26 1.10918 0.00005 0.00000 -0.00102 -0.00102 1.10816 D1 0.00034 0.00005 0.00000 0.00033 0.00033 0.00067 D2 2.96745 0.00003 0.00000 -0.00187 -0.00188 2.96558 D3 -2.96292 0.00003 0.00000 -0.00109 -0.00109 -2.96401 D4 0.00419 0.00001 0.00000 -0.00329 -0.00329 0.00090 D5 -0.01031 0.00005 0.00000 -0.00006 -0.00006 -0.01037 D6 2.71386 0.00003 0.00000 0.00255 0.00255 2.71641 D7 2.95086 0.00005 0.00000 0.00126 0.00126 2.95212 D8 -0.60816 0.00004 0.00000 0.00387 0.00387 -0.60429 D9 -2.95240 0.00004 0.00000 0.00286 0.00287 -2.94954 D10 0.60356 0.00007 0.00000 -0.00014 -0.00014 0.60342 D11 0.01283 -0.00002 0.00000 0.00030 0.00030 0.01312 D12 -2.71440 0.00001 0.00000 -0.00270 -0.00270 -2.71710 D13 1.75181 -0.00003 0.00000 -0.00180 -0.00181 1.75000 D14 -1.78714 0.00002 0.00000 0.00128 0.00127 -1.78588 D15 -1.74840 -0.00021 0.00000 -0.00127 -0.00126 -1.74967 D16 1.78685 -0.00015 0.00000 -0.00349 -0.00348 1.78336 D17 2.70704 -0.00014 0.00000 -0.01014 -0.01013 2.69691 D18 0.01498 -0.00011 0.00000 -0.01425 -0.01425 0.00074 D19 -1.31768 -0.00010 0.00000 -0.01091 -0.01091 -1.32859 D20 0.00549 0.00001 0.00000 -0.00509 -0.00509 0.00040 D21 -2.68656 0.00003 0.00000 -0.00920 -0.00921 -2.69577 D22 2.26396 0.00004 0.00000 -0.00587 -0.00587 2.25809 D23 -2.24941 -0.00009 0.00000 -0.00784 -0.00784 -2.25725 D24 1.34172 -0.00007 0.00000 -0.01195 -0.01195 1.32976 D25 0.00905 -0.00006 0.00000 -0.00861 -0.00861 0.00044 D26 2.03077 0.00003 0.00000 0.00879 0.00878 2.03955 D27 -2.18017 0.00005 0.00000 0.01045 0.01043 -2.16974 D28 -0.25366 0.00004 0.00000 0.01152 0.01154 -0.24213 D29 -2.04991 0.00006 0.00000 0.00892 0.00893 -2.04097 D30 0.23015 0.00003 0.00000 0.01118 0.01117 0.24132 D31 2.15867 0.00000 0.00000 0.00979 0.00980 2.16848 Item Value Threshold Converged? Maximum Force 0.001472 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.022189 0.001800 NO RMS Displacement 0.006875 0.001200 NO Predicted change in Energy=-8.665639D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661054 0.119988 1.169203 2 1 0 1.194369 0.325882 2.111130 3 6 0 -0.735446 0.074588 1.192413 4 1 0 -1.249119 0.247119 2.151812 5 6 0 1.357020 0.120415 -0.024791 6 1 0 2.434767 0.335000 -0.032673 7 6 0 -1.469267 0.027473 0.022469 8 1 0 -2.557978 0.174130 0.051079 9 6 0 -0.820140 1.839970 -0.865084 10 6 0 0.561916 1.885138 -0.887428 11 1 0 -1.377104 1.594922 -1.781760 12 1 0 1.103999 2.505438 -0.159048 13 1 0 -1.377152 2.424893 -0.118873 14 1 0 1.103590 1.676656 -1.822123 15 1 0 0.993755 -0.442875 -0.897875 16 1 0 -1.099607 -0.511976 -0.863008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101837 0.000000 3 C 1.397430 2.152063 0.000000 4 H 2.151847 2.445096 1.101849 0.000000 5 C 1.382024 2.151937 2.421177 3.397884 0.000000 6 H 2.153321 2.476804 3.408650 4.283773 1.098930 7 C 2.421121 3.398016 1.381841 2.151932 2.828210 8 H 3.408122 4.283333 2.152713 2.476189 3.916101 9 C 3.048048 3.899816 2.712387 3.438438 2.898791 10 C 2.712068 3.438404 3.047454 3.898709 2.119098 11 H 3.877847 4.835031 3.401301 4.160040 3.568830 12 H 2.766011 3.148386 3.334521 3.997154 2.402161 13 H 3.335567 3.998935 2.766802 3.148826 3.577033 14 H 3.401041 4.159724 3.877641 4.834353 2.390923 15 H 2.168021 3.112128 2.761740 3.848008 1.100696 16 H 2.762098 3.848354 2.168277 3.112509 2.671618 6 7 8 9 10 6 H 0.000000 7 C 3.916516 0.000000 8 H 4.996037 1.098916 0.000000 9 C 3.681340 2.119967 2.575744 0.000000 10 C 2.577033 2.899058 3.679957 1.382975 0.000000 11 H 4.379163 2.391784 2.602385 1.100251 2.154961 12 H 2.549061 3.577003 4.346173 2.154912 1.099619 13 H 4.348081 2.403349 2.547384 1.099648 2.154529 14 H 2.602730 3.569582 4.378760 2.154839 1.100241 15 H 1.852074 2.671093 3.727736 2.915935 2.367750 16 H 3.728086 1.100783 1.852874 2.368493 2.916747 11 12 13 14 15 11 H 0.000000 12 H 3.101307 0.000000 13 H 1.858505 2.482783 0.000000 14 H 2.482368 1.858144 3.100806 0.000000 15 H 3.248822 3.041474 3.801596 2.314888 0.000000 16 H 2.315195 3.802134 3.042362 3.250244 2.094792 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 1.255999 0.698192 0.286376 2 1 0 1.844973 1.221971 1.056317 3 6 0 1.255259 -0.699238 0.286534 4 1 0 1.843284 -1.223124 1.057146 5 6 0 0.384060 1.413911 -0.512035 6 1 0 0.273584 2.498118 -0.370830 7 6 0 0.383476 -1.414299 -0.512320 8 1 0 0.270560 -2.497918 -0.368671 9 6 0 -1.456894 -0.690915 0.251890 10 6 0 -1.455848 0.692060 0.252325 11 1 0 -2.001884 -1.240044 -0.530412 12 1 0 -1.300432 1.241860 1.191861 13 1 0 -1.302623 -1.240922 1.191528 14 1 0 -2.000635 1.242324 -0.529305 15 1 0 0.088613 1.047133 -1.506880 16 1 0 0.088249 -1.047659 -1.507378 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3772710 3.8564025 2.4534058 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1930314565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.000338 0.000049 0.007192 Ang= -0.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111655268854 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 1.0052 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 0.000179323 0.000025132 -0.000220505 2 1 0.000010238 0.000007195 -0.000018601 3 6 -0.000020487 -0.000026340 -0.000071409 4 1 -0.000037320 -0.000004591 -0.000027076 5 6 0.000008060 -0.000055022 0.000173834 6 1 -0.000036920 0.000051520 0.000035493 7 6 -0.000087293 0.000198440 0.000023405 8 1 -0.000005198 -0.000099109 -0.000029549 9 6 0.000174090 0.000049328 0.000028343 10 6 -0.000083966 0.000037954 -0.000054387 11 1 -0.000009272 -0.000007073 0.000060259 12 1 -0.000014236 -0.000005053 0.000019446 13 1 -0.000035282 -0.000073419 -0.000005594 14 1 0.000021793 -0.000021552 0.000016743 15 1 -0.000055252 -0.000057255 -0.000012869 16 1 -0.000008279 -0.000020156 0.000082467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220505 RMS 0.000073336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000239927 RMS 0.000048881 Search for a saddle point. Step number 33 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 17 19 20 22 23 24 25 26 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20767 0.00279 0.01369 0.01553 0.01760 Eigenvalues --- 0.01866 0.01947 0.02285 0.02633 0.03070 Eigenvalues --- 0.03385 0.03818 0.04269 0.04774 0.05685 Eigenvalues --- 0.06952 0.07192 0.08843 0.10122 0.10527 Eigenvalues --- 0.10615 0.10934 0.11625 0.11989 0.14053 Eigenvalues --- 0.14809 0.20796 0.27135 0.36073 0.36565 Eigenvalues --- 0.36643 0.37511 0.38930 0.40137 0.40316 Eigenvalues --- 0.40947 0.41348 0.41743 0.57870 0.60112 Eigenvalues --- 0.61806 0.94557 Eigenvectors required to have negative eigenvalues: A26 A25 R13 R16 R10 1 0.40493 0.39767 0.29368 0.25875 -0.24263 D10 D8 D17 D21 R5 1 -0.23017 0.21099 0.17688 -0.17617 -0.17398 RFO step: Lambda0=1.180942844D-10 Lambda=-1.37021379D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00133579 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08217 -0.00001 0.00000 0.00000 0.00000 2.08217 R2 2.64076 0.00010 0.00000 0.00010 0.00010 2.64087 R3 2.61165 -0.00024 0.00000 -0.00043 -0.00043 2.61122 R4 2.08219 -0.00001 0.00000 -0.00002 -0.00002 2.08217 R5 2.61130 -0.00008 0.00000 -0.00007 -0.00007 2.61123 R6 2.07668 -0.00003 0.00000 -0.00006 -0.00006 2.07661 R7 2.08001 0.00003 0.00000 0.00011 0.00011 2.08012 R8 2.07665 -0.00001 0.00000 -0.00006 -0.00006 2.07659 R9 2.08018 -0.00005 0.00000 -0.00001 -0.00001 2.08017 R10 2.61344 -0.00007 0.00000 -0.00020 -0.00020 2.61325 R11 2.07917 -0.00004 0.00000 -0.00005 -0.00005 2.07912 R12 2.07803 -0.00002 0.00000 -0.00003 -0.00003 2.07800 R13 4.47580 -0.00003 0.00000 0.00002 0.00002 4.47583 R14 2.07798 0.00000 0.00000 0.00001 0.00001 2.07799 R15 2.07915 0.00000 0.00000 -0.00004 -0.00004 2.07911 R16 4.47440 0.00002 0.00000 0.00152 0.00152 4.47592 A1 2.06641 0.00000 0.00000 -0.00006 -0.00006 2.06635 A2 2.08835 -0.00003 0.00000 -0.00011 -0.00011 2.08824 A3 2.11485 0.00003 0.00000 0.00020 0.00020 2.11505 A4 2.06605 0.00004 0.00000 0.00038 0.00038 2.06643 A5 2.11500 0.00003 0.00000 0.00000 0.00000 2.11500 A6 2.08859 -0.00006 0.00000 -0.00039 -0.00039 2.08820 A7 2.09455 -0.00004 0.00000 -0.00027 -0.00027 2.09428 A8 2.11640 0.00000 0.00000 -0.00011 -0.00011 2.11629 A9 2.00194 0.00005 0.00000 0.00076 0.00076 2.00271 A10 2.09384 0.00008 0.00000 0.00069 0.00069 2.09454 A11 2.11698 -0.00005 0.00000 -0.00081 -0.00081 2.11618 A12 2.00319 -0.00005 0.00000 -0.00065 -0.00065 2.00254 A13 2.09404 0.00000 0.00000 0.00025 0.00025 2.09429 A14 2.09415 0.00005 0.00000 0.00066 0.00066 2.09481 A15 1.72173 0.00005 0.00000 -0.00076 -0.00076 1.72097 A16 2.01243 -0.00004 0.00000 -0.00062 -0.00062 2.01182 A17 1.28683 -0.00003 0.00000 0.00054 0.00054 1.28737 A18 2.05764 -0.00007 0.00000 -0.00042 -0.00042 2.05722 A19 2.09482 -0.00001 0.00000 -0.00010 -0.00010 2.09472 A20 2.09385 0.00002 0.00000 0.00025 0.00025 2.09411 A21 1.72159 0.00000 0.00000 0.00066 0.00066 1.72225 A22 2.01188 0.00000 0.00000 0.00009 0.00009 2.01196 A23 2.05743 0.00000 0.00000 -0.00075 -0.00075 2.05668 A24 1.28716 -0.00001 0.00000 -0.00046 -0.00046 1.28670 A25 1.10797 -0.00008 0.00000 -0.00051 -0.00051 1.10747 A26 1.10816 -0.00008 0.00000 -0.00073 -0.00073 1.10744 D1 0.00067 -0.00001 0.00000 -0.00090 -0.00090 -0.00023 D2 2.96558 -0.00003 0.00000 -0.00105 -0.00105 2.96453 D3 -2.96401 0.00000 0.00000 -0.00107 -0.00107 -2.96508 D4 0.00090 -0.00002 0.00000 -0.00121 -0.00121 -0.00031 D5 -0.01037 -0.00004 0.00000 -0.00148 -0.00148 -0.01185 D6 2.71641 0.00001 0.00000 -0.00022 -0.00022 2.71619 D7 2.95212 -0.00005 0.00000 -0.00131 -0.00131 2.95080 D8 -0.60429 0.00000 0.00000 -0.00005 -0.00005 -0.60434 D9 -2.94954 -0.00003 0.00000 -0.00176 -0.00176 -2.95130 D10 0.60342 0.00003 0.00000 0.00054 0.00054 0.60397 D11 0.01312 -0.00003 0.00000 -0.00183 -0.00183 0.01129 D12 -2.71710 0.00002 0.00000 0.00047 0.00047 -2.71663 D13 1.75000 -0.00005 0.00000 -0.00011 -0.00011 1.74989 D14 -1.78588 -0.00002 0.00000 0.00087 0.00087 -1.78501 D15 -1.74967 0.00008 0.00000 0.00017 0.00017 -1.74949 D16 1.78336 0.00011 0.00000 0.00206 0.00206 1.78542 D17 2.69691 0.00002 0.00000 -0.00108 -0.00108 2.69582 D18 0.00074 0.00000 0.00000 -0.00173 -0.00173 -0.00099 D19 -1.32859 0.00001 0.00000 -0.00157 -0.00157 -1.33016 D20 0.00040 -0.00001 0.00000 -0.00167 -0.00167 -0.00127 D21 -2.69577 -0.00003 0.00000 -0.00232 -0.00232 -2.69809 D22 2.25809 -0.00002 0.00000 -0.00216 -0.00216 2.25593 D23 -2.25725 0.00001 0.00000 -0.00088 -0.00088 -2.25814 D24 1.32976 -0.00001 0.00000 -0.00153 -0.00153 1.32823 D25 0.00044 0.00000 0.00000 -0.00137 -0.00137 -0.00094 D26 2.03955 0.00006 0.00000 0.00225 0.00225 2.04181 D27 -2.16974 0.00005 0.00000 0.00271 0.00271 -2.16703 D28 -0.24213 0.00000 0.00000 0.00230 0.00230 -0.23983 D29 -2.04097 0.00000 0.00000 0.00138 0.00138 -2.03960 D30 0.24132 -0.00002 0.00000 0.00131 0.00131 0.24263 D31 2.16848 -0.00003 0.00000 0.00128 0.00128 2.16976 Item Value Threshold Converged? Maximum Force 0.000240 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.004508 0.001800 NO RMS Displacement 0.001336 0.001200 NO Predicted change in Energy=-6.850460D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660853 0.120561 1.168923 2 1 0 1.193874 0.327223 2.110851 3 6 0 -0.735696 0.074849 1.191888 4 1 0 -1.249931 0.247000 2.151040 5 6 0 1.357191 0.120158 -0.024594 6 1 0 2.434607 0.336239 -0.032065 7 6 0 -1.469294 0.028009 0.021836 8 1 0 -2.558257 0.172681 0.049763 9 6 0 -0.819849 1.840327 -0.863966 10 6 0 0.562101 1.884714 -0.887965 11 1 0 -1.378300 1.596433 -1.780010 12 1 0 1.105309 2.504896 -0.160317 13 1 0 -1.376203 2.424226 -0.116488 14 1 0 1.102796 1.675179 -1.822964 15 1 0 0.994327 -0.444049 -0.897322 16 1 0 -1.098872 -0.511685 -0.863165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101838 0.000000 3 C 1.397486 2.152074 0.000000 4 H 2.152124 2.445451 1.101838 0.000000 5 C 1.381799 2.151667 2.421169 3.398023 0.000000 6 H 2.152927 2.476205 3.408403 4.283659 1.098896 7 C 2.421137 3.397937 1.381805 2.151648 2.828368 8 H 3.408505 4.283743 2.153080 2.476411 3.916506 9 C 3.046754 3.897961 2.711186 3.437139 2.898798 10 C 2.711600 3.437705 3.047241 3.898861 2.119253 11 H 3.877183 4.833815 3.400050 4.158197 3.569844 12 H 2.765768 3.147746 3.335099 3.998452 2.401841 13 H 3.332979 3.995467 2.764357 3.146099 3.576118 14 H 3.400520 4.159349 3.876912 4.834018 2.391013 15 H 2.167801 3.111878 2.761709 3.847955 1.100752 16 H 2.761477 3.847756 2.167756 3.111890 2.671081 6 7 8 9 10 6 H 0.000000 7 C 3.916421 0.000000 8 H 4.996213 1.098886 0.000000 9 C 3.680465 2.119179 2.576433 0.000000 10 C 2.576163 2.898561 3.680629 1.382871 0.000000 11 H 4.379687 2.390582 2.601430 1.100222 2.154995 12 H 2.546871 3.577252 4.347997 2.154764 1.099624 13 H 4.346158 2.402011 2.548401 1.099632 2.154826 14 H 2.602652 3.568207 4.378118 2.154882 1.100217 15 H 1.852546 2.671538 3.728026 2.917314 2.368553 16 H 3.727624 1.100776 1.852457 2.368505 2.915849 11 12 13 14 15 11 H 0.000000 12 H 3.101132 0.000000 13 H 1.858104 2.483210 0.000000 14 H 2.482717 1.858180 3.101382 0.000000 15 H 3.251471 3.041672 3.802120 2.315104 0.000000 16 H 2.315782 3.801601 3.042041 3.248220 2.094570 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 1.254864 0.699123 0.286755 2 1 0 1.842774 1.223104 1.057373 3 6 0 1.255434 -0.698362 0.286387 4 1 0 1.843926 -1.222346 1.056558 5 6 0 0.383249 1.414449 -0.511973 6 1 0 0.271068 2.498251 -0.369278 7 6 0 0.384122 -1.413918 -0.512475 8 1 0 0.272985 -2.497961 -0.370874 9 6 0 -1.455536 -0.692022 0.252671 10 6 0 -1.456495 0.690848 0.251556 11 1 0 -2.000292 -1.243039 -0.528424 12 1 0 -1.302098 1.241836 1.190570 13 1 0 -1.299185 -1.241371 1.192331 14 1 0 -2.001291 1.239676 -0.531044 15 1 0 0.089108 1.047857 -1.507335 16 1 0 0.089183 -1.046713 -1.507402 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3768119 3.8583124 2.4541376 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2010000768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000018 0.000028 -0.000416 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111654728171 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 1.0052 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 -0.000023587 -0.000013122 0.000046105 2 1 0.000000359 0.000007566 0.000002158 3 6 0.000005882 -0.000007291 0.000039056 4 1 0.000005053 0.000007027 0.000004200 5 6 0.000061905 0.000014328 -0.000036665 6 1 0.000005943 -0.000022093 -0.000004840 7 6 -0.000040560 -0.000028279 -0.000054028 8 1 -0.000000387 -0.000000242 0.000012938 9 6 -0.000040059 0.000007037 -0.000005860 10 6 0.000004374 0.000024453 -0.000007618 11 1 0.000005535 -0.000006298 -0.000007149 12 1 -0.000005230 0.000000870 0.000013282 13 1 0.000019111 0.000025903 -0.000001336 14 1 0.000006955 0.000009219 -0.000005261 15 1 -0.000004193 -0.000009561 0.000000283 16 1 -0.000001101 -0.000009517 0.000004735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061905 RMS 0.000020511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062606 RMS 0.000016324 Search for a saddle point. Step number 34 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 17 19 20 22 23 24 25 26 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20845 0.00327 0.01373 0.01679 0.01695 Eigenvalues --- 0.01870 0.02025 0.02370 0.02607 0.03165 Eigenvalues --- 0.03387 0.03831 0.04308 0.04935 0.05664 Eigenvalues --- 0.06920 0.07298 0.08862 0.10134 0.10531 Eigenvalues --- 0.10599 0.10911 0.11644 0.11968 0.13976 Eigenvalues --- 0.14827 0.20802 0.26515 0.36056 0.36570 Eigenvalues --- 0.36640 0.37521 0.38924 0.40128 0.40326 Eigenvalues --- 0.40948 0.41329 0.41729 0.58170 0.60323 Eigenvalues --- 0.62057 0.94686 Eigenvectors required to have negative eigenvalues: A26 A25 R13 R16 R10 1 0.41081 0.39945 0.27098 0.25802 -0.24098 D10 D8 D21 D12 D16 1 -0.23437 0.20941 -0.18142 -0.17757 -0.17501 RFO step: Lambda0=3.860576317D-09 Lambda=-1.31080541D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00069480 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 R2 2.64087 0.00002 0.00000 -0.00002 -0.00002 2.64085 R3 2.61122 0.00006 0.00000 0.00010 0.00010 2.61132 R4 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 R5 2.61123 0.00006 0.00000 0.00008 0.00008 2.61131 R6 2.07661 0.00000 0.00000 0.00000 0.00000 2.07661 R7 2.08012 0.00000 0.00000 0.00000 0.00000 2.08012 R8 2.07659 0.00000 0.00000 0.00001 0.00001 2.07660 R9 2.08017 -0.00001 0.00000 -0.00002 -0.00002 2.08015 R10 2.61325 0.00002 0.00000 0.00005 0.00005 2.61330 R11 2.07912 0.00000 0.00000 0.00000 0.00000 2.07912 R12 2.07800 0.00000 0.00000 0.00000 0.00000 2.07801 R13 4.47583 0.00003 0.00000 0.00036 0.00036 4.47619 R14 2.07799 0.00001 0.00000 0.00002 0.00002 2.07801 R15 2.07911 0.00001 0.00000 0.00001 0.00001 2.07912 R16 4.47592 0.00003 0.00000 0.00016 0.00016 4.47608 A1 2.06635 -0.00001 0.00000 0.00002 0.00002 2.06637 A2 2.08824 -0.00001 0.00000 0.00001 0.00001 2.08825 A3 2.11505 0.00001 0.00000 -0.00006 -0.00006 2.11500 A4 2.06643 -0.00001 0.00000 -0.00005 -0.00005 2.06638 A5 2.11500 0.00001 0.00000 0.00000 0.00000 2.11500 A6 2.08820 0.00000 0.00000 0.00005 0.00005 2.08825 A7 2.09428 0.00002 0.00000 0.00005 0.00005 2.09433 A8 2.11629 -0.00002 0.00000 -0.00005 -0.00005 2.11624 A9 2.00271 0.00000 0.00000 -0.00008 -0.00008 2.00262 A10 2.09454 -0.00001 0.00000 -0.00013 -0.00013 2.09440 A11 2.11618 -0.00001 0.00000 0.00011 0.00011 2.11628 A12 2.00254 0.00002 0.00000 0.00003 0.00003 2.00257 A13 2.09429 0.00001 0.00000 -0.00006 -0.00006 2.09423 A14 2.09481 -0.00003 0.00000 -0.00013 -0.00013 2.09468 A15 1.72097 0.00001 0.00000 0.00050 0.00050 1.72147 A16 2.01182 0.00002 0.00000 0.00015 0.00015 2.01197 A17 1.28737 0.00000 0.00000 -0.00026 -0.00026 1.28711 A18 2.05722 0.00001 0.00000 -0.00020 -0.00020 2.05702 A19 2.09472 -0.00001 0.00000 -0.00012 -0.00012 2.09461 A20 2.09411 0.00001 0.00000 0.00005 0.00005 2.09416 A21 1.72225 0.00001 0.00000 -0.00056 -0.00056 1.72169 A22 2.01196 0.00000 0.00000 0.00003 0.00003 2.01199 A23 2.05668 0.00000 0.00000 0.00040 0.00040 2.05707 A24 1.28670 0.00000 0.00000 0.00038 0.00038 1.28708 A25 1.10747 0.00005 0.00000 -0.00007 -0.00007 1.10739 A26 1.10744 0.00004 0.00000 0.00001 0.00001 1.10744 D1 -0.00023 0.00000 0.00000 0.00020 0.00020 -0.00004 D2 2.96453 0.00001 0.00000 0.00017 0.00017 2.96470 D3 -2.96508 0.00000 0.00000 0.00035 0.00035 -2.96472 D4 -0.00031 0.00000 0.00000 0.00033 0.00033 0.00002 D5 -0.01185 0.00001 0.00000 0.00054 0.00054 -0.01132 D6 2.71619 0.00000 0.00000 0.00030 0.00030 2.71649 D7 2.95080 0.00002 0.00000 0.00038 0.00038 2.95118 D8 -0.60434 0.00001 0.00000 0.00014 0.00014 -0.60419 D9 -2.95130 0.00000 0.00000 0.00008 0.00008 -2.95122 D10 0.60397 0.00000 0.00000 0.00006 0.00006 0.60402 D11 0.01129 0.00000 0.00000 0.00005 0.00005 0.01134 D12 -2.71663 0.00000 0.00000 0.00002 0.00002 -2.71660 D13 1.74989 0.00000 0.00000 -0.00014 -0.00014 1.74975 D14 -1.78501 -0.00001 0.00000 -0.00033 -0.00033 -1.78534 D15 -1.74949 0.00000 0.00000 -0.00011 -0.00011 -1.74960 D16 1.78542 0.00000 0.00000 -0.00009 -0.00009 1.78533 D17 2.69582 0.00000 0.00000 0.00086 0.00086 2.69668 D18 -0.00099 0.00000 0.00000 0.00095 0.00095 -0.00004 D19 -1.33016 0.00000 0.00000 0.00082 0.00082 -1.32934 D20 -0.00127 0.00001 0.00000 0.00093 0.00093 -0.00034 D21 -2.69809 0.00001 0.00000 0.00102 0.00102 -2.69707 D22 2.25593 0.00001 0.00000 0.00089 0.00089 2.25682 D23 -2.25814 0.00000 0.00000 0.00084 0.00084 -2.25730 D24 1.32823 0.00001 0.00000 0.00093 0.00093 1.32916 D25 -0.00094 0.00000 0.00000 0.00080 0.00080 -0.00013 D26 2.04181 -0.00002 0.00000 -0.00095 -0.00095 2.04086 D27 -2.16703 -0.00001 0.00000 -0.00114 -0.00114 -2.16817 D28 -0.23983 0.00000 0.00000 -0.00107 -0.00107 -0.24089 D29 -2.03960 0.00000 0.00000 -0.00099 -0.00099 -2.04058 D30 0.24263 -0.00001 0.00000 -0.00135 -0.00135 0.24128 D31 2.16976 0.00000 0.00000 -0.00119 -0.00119 2.16857 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002139 0.001800 NO RMS Displacement 0.000695 0.001200 YES Predicted change in Energy=-6.360942D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660997 0.120442 1.168825 2 1 0 1.194232 0.327074 2.110637 3 6 0 -0.735547 0.074964 1.192028 4 1 0 -1.249554 0.247459 2.151241 5 6 0 1.357086 0.120027 -0.024897 6 1 0 2.434610 0.335566 -0.032614 7 6 0 -1.469361 0.027965 0.022069 8 1 0 -2.558285 0.172914 0.050270 9 6 0 -0.819863 1.840147 -0.864396 10 6 0 0.562116 1.884995 -0.887521 11 1 0 -1.377584 1.595703 -1.780739 12 1 0 1.104565 2.505050 -0.159185 13 1 0 -1.376778 2.424245 -0.117490 14 1 0 1.103507 1.676171 -1.822281 15 1 0 0.993811 -0.443950 -0.897607 16 1 0 -1.099294 -0.512011 -0.862896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101838 0.000000 3 C 1.397477 2.152080 0.000000 4 H 2.152087 2.445419 1.101838 0.000000 5 C 1.381851 2.151719 2.421167 3.397997 0.000000 6 H 2.153007 2.476315 3.408454 4.283696 1.098897 7 C 2.421162 3.397987 1.381845 2.151713 2.828336 8 H 3.408474 4.283720 2.153039 2.476371 3.916449 9 C 3.047018 3.898306 2.711431 3.437348 2.898738 10 C 2.711454 3.437389 3.047075 3.898429 2.119248 11 H 3.877130 4.833887 3.400324 4.158681 3.569177 12 H 2.765270 3.147017 3.334233 3.997082 2.402111 13 H 3.333863 3.996595 2.764983 3.146701 3.576592 14 H 3.400415 4.158862 3.877117 4.833941 2.390915 15 H 2.167820 3.111941 2.761616 3.847883 1.100754 16 H 2.761614 3.847886 2.167847 3.111976 2.671239 6 7 8 9 10 6 H 0.000000 7 C 3.916452 0.000000 8 H 4.996231 1.098891 0.000000 9 C 3.680655 2.119357 2.576507 0.000000 10 C 2.576398 2.898761 3.680703 1.382900 0.000000 11 H 4.379122 2.390887 2.602110 1.100223 2.154986 12 H 2.547882 3.576857 4.347321 2.154726 1.099633 13 H 4.347006 2.402125 2.548056 1.099633 2.154774 14 H 2.602299 3.569013 4.378921 2.154944 1.100221 15 H 1.852500 2.671277 3.727785 2.916782 2.368638 16 H 3.727765 1.100765 1.852471 2.368698 2.916595 11 12 13 14 15 11 H 0.000000 12 H 3.101196 0.000000 13 H 1.858193 2.483009 0.000000 14 H 2.482743 1.858206 3.101248 0.000000 15 H 3.250173 3.042061 3.801949 2.315592 0.000000 16 H 2.315672 3.801955 3.042075 3.249752 2.094500 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 1.254991 0.699012 0.286654 2 1 0 1.842911 1.223098 1.057194 3 6 0 1.255317 -0.698465 0.286622 4 1 0 1.843506 -1.222322 1.057113 5 6 0 0.383391 1.414258 -0.512250 6 1 0 0.271589 2.498175 -0.370132 7 6 0 0.384069 -1.414078 -0.512327 8 1 0 0.272743 -2.498055 -0.370340 9 6 0 -1.455887 -0.691769 0.252203 10 6 0 -1.456230 0.691131 0.252009 11 1 0 -2.000554 -1.241967 -0.529533 12 1 0 -1.301190 1.241318 1.191398 13 1 0 -1.300258 -1.241691 1.191649 14 1 0 -2.001157 1.240776 -0.529932 15 1 0 0.089067 1.047317 -1.507432 16 1 0 0.089441 -1.047183 -1.507449 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766999 3.8580624 2.4541030 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1995259065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000013 0.000016 0.000084 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111654654777 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 1.0052 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 0.000010807 0.000000564 -0.000007376 2 1 0.000001547 0.000001727 -0.000000596 3 6 -0.000014784 -0.000007930 -0.000009588 4 1 -0.000001092 0.000002280 -0.000000594 5 6 0.000036561 0.000000613 0.000009966 6 1 -0.000002176 -0.000005377 -0.000000629 7 6 -0.000031039 -0.000002626 -0.000000423 8 1 0.000000522 -0.000003325 0.000005229 9 6 0.000004301 0.000002048 -0.000003902 10 6 -0.000018016 0.000021510 -0.000008326 11 1 0.000000891 -0.000001095 0.000003169 12 1 -0.000000977 -0.000002740 0.000004267 13 1 0.000007869 0.000005793 -0.000000739 14 1 0.000004728 -0.000001347 0.000002676 15 1 -0.000005114 -0.000006499 -0.000000750 16 1 0.000005974 -0.000003595 0.000007616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036561 RMS 0.000009435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030040 RMS 0.000007858 Search for a saddle point. Step number 35 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 17 19 20 22 23 24 25 26 29 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20764 0.00362 0.01330 0.01581 0.01728 Eigenvalues --- 0.01820 0.01983 0.02365 0.02548 0.03196 Eigenvalues --- 0.03349 0.03845 0.04318 0.05006 0.05679 Eigenvalues --- 0.06926 0.07361 0.08847 0.10139 0.10528 Eigenvalues --- 0.10602 0.10899 0.11652 0.11978 0.13930 Eigenvalues --- 0.14864 0.20809 0.25774 0.36060 0.36572 Eigenvalues --- 0.36639 0.37564 0.38922 0.40128 0.40331 Eigenvalues --- 0.40948 0.41322 0.41721 0.58331 0.60536 Eigenvalues --- 0.62353 0.94700 Eigenvectors required to have negative eigenvalues: A26 A25 R13 R16 R10 1 0.40935 0.39542 0.27140 0.26875 -0.23928 D10 D8 D17 D12 D21 1 -0.23330 0.21026 0.18050 -0.17862 -0.17442 RFO step: Lambda0=3.858332057D-09 Lambda=-1.85117109D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015945 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08217 0.00000 0.00000 0.00001 0.00001 2.08218 R2 2.64085 0.00003 0.00000 0.00000 0.00000 2.64085 R3 2.61132 0.00000 0.00000 0.00001 0.00001 2.61133 R4 2.08217 0.00000 0.00000 0.00000 0.00000 2.08218 R5 2.61131 0.00000 0.00000 0.00002 0.00002 2.61133 R6 2.07661 0.00000 0.00000 -0.00002 -0.00002 2.07660 R7 2.08012 0.00000 0.00000 0.00001 0.00001 2.08013 R8 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R9 2.08015 0.00000 0.00000 -0.00001 -0.00001 2.08013 R10 2.61330 0.00000 0.00000 0.00002 0.00002 2.61332 R11 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R12 2.07801 0.00000 0.00000 0.00001 0.00001 2.07801 R13 4.47619 0.00001 0.00000 0.00003 0.00003 4.47622 R14 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R15 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R16 4.47608 0.00001 0.00000 0.00017 0.00017 4.47625 A1 2.06637 -0.00001 0.00000 0.00000 0.00000 2.06637 A2 2.08825 -0.00001 0.00000 -0.00004 -0.00004 2.08821 A3 2.11500 0.00001 0.00000 0.00004 0.00004 2.11504 A4 2.06638 -0.00001 0.00000 -0.00001 -0.00001 2.06637 A5 2.11500 0.00002 0.00000 0.00003 0.00003 2.11503 A6 2.08825 -0.00001 0.00000 -0.00003 -0.00003 2.08822 A7 2.09433 0.00001 0.00000 0.00005 0.00005 2.09438 A8 2.11624 -0.00001 0.00000 -0.00006 -0.00006 2.11619 A9 2.00262 0.00000 0.00000 0.00000 0.00000 2.00262 A10 2.09440 0.00000 0.00000 -0.00002 -0.00002 2.09438 A11 2.11628 -0.00001 0.00000 -0.00008 -0.00008 2.11620 A12 2.00257 0.00001 0.00000 0.00004 0.00004 2.00260 A13 2.09423 0.00001 0.00000 0.00001 0.00001 2.09424 A14 2.09468 -0.00001 0.00000 -0.00010 -0.00010 2.09458 A15 1.72147 0.00001 0.00000 0.00015 0.00015 1.72162 A16 2.01197 0.00000 0.00000 0.00002 0.00002 2.01199 A17 1.28711 0.00000 0.00000 -0.00002 -0.00002 1.28709 A18 2.05702 0.00000 0.00000 0.00004 0.00004 2.05706 A19 2.09461 -0.00001 0.00000 -0.00002 -0.00002 2.09458 A20 2.09416 0.00001 0.00000 0.00007 0.00007 2.09423 A21 1.72169 0.00001 0.00000 -0.00013 -0.00013 1.72156 A22 2.01199 0.00000 0.00000 -0.00001 -0.00001 2.01198 A23 2.05707 0.00000 0.00000 0.00005 0.00005 2.05712 A24 1.28708 -0.00001 0.00000 0.00004 0.00004 1.28712 A25 1.10739 0.00002 0.00000 -0.00004 -0.00004 1.10735 A26 1.10744 0.00002 0.00000 -0.00009 -0.00009 1.10735 D1 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00002 D2 2.96470 0.00000 0.00000 -0.00003 -0.00003 2.96467 D3 -2.96472 0.00000 0.00000 0.00001 0.00001 -2.96471 D4 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00002 D5 -0.01132 0.00000 0.00000 0.00009 0.00009 -0.01123 D6 2.71649 0.00000 0.00000 0.00007 0.00007 2.71656 D7 2.95118 0.00000 0.00000 0.00009 0.00009 2.95128 D8 -0.60419 0.00000 0.00000 0.00007 0.00007 -0.60412 D9 -2.95122 0.00000 0.00000 -0.00003 -0.00003 -2.95124 D10 0.60402 0.00000 0.00000 0.00015 0.00015 0.60418 D11 0.01134 0.00000 0.00000 -0.00007 -0.00007 0.01127 D12 -2.71660 0.00000 0.00000 0.00010 0.00010 -2.71650 D13 1.74975 -0.00001 0.00000 -0.00013 -0.00013 1.74962 D14 -1.78534 -0.00001 0.00000 -0.00013 -0.00013 -1.78548 D15 -1.74960 0.00001 0.00000 -0.00005 -0.00005 -1.74965 D16 1.78533 0.00001 0.00000 0.00012 0.00012 1.78546 D17 2.69668 0.00000 0.00000 0.00017 0.00017 2.69685 D18 -0.00004 0.00000 0.00000 0.00008 0.00008 0.00003 D19 -1.32934 0.00000 0.00000 0.00010 0.00010 -1.32924 D20 -0.00034 0.00000 0.00000 0.00035 0.00035 0.00001 D21 -2.69707 0.00000 0.00000 0.00026 0.00026 -2.69681 D22 2.25682 0.00000 0.00000 0.00029 0.00029 2.25711 D23 -2.25730 0.00000 0.00000 0.00023 0.00023 -2.25707 D24 1.32916 0.00000 0.00000 0.00014 0.00014 1.32930 D25 -0.00013 0.00000 0.00000 0.00017 0.00017 0.00003 D26 2.04086 0.00000 0.00000 -0.00014 -0.00014 2.04072 D27 -2.16817 0.00000 0.00000 -0.00017 -0.00017 -2.16835 D28 -0.24089 0.00000 0.00000 -0.00016 -0.00016 -0.24105 D29 -2.04058 0.00000 0.00000 -0.00023 -0.00023 -2.04082 D30 0.24128 0.00000 0.00000 -0.00034 -0.00034 0.24094 D31 2.16857 0.00000 0.00000 -0.00034 -0.00034 2.16823 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000544 0.001800 YES RMS Displacement 0.000159 0.001200 YES Predicted change in Energy=-7.326738D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3819 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1018 -DE/DX = 0.0 ! ! R5 R(3,7) 1.3818 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0989 -DE/DX = 0.0 ! ! R7 R(5,15) 1.1008 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0989 -DE/DX = 0.0 ! ! R9 R(7,16) 1.1008 -DE/DX = 0.0 ! ! R10 R(9,10) 1.3829 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1002 -DE/DX = 0.0 ! ! R12 R(9,13) 1.0996 -DE/DX = 0.0 ! ! R13 R(9,16) 2.3687 -DE/DX = 0.0 ! ! R14 R(10,12) 1.0996 -DE/DX = 0.0 ! ! R15 R(10,14) 1.1002 -DE/DX = 0.0 ! ! R16 R(10,15) 2.3686 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3944 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6478 -DE/DX = 0.0 ! ! A3 A(3,1,5) 121.1803 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.395 -DE/DX = 0.0 ! ! A5 A(1,3,7) 121.1804 -DE/DX = 0.0 ! ! A6 A(4,3,7) 119.6477 -DE/DX = 0.0 ! ! A7 A(1,5,6) 119.9965 -DE/DX = 0.0 ! ! A8 A(1,5,15) 121.2518 -DE/DX = 0.0 ! ! A9 A(6,5,15) 114.7418 -DE/DX = 0.0 ! ! A10 A(3,7,8) 120.0005 -DE/DX = 0.0 ! ! A11 A(3,7,16) 121.254 -DE/DX = 0.0 ! ! A12 A(8,7,16) 114.7386 -DE/DX = 0.0 ! ! A13 A(10,9,11) 119.9905 -DE/DX = 0.0 ! ! A14 A(10,9,13) 120.0166 -DE/DX = 0.0 ! ! A15 A(10,9,16) 98.633 -DE/DX = 0.0 ! ! A16 A(11,9,13) 115.2771 -DE/DX = 0.0 ! ! A17 A(11,9,16) 73.7459 -DE/DX = 0.0 ! ! A18 A(13,9,16) 117.8585 -DE/DX = 0.0 ! ! A19 A(9,10,12) 120.0121 -DE/DX = 0.0 ! ! A20 A(9,10,14) 119.9867 -DE/DX = 0.0 ! ! A21 A(9,10,15) 98.6453 -DE/DX = 0.0 ! ! A22 A(12,10,14) 115.2786 -DE/DX = 0.0 ! ! A23 A(12,10,15) 117.8617 -DE/DX = 0.0 ! ! A24 A(14,10,15) 73.7445 -DE/DX = 0.0 ! ! A25 A(5,15,10) 63.4489 -DE/DX = 0.0 ! ! A26 A(7,16,9) 63.4518 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.002 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) 169.865 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -169.866 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) 0.001 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -0.6485 -DE/DX = 0.0 ! ! D6 D(2,1,5,15) 155.6435 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) 169.0904 -DE/DX = 0.0 ! ! D8 D(3,1,5,15) -34.6177 -DE/DX = 0.0 ! ! D9 D(1,3,7,8) -169.0923 -DE/DX = 0.0 ! ! D10 D(1,3,7,16) 34.6081 -DE/DX = 0.0 ! ! D11 D(4,3,7,8) 0.6497 -DE/DX = 0.0 ! ! D12 D(4,3,7,16) -155.6499 -DE/DX = 0.0 ! ! D13 D(1,5,15,10) 100.253 -DE/DX = 0.0 ! ! D14 D(6,5,15,10) -102.2925 -DE/DX = 0.0 ! ! D15 D(3,7,16,9) -100.2446 -DE/DX = 0.0 ! ! D16 D(8,7,16,9) 102.2921 -DE/DX = 0.0 ! ! D17 D(11,9,10,12) 154.5086 -DE/DX = 0.0 ! ! D18 D(11,9,10,14) -0.0025 -DE/DX = 0.0 ! ! D19 D(11,9,10,15) -76.1655 -DE/DX = 0.0 ! ! D20 D(13,9,10,12) -0.0197 -DE/DX = 0.0 ! ! D21 D(13,9,10,14) -154.5308 -DE/DX = 0.0 ! ! D22 D(13,9,10,15) 129.3062 -DE/DX = 0.0 ! ! D23 D(16,9,10,12) -129.3336 -DE/DX = 0.0 ! ! D24 D(16,9,10,14) 76.1553 -DE/DX = 0.0 ! ! D25 D(16,9,10,15) -0.0077 -DE/DX = 0.0 ! ! D26 D(10,9,16,7) 116.9325 -DE/DX = 0.0 ! ! D27 D(11,9,16,7) -124.2272 -DE/DX = 0.0 ! ! D28 D(13,9,16,7) -13.8022 -DE/DX = 0.0 ! ! D29 D(9,10,15,5) -116.9169 -DE/DX = 0.0 ! ! D30 D(12,10,15,5) 13.8243 -DE/DX = 0.0 ! ! D31 D(14,10,15,5) 124.2499 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660997 0.120442 1.168825 2 1 0 1.194232 0.327074 2.110637 3 6 0 -0.735547 0.074964 1.192028 4 1 0 -1.249554 0.247459 2.151241 5 6 0 1.357086 0.120027 -0.024897 6 1 0 2.434610 0.335566 -0.032614 7 6 0 -1.469361 0.027965 0.022069 8 1 0 -2.558285 0.172914 0.050270 9 6 0 -0.819863 1.840147 -0.864396 10 6 0 0.562116 1.884995 -0.887521 11 1 0 -1.377584 1.595703 -1.780739 12 1 0 1.104565 2.505050 -0.159185 13 1 0 -1.376778 2.424245 -0.117490 14 1 0 1.103507 1.676171 -1.822281 15 1 0 0.993811 -0.443950 -0.897607 16 1 0 -1.099294 -0.512011 -0.862896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101838 0.000000 3 C 1.397477 2.152080 0.000000 4 H 2.152087 2.445419 1.101838 0.000000 5 C 1.381851 2.151719 2.421167 3.397997 0.000000 6 H 2.153007 2.476315 3.408454 4.283696 1.098897 7 C 2.421162 3.397987 1.381845 2.151713 2.828336 8 H 3.408474 4.283720 2.153039 2.476371 3.916449 9 C 3.047018 3.898306 2.711431 3.437348 2.898738 10 C 2.711454 3.437389 3.047075 3.898429 2.119248 11 H 3.877130 4.833887 3.400324 4.158681 3.569177 12 H 2.765270 3.147017 3.334233 3.997082 2.402111 13 H 3.333863 3.996595 2.764983 3.146701 3.576592 14 H 3.400415 4.158862 3.877117 4.833941 2.390915 15 H 2.167820 3.111941 2.761616 3.847883 1.100754 16 H 2.761614 3.847886 2.167847 3.111976 2.671239 6 7 8 9 10 6 H 0.000000 7 C 3.916452 0.000000 8 H 4.996231 1.098891 0.000000 9 C 3.680655 2.119357 2.576507 0.000000 10 C 2.576398 2.898761 3.680703 1.382900 0.000000 11 H 4.379122 2.390887 2.602110 1.100223 2.154986 12 H 2.547882 3.576857 4.347321 2.154726 1.099633 13 H 4.347006 2.402125 2.548056 1.099633 2.154774 14 H 2.602299 3.569013 4.378921 2.154944 1.100221 15 H 1.852500 2.671277 3.727785 2.916782 2.368638 16 H 3.727765 1.100765 1.852471 2.368698 2.916595 11 12 13 14 15 11 H 0.000000 12 H 3.101196 0.000000 13 H 1.858193 2.483009 0.000000 14 H 2.482743 1.858206 3.101248 0.000000 15 H 3.250173 3.042061 3.801949 2.315592 0.000000 16 H 2.315672 3.801955 3.042075 3.249752 2.094500 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 1.254991 0.699012 0.286654 2 1 0 1.842911 1.223098 1.057194 3 6 0 1.255317 -0.698465 0.286622 4 1 0 1.843506 -1.222322 1.057113 5 6 0 0.383391 1.414258 -0.512250 6 1 0 0.271589 2.498175 -0.370132 7 6 0 0.384069 -1.414078 -0.512327 8 1 0 0.272743 -2.498055 -0.370340 9 6 0 -1.455887 -0.691769 0.252203 10 6 0 -1.456230 0.691131 0.252009 11 1 0 -2.000554 -1.241967 -0.529533 12 1 0 -1.301190 1.241318 1.191398 13 1 0 -1.300258 -1.241691 1.191649 14 1 0 -2.001157 1.240776 -0.529932 15 1 0 0.089067 1.047317 -1.507432 16 1 0 0.089441 -1.047183 -1.507449 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766999 3.8580624 2.4541030 ********************************************************************** 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) Virtual (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 -- -1.36476 -1.17081 -1.10551 -0.89140 -0.80927 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53129 -0.51041 Alpha occ. eigenvalues -- -0.49730 -0.46891 -0.45568 -0.43860 -0.42476 Alpha occ. eigenvalues -- -0.32500 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03377 0.10687 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165127 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878532 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165100 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878531 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169141 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897626 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169171 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897623 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.212145 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.212137 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.895380 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891988 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.891987 0.000000 0.000000 0.000000 14 H 0.000000 0.895387 0.000000 0.000000 15 H 0.000000 0.000000 0.890062 0.000000 16 H 0.000000 0.000000 0.000000 0.890063 Mulliken charges: 1 1 C -0.165127 2 H 0.121468 3 C -0.165100 4 H 0.121469 5 C -0.169141 6 H 0.102374 7 C -0.169171 8 H 0.102377 9 C -0.212145 10 C -0.212137 11 H 0.104620 12 H 0.108012 13 H 0.108013 14 H 0.104613 15 H 0.109938 16 H 0.109937 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043659 3 C -0.043631 5 C 0.043171 7 C 0.043142 9 C 0.000488 10 C 0.000488 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5460 Y= -0.0002 Z= -0.1265 Tot= 0.5605 N-N= 1.421995259065D+02 E-N=-2.403666629051D+02 KE=-2.140088012476D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RAM1|ZDO|C6H10|YHL211|17-Mar-2014|0 ||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||Title Card Req uired||0,1|C,0.6609966934,0.1204421165,1.1688250294|H,1.1942316766,0.3 270741402,2.1106373546|C,-0.7355474539,0.074964445,1.1920277479|H,-1.2 495540153,0.2474587965,2.151241254|C,1.3570856767,0.120026579,-0.02489 6714|H,2.4346096668,0.3355659783,-0.0326141804|C,-1.4693610683,0.02796 456,0.0220685207|H,-2.5582849967,0.1729143945,0.0502703023|C,-0.819863 0705,1.8401471343,-0.8643961412|C,0.5621162479,1.8849951008,-0.8875213 134|H,-1.3775841396,1.5957027985,-1.7807393083|H,1.1045652884,2.505050 3248,-0.1591847861|H,-1.3767783271,2.4242447493,-0.1174900208|H,1.1035 069389,1.6761707776,-1.822280593|H,0.9938113473,-0.4439495709,-0.89760 65197|H,-1.0992943545,-0.5120107144,-0.8628956821||Version=EM64W-G09Re vD.01|State=1-A|HF=0.1116547|RMSD=5.034e-009|RMSF=9.435e-006|Dipole=-0 .0066469,0.1045478,-0.1940469|PG=C01 [X(C6H10)]||@ NOTHING RESEMBLES A NEW PHENOMENON AS MUCH AS A MISTAKE. -- ENRICO FERMI (?) Job cpu time: 0 days 0 hours 1 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 17 20:34:27 2014. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO 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=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry am1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6609966934,0.1204421165,1.1688250294 H,0,1.1942316766,0.3270741402,2.1106373546 C,0,-0.7355474539,0.074964445,1.1920277479 H,0,-1.2495540153,0.2474587965,2.151241254 C,0,1.3570856767,0.120026579,-0.024896714 H,0,2.4346096668,0.3355659783,-0.0326141804 C,0,-1.4693610683,0.02796456,0.0220685207 H,0,-2.5582849967,0.1729143945,0.0502703023 C,0,-0.8198630705,1.8401471343,-0.8643961412 C,0,0.5621162479,1.8849951008,-0.8875213134 H,0,-1.3775841396,1.5957027985,-1.7807393083 H,0,1.1045652884,2.5050503248,-0.1591847861 H,0,-1.3767783271,2.4242447493,-0.1174900208 H,0,1.1035069389,1.6761707776,-1.822280593 H,0,0.9938113473,-0.4439495709,-0.8976065197 H,0,-1.0992943545,-0.5120107144,-0.8628956821 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3975 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3819 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1018 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.3818 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0989 calculate D2E/DX2 analytically ! ! R7 R(5,15) 1.1008 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0989 calculate D2E/DX2 analytically ! ! R9 R(7,16) 1.1008 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.3829 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.1002 calculate D2E/DX2 analytically ! ! R12 R(9,13) 1.0996 calculate D2E/DX2 analytically ! ! R13 R(9,16) 2.3687 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.0996 calculate D2E/DX2 analytically ! ! R15 R(10,14) 1.1002 calculate D2E/DX2 analytically ! ! R16 R(10,15) 2.3686 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3944 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.6478 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 121.1803 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.395 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 121.1804 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 119.6477 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 119.9965 calculate D2E/DX2 analytically ! ! A8 A(1,5,15) 121.2518 calculate D2E/DX2 analytically ! ! A9 A(6,5,15) 114.7418 calculate D2E/DX2 analytically ! ! A10 A(3,7,8) 120.0005 calculate D2E/DX2 analytically ! ! A11 A(3,7,16) 121.254 calculate D2E/DX2 analytically ! ! A12 A(8,7,16) 114.7386 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 119.9905 calculate D2E/DX2 analytically ! ! A14 A(10,9,13) 120.0166 calculate D2E/DX2 analytically ! ! A15 A(10,9,16) 98.633 calculate D2E/DX2 analytically ! ! A16 A(11,9,13) 115.2771 calculate D2E/DX2 analytically ! ! A17 A(11,9,16) 73.7459 calculate D2E/DX2 analytically ! ! A18 A(13,9,16) 117.8585 calculate D2E/DX2 analytically ! ! A19 A(9,10,12) 120.0121 calculate D2E/DX2 analytically ! ! A20 A(9,10,14) 119.9867 calculate D2E/DX2 analytically ! ! A21 A(9,10,15) 98.6453 calculate D2E/DX2 analytically ! ! A22 A(12,10,14) 115.2786 calculate D2E/DX2 analytically ! ! A23 A(12,10,15) 117.8617 calculate D2E/DX2 analytically ! ! A24 A(14,10,15) 73.7445 calculate D2E/DX2 analytically ! ! A25 A(5,15,10) 63.4489 calculate D2E/DX2 analytically ! ! A26 A(7,16,9) 63.4518 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.002 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) 169.865 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -169.866 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) 0.001 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -0.6485 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,15) 155.6435 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,6) 169.0904 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,15) -34.6177 calculate D2E/DX2 analytically ! ! D9 D(1,3,7,8) -169.0923 calculate D2E/DX2 analytically ! ! D10 D(1,3,7,16) 34.6081 calculate D2E/DX2 analytically ! ! D11 D(4,3,7,8) 0.6497 calculate D2E/DX2 analytically ! ! D12 D(4,3,7,16) -155.6499 calculate D2E/DX2 analytically ! ! D13 D(1,5,15,10) 100.253 calculate D2E/DX2 analytically ! ! D14 D(6,5,15,10) -102.2925 calculate D2E/DX2 analytically ! ! D15 D(3,7,16,9) -100.2446 calculate D2E/DX2 analytically ! ! D16 D(8,7,16,9) 102.2921 calculate D2E/DX2 analytically ! ! D17 D(11,9,10,12) 154.5086 calculate D2E/DX2 analytically ! ! D18 D(11,9,10,14) -0.0025 calculate D2E/DX2 analytically ! ! D19 D(11,9,10,15) -76.1655 calculate D2E/DX2 analytically ! ! D20 D(13,9,10,12) -0.0197 calculate D2E/DX2 analytically ! ! D21 D(13,9,10,14) -154.5308 calculate D2E/DX2 analytically ! ! D22 D(13,9,10,15) 129.3062 calculate D2E/DX2 analytically ! ! D23 D(16,9,10,12) -129.3336 calculate D2E/DX2 analytically ! ! D24 D(16,9,10,14) 76.1553 calculate D2E/DX2 analytically ! ! D25 D(16,9,10,15) -0.0077 calculate D2E/DX2 analytically ! ! D26 D(10,9,16,7) 116.9325 calculate D2E/DX2 analytically ! ! D27 D(11,9,16,7) -124.2272 calculate D2E/DX2 analytically ! ! D28 D(13,9,16,7) -13.8022 calculate D2E/DX2 analytically ! ! D29 D(9,10,15,5) -116.9169 calculate D2E/DX2 analytically ! ! D30 D(12,10,15,5) 13.8243 calculate D2E/DX2 analytically ! ! D31 D(14,10,15,5) 124.2499 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 0.660997 0.120442 1.168825 2 1 0 1.194232 0.327074 2.110637 3 6 0 -0.735547 0.074964 1.192028 4 1 0 -1.249554 0.247459 2.151241 5 6 0 1.357086 0.120027 -0.024897 6 1 0 2.434610 0.335566 -0.032614 7 6 0 -1.469361 0.027965 0.022069 8 1 0 -2.558285 0.172914 0.050270 9 6 0 -0.819863 1.840147 -0.864396 10 6 0 0.562116 1.884995 -0.887521 11 1 0 -1.377584 1.595703 -1.780739 12 1 0 1.104565 2.505050 -0.159185 13 1 0 -1.376778 2.424245 -0.117490 14 1 0 1.103507 1.676171 -1.822281 15 1 0 0.993811 -0.443950 -0.897607 16 1 0 -1.099294 -0.512011 -0.862896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101838 0.000000 3 C 1.397477 2.152080 0.000000 4 H 2.152087 2.445419 1.101838 0.000000 5 C 1.381851 2.151719 2.421167 3.397997 0.000000 6 H 2.153007 2.476315 3.408454 4.283696 1.098897 7 C 2.421162 3.397987 1.381845 2.151713 2.828336 8 H 3.408474 4.283720 2.153039 2.476371 3.916449 9 C 3.047018 3.898306 2.711431 3.437348 2.898738 10 C 2.711454 3.437389 3.047075 3.898429 2.119248 11 H 3.877130 4.833887 3.400324 4.158681 3.569177 12 H 2.765270 3.147017 3.334233 3.997082 2.402111 13 H 3.333863 3.996595 2.764983 3.146701 3.576592 14 H 3.400415 4.158862 3.877117 4.833941 2.390915 15 H 2.167820 3.111941 2.761616 3.847883 1.100754 16 H 2.761614 3.847886 2.167847 3.111976 2.671239 6 7 8 9 10 6 H 0.000000 7 C 3.916452 0.000000 8 H 4.996231 1.098891 0.000000 9 C 3.680655 2.119357 2.576507 0.000000 10 C 2.576398 2.898761 3.680703 1.382900 0.000000 11 H 4.379122 2.390887 2.602110 1.100223 2.154986 12 H 2.547882 3.576857 4.347321 2.154726 1.099633 13 H 4.347006 2.402125 2.548056 1.099633 2.154774 14 H 2.602299 3.569013 4.378921 2.154944 1.100221 15 H 1.852500 2.671277 3.727785 2.916782 2.368638 16 H 3.727765 1.100765 1.852471 2.368698 2.916595 11 12 13 14 15 11 H 0.000000 12 H 3.101196 0.000000 13 H 1.858193 2.483009 0.000000 14 H 2.482743 1.858206 3.101248 0.000000 15 H 3.250173 3.042061 3.801949 2.315592 0.000000 16 H 2.315672 3.801955 3.042075 3.249752 2.094500 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 1.254991 0.699012 0.286654 2 1 0 1.842911 1.223098 1.057194 3 6 0 1.255317 -0.698465 0.286622 4 1 0 1.843506 -1.222322 1.057113 5 6 0 0.383391 1.414258 -0.512250 6 1 0 0.271589 2.498175 -0.370132 7 6 0 0.384069 -1.414078 -0.512327 8 1 0 0.272743 -2.498055 -0.370340 9 6 0 -1.455887 -0.691769 0.252203 10 6 0 -1.456230 0.691131 0.252009 11 1 0 -2.000554 -1.241967 -0.529533 12 1 0 -1.301190 1.241318 1.191398 13 1 0 -1.300258 -1.241691 1.191649 14 1 0 -2.001157 1.240776 -0.529932 15 1 0 0.089067 1.047317 -1.507432 16 1 0 0.089441 -1.047183 -1.507449 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766999 3.8580624 2.4541030 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1995259065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\bicyclo opt 2 ts berry am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111654654777 A.U. after 2 cycles NFock= 1 Conv=0.79D-09 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.45D-09 Max=2.70D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 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) Virtual (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 -- -1.36476 -1.17081 -1.10551 -0.89140 -0.80927 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53129 -0.51041 Alpha occ. eigenvalues -- -0.49730 -0.46891 -0.45568 -0.43860 -0.42476 Alpha occ. eigenvalues -- -0.32500 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03377 0.10687 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165127 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878532 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165100 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878531 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169141 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897626 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169171 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897623 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.212145 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.212137 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.895380 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891988 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.891987 0.000000 0.000000 0.000000 14 H 0.000000 0.895387 0.000000 0.000000 15 H 0.000000 0.000000 0.890062 0.000000 16 H 0.000000 0.000000 0.000000 0.890063 Mulliken charges: 1 1 C -0.165127 2 H 0.121468 3 C -0.165100 4 H 0.121469 5 C -0.169141 6 H 0.102374 7 C -0.169171 8 H 0.102377 9 C -0.212145 10 C -0.212137 11 H 0.104620 12 H 0.108012 13 H 0.108013 14 H 0.104613 15 H 0.109938 16 H 0.109937 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043659 3 C -0.043631 5 C 0.043171 7 C 0.043142 9 C 0.000488 10 C 0.000488 APT charges: 1 1 C -0.168964 2 H 0.101544 3 C -0.168895 4 H 0.101541 5 C -0.032848 6 H 0.067331 7 C -0.032904 8 H 0.067331 9 C -0.129063 10 C -0.129076 11 H 0.064630 12 H 0.052447 13 H 0.052446 14 H 0.064614 15 H 0.044913 16 H 0.044916 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.067420 3 C -0.067354 5 C 0.079396 7 C 0.079343 9 C -0.011988 10 C -0.012015 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5460 Y= -0.0002 Z= -0.1265 Tot= 0.5605 N-N= 1.421995259065D+02 E-N=-2.403666629057D+02 KE=-2.140088012433D+01 Exact polarizability: 66.763 -0.002 74.360 8.396 0.003 41.024 Approx polarizability: 55.347 -0.001 63.267 7.304 0.002 28.362 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 --- -956.0553 -3.7499 -0.3519 -0.1097 -0.0032 0.1266 Low frequencies --- 1.2436 147.2384 246.6656 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3290335 1.4048251 1.2377169 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 -- -956.0553 147.2384 246.6656 Red. masses -- 6.2260 1.9527 4.8555 Frc consts -- 3.3530 0.0249 0.1741 IR Inten -- 5.6173 0.2690 0.3403 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 -0.04 0.00 -0.02 0.05 0.12 0.08 -0.05 2 1 -0.12 -0.05 0.13 -0.02 -0.08 0.11 0.22 0.03 -0.09 3 6 -0.03 -0.09 -0.04 0.00 -0.02 -0.05 -0.12 0.08 0.05 4 1 -0.12 0.05 0.13 0.02 -0.08 -0.11 -0.22 0.03 0.09 5 6 0.31 0.09 -0.08 0.05 0.04 0.06 0.25 0.16 -0.09 6 1 0.08 0.05 -0.05 0.04 0.03 0.14 0.25 0.15 -0.06 7 6 0.31 -0.09 -0.08 -0.05 0.04 -0.06 -0.25 0.16 0.09 8 1 0.08 -0.05 -0.05 -0.04 0.03 -0.14 -0.25 0.15 0.06 9 6 -0.29 0.13 0.12 0.06 -0.02 0.17 -0.03 -0.23 -0.03 10 6 -0.29 -0.13 0.12 -0.06 -0.02 -0.17 0.03 -0.23 0.03 11 1 0.21 -0.06 -0.09 0.02 -0.26 0.37 -0.14 -0.15 -0.03 12 1 0.22 0.06 -0.09 -0.21 0.23 -0.29 0.19 -0.27 0.02 13 1 0.22 -0.06 -0.09 0.21 0.23 0.29 -0.20 -0.27 -0.02 14 1 0.21 0.06 -0.09 -0.02 -0.26 -0.37 0.14 -0.15 0.03 15 1 -0.27 -0.08 0.16 0.11 0.12 0.02 0.07 0.14 -0.02 16 1 -0.27 0.08 0.16 -0.11 0.12 -0.02 -0.07 0.14 0.02 4 5 6 A A A Frequencies -- 272.3711 389.6985 422.0732 Red. masses -- 2.8230 2.8257 2.0647 Frc consts -- 0.1234 0.2528 0.2167 IR Inten -- 0.4649 0.0432 2.4952 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.08 -0.10 0.00 -0.06 -0.11 0.03 0.12 2 1 0.38 -0.02 -0.23 -0.11 -0.12 0.04 -0.39 0.00 0.35 3 6 0.17 0.00 -0.08 -0.10 0.00 -0.06 0.11 0.03 -0.12 4 1 0.38 0.02 -0.23 -0.11 0.12 0.04 0.39 0.00 -0.35 5 6 -0.03 0.03 0.16 0.01 0.24 0.05 0.04 0.00 -0.05 6 1 -0.05 0.01 0.29 0.08 0.21 0.33 -0.09 -0.01 -0.07 7 6 -0.03 -0.03 0.16 0.01 -0.24 0.05 -0.04 0.00 0.05 8 1 -0.05 -0.01 0.29 0.08 -0.21 0.33 0.09 -0.01 0.07 9 6 -0.13 0.00 -0.07 0.09 0.00 -0.02 -0.12 -0.02 0.02 10 6 -0.13 0.00 -0.07 0.09 0.00 -0.02 0.12 -0.02 -0.02 11 1 -0.03 0.01 -0.14 0.07 0.01 -0.01 -0.17 0.04 0.02 12 1 -0.25 0.00 -0.06 0.05 -0.01 0.00 0.20 -0.05 -0.02 13 1 -0.25 0.00 -0.06 0.05 0.01 0.00 -0.20 -0.05 0.02 14 1 -0.03 -0.01 -0.14 0.07 -0.01 -0.01 0.17 0.04 -0.02 15 1 -0.12 0.12 0.14 -0.01 0.47 -0.02 0.28 -0.02 -0.12 16 1 -0.12 -0.12 0.14 -0.01 -0.47 -0.02 -0.28 -0.02 0.12 7 8 9 A A A Frequencies -- 506.0214 629.6401 685.4159 Red. masses -- 3.5554 2.0822 1.0990 Frc consts -- 0.5364 0.4864 0.3042 IR Inten -- 0.8483 0.5513 1.2946 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 0.09 0.11 0.11 0.12 -0.01 0.00 -0.02 2 1 -0.25 -0.07 0.25 0.24 0.03 0.06 -0.03 0.00 0.00 3 6 0.07 -0.02 -0.09 -0.11 0.11 -0.12 -0.01 0.00 -0.02 4 1 0.25 -0.06 -0.25 -0.24 0.03 -0.06 -0.03 0.00 0.00 5 6 0.13 0.00 -0.08 0.02 -0.07 0.07 0.00 0.00 -0.01 6 1 0.15 0.01 -0.24 -0.13 -0.05 -0.31 0.00 0.00 -0.05 7 6 -0.13 0.00 0.08 -0.01 -0.07 -0.07 0.00 0.00 -0.01 8 1 -0.15 0.01 0.24 0.13 -0.05 0.31 0.00 0.00 -0.05 9 6 0.26 0.04 -0.11 -0.01 0.00 0.01 0.02 0.00 0.05 10 6 -0.26 0.04 0.11 0.01 0.00 -0.01 0.02 0.00 0.05 11 1 0.24 0.03 -0.11 -0.03 -0.01 0.03 0.38 0.11 -0.29 12 1 -0.24 0.02 0.10 -0.03 0.01 0.00 -0.48 0.11 0.06 13 1 0.24 0.02 -0.10 0.03 0.01 0.00 -0.48 -0.11 0.06 14 1 -0.24 0.03 0.11 0.03 -0.01 -0.03 0.38 -0.11 -0.29 15 1 0.02 -0.18 0.02 0.08 -0.48 0.19 0.01 -0.03 -0.01 16 1 -0.02 -0.18 -0.02 -0.08 -0.48 -0.19 0.01 0.03 -0.01 10 11 12 A A A Frequencies -- 729.4749 816.7502 876.3028 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2776 0.3665 0.3666 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.04 -0.07 -0.02 0.02 0.01 0.00 0.00 2 1 0.31 0.03 -0.26 0.04 -0.01 -0.07 -0.03 0.00 0.03 3 6 -0.05 0.00 0.04 0.07 -0.02 -0.02 0.01 0.00 0.00 4 1 0.31 -0.03 -0.26 -0.04 -0.01 0.07 -0.03 0.00 0.03 5 6 0.00 0.03 0.02 -0.02 0.04 0.03 0.00 0.00 0.00 6 1 0.35 0.11 -0.30 0.44 0.13 -0.30 -0.01 0.00 0.02 7 6 0.00 -0.03 0.02 0.02 0.04 -0.03 0.00 0.00 0.00 8 1 0.35 -0.11 -0.30 -0.44 0.13 0.30 -0.01 0.00 0.02 9 6 0.02 0.00 -0.02 -0.04 -0.01 0.02 0.01 0.00 0.02 10 6 0.02 0.00 -0.02 0.04 -0.01 -0.02 0.01 0.00 0.02 11 1 0.00 0.02 -0.02 -0.04 -0.03 0.04 -0.23 0.42 -0.13 12 1 -0.01 0.01 -0.02 0.04 0.02 -0.04 0.09 0.42 -0.26 13 1 -0.01 -0.01 -0.02 -0.04 0.02 0.03 0.09 -0.42 -0.26 14 1 0.00 -0.02 -0.02 0.04 -0.03 -0.04 -0.23 -0.42 -0.13 15 1 -0.25 -0.14 0.15 -0.36 -0.12 0.18 -0.04 0.01 0.01 16 1 -0.25 0.14 0.15 0.36 -0.12 -0.18 -0.04 -0.01 0.01 13 14 15 A A A Frequencies -- 916.2326 923.2539 938.4774 Red. masses -- 1.2151 1.1521 1.0717 Frc consts -- 0.6010 0.5786 0.5561 IR Inten -- 2.2563 29.2410 0.9483 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.02 0.05 -0.01 -0.05 0.01 0.00 0.01 2 1 -0.08 -0.02 0.06 -0.38 -0.05 0.32 0.01 -0.02 0.03 3 6 -0.01 -0.03 -0.02 0.05 0.01 -0.05 -0.01 0.00 -0.01 4 1 -0.08 0.02 0.06 -0.38 0.05 0.32 -0.01 -0.02 -0.03 5 6 -0.03 -0.01 0.04 -0.02 -0.01 0.03 0.00 0.00 0.01 6 1 -0.32 -0.05 0.02 0.37 0.05 -0.13 -0.01 -0.01 0.03 7 6 -0.03 0.01 0.04 -0.02 0.01 0.03 0.00 0.00 -0.01 8 1 -0.32 0.05 0.02 0.37 -0.05 -0.13 0.01 -0.01 -0.03 9 6 0.05 0.04 -0.03 0.00 -0.01 -0.01 0.02 0.00 0.05 10 6 0.05 -0.04 -0.03 0.00 0.01 -0.01 -0.02 0.00 -0.05 11 1 0.29 -0.05 -0.13 -0.08 -0.01 0.05 0.42 -0.03 -0.22 12 1 0.27 0.00 -0.09 -0.09 -0.04 0.03 0.49 0.04 -0.14 13 1 0.27 0.00 -0.09 -0.09 0.04 0.03 -0.49 0.04 0.14 14 1 0.28 0.05 -0.13 -0.08 0.01 0.05 -0.42 -0.03 0.22 15 1 -0.34 -0.20 0.20 -0.25 -0.01 0.09 -0.06 0.00 0.02 16 1 -0.34 0.20 0.20 -0.25 0.01 0.09 0.06 0.00 -0.02 16 17 18 A A A Frequencies -- 984.3572 992.5211 1046.4018 Red. masses -- 1.4585 1.2843 1.0831 Frc consts -- 0.8326 0.7454 0.6987 IR Inten -- 4.6370 2.4760 1.3708 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.02 -0.08 -0.03 -0.03 0.02 -0.01 0.00 0.00 2 1 -0.49 -0.05 0.42 0.02 0.13 -0.12 -0.04 0.02 0.01 3 6 -0.11 0.02 0.08 -0.03 0.03 0.02 0.01 0.00 0.00 4 1 0.49 -0.05 -0.42 0.02 -0.13 -0.12 0.04 0.02 -0.01 5 6 -0.02 -0.01 0.02 0.01 -0.09 -0.04 0.03 0.00 -0.01 6 1 0.15 0.02 -0.06 0.26 -0.11 0.42 -0.27 -0.06 0.16 7 6 0.02 -0.01 -0.02 0.01 0.09 -0.04 -0.03 0.00 0.01 8 1 -0.15 0.02 0.06 0.26 0.11 0.42 0.27 -0.06 -0.16 9 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 -0.03 10 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.03 11 1 0.01 -0.02 0.00 0.12 -0.03 -0.06 -0.32 0.07 0.17 12 1 -0.04 0.00 0.00 0.07 0.01 -0.03 0.26 0.12 -0.11 13 1 0.04 0.00 0.00 0.07 -0.01 -0.03 -0.26 0.12 0.11 14 1 -0.01 -0.02 0.00 0.12 0.03 -0.06 0.32 0.07 -0.17 15 1 -0.17 -0.02 0.07 -0.29 0.29 -0.06 -0.36 -0.10 0.15 16 1 0.17 -0.02 -0.07 -0.29 -0.29 -0.06 0.36 -0.10 -0.15 19 20 21 A A A Frequencies -- 1088.5018 1100.6263 1101.1122 Red. masses -- 1.5751 1.2070 1.3600 Frc consts -- 1.0996 0.8615 0.9715 IR Inten -- 0.1026 35.2795 0.0499 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.08 0.00 0.01 0.02 0.02 0.04 0.02 2 1 -0.01 -0.21 0.02 0.01 0.05 -0.01 0.00 0.14 -0.04 3 6 0.01 -0.06 0.08 0.00 -0.01 0.02 -0.02 0.04 -0.02 4 1 0.01 -0.21 -0.02 0.01 -0.05 -0.01 0.00 0.14 0.04 5 6 -0.04 0.09 0.05 0.06 0.02 -0.04 -0.05 -0.06 0.02 6 1 -0.21 0.11 -0.36 -0.26 -0.04 0.12 0.39 0.00 0.01 7 6 0.04 0.09 -0.05 0.06 -0.02 -0.04 0.05 -0.06 -0.02 8 1 0.21 0.11 0.36 -0.27 0.04 0.12 -0.38 0.00 -0.02 9 6 0.04 -0.01 -0.01 0.04 0.00 -0.02 0.08 -0.01 -0.02 10 6 -0.04 -0.01 0.01 0.04 0.00 -0.02 -0.08 -0.01 0.02 11 1 -0.12 0.04 0.06 -0.31 0.09 0.15 -0.27 0.10 0.13 12 1 0.20 0.01 -0.04 -0.35 -0.11 0.11 0.31 0.04 -0.08 13 1 -0.20 0.01 0.04 -0.35 0.11 0.11 -0.30 0.04 0.07 14 1 0.12 0.04 -0.06 -0.31 -0.09 0.15 0.28 0.10 -0.13 15 1 0.37 -0.22 0.02 -0.33 -0.05 0.10 0.25 0.19 -0.15 16 1 -0.37 -0.22 -0.02 -0.34 0.05 0.11 -0.24 0.18 0.15 22 23 24 A A A Frequencies -- 1170.6369 1208.3140 1268.0034 Red. masses -- 1.4780 1.1965 1.1693 Frc consts -- 1.1934 1.0293 1.1077 IR Inten -- 0.0809 0.2404 0.4086 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.05 0.03 -0.01 -0.04 -0.02 2 1 -0.01 0.00 0.00 -0.22 0.62 -0.16 -0.26 0.56 -0.22 3 6 0.00 0.00 0.00 0.05 -0.05 0.03 0.01 -0.04 0.02 4 1 0.01 0.00 0.00 -0.22 -0.62 -0.16 0.26 0.56 0.22 5 6 0.01 0.00 0.00 -0.02 0.05 -0.01 0.05 0.00 0.06 6 1 -0.01 0.00 0.02 -0.04 0.06 -0.11 0.00 -0.01 0.05 7 6 -0.01 0.00 0.00 -0.02 -0.05 -0.01 -0.05 0.00 -0.06 8 1 0.01 0.00 -0.02 -0.04 -0.06 -0.11 0.00 -0.01 -0.05 9 6 0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 10 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 11 1 -0.13 0.47 -0.10 0.04 -0.01 -0.02 0.05 -0.02 -0.02 12 1 -0.03 -0.45 0.15 0.03 0.01 -0.01 -0.01 0.00 0.00 13 1 0.03 -0.45 -0.15 0.03 -0.01 -0.01 0.01 0.00 0.00 14 1 0.13 0.47 0.10 0.04 0.01 -0.02 -0.05 -0.02 0.02 15 1 -0.07 -0.03 0.03 -0.01 0.10 -0.03 0.12 -0.18 0.10 16 1 0.07 -0.03 -0.03 -0.01 -0.10 -0.03 -0.12 -0.18 -0.10 25 26 27 A A A Frequencies -- 1353.7157 1370.8867 1393.0869 Red. masses -- 1.1963 1.2491 1.1026 Frc consts -- 1.2916 1.3831 1.2608 IR Inten -- 0.0218 0.4082 0.7305 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.04 0.05 0.05 0.05 -0.03 0.03 -0.03 2 1 -0.09 0.13 -0.10 0.14 -0.18 0.13 0.03 -0.13 0.03 3 6 -0.04 0.02 -0.04 0.05 -0.05 0.05 0.03 0.03 0.03 4 1 -0.09 -0.13 -0.10 0.14 0.18 0.13 -0.03 -0.13 -0.03 5 6 0.02 -0.02 0.04 -0.04 0.00 -0.04 -0.02 0.02 -0.03 6 1 0.10 -0.03 0.11 -0.08 0.04 -0.22 0.22 -0.03 0.40 7 6 0.02 0.02 0.04 -0.04 0.00 -0.04 0.02 0.02 0.03 8 1 0.10 0.03 0.11 -0.08 -0.04 -0.22 -0.22 -0.03 -0.40 9 6 0.01 0.06 0.00 -0.01 0.02 0.01 0.00 0.03 0.00 10 6 0.01 -0.06 0.00 -0.01 -0.02 0.01 0.00 0.03 0.00 11 1 -0.08 0.39 -0.16 0.02 0.25 -0.17 0.02 -0.17 0.12 12 1 0.07 -0.39 0.17 0.11 -0.26 0.12 0.07 -0.16 0.09 13 1 0.07 0.39 0.17 0.11 0.26 0.12 -0.07 -0.16 -0.09 14 1 -0.08 -0.39 -0.16 0.02 -0.25 -0.17 -0.02 -0.17 -0.12 15 1 0.16 -0.19 0.06 -0.15 0.36 -0.14 0.13 -0.40 0.10 16 1 0.16 0.19 0.06 -0.15 -0.36 -0.14 -0.13 -0.40 -0.10 28 29 30 A A A Frequencies -- 1395.6122 1484.1432 1540.6495 Red. masses -- 1.1157 1.8385 3.7970 Frc consts -- 1.2803 2.3860 5.3100 IR Inten -- 0.2944 0.9735 3.6767 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.06 -0.07 -0.05 -0.01 0.20 -0.01 2 1 -0.02 0.06 -0.02 -0.09 0.07 -0.12 0.12 -0.05 0.06 3 6 -0.01 -0.01 -0.02 -0.06 0.07 -0.05 -0.01 -0.20 -0.01 4 1 0.02 0.06 0.02 -0.09 -0.07 -0.12 0.12 0.05 0.06 5 6 0.01 -0.01 0.01 0.08 -0.08 0.11 -0.06 -0.04 0.01 6 1 -0.10 0.01 -0.17 -0.20 -0.03 -0.43 0.21 0.00 0.09 7 6 -0.01 -0.01 -0.01 0.08 0.08 0.11 -0.06 0.04 0.01 8 1 0.10 0.01 0.17 -0.20 0.03 -0.43 0.21 0.00 0.09 9 6 0.01 0.06 0.00 0.02 0.05 -0.01 0.06 0.28 -0.02 10 6 -0.01 0.06 0.00 0.02 -0.05 -0.01 0.06 -0.28 -0.02 11 1 0.03 -0.36 0.27 -0.05 -0.04 0.10 -0.08 -0.11 0.33 12 1 0.16 -0.37 0.22 -0.08 0.04 -0.04 -0.28 0.12 -0.18 13 1 -0.16 -0.37 -0.22 -0.08 -0.04 -0.04 -0.28 -0.12 -0.18 14 1 -0.03 -0.36 -0.27 -0.05 0.04 0.10 -0.08 0.11 0.33 15 1 -0.08 0.18 -0.04 -0.03 0.42 -0.07 0.19 0.02 -0.08 16 1 0.08 0.18 0.04 -0.03 -0.42 -0.07 0.19 -0.02 -0.08 31 32 33 A A A Frequencies -- 1689.7509 1720.4464 3144.6532 Red. masses -- 6.6525 8.8674 1.0978 Frc consts -- 11.1913 15.4642 6.3963 IR Inten -- 3.8887 0.0621 0.0029 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.21 -0.22 -0.13 0.43 -0.12 0.00 0.00 0.00 2 1 0.05 -0.36 -0.01 0.07 0.00 -0.01 -0.05 -0.04 -0.06 3 6 0.23 0.21 0.22 -0.13 -0.43 -0.12 0.00 0.00 0.00 4 1 -0.05 -0.36 0.01 0.07 0.00 -0.01 0.05 -0.04 0.06 5 6 0.20 -0.19 0.20 0.09 -0.15 0.12 0.00 -0.01 -0.01 6 1 -0.04 -0.16 -0.16 0.08 -0.10 0.03 -0.01 0.08 0.01 7 6 -0.19 -0.19 -0.20 0.09 0.15 0.12 0.00 -0.01 0.01 8 1 0.04 -0.16 0.16 0.08 0.10 0.03 0.01 0.09 -0.01 9 6 -0.01 0.01 0.01 0.02 -0.31 -0.01 -0.02 0.00 -0.06 10 6 0.01 0.01 -0.01 0.02 0.31 -0.01 0.02 0.00 0.06 11 1 0.05 -0.02 -0.02 -0.13 0.03 -0.14 0.25 0.26 0.34 12 1 -0.01 -0.01 0.01 0.03 -0.03 0.18 -0.06 -0.24 -0.38 13 1 0.01 -0.01 -0.01 0.03 0.03 0.18 0.06 -0.24 0.38 14 1 -0.05 -0.02 0.02 -0.13 -0.03 -0.14 -0.25 0.26 -0.34 15 1 0.06 0.21 0.09 0.12 0.18 -0.01 0.05 0.06 0.16 16 1 -0.06 0.21 -0.09 0.12 -0.18 -0.01 -0.05 0.06 -0.17 34 35 36 A A A Frequencies -- 3149.2015 3150.6705 3174.1850 Red. masses -- 1.0938 1.0915 1.1086 Frc consts -- 6.3913 6.3835 6.5808 IR Inten -- 3.0234 0.7718 7.6668 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.01 0.01 0.02 0.00 0.00 0.00 2 1 0.14 0.12 0.18 -0.19 -0.17 -0.24 0.04 0.03 0.05 3 6 -0.01 0.01 -0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 4 1 0.14 -0.13 0.18 0.18 -0.16 0.24 0.03 -0.03 0.04 5 6 0.01 0.04 0.04 -0.01 -0.04 -0.04 0.00 0.00 0.00 6 1 0.04 -0.30 -0.02 -0.04 0.28 0.02 0.01 -0.05 -0.01 7 6 0.01 -0.04 0.04 0.01 -0.03 0.04 0.00 0.00 0.00 8 1 0.04 0.31 -0.02 0.04 0.27 -0.02 0.01 0.05 -0.01 9 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 0.01 0.06 10 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 -0.01 0.06 11 1 0.02 0.02 0.03 -0.08 -0.09 -0.11 -0.28 -0.30 -0.40 12 1 0.00 0.02 0.03 0.02 0.08 0.12 -0.05 -0.22 -0.33 13 1 0.00 -0.01 0.02 -0.02 0.08 -0.12 -0.05 0.22 -0.33 14 1 0.03 -0.03 0.04 0.08 -0.08 0.11 -0.28 0.30 -0.40 15 1 -0.16 -0.18 -0.52 0.14 0.16 0.46 0.00 0.00 -0.01 16 1 -0.16 0.18 -0.53 -0.13 0.15 -0.45 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 3174.6173 3183.4891 3187.2310 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4430 6.4836 6.2887 IR Inten -- 12.4164 42.2111 18.2607 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 2 1 0.33 0.29 0.42 0.35 0.31 0.45 -0.04 -0.04 -0.06 3 6 0.03 -0.02 0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 4 1 -0.33 0.29 -0.42 0.35 -0.31 0.45 -0.04 0.04 -0.06 5 6 -0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.01 6 1 -0.03 0.21 0.02 -0.01 0.09 0.00 -0.01 0.07 0.01 7 6 0.01 -0.02 0.02 0.00 0.02 -0.02 0.00 0.00 0.01 8 1 0.03 0.21 -0.02 -0.01 -0.09 0.00 -0.01 -0.07 0.01 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.02 10 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 0.02 11 1 0.00 0.00 0.00 0.05 0.05 0.07 0.19 0.18 0.29 12 1 0.00 0.01 0.03 -0.01 -0.02 -0.05 -0.09 -0.28 -0.49 13 1 0.00 0.01 -0.02 -0.01 0.02 -0.05 -0.09 0.28 -0.49 14 1 0.00 0.00 0.00 0.05 -0.05 0.07 0.19 -0.18 0.29 15 1 0.08 0.08 0.25 0.07 0.07 0.22 -0.02 -0.03 -0.07 16 1 -0.08 0.08 -0.25 0.07 -0.07 0.22 -0.02 0.03 -0.06 40 41 42 A A A Frequencies -- 3195.8885 3197.8389 3198.5505 Red. masses -- 1.0517 1.0549 1.0504 Frc consts -- 6.3291 6.3558 6.3318 IR Inten -- 2.2159 4.4374 40.6443 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 -0.01 -0.02 0.02 0.02 0.03 -0.02 -0.02 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 -0.01 0.02 0.02 -0.02 0.03 0.02 -0.02 0.03 5 6 0.01 -0.03 0.02 0.01 -0.04 0.02 0.01 -0.02 0.01 6 1 -0.05 0.46 0.07 -0.07 0.61 0.09 -0.04 0.36 0.05 7 6 -0.01 -0.03 -0.02 0.01 0.04 0.02 -0.01 -0.02 -0.01 8 1 0.05 0.46 -0.07 -0.06 -0.60 0.09 0.04 0.37 -0.05 9 6 0.01 0.03 -0.01 0.00 0.01 0.00 -0.01 -0.03 0.00 10 6 -0.01 0.03 0.01 0.00 -0.01 0.00 0.01 -0.03 0.00 11 1 -0.14 -0.14 -0.21 -0.04 -0.04 -0.05 0.18 0.18 0.27 12 1 -0.05 -0.16 -0.29 0.01 0.03 0.06 0.06 0.19 0.34 13 1 0.05 -0.16 0.29 0.01 -0.03 0.05 -0.06 0.19 -0.34 14 1 0.14 -0.14 0.21 -0.04 0.04 -0.06 -0.18 0.18 -0.27 15 1 -0.07 -0.11 -0.26 -0.08 -0.13 -0.29 -0.06 -0.09 -0.21 16 1 0.07 -0.11 0.25 -0.08 0.12 -0.29 0.06 -0.09 0.21 ------------------- - 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 -- 412.35206 467.78435 735.39751 X 0.99964 -0.00010 0.02694 Y 0.00010 1.00000 0.00001 Z -0.02694 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21005 0.18516 0.11778 Rotational constants (GHZ): 4.37670 3.85806 2.45410 1 imaginary frequencies ignored. Zero-point vibrational energy 371827.5 (Joules/Mol) 88.86891 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.84 354.90 391.88 560.69 607.27 (Kelvin) 728.05 905.91 986.16 1049.55 1175.12 1260.80 1318.25 1328.35 1350.26 1416.27 1428.01 1505.54 1566.11 1583.55 1584.25 1684.28 1738.49 1824.37 1947.69 1972.40 2004.34 2007.97 2135.35 2216.65 2431.17 2475.34 4524.45 4530.99 4533.11 4566.94 4567.56 4580.33 4585.71 4598.17 4600.97 4601.99 Zero-point correction= 0.141622 (Hartree/Particle) Thermal correction to Energy= 0.147799 Thermal correction to Enthalpy= 0.148743 Thermal correction to Gibbs Free Energy= 0.112361 Sum of electronic and zero-point Energies= 0.253276 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224016 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.885 76.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.968 17.924 10.989 Vibration 1 0.617 1.906 2.708 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.001 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207694D-51 -51.682577 -119.003531 Total V=0 0.287547D+14 13.458709 30.989822 Vib (Bot) 0.527061D-64 -64.278139 -148.005884 Vib (Bot) 1 0.137824D+01 0.139324 0.320804 Vib (Bot) 2 0.792483D+00 -0.101010 -0.232584 Vib (Bot) 3 0.708692D+00 -0.149543 -0.344335 Vib (Bot) 4 0.460792D+00 -0.336495 -0.774809 Vib (Bot) 5 0.415357D+00 -0.381579 -0.878618 Vib (Bot) 6 0.323055D+00 -0.490724 -1.129933 Vib (V=0) 0.729705D+01 0.863147 1.987470 Vib (V=0) 1 0.196613D+01 0.293612 0.676067 Vib (V=0) 2 0.143703D+01 0.157467 0.362580 Vib (V=0) 3 0.136732D+01 0.135870 0.312853 Vib (V=0) 4 0.117995D+01 0.071863 0.165470 Vib (V=0) 5 0.115002D+01 0.060704 0.139776 Vib (V=0) 6 0.109529D+01 0.039527 0.091015 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134823D+06 5.129764 11.811719 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010810 0.000000564 -0.000007377 2 1 0.000001547 0.000001727 -0.000000596 3 6 -0.000014787 -0.000007929 -0.000009591 4 1 -0.000001092 0.000002280 -0.000000594 5 6 0.000036561 0.000000611 0.000009969 6 1 -0.000002176 -0.000005377 -0.000000629 7 6 -0.000031039 -0.000002628 -0.000000420 8 1 0.000000522 -0.000003325 0.000005229 9 6 0.000004304 0.000002051 -0.000003903 10 6 -0.000018019 0.000021512 -0.000008327 11 1 0.000000891 -0.000001096 0.000003169 12 1 -0.000000977 -0.000002741 0.000004267 13 1 0.000007869 0.000005793 -0.000000739 14 1 0.000004728 -0.000001347 0.000002676 15 1 -0.000005114 -0.000006498 -0.000000751 16 1 0.000005974 -0.000003595 0.000007616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036561 RMS 0.000009436 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030043 RMS 0.000007858 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 --- -0.23951 0.00370 0.01297 0.01626 0.01784 Eigenvalues --- 0.01833 0.01956 0.02228 0.02435 0.03009 Eigenvalues --- 0.03306 0.03746 0.04234 0.04437 0.05759 Eigenvalues --- 0.06851 0.07199 0.07862 0.08966 0.09796 Eigenvalues --- 0.10133 0.10520 0.11159 0.11646 0.13162 Eigenvalues --- 0.14374 0.15563 0.18891 0.32147 0.34454 Eigenvalues --- 0.34903 0.35115 0.35543 0.36445 0.36645 Eigenvalues --- 0.37019 0.37408 0.37530 0.53185 0.62918 Eigenvalues --- 0.63877 0.76813 Eigenvectors required to have negative eigenvalues: A25 A26 R16 R13 R10 1 0.41558 0.41551 0.27987 0.27979 -0.23758 D8 D10 R2 R3 R5 1 0.21025 -0.21021 0.19918 -0.17836 -0.17834 Angle between quadratic step and forces= 72.36 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014626 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08217 0.00000 0.00000 0.00001 0.00001 2.08218 R2 2.64085 0.00003 0.00000 0.00000 0.00000 2.64085 R3 2.61132 0.00000 0.00000 0.00002 0.00002 2.61134 R4 2.08217 0.00000 0.00000 0.00001 0.00001 2.08218 R5 2.61131 0.00000 0.00000 0.00003 0.00003 2.61134 R6 2.07661 0.00000 0.00000 -0.00002 -0.00002 2.07659 R7 2.08012 0.00000 0.00000 0.00002 0.00002 2.08015 R8 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07659 R9 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R10 2.61330 0.00000 0.00000 0.00003 0.00003 2.61333 R11 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R12 2.07801 0.00000 0.00000 0.00001 0.00001 2.07801 R13 4.47619 0.00001 0.00000 0.00009 0.00009 4.47628 R14 2.07801 0.00000 0.00000 0.00001 0.00001 2.07801 R15 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R16 4.47608 0.00001 0.00000 0.00020 0.00020 4.47628 A1 2.06637 -0.00001 0.00000 -0.00003 -0.00003 2.06635 A2 2.08825 -0.00001 0.00000 -0.00005 -0.00005 2.08820 A3 2.11500 0.00001 0.00000 0.00007 0.00007 2.11507 A4 2.06638 -0.00001 0.00000 -0.00004 -0.00004 2.06635 A5 2.11500 0.00002 0.00000 0.00007 0.00007 2.11507 A6 2.08825 -0.00001 0.00000 -0.00004 -0.00004 2.08820 A7 2.09433 0.00001 0.00000 0.00005 0.00005 2.09438 A8 2.11624 -0.00001 0.00000 -0.00010 -0.00010 2.11615 A9 2.00262 0.00000 0.00000 0.00002 0.00002 2.00265 A10 2.09440 0.00000 0.00000 -0.00002 -0.00002 2.09438 A11 2.11628 -0.00001 0.00000 -0.00013 -0.00013 2.11615 A12 2.00257 0.00001 0.00000 0.00008 0.00008 2.00265 A13 2.09423 0.00001 0.00000 0.00001 0.00001 2.09424 A14 2.09468 -0.00001 0.00000 -0.00013 -0.00013 2.09455 A15 1.72147 0.00001 0.00000 0.00014 0.00014 1.72161 A16 2.01197 0.00000 0.00000 0.00003 0.00003 2.01199 A17 1.28711 0.00000 0.00000 0.00001 0.00001 1.28711 A18 2.05702 0.00000 0.00000 0.00009 0.00009 2.05711 A19 2.09461 -0.00001 0.00000 -0.00005 -0.00005 2.09455 A20 2.09416 0.00001 0.00000 0.00008 0.00008 2.09424 A21 1.72169 0.00001 0.00000 -0.00008 -0.00008 1.72161 A22 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 A23 2.05707 0.00000 0.00000 0.00003 0.00003 2.05711 A24 1.28708 -0.00001 0.00000 0.00003 0.00003 1.28711 A25 1.10739 0.00002 0.00000 -0.00007 -0.00007 1.10732 A26 1.10744 0.00002 0.00000 -0.00012 -0.00012 1.10732 D1 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D2 2.96470 0.00000 0.00000 -0.00004 -0.00004 2.96467 D3 -2.96472 0.00000 0.00000 0.00006 0.00006 -2.96467 D4 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D5 -0.01132 0.00000 0.00000 0.00009 0.00009 -0.01123 D6 2.71649 0.00000 0.00000 0.00002 0.00002 2.71651 D7 2.95118 0.00000 0.00000 0.00007 0.00007 2.95126 D8 -0.60419 0.00000 0.00000 0.00000 0.00000 -0.60419 D9 -2.95122 0.00000 0.00000 -0.00004 -0.00004 -2.95126 D10 0.60402 0.00000 0.00000 0.00016 0.00016 0.60419 D11 0.01134 0.00000 0.00000 -0.00011 -0.00011 0.01123 D12 -2.71660 0.00000 0.00000 0.00009 0.00009 -2.71651 D13 1.74975 -0.00001 0.00000 -0.00012 -0.00012 1.74962 D14 -1.78534 -0.00001 0.00000 -0.00018 -0.00018 -1.78552 D15 -1.74960 0.00001 0.00000 -0.00003 -0.00003 -1.74962 D16 1.78533 0.00001 0.00000 0.00018 0.00018 1.78552 D17 2.69668 0.00000 0.00000 0.00011 0.00011 2.69679 D18 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D19 -1.32934 0.00000 0.00000 0.00005 0.00005 -1.32929 D20 -0.00034 0.00000 0.00000 0.00034 0.00034 0.00000 D21 -2.69707 0.00000 0.00000 0.00028 0.00028 -2.69679 D22 2.25682 0.00000 0.00000 0.00028 0.00028 2.25710 D23 -2.25730 0.00000 0.00000 0.00019 0.00019 -2.25710 D24 1.32916 0.00000 0.00000 0.00013 0.00013 1.32929 D25 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D26 2.04086 0.00000 0.00000 -0.00007 -0.00007 2.04078 D27 -2.16817 0.00000 0.00000 -0.00010 -0.00010 -2.16827 D28 -0.24089 0.00000 0.00000 -0.00007 -0.00007 -0.24097 D29 -2.04058 0.00000 0.00000 -0.00020 -0.00020 -2.04078 D30 0.24128 0.00000 0.00000 -0.00031 -0.00031 0.24097 D31 2.16857 0.00000 0.00000 -0.00030 -0.00030 2.16827 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000491 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-9.889700D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3819 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1018 -DE/DX = 0.0 ! ! R5 R(3,7) 1.3818 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0989 -DE/DX = 0.0 ! ! R7 R(5,15) 1.1008 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0989 -DE/DX = 0.0 ! ! R9 R(7,16) 1.1008 -DE/DX = 0.0 ! ! R10 R(9,10) 1.3829 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1002 -DE/DX = 0.0 ! ! R12 R(9,13) 1.0996 -DE/DX = 0.0 ! ! R13 R(9,16) 2.3687 -DE/DX = 0.0 ! ! R14 R(10,12) 1.0996 -DE/DX = 0.0 ! ! R15 R(10,14) 1.1002 -DE/DX = 0.0 ! ! R16 R(10,15) 2.3686 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3944 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6478 -DE/DX = 0.0 ! ! A3 A(3,1,5) 121.1803 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.395 -DE/DX = 0.0 ! ! A5 A(1,3,7) 121.1804 -DE/DX = 0.0 ! ! A6 A(4,3,7) 119.6477 -DE/DX = 0.0 ! ! A7 A(1,5,6) 119.9965 -DE/DX = 0.0 ! ! A8 A(1,5,15) 121.2518 -DE/DX = 0.0 ! ! A9 A(6,5,15) 114.7418 -DE/DX = 0.0 ! ! A10 A(3,7,8) 120.0005 -DE/DX = 0.0 ! ! A11 A(3,7,16) 121.254 -DE/DX = 0.0 ! ! A12 A(8,7,16) 114.7386 -DE/DX = 0.0 ! ! A13 A(10,9,11) 119.9905 -DE/DX = 0.0 ! ! A14 A(10,9,13) 120.0166 -DE/DX = 0.0 ! ! A15 A(10,9,16) 98.633 -DE/DX = 0.0 ! ! A16 A(11,9,13) 115.2771 -DE/DX = 0.0 ! ! A17 A(11,9,16) 73.7459 -DE/DX = 0.0 ! ! A18 A(13,9,16) 117.8585 -DE/DX = 0.0 ! ! A19 A(9,10,12) 120.0121 -DE/DX = 0.0 ! ! A20 A(9,10,14) 119.9867 -DE/DX = 0.0 ! ! A21 A(9,10,15) 98.6453 -DE/DX = 0.0 ! ! A22 A(12,10,14) 115.2786 -DE/DX = 0.0 ! ! A23 A(12,10,15) 117.8617 -DE/DX = 0.0 ! ! A24 A(14,10,15) 73.7445 -DE/DX = 0.0 ! ! A25 A(5,15,10) 63.4489 -DE/DX = 0.0 ! ! A26 A(7,16,9) 63.4518 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.002 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) 169.865 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -169.866 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) 0.001 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -0.6485 -DE/DX = 0.0 ! ! D6 D(2,1,5,15) 155.6435 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) 169.0904 -DE/DX = 0.0 ! ! D8 D(3,1,5,15) -34.6177 -DE/DX = 0.0 ! ! D9 D(1,3,7,8) -169.0923 -DE/DX = 0.0 ! ! D10 D(1,3,7,16) 34.6081 -DE/DX = 0.0 ! ! D11 D(4,3,7,8) 0.6497 -DE/DX = 0.0 ! ! D12 D(4,3,7,16) -155.6499 -DE/DX = 0.0 ! ! D13 D(1,5,15,10) 100.253 -DE/DX = 0.0 ! ! D14 D(6,5,15,10) -102.2925 -DE/DX = 0.0 ! ! D15 D(3,7,16,9) -100.2446 -DE/DX = 0.0 ! ! D16 D(8,7,16,9) 102.2921 -DE/DX = 0.0 ! ! D17 D(11,9,10,12) 154.5086 -DE/DX = 0.0 ! ! D18 D(11,9,10,14) -0.0025 -DE/DX = 0.0 ! ! D19 D(11,9,10,15) -76.1655 -DE/DX = 0.0 ! ! D20 D(13,9,10,12) -0.0197 -DE/DX = 0.0 ! ! D21 D(13,9,10,14) -154.5308 -DE/DX = 0.0 ! ! D22 D(13,9,10,15) 129.3062 -DE/DX = 0.0 ! ! D23 D(16,9,10,12) -129.3336 -DE/DX = 0.0 ! ! D24 D(16,9,10,14) 76.1553 -DE/DX = 0.0 ! ! D25 D(16,9,10,15) -0.0077 -DE/DX = 0.0 ! ! D26 D(10,9,16,7) 116.9325 -DE/DX = 0.0 ! ! D27 D(11,9,16,7) -124.2272 -DE/DX = 0.0 ! ! D28 D(13,9,16,7) -13.8022 -DE/DX = 0.0 ! ! D29 D(9,10,15,5) -116.9169 -DE/DX = 0.0 ! ! D30 D(12,10,15,5) 13.8243 -DE/DX = 0.0 ! ! D31 D(14,10,15,5) 124.2499 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RAM1|ZDO|C6H10|YHL211|17-Mar-2014| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Titl e Card Required||0,1|C,0.6609966934,0.1204421165,1.1688250294|H,1.1942 316766,0.3270741402,2.1106373546|C,-0.7355474539,0.074964445,1.1920277 479|H,-1.2495540153,0.2474587965,2.151241254|C,1.3570856767,0.12002657 9,-0.024896714|H,2.4346096668,0.3355659783,-0.0326141804|C,-1.46936106 83,0.02796456,0.0220685207|H,-2.5582849967,0.1729143945,0.0502703023|C ,-0.8198630705,1.8401471343,-0.8643961412|C,0.5621162479,1.8849951008, -0.8875213134|H,-1.3775841396,1.5957027985,-1.7807393083|H,1.104565288 4,2.5050503248,-0.1591847861|H,-1.3767783271,2.4242447493,-0.117490020 8|H,1.1035069389,1.6761707776,-1.822280593|H,0.9938113473,-0.443949570 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 17 20:34:31 2014.