Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 636. 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 10-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exe rcise 3\EX3_XYLYLENE_OPT.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=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=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=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; 1/14=-1,18=20,19=15,26=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; ---------------- EX3_XYLYLENE_OPT ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.27322 0.50546 0. C 0.83152 0.34746 0.75423 C 1.61227 1.49624 1.24453 C 1.21191 2.84242 0.75537 C -0.04536 2.93203 -0.00663 C -0.73992 1.8368 -0.36998 H 2.92306 0.335 2.46934 H -0.85243 -0.34468 -0.35838 H 1.19206 -0.64165 1.037 C 2.63527 1.30657 2.09694 C 1.95861 3.94027 0.96028 H -0.37804 3.93468 -0.27616 H -1.66103 1.90177 -0.94656 H 2.91303 3.93381 1.47078 H 3.21755 2.1119 2.52105 H 1.68097 4.92273 0.60627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.347 estimate D2E/DX2 ! ! R2 R(1,6) 1.4585 estimate D2E/DX2 ! ! R3 R(1,8) 1.0893 estimate D2E/DX2 ! ! R4 R(2,3) 1.473 estimate D2E/DX2 ! ! R5 R(2,9) 1.0901 estimate D2E/DX2 ! ! R6 R(3,4) 1.4872 estimate D2E/DX2 ! ! R7 R(3,10) 1.345 estimate D2E/DX2 ! ! R8 R(4,5) 1.4729 estimate D2E/DX2 ! ! R9 R(4,11) 1.3434 estimate D2E/DX2 ! ! R10 R(5,6) 1.3468 estimate D2E/DX2 ! ! R11 R(5,12) 1.0902 estimate D2E/DX2 ! ! R12 R(6,13) 1.0886 estimate D2E/DX2 ! ! R13 R(7,10) 1.0796 estimate D2E/DX2 ! ! R14 R(10,15) 1.0805 estimate D2E/DX2 ! ! R15 R(11,14) 1.0824 estimate D2E/DX2 ! ! R16 R(11,16) 1.0806 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.7684 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.9219 estimate D2E/DX2 ! ! A3 A(6,1,8) 117.3097 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.9812 estimate D2E/DX2 ! ! A5 A(1,2,9) 121.5313 estimate D2E/DX2 ! ! A6 A(3,2,9) 116.4871 estimate D2E/DX2 ! ! A7 A(2,3,4) 116.9858 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.2726 estimate D2E/DX2 ! ! A9 A(4,3,10) 122.7416 estimate D2E/DX2 ! ! A10 A(3,4,5) 117.0669 estimate D2E/DX2 ! ! A11 A(3,4,11) 122.6773 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.2412 estimate D2E/DX2 ! ! A13 A(4,5,6) 122.0256 estimate D2E/DX2 ! ! A14 A(4,5,12) 116.3799 estimate D2E/DX2 ! ! A15 A(6,5,12) 121.5877 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.5874 estimate D2E/DX2 ! ! A17 A(1,6,13) 117.3602 estimate D2E/DX2 ! ! A18 A(5,6,13) 122.0523 estimate D2E/DX2 ! ! A19 A(3,10,7) 123.2493 estimate D2E/DX2 ! ! A20 A(3,10,15) 123.6088 estimate D2E/DX2 ! ! A21 A(7,10,15) 113.0615 estimate D2E/DX2 ! ! A22 A(4,11,14) 123.8596 estimate D2E/DX2 ! ! A23 A(4,11,16) 123.3819 estimate D2E/DX2 ! ! A24 A(14,11,16) 112.7371 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.3212 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.9254 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.7215 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.0318 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 2.5495 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -177.5681 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -177.4096 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 2.4727 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -6.1697 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 173.7631 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 174.0652 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -6.002 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 9.0259 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -169.5847 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -170.9052 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 10.4842 estimate D2E/DX2 ! ! D17 D(2,3,10,7) -0.9249 estimate D2E/DX2 ! ! D18 D(2,3,10,15) -177.4355 estimate D2E/DX2 ! ! D19 D(4,3,10,7) 179.004 estimate D2E/DX2 ! ! D20 D(4,3,10,15) 2.4934 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -6.688 estimate D2E/DX2 ! ! D22 D(3,4,5,12) 174.2484 estimate D2E/DX2 ! ! D23 D(11,4,5,6) 171.9583 estimate D2E/DX2 ! ! D24 D(11,4,5,12) -7.1053 estimate D2E/DX2 ! ! D25 D(3,4,11,14) 1.5207 estimate D2E/DX2 ! ! D26 D(3,4,11,16) 179.7168 estimate D2E/DX2 ! ! D27 D(5,4,11,14) -177.0472 estimate D2E/DX2 ! ! D28 D(5,4,11,16) 1.149 estimate D2E/DX2 ! ! D29 D(4,5,6,1) 0.8523 estimate D2E/DX2 ! ! D30 D(4,5,6,13) -179.0244 estimate D2E/DX2 ! ! D31 D(12,5,6,1) 179.8675 estimate D2E/DX2 ! ! D32 D(12,5,6,13) -0.0092 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.273224 0.505465 0.000000 2 6 0 0.831517 0.347464 0.754227 3 6 0 1.612271 1.496245 1.244534 4 6 0 1.211910 2.842421 0.755366 5 6 0 -0.045364 2.932030 -0.006627 6 6 0 -0.739915 1.836801 -0.369979 7 1 0 2.923060 0.334997 2.469339 8 1 0 -0.852428 -0.344678 -0.358375 9 1 0 1.192065 -0.641647 1.036996 10 6 0 2.635269 1.306568 2.096942 11 6 0 1.958611 3.940270 0.960276 12 1 0 -0.378040 3.934678 -0.276156 13 1 0 -1.661025 1.901772 -0.946558 14 1 0 2.913031 3.933810 1.470782 15 1 0 3.217553 2.111901 2.521045 16 1 0 1.680969 4.922735 0.606267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466901 1.472982 0.000000 4 C 2.870116 2.523789 1.487200 0.000000 5 C 2.437249 2.833337 2.524804 1.472889 0.000000 6 C 1.458472 2.439541 2.873223 2.467244 1.346830 7 H 4.042638 2.704869 2.137010 3.486103 4.656880 8 H 1.089335 2.133685 3.468869 3.957209 3.392917 9 H 2.130328 1.090088 2.188658 3.495487 3.923205 10 C 3.673998 2.444644 1.345029 2.486890 3.775304 11 C 4.207268 3.771081 2.484756 1.343437 2.442819 12 H 3.441911 3.923369 3.495682 2.187465 1.090240 13 H 2.184408 3.394305 3.959773 3.469167 2.134306 14 H 4.906014 4.208091 2.772163 2.144006 3.455199 15 H 4.595849 3.453701 2.141365 2.770178 4.208131 16 H 4.868131 4.655810 3.486106 2.137745 2.705323 6 7 8 9 10 6 C 0.000000 7 H 4.871810 0.000000 8 H 2.184408 4.765735 0.000000 9 H 3.443084 2.449853 2.493031 0.000000 10 C 4.214109 1.079562 4.573754 2.646103 0.000000 11 C 3.670995 4.025596 5.291649 4.646228 2.947246 12 H 2.130926 5.602920 4.306354 5.013216 4.649579 13 H 1.088627 5.927645 2.458927 4.306226 5.298613 14 H 4.596723 3.734792 5.985812 4.907616 2.715074 15 H 4.908692 1.801884 5.557930 3.726530 1.080500 16 H 4.041871 5.105014 5.924041 5.602400 4.026098 11 12 13 14 15 11 C 0.000000 12 H 2.643621 0.000000 13 H 4.570914 2.495635 0.000000 14 H 1.082393 3.725982 5.558300 0.000000 15 H 2.713645 4.906642 5.989069 2.124886 0.000000 16 H 1.080576 2.448356 4.765124 1.800926 3.732057 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.842827 -0.731514 0.063230 2 6 0 0.682999 -1.415981 0.087289 3 6 0 -0.622888 -0.741912 -0.012534 4 6 0 -0.617419 0.745225 0.000048 5 6 0 0.692716 1.411452 -0.095279 6 6 0 1.849051 0.721964 -0.057201 7 1 0 -1.765409 -2.543602 -0.136514 8 1 0 2.808201 -1.231399 0.132650 9 1 0 0.663806 -2.502111 0.178087 10 6 0 -1.753113 -1.464413 -0.110956 11 6 0 -1.739751 1.473695 0.120573 12 1 0 0.678372 2.498074 -0.182845 13 1 0 2.817925 1.215310 -0.111974 14 1 0 -2.726554 1.045589 0.241079 15 1 0 -2.734316 -1.027086 -0.226996 16 1 0 -1.748553 2.554132 0.135495 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2100080 2.3561492 1.3650731 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6668398672 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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(RPM6) = 0.874087814505E-01 A.U. after 14 cycles NFock= 13 Conv=0.97D-08 -V/T= 1.0035 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08640 -1.00848 -0.98642 -0.89956 -0.83225 Alpha occ. eigenvalues -- -0.76365 -0.71694 -0.62519 -0.60154 -0.58953 Alpha occ. eigenvalues -- -0.52491 -0.52005 -0.50470 -0.48825 -0.48349 Alpha occ. eigenvalues -- -0.44525 -0.42367 -0.39571 -0.39411 -0.31584 Alpha virt. eigenvalues -- -0.02475 0.04200 0.04223 0.09756 0.14385 Alpha virt. eigenvalues -- 0.14695 0.15775 0.17098 0.19260 0.20039 Alpha virt. eigenvalues -- 0.20154 0.21478 0.21783 0.22086 0.22207 Alpha virt. eigenvalues -- 0.22540 0.22708 0.23024 0.23128 0.24218 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138153 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169784 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.938124 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.938213 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169203 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138346 7 H 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 H 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 C 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843726 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853920 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848996 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366036 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366344 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849073 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.853752 0.000000 0.000000 0.000000 14 H 0.000000 0.841134 0.000000 0.000000 15 H 0.000000 0.000000 0.841509 0.000000 16 H 0.000000 0.000000 0.000000 0.843690 Mulliken charges: 1 1 C -0.138153 2 C -0.169784 3 C 0.061876 4 C 0.061787 5 C -0.169203 6 C -0.138346 7 H 0.156274 8 H 0.146080 9 H 0.151004 10 C -0.366036 11 C -0.366344 12 H 0.150927 13 H 0.146248 14 H 0.158866 15 H 0.158491 16 H 0.156310 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007928 2 C -0.018780 3 C 0.061876 4 C 0.061787 5 C -0.018275 6 C 0.007902 10 C -0.051271 11 C -0.051167 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2541 Y= 0.0076 Z= 0.0004 Tot= 0.2542 N-N= 1.866668398672D+02 E-N=-3.231421186495D+02 KE=-2.480485218071D+01 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 -0.000192855 -0.000584557 -0.000167526 2 6 -0.000070188 -0.000048153 -0.000451567 3 6 0.002545331 -0.000355460 0.000348443 4 6 0.000922399 0.000282965 0.000297454 5 6 -0.000472742 0.000278224 -0.000107192 6 6 0.000119144 -0.000007515 0.000202468 7 1 0.000894688 0.000017663 -0.000958100 8 1 0.000045493 0.000282041 0.000137108 9 1 -0.000054027 0.000186535 0.000162733 10 6 -0.004156206 0.000844565 0.001920975 11 6 0.001603274 0.000358893 -0.001126275 12 1 -0.000032690 -0.000159503 0.000119495 13 1 -0.000006773 -0.000023694 0.000097629 14 1 -0.001702552 -0.000160345 0.000257513 15 1 0.000723557 -0.000472000 -0.001252212 16 1 -0.000165855 -0.000439659 0.000519053 ------------------------------------------------------------------- Cartesian Forces: Max 0.004156206 RMS 0.000936599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002168712 RMS 0.000468949 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01053 0.01457 0.01599 0.01782 0.01852 Eigenvalues --- 0.02000 0.02074 0.02181 0.02432 0.02816 Eigenvalues --- 0.02825 0.02837 0.02839 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21999 0.22359 0.24353 0.24992 Eigenvalues --- 0.25000 0.32862 0.34077 0.34785 0.34802 Eigenvalues --- 0.34890 0.34972 0.35079 0.35707 0.35925 Eigenvalues --- 0.35934 0.36047 0.36590 0.53083 0.54798 Eigenvalues --- 0.56093 0.56442 RFO step: Lambda=-2.95852378D-04 EMin= 1.05310105D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01196806 RMS(Int)= 0.00028572 Iteration 2 RMS(Cart)= 0.00022444 RMS(Int)= 0.00018023 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00018023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54537 -0.00009 0.00000 -0.00017 -0.00017 2.54520 R2 2.75611 -0.00002 0.00000 -0.00002 -0.00002 2.75609 R3 2.05855 -0.00029 0.00000 -0.00083 -0.00083 2.05772 R4 2.78353 0.00019 0.00000 0.00052 0.00052 2.78405 R5 2.05997 -0.00014 0.00000 -0.00042 -0.00042 2.05955 R6 2.81040 -0.00002 0.00000 -0.00008 -0.00008 2.81033 R7 2.54174 -0.00217 0.00000 -0.00386 -0.00386 2.53787 R8 2.78336 0.00038 0.00000 0.00107 0.00107 2.78443 R9 2.53873 -0.00040 0.00000 -0.00070 -0.00070 2.53802 R10 2.54514 0.00006 0.00000 0.00013 0.00013 2.54527 R11 2.06025 -0.00017 0.00000 -0.00048 -0.00048 2.05978 R12 2.05721 -0.00005 0.00000 -0.00014 -0.00014 2.05707 R13 2.04008 -0.00011 0.00000 -0.00030 -0.00030 2.03978 R14 2.04185 -0.00045 0.00000 -0.00126 -0.00126 2.04059 R15 2.04543 -0.00138 0.00000 -0.00386 -0.00386 2.04157 R16 2.04199 -0.00053 0.00000 -0.00147 -0.00147 2.04053 A1 2.10781 -0.00023 0.00000 -0.00116 -0.00116 2.10665 A2 2.12794 0.00020 0.00000 0.00113 0.00112 2.12906 A3 2.04744 0.00003 0.00000 0.00004 0.00003 2.04747 A4 2.12897 0.00016 0.00000 0.00055 0.00055 2.12952 A5 2.12112 0.00004 0.00000 0.00047 0.00045 2.12157 A6 2.03308 -0.00020 0.00000 -0.00105 -0.00107 2.03202 A7 2.04179 0.00009 0.00000 0.00017 0.00018 2.04197 A8 2.09915 -0.00002 0.00000 0.00002 0.00001 2.09916 A9 2.14224 -0.00007 0.00000 -0.00020 -0.00021 2.14203 A10 2.04320 -0.00023 0.00000 -0.00096 -0.00098 2.04222 A11 2.14112 0.00014 0.00000 0.00073 0.00068 2.14181 A12 2.09860 0.00010 0.00000 0.00057 0.00053 2.09913 A13 2.12975 -0.00001 0.00000 -0.00009 -0.00009 2.12966 A14 2.03121 0.00004 0.00000 0.00030 0.00029 2.03150 A15 2.12211 -0.00003 0.00000 -0.00011 -0.00012 2.12198 A16 2.10465 0.00021 0.00000 0.00091 0.00091 2.10556 A17 2.04832 -0.00013 0.00000 -0.00061 -0.00062 2.04770 A18 2.13022 -0.00008 0.00000 -0.00029 -0.00029 2.12992 A19 2.15111 0.00019 0.00000 0.00220 0.00135 2.15246 A20 2.15738 0.00005 0.00000 0.00136 0.00051 2.15789 A21 1.97330 -0.00013 0.00000 0.00023 -0.00063 1.97267 A22 2.16176 -0.00037 0.00000 -0.00201 -0.00224 2.15952 A23 2.15342 0.00010 0.00000 0.00088 0.00065 2.15408 A24 1.96763 0.00030 0.00000 0.00214 0.00191 1.96954 D1 0.00561 0.00002 0.00000 0.00167 0.00167 0.00728 D2 -3.14029 -0.00017 0.00000 -0.00764 -0.00765 3.13525 D3 -3.13673 0.00014 0.00000 0.00697 0.00697 -3.12976 D4 0.00056 -0.00005 0.00000 -0.00235 -0.00235 -0.00180 D5 0.04450 0.00004 0.00000 0.00218 0.00218 0.04668 D6 -3.09915 0.00011 0.00000 0.00484 0.00484 -3.09431 D7 -3.09638 -0.00007 0.00000 -0.00288 -0.00288 -3.09926 D8 0.04316 -0.00001 0.00000 -0.00021 -0.00021 0.04294 D9 -0.10768 -0.00010 0.00000 -0.00502 -0.00502 -0.11270 D10 3.03274 -0.00019 0.00000 -0.01109 -0.01109 3.02165 D11 3.03801 0.00009 0.00000 0.00385 0.00384 3.04185 D12 -0.10475 -0.00001 0.00000 -0.00222 -0.00223 -0.10698 D13 0.15753 0.00008 0.00000 0.00450 0.00450 0.16203 D14 -2.95981 -0.00020 0.00000 -0.01187 -0.01187 -2.97168 D15 -2.98286 0.00018 0.00000 0.01073 0.01073 -2.97213 D16 0.18298 -0.00010 0.00000 -0.00564 -0.00564 0.17734 D17 -0.01614 0.00116 0.00000 0.04208 0.04207 0.02593 D18 -3.09683 -0.00118 0.00000 -0.04007 -0.04006 -3.13689 D19 3.12421 0.00106 0.00000 0.03565 0.03564 -3.12333 D20 0.04352 -0.00129 0.00000 -0.04650 -0.04649 -0.00297 D21 -0.11673 -0.00002 0.00000 -0.00099 -0.00099 -0.11771 D22 3.04121 -0.00016 0.00000 -0.00789 -0.00789 3.03332 D23 3.00124 0.00025 0.00000 0.01497 0.01496 3.01620 D24 -0.12401 0.00011 0.00000 0.00807 0.00806 -0.11595 D25 0.02654 -0.00070 0.00000 -0.02082 -0.02081 0.00573 D26 3.13665 0.00052 0.00000 0.02167 0.02168 -3.12486 D27 -3.09006 -0.00098 0.00000 -0.03768 -0.03768 -3.12773 D28 0.02005 0.00024 0.00000 0.00482 0.00481 0.02486 D29 0.01488 -0.00004 0.00000 -0.00242 -0.00242 0.01245 D30 -3.12457 -0.00010 0.00000 -0.00521 -0.00521 -3.12978 D31 3.13928 0.00011 0.00000 0.00484 0.00484 -3.13907 D32 -0.00016 0.00004 0.00000 0.00205 0.00205 0.00189 Item Value Threshold Converged? Maximum Force 0.002169 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 0.052928 0.001800 NO RMS Displacement 0.011971 0.001200 NO Predicted change in Energy=-1.497125D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.274589 0.504378 0.000960 2 6 0 0.830142 0.347243 0.755221 3 6 0 1.612763 1.496228 1.242887 4 6 0 1.218516 2.841294 0.745883 5 6 0 -0.039325 2.930867 -0.016274 6 6 0 -0.737666 1.835820 -0.373106 7 1 0 2.930848 0.335614 2.458296 8 1 0 -0.858831 -0.344761 -0.350209 9 1 0 1.185304 -0.640744 1.047717 10 6 0 2.626074 1.308618 2.104053 11 6 0 1.960560 3.940228 0.959276 12 1 0 -0.372431 3.933161 -0.285567 13 1 0 -1.661293 1.901130 -0.945470 14 1 0 2.896546 3.936643 1.498791 15 1 0 3.231756 2.110653 2.498927 16 1 0 1.677887 4.924454 0.616693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346860 0.000000 3 C 2.467437 1.473255 0.000000 4 C 2.871489 2.524126 1.487160 0.000000 5 C 2.437928 2.833071 2.524493 1.473455 0.000000 6 C 1.458459 2.438648 2.872503 2.467745 1.346899 7 H 4.042500 2.704361 2.135789 3.484662 4.656260 8 H 1.088897 2.133887 3.469290 3.958249 3.393058 9 H 2.130327 1.089868 2.188027 3.495253 3.922779 10 C 3.672009 2.443146 1.342984 2.484943 3.772510 11 C 4.209432 3.772138 2.484861 1.343064 2.443368 12 H 3.442124 3.922783 3.495112 2.187961 1.089987 13 H 2.183940 3.393252 3.958825 3.469565 2.134138 14 H 4.907141 4.207935 2.769334 2.140665 3.453454 15 H 4.595043 3.452228 2.139228 2.767695 4.207013 16 H 4.871177 4.657116 3.485555 2.137117 2.706262 6 7 8 9 10 6 C 0.000000 7 H 4.870878 0.000000 8 H 2.184065 4.765740 0.000000 9 H 3.442371 2.447433 2.494052 0.000000 10 C 4.210583 1.079403 4.571830 2.644177 0.000000 11 C 3.672084 4.022656 5.293850 4.646950 2.945980 12 H 2.130704 5.602033 4.305970 5.012463 4.646455 13 H 1.088555 5.926569 2.458110 4.305465 5.294542 14 H 4.596189 3.726827 5.987660 4.907574 2.710353 15 H 4.907181 1.800823 5.556937 3.723461 1.079832 16 H 4.044040 5.100870 5.927434 5.603557 4.023130 11 12 13 14 15 11 C 0.000000 12 H 2.644339 0.000000 13 H 4.572067 2.495153 0.000000 14 H 1.080352 3.724266 5.558023 0.000000 15 H 2.708101 4.905620 5.987462 2.108762 0.000000 16 H 1.079800 2.449600 4.767700 1.799722 3.724888 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.845671 -0.726964 0.060846 2 6 0 0.687524 -1.414000 0.087405 3 6 0 -0.620693 -0.743504 -0.009983 4 6 0 -0.620167 0.743538 0.008747 5 6 0 0.688465 1.413543 -0.089466 6 6 0 1.846618 0.726647 -0.057971 7 1 0 -1.759450 -2.547231 -0.116747 8 1 0 2.812643 -1.223879 0.121975 9 1 0 0.670693 -2.500612 0.169896 10 6 0 -1.746328 -1.467909 -0.118558 11 6 0 -1.745411 1.468513 0.118556 12 1 0 0.671221 2.499609 -0.180213 13 1 0 2.813805 1.222326 -0.119650 14 1 0 -2.731514 1.036044 0.206473 15 1 0 -2.731839 -1.033659 -0.197513 16 1 0 -1.759634 2.548220 0.118317 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2124121 2.3564552 1.3652980 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6940939943 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_XYLYLENE_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000023 0.000020 -0.001488 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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(RPM6) = 0.873256122148E-01 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 1.0035 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 -0.000099874 -0.000276663 0.000055709 2 6 -0.000509568 -0.000048940 0.000232993 3 6 0.000172075 -0.000115044 -0.000669418 4 6 -0.000458723 0.000188138 0.000493693 5 6 -0.000067123 -0.000057116 -0.000236730 6 6 0.000107605 0.000164557 0.000109032 7 1 -0.000354609 0.000034426 0.000651607 8 1 0.000104516 0.000094802 -0.000081830 9 1 0.000088633 0.000027648 -0.000069951 10 6 0.001307931 -0.000213784 -0.001122155 11 6 -0.000178603 0.000645887 0.000953226 12 1 0.000085614 -0.000074993 -0.000063559 13 1 -0.000034635 0.000003689 0.000010444 14 1 -0.000070644 -0.000152757 -0.000348256 15 1 -0.000320332 0.000022052 0.000557736 16 1 0.000227736 -0.000241903 -0.000472543 ------------------------------------------------------------------- Cartesian Forces: Max 0.001307931 RMS 0.000392152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000722851 RMS 0.000203625 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -8.32D-05 DEPred=-1.50D-04 R= 5.56D-01 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 5.0454D-01 3.0370D-01 Trust test= 5.56D-01 RLast= 1.01D-01 DXMaxT set to 3.04D-01 ITU= 1 0 Eigenvalues --- 0.01053 0.01426 0.01606 0.01774 0.01862 Eigenvalues --- 0.02006 0.02074 0.02181 0.02432 0.02746 Eigenvalues --- 0.02818 0.02833 0.04381 0.15915 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16009 0.21957 0.22348 0.24341 0.24999 Eigenvalues --- 0.25006 0.32867 0.34089 0.34753 0.34799 Eigenvalues --- 0.34853 0.34972 0.35027 0.35379 0.35899 Eigenvalues --- 0.35939 0.36052 0.36593 0.53082 0.54797 Eigenvalues --- 0.56213 0.56517 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.18309782D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.69492 0.30508 Iteration 1 RMS(Cart)= 0.00326813 RMS(Int)= 0.00004530 Iteration 2 RMS(Cart)= 0.00002661 RMS(Int)= 0.00003873 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54520 -0.00004 0.00005 -0.00014 -0.00008 2.54511 R2 2.75609 0.00007 0.00001 0.00005 0.00005 2.75614 R3 2.05772 -0.00010 0.00025 -0.00050 -0.00025 2.05747 R4 2.78405 0.00023 -0.00016 0.00068 0.00052 2.78457 R5 2.05955 -0.00001 0.00013 -0.00018 -0.00005 2.05950 R6 2.81033 0.00031 0.00002 0.00071 0.00073 2.81105 R7 2.53787 0.00056 0.00118 -0.00068 0.00050 2.53837 R8 2.78443 0.00006 -0.00033 0.00052 0.00020 2.78462 R9 2.53802 0.00021 0.00021 0.00002 0.00023 2.53825 R10 2.54527 -0.00010 -0.00004 -0.00011 -0.00015 2.54512 R11 2.05978 -0.00008 0.00015 -0.00033 -0.00018 2.05959 R12 2.05707 0.00002 0.00004 0.00000 0.00004 2.05711 R13 2.03978 0.00008 0.00009 0.00005 0.00014 2.03992 R14 2.04059 0.00004 0.00038 -0.00037 0.00002 2.04060 R15 2.04157 -0.00023 0.00118 -0.00182 -0.00065 2.04092 R16 2.04053 -0.00013 0.00045 -0.00077 -0.00032 2.04020 A1 2.10665 -0.00007 0.00035 -0.00062 -0.00027 2.10638 A2 2.12906 0.00007 -0.00034 0.00064 0.00030 2.12936 A3 2.04747 0.00000 -0.00001 -0.00002 -0.00002 2.04745 A4 2.12952 0.00008 -0.00017 0.00065 0.00048 2.13000 A5 2.12157 0.00001 -0.00014 0.00015 0.00001 2.12159 A6 2.03202 -0.00008 0.00033 -0.00078 -0.00046 2.03156 A7 2.04197 -0.00007 -0.00005 0.00021 0.00014 2.04211 A8 2.09916 -0.00002 0.00000 -0.00025 -0.00026 2.09890 A9 2.14203 0.00009 0.00007 -0.00003 0.00003 2.14206 A10 2.04222 -0.00007 0.00030 -0.00021 0.00008 2.04231 A11 2.14181 0.00013 -0.00021 0.00040 0.00020 2.14201 A12 2.09913 -0.00007 -0.00016 -0.00020 -0.00036 2.09877 A13 2.12966 0.00006 0.00003 0.00034 0.00036 2.13002 A14 2.03150 -0.00004 -0.00009 -0.00013 -0.00021 2.03129 A15 2.12198 -0.00002 0.00004 -0.00018 -0.00014 2.12184 A16 2.10556 0.00010 -0.00028 0.00061 0.00033 2.10589 A17 2.04770 -0.00005 0.00019 -0.00036 -0.00017 2.04753 A18 2.12992 -0.00005 0.00009 -0.00025 -0.00016 2.12976 A19 2.15246 0.00010 -0.00041 0.00072 0.00049 2.15294 A20 2.15789 0.00007 -0.00016 0.00032 0.00035 2.15824 A21 1.97267 -0.00015 0.00019 -0.00105 -0.00067 1.97200 A22 2.15952 -0.00008 0.00068 -0.00119 -0.00047 2.15905 A23 2.15408 -0.00005 -0.00020 -0.00002 -0.00018 2.15390 A24 1.96954 0.00014 -0.00058 0.00123 0.00069 1.97023 D1 0.00728 -0.00003 -0.00051 -0.00054 -0.00105 0.00623 D2 3.13525 0.00009 0.00233 0.00053 0.00286 3.13811 D3 -3.12976 -0.00012 -0.00213 -0.00180 -0.00392 -3.13369 D4 -0.00180 0.00000 0.00072 -0.00073 -0.00001 -0.00181 D5 0.04668 -0.00002 -0.00067 -0.00062 -0.00128 0.04540 D6 -3.09431 -0.00004 -0.00148 -0.00038 -0.00186 -3.09616 D7 -3.09926 0.00006 0.00088 0.00059 0.00146 -3.09779 D8 0.04294 0.00004 0.00007 0.00082 0.00089 0.04383 D9 -0.11270 0.00016 0.00153 0.00467 0.00620 -0.10650 D10 3.02165 -0.00003 0.00338 -0.00544 -0.00205 3.01959 D11 3.04185 0.00004 -0.00117 0.00365 0.00248 3.04433 D12 -0.10698 -0.00015 0.00068 -0.00646 -0.00578 -0.11276 D13 0.16203 -0.00022 -0.00137 -0.00749 -0.00886 0.15317 D14 -2.97168 -0.00002 0.00362 -0.00560 -0.00198 -2.97366 D15 -2.97213 -0.00002 -0.00327 0.00288 -0.00039 -2.97252 D16 0.17734 0.00018 0.00172 0.00478 0.00650 0.18384 D17 0.02593 -0.00052 -0.01283 0.00392 -0.00892 0.01701 D18 -3.13689 0.00064 0.01222 0.00317 0.01539 -3.12151 D19 -3.12333 -0.00072 -0.01087 -0.00679 -0.01766 -3.14100 D20 -0.00297 0.00044 0.01418 -0.00754 0.00664 0.00367 D21 -0.11771 0.00016 0.00030 0.00671 0.00701 -0.11070 D22 3.03332 0.00016 0.00241 0.00396 0.00637 3.03969 D23 3.01620 -0.00003 -0.00457 0.00487 0.00031 3.01651 D24 -0.11595 -0.00003 -0.00246 0.00212 -0.00034 -0.11629 D25 0.00573 0.00014 0.00635 -0.00544 0.00091 0.00664 D26 -3.12486 -0.00057 -0.00661 -0.00782 -0.01443 -3.13929 D27 -3.12773 0.00035 0.01150 -0.00349 0.00801 -3.11973 D28 0.02486 -0.00037 -0.00147 -0.00586 -0.00733 0.01754 D29 0.01245 -0.00004 0.00074 -0.00263 -0.00189 0.01056 D30 -3.12978 -0.00002 0.00159 -0.00288 -0.00129 -3.13106 D31 -3.13907 -0.00004 -0.00148 0.00026 -0.00121 -3.14028 D32 0.00189 -0.00002 -0.00063 0.00002 -0.00061 0.00128 Item Value Threshold Converged? Maximum Force 0.000723 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.011138 0.001800 NO RMS Displacement 0.003265 0.001200 NO Predicted change in Energy=-2.695634D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275134 0.504347 0.001701 2 6 0 0.830868 0.347088 0.753991 3 6 0 1.616004 1.495703 1.239314 4 6 0 1.217421 2.842116 0.748302 5 6 0 -0.039823 2.931023 -0.015117 6 6 0 -0.738224 1.836015 -0.371653 7 1 0 2.927426 0.335219 2.463049 8 1 0 -0.858893 -0.344515 -0.350533 9 1 0 1.187770 -0.641012 1.043875 10 6 0 2.629347 1.307398 2.100704 11 6 0 1.958934 3.941630 0.961320 12 1 0 -0.372720 3.933109 -0.285051 13 1 0 -1.661933 1.901453 -0.943911 14 1 0 2.897652 3.937219 1.495370 15 1 0 3.228281 2.109909 2.504821 16 1 0 1.679283 4.924126 0.611898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346815 0.000000 3 C 2.467969 1.473530 0.000000 4 C 2.872333 2.524801 1.487545 0.000000 5 C 2.438116 2.833081 2.524976 1.473558 0.000000 6 C 1.458488 2.438448 2.872876 2.468013 1.346820 7 H 4.042676 2.704917 2.136371 3.485543 4.656616 8 H 1.088766 2.133913 3.469745 3.958931 3.393012 9 H 2.130272 1.089841 2.187952 3.495772 3.922739 10 C 3.672425 2.443431 1.343248 2.485535 3.773237 11 C 4.210325 3.773095 2.485446 1.343186 2.443314 12 H 3.442115 3.922726 3.495663 2.187838 1.089890 13 H 2.183873 3.393078 3.959290 3.469743 2.133991 14 H 4.907365 4.208358 2.769330 2.140219 3.452935 15 H 4.595362 3.452612 2.139672 2.768582 4.207709 16 H 4.870988 4.657174 3.485934 2.136981 2.705722 6 7 8 9 10 6 C 0.000000 7 H 4.870823 0.000000 8 H 2.183969 4.765973 0.000000 9 H 3.442214 2.448160 2.494216 0.000000 10 C 4.211000 1.079480 4.572220 2.644113 0.000000 11 C 3.672205 4.024844 5.294539 4.647808 2.947342 12 H 2.130468 5.602485 4.305661 5.012360 4.647428 13 H 1.088577 5.926440 2.457914 4.305372 5.295060 14 H 4.595697 3.729838 5.987674 4.907927 2.711895 15 H 4.907371 1.800495 5.557179 3.723656 1.079841 16 H 4.043283 5.103204 5.926820 5.603477 4.024908 11 12 13 14 15 11 C 0.000000 12 H 2.643884 0.000000 13 H 4.571970 2.494753 0.000000 14 H 1.080010 3.723608 5.557361 0.000000 15 H 2.710875 4.906593 5.987604 2.113615 0.000000 16 H 1.079629 2.448949 4.766636 1.799704 3.728589 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.846036 -0.726909 0.059646 2 6 0 0.687965 -1.413940 0.087392 3 6 0 -0.620993 -0.743767 -0.006362 4 6 0 -0.620685 0.743722 0.006471 5 6 0 0.688304 1.413638 -0.089104 6 6 0 1.846422 0.726808 -0.058216 7 1 0 -1.758319 -2.548273 -0.126055 8 1 0 2.813068 -1.223307 0.121693 9 1 0 0.671178 -2.500376 0.171833 10 6 0 -1.746349 -1.468904 -0.116202 11 6 0 -1.745700 1.469230 0.116597 12 1 0 0.671185 2.499761 -0.178017 13 1 0 2.813531 1.222778 -0.119163 14 1 0 -2.730968 1.036814 0.209799 15 1 0 -2.731231 -1.035408 -0.206453 16 1 0 -1.758448 2.548750 0.125021 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2108381 2.3562624 1.3648992 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6815051870 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_XYLYLENE_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000020 -0.000004 -0.000059 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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(RPM6) = 0.872988444505E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 1.0035 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 0.000019572 -0.000133894 -0.000019268 2 6 0.000003922 0.000045248 -0.000128175 3 6 -0.000263662 0.000058041 0.000128359 4 6 0.000043076 -0.000107684 -0.000133898 5 6 -0.000069875 -0.000030151 0.000080839 6 6 0.000042610 0.000085150 0.000080162 7 1 0.000020706 0.000000074 0.000058958 8 1 0.000008599 0.000047250 0.000021982 9 1 0.000033684 0.000009129 0.000013997 10 6 0.000087931 -0.000007788 -0.000124445 11 6 0.000119557 0.000197525 0.000086938 12 1 0.000059305 -0.000016672 -0.000062046 13 1 -0.000026812 0.000002380 -0.000010304 14 1 -0.000088764 -0.000052164 0.000024484 15 1 0.000032868 -0.000019333 0.000028822 16 1 -0.000022713 -0.000077112 -0.000046406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263662 RMS 0.000080178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087944 RMS 0.000036293 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.68D-05 DEPred=-2.70D-05 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 3.66D-02 DXNew= 5.1077D-01 1.0984D-01 Trust test= 9.93D-01 RLast= 3.66D-02 DXMaxT set to 3.04D-01 ITU= 1 1 0 Eigenvalues --- 0.01036 0.01419 0.01638 0.01847 0.01916 Eigenvalues --- 0.02006 0.02077 0.02174 0.02430 0.02648 Eigenvalues --- 0.02818 0.02833 0.04398 0.15705 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.21900 0.22336 0.24340 0.24997 Eigenvalues --- 0.24999 0.33013 0.34080 0.34666 0.34800 Eigenvalues --- 0.34825 0.34971 0.35062 0.35275 0.35894 Eigenvalues --- 0.35935 0.36047 0.36587 0.53084 0.54778 Eigenvalues --- 0.56176 0.56446 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.58235611D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90834 0.05617 0.03548 Iteration 1 RMS(Cart)= 0.00131543 RMS(Int)= 0.00000413 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000398 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54511 -0.00004 0.00001 -0.00009 -0.00008 2.54504 R2 2.75614 0.00004 0.00000 0.00011 0.00011 2.75625 R3 2.05747 -0.00005 0.00005 -0.00020 -0.00015 2.05732 R4 2.78457 -0.00002 -0.00007 0.00004 -0.00003 2.78454 R5 2.05950 0.00001 0.00002 -0.00001 0.00001 2.05951 R6 2.81105 -0.00006 -0.00006 -0.00006 -0.00013 2.81093 R7 2.53837 0.00009 0.00009 0.00005 0.00014 2.53851 R8 2.78462 -0.00004 -0.00006 -0.00003 -0.00008 2.78454 R9 2.53825 0.00007 0.00000 0.00012 0.00012 2.53838 R10 2.54512 -0.00005 0.00001 -0.00010 -0.00009 2.54504 R11 2.05959 -0.00002 0.00003 -0.00010 -0.00006 2.05953 R12 2.05711 0.00003 0.00000 0.00008 0.00008 2.05719 R13 2.03992 0.00003 0.00000 0.00007 0.00007 2.03999 R14 2.04060 0.00001 0.00004 -0.00001 0.00003 2.04063 R15 2.04092 -0.00006 0.00020 -0.00043 -0.00023 2.04069 R16 2.04020 -0.00005 0.00008 -0.00024 -0.00016 2.04005 A1 2.10638 -0.00005 0.00007 -0.00030 -0.00023 2.10614 A2 2.12936 0.00004 -0.00007 0.00028 0.00021 2.12958 A3 2.04745 0.00001 0.00000 0.00002 0.00002 2.04747 A4 2.13000 0.00002 -0.00006 0.00015 0.00008 2.13008 A5 2.12159 0.00003 -0.00002 0.00021 0.00019 2.12178 A6 2.03156 -0.00005 0.00008 -0.00036 -0.00028 2.03128 A7 2.04211 0.00001 -0.00002 0.00004 0.00002 2.04213 A8 2.09890 -0.00001 0.00002 -0.00003 -0.00001 2.09889 A9 2.14206 0.00000 0.00000 0.00002 0.00002 2.14208 A10 2.04231 -0.00001 0.00003 -0.00011 -0.00009 2.04222 A11 2.14201 0.00001 -0.00004 0.00012 0.00008 2.14209 A12 2.09877 0.00000 0.00001 0.00001 0.00002 2.09880 A13 2.13002 0.00001 -0.00003 0.00008 0.00005 2.13007 A14 2.03129 -0.00002 0.00001 -0.00011 -0.00010 2.03119 A15 2.12184 0.00001 0.00002 0.00003 0.00005 2.12189 A16 2.10589 0.00002 -0.00006 0.00016 0.00010 2.10599 A17 2.04753 -0.00001 0.00004 -0.00009 -0.00005 2.04748 A18 2.12976 -0.00001 0.00003 -0.00008 -0.00005 2.12971 A19 2.15294 0.00003 -0.00009 0.00030 0.00022 2.15317 A20 2.15824 0.00003 -0.00005 0.00022 0.00019 2.15842 A21 1.97200 -0.00006 0.00008 -0.00052 -0.00041 1.97159 A22 2.15905 -0.00004 0.00012 -0.00040 -0.00027 2.15878 A23 2.15390 -0.00005 -0.00001 -0.00029 -0.00029 2.15361 A24 1.97023 0.00009 -0.00013 0.00068 0.00056 1.97079 D1 0.00623 0.00002 0.00004 0.00096 0.00099 0.00722 D2 3.13811 0.00001 0.00001 0.00062 0.00063 3.13874 D3 -3.13369 0.00002 0.00011 0.00048 0.00059 -3.13310 D4 -0.00181 0.00001 0.00008 0.00014 0.00023 -0.00158 D5 0.04540 0.00001 0.00004 0.00039 0.00043 0.04582 D6 -3.09616 -0.00001 0.00000 -0.00084 -0.00084 -3.09700 D7 -3.09779 0.00001 -0.00003 0.00084 0.00081 -3.09698 D8 0.04383 -0.00001 -0.00007 -0.00038 -0.00045 0.04338 D9 -0.10650 -0.00004 -0.00039 -0.00103 -0.00142 -0.10792 D10 3.01959 0.00002 0.00058 0.00095 0.00154 3.02113 D11 3.04433 -0.00003 -0.00036 -0.00071 -0.00108 3.04326 D12 -0.11276 0.00004 0.00061 0.00127 0.00188 -0.11088 D13 0.15317 0.00003 0.00065 -0.00016 0.00049 0.15366 D14 -2.97366 0.00001 0.00060 -0.00133 -0.00073 -2.97439 D15 -2.97252 -0.00004 -0.00035 -0.00219 -0.00254 -2.97506 D16 0.18384 -0.00006 -0.00040 -0.00336 -0.00376 0.18008 D17 0.01701 -0.00006 -0.00068 -0.00222 -0.00290 0.01411 D18 -3.12151 -0.00004 0.00001 -0.00131 -0.00130 -3.12280 D19 -3.14100 0.00001 0.00035 -0.00012 0.00023 -3.14077 D20 0.00367 0.00003 0.00104 0.00079 0.00183 0.00550 D21 -0.11070 0.00000 -0.00061 0.00147 0.00086 -0.10984 D22 3.03969 0.00003 -0.00030 0.00207 0.00176 3.04145 D23 3.01651 0.00003 -0.00056 0.00261 0.00205 3.01856 D24 -0.11629 0.00005 -0.00025 0.00321 0.00295 -0.11334 D25 0.00664 -0.00004 0.00066 -0.00154 -0.00088 0.00575 D26 -3.13929 -0.00002 0.00055 -0.00157 -0.00102 -3.14031 D27 -3.11973 -0.00006 0.00060 -0.00274 -0.00214 -3.12187 D28 0.01754 -0.00005 0.00050 -0.00278 -0.00228 0.01526 D29 0.01056 -0.00003 0.00026 -0.00162 -0.00136 0.00921 D30 -3.13106 0.00000 0.00030 -0.00033 -0.00003 -3.13110 D31 -3.14028 -0.00005 -0.00006 -0.00224 -0.00231 3.14060 D32 0.00128 -0.00003 -0.00002 -0.00096 -0.00098 0.00030 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.005935 0.001800 NO RMS Displacement 0.001315 0.001200 NO Predicted change in Energy=-9.846527D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275656 0.504276 0.002257 2 6 0 0.830545 0.347177 0.754214 3 6 0 1.615341 1.495833 1.239941 4 6 0 1.217357 2.842111 0.748275 5 6 0 -0.039500 2.930944 -0.015705 6 6 0 -0.738486 1.836050 -0.371270 7 1 0 2.928090 0.335180 2.462487 8 1 0 -0.859519 -0.344460 -0.349868 9 1 0 1.187928 -0.640799 1.043954 10 6 0 2.630119 1.307269 2.099701 11 6 0 1.958354 3.941846 0.962355 12 1 0 -0.371101 3.932892 -0.287611 13 1 0 -1.661974 1.901534 -0.943955 14 1 0 2.895730 3.937511 1.498511 15 1 0 3.229774 2.109547 2.503254 16 1 0 1.679256 4.923912 0.611538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346775 0.000000 3 C 2.467979 1.473515 0.000000 4 C 2.872474 2.524749 1.487478 0.000000 5 C 2.438198 2.832950 2.524815 1.473515 0.000000 6 C 1.458546 2.438302 2.872674 2.467968 1.346775 7 H 4.042934 2.705186 2.136596 3.485661 4.656825 8 H 1.088688 2.133934 3.469741 3.958986 3.392988 9 H 2.130354 1.089847 2.187759 3.495562 3.922601 10 C 3.672547 2.443476 1.343323 2.485556 3.773344 11 C 4.210638 3.773185 2.485496 1.343251 2.443347 12 H 3.442170 3.922589 3.495514 2.187706 1.089858 13 H 2.183924 3.393002 3.959141 3.469709 2.133954 14 H 4.907501 4.208262 2.769123 2.140021 3.452767 15 H 4.595642 3.452736 2.139859 2.768831 4.208087 16 H 4.870944 4.656949 3.485786 2.136807 2.705454 6 7 8 9 10 6 C 0.000000 7 H 4.870993 0.000000 8 H 2.183971 4.766260 0.000000 9 H 3.442195 2.448047 2.494513 0.000000 10 C 4.211034 1.079518 4.572327 2.643764 0.000000 11 C 3.672313 4.024777 5.294786 4.647672 2.947172 12 H 2.130426 5.602787 4.305597 5.012213 4.647630 13 H 1.088617 5.926720 2.457919 4.305483 5.295192 14 H 4.595623 3.729221 5.987794 4.907559 2.711116 15 H 4.907624 1.800293 5.557407 3.723318 1.079857 16 H 4.043054 5.103142 5.926671 5.603070 4.024783 11 12 13 14 15 11 C 0.000000 12 H 2.643644 0.000000 13 H 4.572053 2.494706 0.000000 14 H 1.079887 3.723229 5.557294 0.000000 15 H 2.710756 4.907118 5.987965 2.112474 0.000000 16 H 1.079547 2.448378 4.766357 1.799866 3.728719 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.846159 -0.727052 0.059127 2 6 0 0.688015 -1.413872 0.087118 3 6 0 -0.620872 -0.743674 -0.007197 4 6 0 -0.620644 0.743740 0.006628 5 6 0 0.688357 1.413652 -0.088134 6 6 0 1.846409 0.726753 -0.058361 7 1 0 -1.758613 -2.548287 -0.125345 8 1 0 2.813158 -1.223360 0.121035 9 1 0 0.670852 -2.500284 0.171855 10 6 0 -1.746467 -1.468888 -0.114985 11 6 0 -1.745850 1.469253 0.115549 12 1 0 0.671244 2.499939 -0.174615 13 1 0 2.813542 1.222835 -0.118745 14 1 0 -2.731119 1.036600 0.206174 15 1 0 -2.731536 -1.035597 -0.204370 16 1 0 -1.758176 2.548683 0.125551 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2111274 2.3562073 1.3648357 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6824526426 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_XYLYLENE_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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(RPM6) = 0.872976769562E-01 A.U. after 9 cycles NFock= 8 Conv=0.36D-08 -V/T= 1.0035 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 -0.000005757 -0.000046895 -0.000012252 2 6 -0.000019842 0.000019451 0.000013154 3 6 0.000022570 0.000009998 -0.000007450 4 6 -0.000009219 -0.000034769 0.000014272 5 6 -0.000000125 -0.000007263 -0.000008975 6 6 0.000022433 0.000015415 -0.000012295 7 1 0.000016169 0.000004518 0.000005401 8 1 0.000000604 0.000019274 0.000007430 9 1 0.000015666 -0.000004529 0.000002730 10 6 -0.000051414 -0.000001634 -0.000031466 11 6 0.000038325 0.000080064 0.000031524 12 1 0.000013381 0.000003235 -0.000023057 13 1 -0.000027053 -0.000000212 0.000020407 14 1 -0.000018031 -0.000024009 0.000023652 15 1 0.000022645 -0.000009702 -0.000002271 16 1 -0.000020354 -0.000022944 -0.000020805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080064 RMS 0.000022982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042582 RMS 0.000014094 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.17D-06 DEPred=-9.85D-07 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 9.22D-03 DXNew= 5.1077D-01 2.7667D-02 Trust test= 1.19D+00 RLast= 9.22D-03 DXMaxT set to 3.04D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00673 0.01391 0.01616 0.01832 0.02005 Eigenvalues --- 0.02051 0.02133 0.02286 0.02478 0.02686 Eigenvalues --- 0.02818 0.02908 0.04476 0.15144 0.15985 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16024 0.21864 0.22321 0.24320 0.24996 Eigenvalues --- 0.25013 0.32984 0.34106 0.34655 0.34801 Eigenvalues --- 0.34804 0.34961 0.35064 0.35399 0.35889 Eigenvalues --- 0.35930 0.36055 0.36586 0.53083 0.54870 Eigenvalues --- 0.56293 0.56845 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.76271371D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.48225 -0.37911 -0.06330 -0.03983 Iteration 1 RMS(Cart)= 0.00239652 RMS(Int)= 0.00000493 Iteration 2 RMS(Cart)= 0.00000287 RMS(Int)= 0.00000453 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54504 0.00000 -0.00005 0.00002 -0.00003 2.54501 R2 2.75625 0.00001 0.00006 0.00002 0.00008 2.75633 R3 2.05732 -0.00002 -0.00013 -0.00002 -0.00015 2.05717 R4 2.78454 0.00000 0.00006 -0.00004 0.00002 2.78456 R5 2.05951 0.00001 -0.00002 0.00006 0.00004 2.05955 R6 2.81093 -0.00001 0.00001 -0.00006 -0.00005 2.81088 R7 2.53851 -0.00003 -0.00003 0.00000 -0.00003 2.53848 R8 2.78454 0.00001 0.00002 0.00001 0.00003 2.78457 R9 2.53838 0.00003 0.00005 0.00008 0.00013 2.53851 R10 2.54504 0.00000 -0.00005 0.00002 -0.00003 2.54500 R11 2.05953 0.00000 -0.00007 0.00005 -0.00002 2.05952 R12 2.05719 0.00001 0.00004 0.00004 0.00008 2.05727 R13 2.03999 0.00000 0.00004 0.00000 0.00004 2.04003 R14 2.04063 0.00000 -0.00003 0.00005 0.00002 2.04065 R15 2.04069 0.00000 -0.00033 0.00017 -0.00017 2.04053 R16 2.04005 -0.00001 -0.00017 0.00005 -0.00012 2.03993 A1 2.10614 -0.00002 -0.00019 0.00000 -0.00019 2.10595 A2 2.12958 0.00002 0.00018 0.00004 0.00022 2.12980 A3 2.04747 0.00000 0.00001 -0.00004 -0.00003 2.04744 A4 2.13008 0.00001 0.00011 0.00005 0.00016 2.13024 A5 2.12178 0.00001 0.00011 0.00002 0.00013 2.12191 A6 2.03128 -0.00002 -0.00022 -0.00006 -0.00029 2.03099 A7 2.04213 0.00001 0.00003 0.00011 0.00014 2.04227 A8 2.09889 -0.00002 -0.00003 -0.00012 -0.00015 2.09874 A9 2.14208 0.00001 0.00001 0.00002 0.00002 2.14211 A10 2.04222 -0.00001 -0.00007 0.00008 0.00000 2.04222 A11 2.14209 0.00001 0.00009 -0.00002 0.00007 2.14215 A12 2.09880 0.00000 0.00000 -0.00006 -0.00006 2.09874 A13 2.13007 0.00000 0.00006 0.00007 0.00013 2.13019 A14 2.03119 0.00000 -0.00006 -0.00004 -0.00010 2.03109 A15 2.12189 0.00000 0.00000 -0.00003 -0.00002 2.12186 A16 2.10599 0.00000 0.00012 -0.00001 0.00011 2.10610 A17 2.04748 0.00000 -0.00007 -0.00001 -0.00008 2.04740 A18 2.12971 0.00000 -0.00005 0.00003 -0.00002 2.12969 A19 2.15317 0.00001 0.00021 0.00002 0.00021 2.15337 A20 2.15842 0.00001 0.00015 0.00007 0.00020 2.15862 A21 1.97159 -0.00002 -0.00029 -0.00009 -0.00040 1.97118 A22 2.15878 -0.00002 -0.00027 -0.00001 -0.00028 2.15850 A23 2.15361 -0.00003 -0.00013 -0.00022 -0.00035 2.15326 A24 1.97079 0.00004 0.00042 0.00023 0.00064 1.97142 D1 0.00722 0.00001 0.00044 0.00028 0.00072 0.00794 D2 3.13874 0.00001 0.00030 0.00077 0.00107 3.13981 D3 -3.13310 0.00001 0.00016 0.00006 0.00022 -3.13288 D4 -0.00158 0.00001 0.00001 0.00055 0.00057 -0.00102 D5 0.04582 0.00000 0.00016 -0.00066 -0.00050 0.04532 D6 -3.09700 0.00001 -0.00040 0.00025 -0.00015 -3.09715 D7 -3.09698 0.00000 0.00043 -0.00045 -0.00002 -3.09700 D8 0.04338 0.00001 -0.00014 0.00047 0.00033 0.04371 D9 -0.10792 0.00000 -0.00024 0.00120 0.00096 -0.10696 D10 3.02113 0.00001 0.00009 0.00148 0.00156 3.02269 D11 3.04326 0.00000 -0.00011 0.00074 0.00063 3.04388 D12 -0.11088 0.00000 0.00022 0.00101 0.00123 -0.10965 D13 0.15366 -0.00002 -0.00050 -0.00226 -0.00276 0.15090 D14 -2.97439 -0.00002 -0.00103 -0.00251 -0.00354 -2.97793 D15 -2.97506 -0.00002 -0.00084 -0.00254 -0.00338 -2.97844 D16 0.18008 -0.00002 -0.00137 -0.00279 -0.00416 0.17593 D17 0.01411 0.00000 -0.00064 -0.00018 -0.00082 0.01329 D18 -3.12280 -0.00002 -0.00063 -0.00021 -0.00084 -3.12365 D19 -3.14077 0.00001 -0.00029 0.00011 -0.00018 -3.14095 D20 0.00550 -0.00001 -0.00028 0.00008 -0.00020 0.00530 D21 -0.10984 0.00002 0.00110 0.00201 0.00311 -0.10673 D22 3.04145 0.00001 0.00119 0.00133 0.00253 3.04397 D23 3.01856 0.00003 0.00162 0.00225 0.00387 3.02243 D24 -0.11334 0.00002 0.00171 0.00157 0.00328 -0.11005 D25 0.00575 -0.00002 -0.00116 -0.00012 -0.00128 0.00447 D26 -3.14031 -0.00001 -0.00112 0.00001 -0.00110 -3.14141 D27 -3.12187 -0.00002 -0.00171 -0.00038 -0.00209 -3.12395 D28 0.01526 -0.00001 -0.00166 -0.00024 -0.00191 0.01335 D29 0.00921 -0.00001 -0.00095 -0.00055 -0.00150 0.00771 D30 -3.13110 -0.00002 -0.00036 -0.00151 -0.00186 -3.13296 D31 3.14060 0.00000 -0.00104 0.00016 -0.00088 3.13972 D32 0.00030 -0.00002 -0.00045 -0.00079 -0.00125 -0.00094 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.009777 0.001800 NO RMS Displacement 0.002396 0.001200 NO Predicted change in Energy=-4.155353D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.276585 0.504192 0.003361 2 6 0 0.829746 0.347257 0.755134 3 6 0 1.615399 1.495842 1.239668 4 6 0 1.217475 2.842137 0.748081 5 6 0 -0.038309 2.930723 -0.017722 6 6 0 -0.738167 1.835958 -0.371898 7 1 0 2.929391 0.334944 2.460849 8 1 0 -0.861188 -0.344368 -0.347720 9 1 0 1.187026 -0.640595 1.045500 10 6 0 2.631400 1.306984 2.097889 11 6 0 1.957147 3.942390 0.964511 12 1 0 -0.368643 3.932521 -0.291680 13 1 0 -1.661763 1.901506 -0.944482 14 1 0 2.892691 3.938345 1.503685 15 1 0 3.232433 2.108894 2.500145 16 1 0 1.678205 4.924095 0.612757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346759 0.000000 3 C 2.468082 1.473524 0.000000 4 C 2.872771 2.524839 1.487451 0.000000 5 C 2.438293 2.832865 2.524809 1.473531 0.000000 6 C 1.458588 2.438193 2.872647 2.468053 1.346757 7 H 4.043041 2.705204 2.136714 3.485721 4.657105 8 H 1.088610 2.133984 3.469821 3.959221 3.392970 9 H 2.130434 1.089868 2.187594 3.495542 3.922525 10 C 3.672588 2.443363 1.343305 2.485530 3.773551 11 C 4.211243 3.773573 2.485578 1.343321 2.443378 12 H 3.442233 3.922509 3.495548 2.187649 1.089850 13 H 2.183944 3.392934 3.959150 3.469808 2.133958 14 H 4.908023 4.208561 2.768935 2.139850 3.452643 15 H 4.595890 3.452728 2.139961 2.769012 4.208659 16 H 4.871150 4.656994 3.485667 2.136616 2.705079 6 7 8 9 10 6 C 0.000000 7 H 4.871190 0.000000 8 H 2.183927 4.766342 0.000000 9 H 3.442195 2.447596 2.494793 0.000000 10 C 4.211133 1.079538 4.572323 2.643256 0.000000 11 C 3.672569 4.024668 5.295399 4.647945 2.946952 12 H 2.130390 5.603214 4.305522 5.012140 4.647983 13 H 1.088659 5.926980 2.457843 4.305567 5.295349 14 H 4.595756 3.728540 5.988400 4.907741 2.710242 15 H 4.908033 1.800077 5.557568 3.722818 1.079866 16 H 4.042893 5.103060 5.926865 5.603061 4.024635 11 12 13 14 15 11 C 0.000000 12 H 2.643371 0.000000 13 H 4.572305 2.494661 0.000000 14 H 1.079800 3.722857 5.557453 0.000000 15 H 2.710393 4.907917 5.988457 2.110746 0.000000 16 H 1.079483 2.447613 4.766175 1.800120 3.728701 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.846457 -0.727005 0.057667 2 6 0 0.688324 -1.413808 0.085827 3 6 0 -0.620721 -0.743695 -0.007026 4 6 0 -0.620783 0.743692 0.006801 5 6 0 0.688263 1.413854 -0.085799 6 6 0 1.846371 0.727015 -0.057666 7 1 0 -1.758439 -2.548578 -0.123391 8 1 0 2.813527 -1.223161 0.118287 9 1 0 0.671035 -2.500287 0.169953 10 6 0 -1.746317 -1.469160 -0.112867 11 6 0 -1.746387 1.469124 0.112993 12 1 0 0.671059 2.500322 -0.169845 13 1 0 2.813448 1.223281 -0.118174 14 1 0 -2.731729 1.036125 0.200059 15 1 0 -2.731749 -1.036289 -0.200376 16 1 0 -1.758384 2.548485 0.123918 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2114351 2.3561439 1.3646377 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6819727192 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_XYLYLENE_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000001 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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(RPM6) = 0.872970607609E-01 A.U. after 9 cycles NFock= 8 Conv=0.53D-08 -V/T= 1.0035 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 0.000020857 0.000034994 -0.000021745 2 6 -0.000003603 -0.000001755 0.000038437 3 6 0.000032411 0.000010790 -0.000035542 4 6 -0.000009739 0.000000912 0.000010448 5 6 0.000026484 -0.000004179 -0.000000717 6 6 -0.000027053 -0.000016195 0.000006491 7 1 0.000001552 0.000000867 -0.000016437 8 1 -0.000008980 -0.000011792 0.000002780 9 1 -0.000015301 -0.000009820 0.000007229 10 6 -0.000007431 -0.000015320 0.000017780 11 6 -0.000051009 -0.000034598 -0.000000883 12 1 0.000000614 0.000009070 -0.000018459 13 1 0.000007289 -0.000001297 -0.000000698 14 1 0.000036450 0.000007674 0.000012788 15 1 0.000004645 0.000006354 -0.000008416 16 1 -0.000007185 0.000024294 0.000006944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051009 RMS 0.000018348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037937 RMS 0.000010595 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.16D-07 DEPred=-4.16D-07 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.10D-02 DXMaxT set to 3.04D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00271 0.01437 0.01677 0.01865 0.02012 Eigenvalues --- 0.02067 0.02138 0.02426 0.02487 0.02816 Eigenvalues --- 0.02829 0.03409 0.04425 0.15908 0.15992 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16011 Eigenvalues --- 0.16522 0.22162 0.22416 0.24385 0.24998 Eigenvalues --- 0.25018 0.33017 0.34108 0.34793 0.34799 Eigenvalues --- 0.34935 0.35009 0.35086 0.35842 0.35926 Eigenvalues --- 0.36034 0.36504 0.37012 0.53086 0.54976 Eigenvalues --- 0.56506 0.56750 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-4.96855885D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.57193 -0.47487 -0.08181 -0.00911 -0.00614 Iteration 1 RMS(Cart)= 0.00332550 RMS(Int)= 0.00000305 Iteration 2 RMS(Cart)= 0.00000470 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54501 0.00001 -0.00003 -0.00001 -0.00004 2.54497 R2 2.75633 -0.00001 0.00006 -0.00004 0.00001 2.75635 R3 2.05717 0.00001 -0.00011 0.00002 -0.00009 2.05708 R4 2.78456 0.00000 0.00002 0.00001 0.00003 2.78458 R5 2.05955 0.00001 0.00002 0.00002 0.00005 2.05960 R6 2.81088 0.00000 -0.00003 0.00001 -0.00002 2.81085 R7 2.53848 0.00000 -0.00002 0.00004 0.00001 2.53849 R8 2.78457 0.00000 0.00002 -0.00002 -0.00001 2.78456 R9 2.53851 -0.00001 0.00009 0.00000 0.00009 2.53860 R10 2.54500 0.00001 -0.00003 -0.00001 -0.00004 2.54496 R11 2.05952 0.00001 -0.00002 0.00003 0.00001 2.05953 R12 2.05727 -0.00001 0.00005 -0.00001 0.00005 2.05731 R13 2.04003 -0.00001 0.00003 0.00000 0.00002 2.04006 R14 2.04065 0.00000 0.00001 0.00002 0.00003 2.04068 R15 2.04053 0.00004 -0.00015 0.00009 -0.00006 2.04046 R16 2.03993 0.00002 -0.00010 0.00005 -0.00005 2.03988 A1 2.10595 0.00001 -0.00014 0.00004 -0.00011 2.10584 A2 2.12980 -0.00001 0.00016 -0.00002 0.00014 2.12993 A3 2.04744 0.00000 -0.00001 -0.00001 -0.00003 2.04741 A4 2.13024 -0.00001 0.00011 0.00004 0.00015 2.13040 A5 2.12191 -0.00001 0.00010 -0.00008 0.00002 2.12193 A6 2.03099 0.00002 -0.00021 0.00003 -0.00017 2.03082 A7 2.04227 0.00000 0.00008 0.00008 0.00016 2.04243 A8 2.09874 -0.00001 -0.00009 -0.00011 -0.00020 2.09855 A9 2.14211 0.00001 0.00001 0.00003 0.00004 2.14215 A10 2.04222 0.00001 -0.00001 0.00010 0.00008 2.04231 A11 2.14215 0.00000 0.00005 0.00000 0.00006 2.14221 A12 2.09874 -0.00001 -0.00004 -0.00010 -0.00013 2.09860 A13 2.13019 0.00000 0.00008 0.00007 0.00015 2.13035 A14 2.03109 0.00000 -0.00007 -0.00001 -0.00008 2.03101 A15 2.12186 0.00000 -0.00001 -0.00006 -0.00007 2.12180 A16 2.10610 -0.00001 0.00008 -0.00001 0.00007 2.10617 A17 2.04740 0.00000 -0.00006 0.00000 -0.00006 2.04735 A18 2.12969 0.00000 -0.00002 0.00001 -0.00001 2.12967 A19 2.15337 -0.00001 0.00016 0.00000 0.00015 2.15353 A20 2.15862 0.00000 0.00014 0.00002 0.00015 2.15877 A21 1.97118 0.00001 -0.00028 -0.00002 -0.00031 1.97088 A22 2.15850 0.00001 -0.00021 0.00000 -0.00021 2.15829 A23 2.15326 0.00000 -0.00023 -0.00004 -0.00027 2.15298 A24 1.97142 -0.00001 0.00044 0.00004 0.00048 1.97190 D1 0.00794 -0.00001 0.00050 -0.00030 0.00020 0.00814 D2 3.13981 0.00000 0.00067 -0.00003 0.00064 3.14045 D3 -3.13288 0.00000 0.00016 -0.00014 0.00002 -3.13286 D4 -0.00102 0.00000 0.00033 0.00013 0.00046 -0.00055 D5 0.04532 0.00000 -0.00025 -0.00047 -0.00072 0.04460 D6 -3.09715 0.00000 -0.00017 -0.00078 -0.00095 -3.09810 D7 -3.09700 -0.00001 0.00007 -0.00062 -0.00055 -3.09755 D8 0.04371 -0.00001 0.00016 -0.00093 -0.00078 0.04293 D9 -0.10696 0.00002 0.00047 0.00186 0.00233 -0.10463 D10 3.02269 0.00001 0.00094 0.00181 0.00276 3.02545 D11 3.04388 0.00002 0.00031 0.00160 0.00191 3.04579 D12 -0.10965 0.00001 0.00078 0.00155 0.00234 -0.10731 D13 0.15090 -0.00002 -0.00164 -0.00259 -0.00423 0.14667 D14 -2.97793 -0.00002 -0.00220 -0.00289 -0.00509 -2.98302 D15 -2.97844 -0.00001 -0.00212 -0.00255 -0.00467 -2.98310 D16 0.17593 -0.00001 -0.00268 -0.00285 -0.00553 0.17040 D17 0.01329 0.00002 -0.00063 0.00008 -0.00055 0.01274 D18 -3.12365 0.00000 -0.00062 -0.00010 -0.00072 -3.12437 D19 -3.14095 0.00001 -0.00013 0.00004 -0.00010 -3.14104 D20 0.00530 -0.00001 -0.00012 -0.00015 -0.00027 0.00503 D21 -0.10673 0.00001 0.00196 0.00197 0.00393 -0.10280 D22 3.04397 0.00001 0.00166 0.00213 0.00380 3.04777 D23 3.02243 0.00001 0.00251 0.00227 0.00477 3.02720 D24 -0.11005 0.00001 0.00221 0.00243 0.00464 -0.10542 D25 0.00447 0.00001 -0.00093 0.00014 -0.00079 0.00368 D26 -3.14141 0.00001 -0.00082 0.00021 -0.00061 3.14117 D27 -3.12395 0.00000 -0.00151 -0.00018 -0.00169 -3.12564 D28 0.01335 0.00001 -0.00139 -0.00010 -0.00150 0.01186 D29 0.00771 0.00000 -0.00103 -0.00042 -0.00145 0.00626 D30 -3.13296 0.00000 -0.00112 -0.00010 -0.00122 -3.13417 D31 3.13972 0.00000 -0.00072 -0.00059 -0.00131 3.13841 D32 -0.00094 0.00000 -0.00080 -0.00027 -0.00107 -0.00202 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.011634 0.001800 NO RMS Displacement 0.003325 0.001200 NO Predicted change in Energy=-3.418643D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.277759 0.504171 0.004822 2 6 0 0.828453 0.347360 0.756759 3 6 0 1.615561 1.495813 1.239288 4 6 0 1.217493 2.842157 0.747989 5 6 0 -0.036857 2.930441 -0.020189 6 6 0 -0.737662 1.835832 -0.372892 7 1 0 2.931530 0.334514 2.458143 8 1 0 -0.863402 -0.344240 -0.344735 9 1 0 1.184933 -0.640396 1.048523 10 6 0 2.633378 1.306555 2.095277 11 6 0 1.955333 3.943083 0.967514 12 1 0 -0.365414 3.932024 -0.297087 13 1 0 -1.660782 1.901384 -0.946287 14 1 0 2.889017 3.939477 1.509841 15 1 0 3.236186 2.108064 2.495715 16 1 0 1.676250 4.924586 0.615396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346739 0.000000 3 C 2.468182 1.473539 0.000000 4 C 2.873022 2.524963 1.487439 0.000000 5 C 2.438329 2.832794 2.524861 1.473528 0.000000 6 C 1.458596 2.438110 2.872698 2.468135 1.346735 7 H 4.043155 2.705144 2.136819 3.485803 4.657498 8 H 1.088562 2.134004 3.469896 3.959456 3.392941 9 H 2.130449 1.089892 2.187514 3.495648 3.922473 10 C 3.672676 2.443244 1.343312 2.485556 3.773905 11 C 4.211840 3.774056 2.485646 1.343368 2.443322 12 H 3.442239 3.922464 3.495687 2.187598 1.089857 13 H 2.183934 3.392882 3.959249 3.469884 2.133952 14 H 4.908654 4.209081 2.768823 2.139749 3.452518 15 H 4.596176 3.452713 2.140067 2.769217 4.209381 16 H 4.871450 4.657225 3.485601 2.136481 2.704684 6 7 8 9 10 6 C 0.000000 7 H 4.871517 0.000000 8 H 2.183877 4.766376 0.000000 9 H 3.442164 2.447055 2.494905 0.000000 10 C 4.211402 1.079551 4.572336 2.642784 0.000000 11 C 3.672794 4.024513 5.296074 4.648479 2.946671 12 H 2.130336 5.603856 4.305426 5.012111 4.648574 13 H 1.088683 5.927441 2.457744 4.305578 5.295729 14 H 4.595955 3.727846 5.989185 4.908355 2.709310 15 H 4.908613 1.799918 5.557749 3.722370 1.079882 16 H 4.042781 5.102961 5.927243 5.603393 4.024462 11 12 13 14 15 11 C 0.000000 12 H 2.642954 0.000000 13 H 4.572468 2.494582 0.000000 14 H 1.079767 3.722414 5.557613 0.000000 15 H 2.709848 4.908981 5.989190 2.108684 0.000000 16 H 1.079456 2.446670 4.765961 1.800355 3.728512 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.846709 -0.727037 0.055791 2 6 0 0.688597 -1.413846 0.083659 3 6 0 -0.620625 -0.743706 -0.006712 4 6 0 -0.620857 0.743671 0.006890 5 6 0 0.688274 1.414050 -0.082846 6 6 0 1.846410 0.727231 -0.056482 7 1 0 -1.758458 -2.548827 -0.120162 8 1 0 2.813843 -1.223190 0.114556 9 1 0 0.671314 -2.500477 0.166108 10 6 0 -1.746348 -1.469395 -0.109735 11 6 0 -1.746846 1.469113 0.109455 12 1 0 0.671086 2.500791 -0.163391 13 1 0 2.813462 1.223717 -0.116001 14 1 0 -2.732387 1.035913 0.192788 15 1 0 -2.732166 -1.036861 -0.194709 16 1 0 -1.758568 2.548446 0.120694 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2117966 2.3561146 1.3643690 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6811564768 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_XYLYLENE_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000001 -0.000043 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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(RPM6) = 0.872965696583E-01 A.U. after 9 cycles NFock= 8 Conv=0.98D-08 -V/T= 1.0035 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 0.000010420 0.000083780 -0.000005154 2 6 0.000027755 -0.000013546 0.000052040 3 6 0.000036715 0.000002313 -0.000036304 4 6 -0.000014002 0.000013715 0.000024161 5 6 0.000054279 0.000008558 -0.000018920 6 6 -0.000044772 -0.000043551 -0.000017377 7 1 -0.000012955 -0.000001327 -0.000029622 8 1 -0.000013272 -0.000032968 -0.000002913 9 1 -0.000032243 -0.000008597 0.000010063 10 6 0.000019854 -0.000018024 0.000035947 11 6 -0.000095033 -0.000100854 -0.000021260 12 1 -0.000017896 0.000012125 0.000003773 13 1 0.000021858 -0.000000305 -0.000007056 14 1 0.000061982 0.000032520 -0.000000527 15 1 -0.000011293 0.000015712 -0.000015886 16 1 0.000008604 0.000050451 0.000029036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100854 RMS 0.000034531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053223 RMS 0.000018469 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.91D-07 DEPred=-3.42D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.45D-02 DXMaxT set to 3.04D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00114 0.01499 0.01690 0.01878 0.02019 Eigenvalues --- 0.02084 0.02161 0.02429 0.02534 0.02814 Eigenvalues --- 0.02843 0.03986 0.04394 0.15988 0.15996 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16015 Eigenvalues --- 0.18369 0.22251 0.22866 0.24541 0.24980 Eigenvalues --- 0.25002 0.33047 0.34129 0.34792 0.34801 Eigenvalues --- 0.34952 0.35077 0.35142 0.35825 0.35925 Eigenvalues --- 0.36032 0.36522 0.37644 0.53089 0.55201 Eigenvalues --- 0.56604 0.57069 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-7.95017003D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.32606 -1.38043 -0.07159 0.11908 0.00689 Iteration 1 RMS(Cart)= 0.00659867 RMS(Int)= 0.00001056 Iteration 2 RMS(Cart)= 0.00001770 RMS(Int)= 0.00000283 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54497 0.00002 -0.00004 0.00001 -0.00002 2.54495 R2 2.75635 -0.00002 0.00000 -0.00003 -0.00002 2.75632 R3 2.05708 0.00003 -0.00009 0.00004 -0.00005 2.05703 R4 2.78458 -0.00001 0.00004 -0.00004 0.00000 2.78458 R5 2.05960 0.00000 0.00006 0.00001 0.00006 2.05966 R6 2.81085 0.00001 -0.00002 -0.00003 -0.00005 2.81080 R7 2.53849 -0.00001 0.00000 0.00003 0.00002 2.53852 R8 2.78456 0.00000 0.00000 -0.00001 -0.00002 2.78455 R9 2.53860 -0.00003 0.00009 0.00003 0.00012 2.53872 R10 2.54496 0.00002 -0.00004 0.00002 -0.00002 2.54494 R11 2.05953 0.00002 0.00003 0.00003 0.00005 2.05959 R12 2.05731 -0.00001 0.00005 -0.00001 0.00004 2.05735 R13 2.04006 -0.00001 0.00002 -0.00001 0.00001 2.04007 R14 2.04068 0.00000 0.00003 0.00001 0.00004 2.04072 R15 2.04046 0.00005 -0.00004 0.00005 0.00001 2.04047 R16 2.03988 0.00003 -0.00004 0.00003 -0.00001 2.03986 A1 2.10584 0.00003 -0.00010 0.00005 -0.00005 2.10579 A2 2.12993 -0.00002 0.00014 -0.00006 0.00008 2.13001 A3 2.04741 0.00000 -0.00004 0.00001 -0.00003 2.04738 A4 2.13040 -0.00001 0.00018 0.00006 0.00023 2.13063 A5 2.12193 -0.00002 0.00000 -0.00008 -0.00008 2.12186 A6 2.03082 0.00003 -0.00017 0.00002 -0.00015 2.03067 A7 2.04243 0.00000 0.00020 0.00012 0.00030 2.04273 A8 2.09855 -0.00001 -0.00025 -0.00011 -0.00035 2.09819 A9 2.14215 0.00001 0.00006 0.00000 0.00006 2.14221 A10 2.04231 0.00001 0.00012 0.00013 0.00024 2.04255 A11 2.14221 0.00000 0.00006 -0.00003 0.00004 2.14225 A12 2.09860 -0.00001 -0.00017 -0.00009 -0.00026 2.09834 A13 2.13035 0.00000 0.00019 0.00008 0.00026 2.13061 A14 2.03101 0.00001 -0.00009 -0.00001 -0.00010 2.03091 A15 2.12180 -0.00001 -0.00010 -0.00007 -0.00016 2.12164 A16 2.10617 -0.00002 0.00007 -0.00002 0.00005 2.10621 A17 2.04735 0.00001 -0.00006 0.00003 -0.00004 2.04731 A18 2.12967 0.00001 -0.00001 0.00000 -0.00001 2.12966 A19 2.15353 -0.00002 0.00016 -0.00003 0.00014 2.15366 A20 2.15877 -0.00002 0.00017 -0.00003 0.00014 2.15891 A21 1.97088 0.00003 -0.00033 0.00005 -0.00028 1.97060 A22 2.15829 0.00002 -0.00022 0.00004 -0.00018 2.15811 A23 2.15298 0.00003 -0.00030 0.00006 -0.00025 2.15274 A24 1.97190 -0.00005 0.00053 -0.00010 0.00042 1.97233 D1 0.00814 -0.00001 0.00011 0.00017 0.00027 0.00842 D2 3.14045 -0.00001 0.00069 0.00015 0.00084 3.14130 D3 -3.13286 -0.00001 -0.00003 -0.00010 -0.00013 -3.13300 D4 -0.00055 -0.00001 0.00055 -0.00012 0.00044 -0.00012 D5 0.04460 -0.00001 -0.00098 -0.00129 -0.00227 0.04234 D6 -3.09810 -0.00001 -0.00113 -0.00103 -0.00216 -3.10026 D7 -3.09755 -0.00001 -0.00084 -0.00104 -0.00188 -3.09943 D8 0.04293 -0.00001 -0.00100 -0.00078 -0.00177 0.04116 D9 -0.10463 0.00003 0.00317 0.00216 0.00534 -0.09929 D10 3.02545 0.00001 0.00339 0.00272 0.00611 3.03157 D11 3.04579 0.00003 0.00262 0.00218 0.00480 3.05059 D12 -0.10731 0.00001 0.00284 0.00274 0.00557 -0.10174 D13 0.14667 -0.00003 -0.00546 -0.00333 -0.00879 0.13788 D14 -2.98302 -0.00002 -0.00645 -0.00357 -0.01003 -2.99304 D15 -2.98310 -0.00001 -0.00568 -0.00390 -0.00958 -2.99269 D16 0.17040 -0.00001 -0.00668 -0.00415 -0.01082 0.15958 D17 0.01274 0.00002 -0.00026 -0.00053 -0.00078 0.01196 D18 -3.12437 0.00000 -0.00086 -0.00036 -0.00121 -3.12559 D19 -3.14104 0.00001 -0.00002 0.00007 0.00004 -3.14100 D20 0.00503 -0.00001 -0.00062 0.00023 -0.00039 0.00464 D21 -0.10280 0.00001 0.00489 0.00240 0.00729 -0.09550 D22 3.04777 0.00000 0.00463 0.00203 0.00666 3.05443 D23 3.02720 0.00001 0.00586 0.00264 0.00850 3.03570 D24 -0.10542 0.00000 0.00560 0.00227 0.00787 -0.09755 D25 0.00368 0.00002 -0.00088 0.00023 -0.00065 0.00302 D26 3.14117 0.00002 -0.00052 0.00023 -0.00029 3.14088 D27 -3.12564 0.00002 -0.00191 -0.00002 -0.00193 -3.12757 D28 0.01186 0.00003 -0.00154 -0.00002 -0.00157 0.01029 D29 0.00626 0.00001 -0.00166 -0.00008 -0.00174 0.00451 D30 -3.13417 0.00001 -0.00150 -0.00035 -0.00185 -3.13602 D31 3.13841 0.00002 -0.00139 0.00031 -0.00108 3.13733 D32 -0.00202 0.00001 -0.00123 0.00004 -0.00119 -0.00321 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.021079 0.001800 NO RMS Displacement 0.006599 0.001200 NO Predicted change in Energy=-4.456290D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.280012 0.504204 0.007690 2 6 0 0.825731 0.347582 0.760336 3 6 0 1.615837 1.495737 1.238651 4 6 0 1.217352 2.842174 0.748025 5 6 0 -0.034066 2.929889 -0.024967 6 6 0 -0.736341 1.835527 -0.375466 7 1 0 2.936015 0.333630 2.452340 8 1 0 -0.867685 -0.344037 -0.338775 9 1 0 1.179991 -0.640002 1.055489 10 6 0 2.637431 1.305736 2.089984 11 6 0 1.951694 3.944325 0.973444 12 1 0 -0.359609 3.931086 -0.306886 13 1 0 -1.658171 1.901030 -0.950978 14 1 0 2.882332 3.941591 1.520996 15 1 0 3.243610 2.106594 2.486676 16 1 0 1.672152 4.925760 0.621521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346727 0.000000 3 C 2.468329 1.473538 0.000000 4 C 2.873378 2.525175 1.487413 0.000000 5 C 2.438341 2.832713 2.525016 1.473519 0.000000 6 C 1.458583 2.438051 2.872903 2.468296 1.346725 7 H 4.043296 2.704880 2.136915 3.485870 4.658219 8 H 1.088536 2.134019 3.470003 3.959855 3.392932 9 H 2.130422 1.089925 2.187439 3.495924 3.922428 10 C 3.672857 2.443006 1.343325 2.485583 3.774625 11 C 4.212794 3.774887 2.485703 1.343432 2.443184 12 H 3.442211 3.922435 3.495997 2.187549 1.089886 13 H 2.183916 3.392870 3.959529 3.470014 2.133955 14 H 4.909801 4.210120 2.768742 2.139710 3.452379 15 H 4.596623 3.452610 2.140177 2.769424 4.210621 16 H 4.872155 4.657833 3.485553 2.136393 2.704187 6 7 8 9 10 6 C 0.000000 7 H 4.872205 0.000000 8 H 2.183826 4.766308 0.000000 9 H 3.442121 2.445972 2.494903 0.000000 10 C 4.212061 1.079557 4.572358 2.642008 0.000000 11 C 3.673162 4.024070 5.297251 4.649550 2.946023 12 H 2.130258 5.605012 4.305327 5.012113 4.649699 13 H 1.088704 5.928395 2.457639 4.305568 5.296605 14 H 4.596397 3.726616 5.990658 4.909751 2.707667 15 H 4.909719 1.799776 5.558013 3.721641 1.079904 16 H 4.042816 5.102637 5.928212 5.604307 4.024018 11 12 13 14 15 11 C 0.000000 12 H 2.642261 0.000000 13 H 4.572700 2.494443 0.000000 14 H 1.079772 3.721752 5.557941 0.000000 15 H 2.708537 4.910799 5.990591 2.104822 0.000000 16 H 1.079448 2.445274 4.765794 1.800605 3.727731 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.847072 -0.727191 0.052076 2 6 0 0.688965 -1.414024 0.078984 3 6 0 -0.620514 -0.743707 -0.006168 4 6 0 -0.620898 0.743650 0.006799 5 6 0 0.688424 1.414381 -0.077188 6 6 0 1.846608 0.727563 -0.053538 7 1 0 -1.758691 -2.549120 -0.113139 8 1 0 2.814282 -1.223563 0.107112 9 1 0 0.671811 -2.500998 0.157275 10 6 0 -1.746598 -1.469675 -0.103265 11 6 0 -1.747529 1.469154 0.102487 12 1 0 0.671354 2.501578 -0.151768 13 1 0 2.813646 1.224420 -0.110526 14 1 0 -2.733509 1.035802 0.179665 15 1 0 -2.733026 -1.037511 -0.183167 16 1 0 -1.759044 2.548485 0.113431 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2125394 2.3560678 1.3638599 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6795573170 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_XYLYLENE_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000001 -0.000040 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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(RPM6) = 0.872957634223E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0035 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 0.000012297 0.000119399 -0.000008933 2 6 0.000034810 -0.000024809 0.000063674 3 6 0.000039493 -0.000012251 -0.000048566 4 6 -0.000013407 0.000037674 0.000028047 5 6 0.000061119 0.000019599 -0.000024256 6 6 -0.000061468 -0.000062164 -0.000008844 7 1 -0.000027733 -0.000004461 -0.000035493 8 1 -0.000015402 -0.000046629 -0.000004256 9 1 -0.000046617 -0.000004548 0.000013206 10 6 0.000062246 -0.000019222 0.000055963 11 6 -0.000130041 -0.000154197 -0.000038338 12 1 -0.000029418 0.000009144 0.000022897 13 1 0.000042870 0.000000234 -0.000024841 14 1 0.000069239 0.000055714 -0.000016571 15 1 -0.000027098 0.000022679 -0.000020571 16 1 0.000029112 0.000063838 0.000046881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154197 RMS 0.000049271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089078 RMS 0.000025861 Search for a local minimum. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -8.06D-07 DEPred=-4.46D-07 R= 1.81D+00 Trust test= 1.81D+00 RLast= 2.78D-02 DXMaxT set to 3.04D-01 ITU= 0 0 0 1 1 1 0 Eigenvalues --- 0.00050 0.01521 0.01703 0.01893 0.02018 Eigenvalues --- 0.02091 0.02179 0.02417 0.02604 0.02812 Eigenvalues --- 0.02853 0.03881 0.04625 0.15977 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16008 0.16020 Eigenvalues --- 0.19357 0.22234 0.22825 0.24603 0.24953 Eigenvalues --- 0.25037 0.33193 0.34124 0.34758 0.34801 Eigenvalues --- 0.34942 0.35055 0.35289 0.35634 0.35908 Eigenvalues --- 0.36012 0.36307 0.37036 0.53090 0.55119 Eigenvalues --- 0.56613 0.57198 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.36732959D-07. DidBck=F Rises=F RFO-DIIS coefs: 4.70977 -4.93777 -0.38737 1.63331 -0.01795 Iteration 1 RMS(Cart)= 0.01926078 RMS(Int)= 0.00008449 Iteration 2 RMS(Cart)= 0.00014684 RMS(Int)= 0.00002072 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54495 0.00002 0.00001 0.00001 0.00003 2.54497 R2 2.75632 -0.00004 -0.00023 -0.00004 -0.00025 2.75607 R3 2.05703 0.00005 0.00016 -0.00003 0.00012 2.05716 R4 2.78458 -0.00001 -0.00007 0.00000 -0.00008 2.78450 R5 2.05966 -0.00001 0.00011 -0.00002 0.00009 2.05975 R6 2.81080 0.00002 -0.00007 0.00006 -0.00003 2.81078 R7 2.53852 0.00001 0.00013 0.00006 0.00019 2.53870 R8 2.78455 0.00000 -0.00011 0.00000 -0.00012 2.78443 R9 2.53872 -0.00005 0.00012 0.00003 0.00015 2.53887 R10 2.54494 0.00003 0.00003 -0.00001 0.00003 2.54497 R11 2.05959 0.00001 0.00021 -0.00005 0.00016 2.05974 R12 2.05735 -0.00002 -0.00003 0.00001 -0.00002 2.05733 R13 2.04007 -0.00002 -0.00005 0.00001 -0.00004 2.04003 R14 2.04072 -0.00001 0.00009 -0.00003 0.00007 2.04079 R15 2.04047 0.00005 0.00037 -0.00015 0.00022 2.04069 R16 2.03986 0.00004 0.00020 -0.00011 0.00009 2.03995 A1 2.10579 0.00004 0.00024 -0.00004 0.00018 2.10597 A2 2.13001 -0.00004 -0.00021 0.00000 -0.00020 2.12981 A3 2.04738 0.00000 -0.00002 0.00003 0.00002 2.04740 A4 2.13063 -0.00002 0.00042 0.00014 0.00050 2.13113 A5 2.12186 -0.00002 -0.00051 -0.00001 -0.00050 2.12136 A6 2.03067 0.00004 0.00010 -0.00012 0.00001 2.03068 A7 2.04273 -0.00001 0.00071 0.00010 0.00072 2.04346 A8 2.09819 0.00000 -0.00082 -0.00006 -0.00084 2.09735 A9 2.14221 0.00001 0.00012 -0.00004 0.00013 2.14234 A10 2.04255 0.00002 0.00077 0.00009 0.00077 2.04332 A11 2.14225 -0.00001 -0.00004 0.00004 0.00004 2.14229 A12 2.09834 -0.00001 -0.00071 -0.00012 -0.00079 2.09755 A13 2.13061 -0.00001 0.00058 0.00007 0.00060 2.13121 A14 2.03091 0.00001 -0.00010 -0.00005 -0.00013 2.03078 A15 2.12164 -0.00001 -0.00046 -0.00002 -0.00046 2.12117 A16 2.10621 -0.00002 -0.00009 0.00005 -0.00005 2.10616 A17 2.04731 0.00001 0.00007 0.00001 0.00008 2.04739 A18 2.12966 0.00000 0.00002 -0.00006 -0.00003 2.12963 A19 2.15366 -0.00003 -0.00001 -0.00002 -0.00003 2.15364 A20 2.15891 -0.00003 0.00002 -0.00003 -0.00001 2.15891 A21 1.97060 0.00006 -0.00001 0.00005 0.00004 1.97064 A22 2.15811 0.00004 0.00005 0.00005 0.00010 2.15822 A23 2.15274 0.00005 -0.00001 0.00010 0.00009 2.15282 A24 1.97233 -0.00009 -0.00004 -0.00015 -0.00018 1.97214 D1 0.00842 -0.00002 -0.00037 -0.00075 -0.00112 0.00730 D2 3.14130 -0.00001 0.00062 0.00002 0.00064 -3.14125 D3 -3.13300 -0.00001 -0.00086 -0.00048 -0.00134 -3.13434 D4 -0.00012 -0.00001 0.00014 0.00028 0.00042 0.00030 D5 0.04234 -0.00001 -0.00670 -0.00118 -0.00788 0.03445 D6 -3.10026 -0.00001 -0.00663 -0.00114 -0.00776 -3.10803 D7 -3.09943 -0.00001 -0.00624 -0.00143 -0.00767 -3.10710 D8 0.04116 -0.00002 -0.00617 -0.00139 -0.00755 0.03361 D9 -0.09929 0.00004 0.01536 0.00312 0.01849 -0.08080 D10 3.03157 0.00002 0.01680 0.00338 0.02018 3.05175 D11 3.05059 0.00003 0.01442 0.00240 0.01682 3.06741 D12 -0.10174 0.00001 0.01585 0.00266 0.01851 -0.08323 D13 0.13788 -0.00003 -0.02294 -0.00358 -0.02652 0.11135 D14 -2.99304 -0.00002 -0.02524 -0.00371 -0.02894 -3.02199 D15 -2.99269 -0.00001 -0.02441 -0.00384 -0.02826 -3.02094 D16 0.15958 0.00000 -0.02671 -0.00397 -0.03068 0.12890 D17 0.01196 0.00002 -0.00095 -0.00075 -0.00170 0.01025 D18 -3.12559 0.00001 -0.00228 -0.00042 -0.00269 -3.12828 D19 -3.14100 0.00000 0.00057 -0.00048 0.00009 -3.14091 D20 0.00464 -0.00001 -0.00075 -0.00014 -0.00090 0.00374 D21 -0.09550 0.00000 0.01721 0.00188 0.01910 -0.07640 D22 3.05443 0.00000 0.01601 0.00172 0.01773 3.07217 D23 3.03570 -0.00001 0.01945 0.00201 0.02146 3.05716 D24 -0.09755 -0.00001 0.01825 0.00184 0.02009 -0.07746 D25 0.00302 0.00003 0.00062 -0.00059 0.00003 0.00305 D26 3.14088 0.00003 0.00144 -0.00053 0.00092 -3.14139 D27 -3.12757 0.00004 -0.00175 -0.00073 -0.00248 -3.13004 D28 0.01029 0.00003 -0.00093 -0.00066 -0.00159 0.00870 D29 0.00451 0.00002 -0.00229 0.00054 -0.00176 0.00276 D30 -3.13602 0.00002 -0.00237 0.00049 -0.00188 -3.13791 D31 3.13733 0.00002 -0.00103 0.00071 -0.00031 3.13701 D32 -0.00321 0.00003 -0.00110 0.00066 -0.00044 -0.00365 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.055420 0.001800 NO RMS Displacement 0.019261 0.001200 NO Predicted change in Energy=-9.915774D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.286132 0.504588 0.015665 2 6 0 0.817216 0.348377 0.771926 3 6 0 1.616627 1.495425 1.237120 4 6 0 1.216423 2.842206 0.748883 5 6 0 -0.026545 2.928346 -0.037683 6 6 0 -0.731756 1.834530 -0.384023 7 1 0 2.949538 0.330836 2.434502 8 1 0 -0.879572 -0.343346 -0.321809 9 1 0 1.163329 -0.638652 1.078559 10 6 0 2.649674 1.303283 2.074187 11 6 0 1.940883 3.947588 0.990371 12 1 0 -0.344349 3.928437 -0.332388 13 1 0 -1.648187 1.899630 -0.968119 14 1 0 2.864250 3.947511 1.550323 15 1 0 3.265246 2.102564 2.459529 16 1 0 1.659613 4.929505 0.641036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346741 0.000000 3 C 2.468644 1.473493 0.000000 4 C 2.873976 2.525685 1.487400 0.000000 5 C 2.438203 2.832603 2.525550 1.473457 0.000000 6 C 1.458450 2.438070 2.873674 2.468662 1.346740 7 H 4.043578 2.703935 2.136970 3.485968 4.660024 8 H 1.088602 2.133970 3.470209 3.960723 3.392986 9 H 2.130183 1.089974 2.187442 3.496838 3.922406 10 C 3.673471 2.442465 1.343423 2.485744 3.776635 11 C 4.214723 3.776859 2.485786 1.343513 2.442646 12 H 3.441986 3.922445 3.496903 2.187477 1.089969 13 H 2.183842 3.392986 3.960489 3.470236 2.133938 14 H 4.912616 4.213076 2.769004 2.139938 3.452123 15 H 4.597639 3.452250 2.140291 2.769666 4.213534 16 H 4.874105 4.659775 3.485695 2.136554 2.703410 6 7 8 9 10 6 C 0.000000 7 H 4.874127 0.000000 8 H 2.183773 4.765906 0.000000 9 H 3.441965 2.443160 2.494330 0.000000 10 C 4.214154 1.079536 4.572502 2.640381 0.000000 11 C 3.673823 4.022909 5.299896 4.652522 2.944383 12 H 2.130069 5.607861 4.305195 5.012201 4.652656 13 H 1.088692 5.931106 2.457524 4.305390 5.299327 14 H 4.597569 3.724162 5.994375 4.914120 2.704148 15 H 4.912602 1.799811 5.558583 3.720135 1.079939 16 H 4.043299 5.101782 5.931062 5.607325 4.022888 11 12 13 14 15 11 C 0.000000 12 H 2.640519 0.000000 13 H 4.572881 2.494034 0.000000 14 H 1.079885 3.720224 5.558637 0.000000 15 H 2.704898 4.915057 5.994312 2.095538 0.000000 16 H 1.079494 2.442449 4.765613 1.800628 3.725126 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.847685 -0.727827 0.041797 2 6 0 0.689528 -1.414766 0.064112 3 6 0 -0.620470 -0.743686 -0.004726 4 6 0 -0.620739 0.743677 0.005776 5 6 0 0.689137 1.415031 -0.061930 6 6 0 1.847380 0.728120 -0.043620 7 1 0 -1.759849 -2.549489 -0.091510 8 1 0 2.814958 -1.225299 0.086041 9 1 0 0.672981 -2.502741 0.128001 10 6 0 -1.747832 -1.470048 -0.083704 11 6 0 -1.748618 1.469634 0.082607 12 1 0 0.672626 2.503262 -0.121203 13 1 0 2.814486 1.225888 -0.090327 14 1 0 -2.735940 1.036687 0.145078 15 1 0 -2.735511 -1.038155 -0.148712 16 1 0 -1.760178 2.549036 0.090765 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2143401 2.3560195 1.3625534 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6749213784 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_XYLYLENE_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 0.000000 0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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(RPM6) = 0.872933078160E-01 A.U. after 10 cycles NFock= 9 Conv=0.10D-07 -V/T= 1.0035 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 -0.000000463 0.000071158 -0.000002372 2 6 0.000017142 -0.000021434 0.000014952 3 6 0.000039741 -0.000034314 -0.000016304 4 6 0.000007169 0.000054488 0.000038471 5 6 0.000020702 0.000025214 -0.000045628 6 6 -0.000030860 -0.000043456 0.000011758 7 1 -0.000029920 -0.000005589 -0.000019741 8 1 -0.000004958 -0.000026922 -0.000000248 9 1 -0.000038687 0.000007092 0.000021854 10 6 0.000061958 0.000006106 0.000027731 11 6 -0.000086880 -0.000124578 -0.000025081 12 1 -0.000029786 -0.000002827 0.000045882 13 1 0.000040718 0.000000503 -0.000036275 14 1 0.000020279 0.000049368 -0.000028115 15 1 -0.000028208 0.000013563 -0.000022137 16 1 0.000042054 0.000031627 0.000035254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124578 RMS 0.000037423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078693 RMS 0.000020917 Search for a local minimum. Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.46D-06 DEPred=-9.92D-07 R= 2.48D+00 TightC=F SS= 1.41D+00 RLast= 8.05D-02 DXNew= 5.1077D-01 2.4135D-01 Trust test= 2.48D+00 RLast= 8.05D-02 DXMaxT set to 3.04D-01 ITU= 1 0 0 0 1 1 1 0 Eigenvalues --- 0.00022 0.01552 0.01708 0.01894 0.02022 Eigenvalues --- 0.02094 0.02191 0.02416 0.02664 0.02799 Eigenvalues --- 0.02856 0.03533 0.04450 0.15934 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16010 0.16034 Eigenvalues --- 0.17921 0.21907 0.22408 0.24411 0.24998 Eigenvalues --- 0.25187 0.33322 0.34142 0.34593 0.34801 Eigenvalues --- 0.34875 0.34979 0.35263 0.35483 0.35899 Eigenvalues --- 0.35999 0.36139 0.36692 0.53095 0.54905 Eigenvalues --- 0.56587 0.57258 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.17492585D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.62629 -6.91932 4.44638 1.98634 -2.13968 Iteration 1 RMS(Cart)= 0.02909870 RMS(Int)= 0.00019284 Iteration 2 RMS(Cart)= 0.00033409 RMS(Int)= 0.00004688 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54497 0.00001 0.00010 -0.00008 0.00004 2.54501 R2 2.75607 -0.00002 -0.00039 0.00000 -0.00034 2.75573 R3 2.05716 0.00002 0.00022 -0.00006 0.00015 2.05731 R4 2.78450 0.00000 -0.00017 0.00007 -0.00012 2.78438 R5 2.05975 -0.00001 0.00007 0.00001 0.00007 2.05982 R6 2.81078 0.00002 0.00003 -0.00004 -0.00006 2.81072 R7 2.53870 -0.00001 0.00031 -0.00009 0.00022 2.53892 R8 2.78443 0.00001 -0.00017 0.00009 -0.00009 2.78434 R9 2.53887 -0.00005 0.00018 -0.00010 0.00008 2.53895 R10 2.54497 0.00001 0.00008 -0.00004 0.00006 2.54503 R11 2.05974 -0.00001 0.00015 -0.00003 0.00012 2.05986 R12 2.05733 -0.00001 -0.00006 0.00002 -0.00004 2.05729 R13 2.04003 -0.00001 -0.00007 0.00001 -0.00007 2.03996 R14 2.04079 -0.00001 0.00004 -0.00002 0.00002 2.04080 R15 2.04069 0.00000 0.00017 -0.00005 0.00012 2.04081 R16 2.03995 0.00001 0.00003 -0.00001 0.00001 2.03996 A1 2.10597 0.00002 0.00028 -0.00004 0.00019 2.10616 A2 2.12981 -0.00002 -0.00039 0.00003 -0.00033 2.12948 A3 2.04740 0.00000 0.00011 0.00000 0.00014 2.04754 A4 2.13113 -0.00001 0.00069 0.00005 0.00063 2.13176 A5 2.12136 -0.00001 -0.00070 0.00001 -0.00063 2.12073 A6 2.03068 0.00002 0.00003 -0.00007 0.00002 2.03069 A7 2.04346 -0.00001 0.00091 0.00005 0.00077 2.04422 A8 2.09735 0.00002 -0.00104 0.00011 -0.00084 2.09652 A9 2.14234 -0.00002 0.00015 -0.00015 0.00009 2.14243 A10 2.04332 0.00001 0.00103 0.00003 0.00088 2.04420 A11 2.14229 -0.00001 0.00009 -0.00010 0.00008 2.14237 A12 2.09755 0.00000 -0.00110 0.00006 -0.00095 2.09660 A13 2.13121 -0.00001 0.00075 -0.00002 0.00062 2.13183 A14 2.03078 0.00001 -0.00014 -0.00002 -0.00010 2.03068 A15 2.12117 0.00000 -0.00060 0.00004 -0.00050 2.12067 A16 2.10616 0.00000 -0.00008 0.00008 -0.00004 2.10612 A17 2.04739 0.00001 0.00019 -0.00004 0.00017 2.04756 A18 2.12963 0.00000 -0.00011 -0.00004 -0.00012 2.12950 A19 2.15364 -0.00002 -0.00020 0.00001 -0.00019 2.15345 A20 2.15891 -0.00002 -0.00018 -0.00001 -0.00020 2.15871 A21 1.97064 0.00005 0.00039 0.00000 0.00039 1.97103 A22 2.15822 0.00003 0.00039 -0.00004 0.00035 2.15857 A23 2.15282 0.00005 0.00048 -0.00002 0.00046 2.15329 A24 1.97214 -0.00008 -0.00087 0.00005 -0.00081 1.97133 D1 0.00730 -0.00001 -0.00255 -0.00010 -0.00265 0.00465 D2 -3.14125 -0.00001 0.00045 -0.00092 -0.00047 3.14147 D3 -3.13434 -0.00001 -0.00248 0.00014 -0.00235 -3.13668 D4 0.00030 -0.00001 0.00051 -0.00068 -0.00017 0.00013 D5 0.03445 -0.00001 -0.01216 -0.00057 -0.01273 0.02173 D6 -3.10803 -0.00002 -0.01158 -0.00096 -0.01253 -3.12056 D7 -3.10710 -0.00001 -0.01222 -0.00079 -0.01301 -3.12011 D8 0.03361 -0.00002 -0.01164 -0.00118 -0.01282 0.02079 D9 -0.08080 0.00003 0.02805 0.00129 0.02934 -0.05146 D10 3.05175 0.00002 0.03052 0.00185 0.03238 3.08412 D11 3.06741 0.00003 0.02521 0.00206 0.02728 3.09468 D12 -0.08323 0.00002 0.02768 0.00263 0.03031 -0.05292 D13 0.11135 -0.00002 -0.03848 -0.00179 -0.04027 0.07108 D14 -3.02199 -0.00001 -0.04133 -0.00153 -0.04286 -3.06485 D15 -3.02094 -0.00001 -0.04101 -0.00237 -0.04338 -3.06433 D16 0.12890 0.00000 -0.04386 -0.00212 -0.04597 0.08293 D17 0.01025 0.00000 -0.00296 -0.00043 -0.00339 0.00686 D18 -3.12828 0.00001 -0.00377 -0.00084 -0.00462 -3.13289 D19 -3.14091 -0.00001 -0.00034 0.00017 -0.00018 -3.14109 D20 0.00374 -0.00001 -0.00116 -0.00025 -0.00141 0.00234 D21 -0.07640 -0.00001 0.02612 0.00123 0.02735 -0.04905 D22 3.07217 -0.00001 0.02395 0.00089 0.02484 3.09701 D23 3.05716 -0.00001 0.02889 0.00098 0.02988 3.08704 D24 -0.07746 -0.00002 0.02672 0.00065 0.02737 -0.05009 D25 0.00305 0.00002 -0.00001 -0.00034 -0.00036 0.00269 D26 -3.14139 0.00001 0.00118 -0.00091 0.00027 -3.14112 D27 -3.13004 0.00003 -0.00295 -0.00008 -0.00303 -3.13308 D28 0.00870 0.00002 -0.00176 -0.00065 -0.00240 0.00630 D29 0.00276 0.00002 -0.00055 -0.00004 -0.00059 0.00217 D30 -3.13791 0.00003 -0.00116 0.00037 -0.00079 -3.13870 D31 3.13701 0.00003 0.00174 0.00031 0.00205 3.13906 D32 -0.00365 0.00003 0.00113 0.00072 0.00185 -0.00180 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.081559 0.001800 NO RMS Displacement 0.029099 0.001200 NO Predicted change in Energy=-6.836494D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.294886 0.505467 0.027311 2 6 0 0.804148 0.350023 0.790023 3 6 0 1.617604 1.495005 1.235334 4 6 0 1.214648 2.842340 0.750994 5 6 0 -0.015415 2.926011 -0.055778 6 6 0 -0.724015 1.832869 -0.397424 7 1 0 2.969807 0.326581 2.407017 8 1 0 -0.896941 -0.341712 -0.296798 9 1 0 1.137101 -0.635614 1.115274 10 6 0 2.668109 1.299561 2.049790 11 6 0 1.924278 3.952073 1.015687 12 1 0 -0.322398 3.924306 -0.367768 13 1 0 -1.631187 1.896962 -0.995872 14 1 0 2.836654 3.955846 1.593482 15 1 0 3.297688 2.096459 2.417035 16 1 0 1.641065 4.934649 0.669772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346762 0.000000 3 C 2.469033 1.473431 0.000000 4 C 2.874610 2.526198 1.487370 0.000000 5 C 2.438040 2.832450 2.526162 1.473409 0.000000 6 C 1.458269 2.438061 2.874584 2.469071 1.346772 7 H 4.043912 2.702832 2.136939 3.485978 4.661968 8 H 1.088683 2.133865 3.470432 3.961675 3.393110 9 H 2.129863 1.090012 2.187427 3.497839 3.922349 10 C 3.674282 2.441923 1.343539 2.485878 3.778896 11 C 4.216713 3.778939 2.485855 1.343557 2.441977 12 H 3.441700 3.922382 3.497863 2.187416 1.090032 13 H 2.183772 3.393125 3.961628 3.470455 2.133879 14 H 4.915745 4.216466 2.769492 2.140230 3.451799 15 H 4.598763 3.451804 2.140291 2.769673 4.216587 16 H 4.876301 4.661939 3.485908 2.136863 2.702771 6 7 8 9 10 6 C 0.000000 7 H 4.876281 0.000000 8 H 2.183766 4.765394 0.000000 9 H 3.441717 2.439925 2.493522 0.000000 10 C 4.216608 1.079501 4.572727 2.638600 0.000000 11 C 3.674421 4.021582 5.302687 4.655796 2.942528 12 H 2.129855 5.610853 4.305119 5.012227 4.655857 13 H 1.088673 5.934214 2.457537 4.305148 5.302536 14 H 4.598815 3.721710 5.998491 4.919214 2.700458 15 H 4.915766 1.800020 5.559180 3.718459 1.079947 16 H 4.043952 5.100771 5.934283 5.610729 4.021583 11 12 13 14 15 11 C 0.000000 12 H 2.638612 0.000000 13 H 4.572875 2.493505 0.000000 14 H 1.079950 3.718482 5.559259 0.000000 15 H 2.700617 4.919469 5.998462 2.085212 0.000000 16 H 1.079501 2.439768 4.765453 1.800203 3.721915 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.848326 -0.728592 0.026802 2 6 0 0.690070 -1.415620 0.041000 3 6 0 -0.620481 -0.743669 -0.002995 4 6 0 -0.620527 0.743687 0.003521 5 6 0 0.690003 1.415677 -0.039797 6 6 0 1.848300 0.728656 -0.027745 7 1 0 -1.761280 -2.549775 -0.058380 8 1 0 2.815578 -1.227458 0.054857 9 1 0 0.674216 -2.504765 0.081492 10 6 0 -1.749406 -1.470350 -0.053603 11 6 0 -1.749602 1.470248 0.052957 12 1 0 0.674148 2.504923 -0.078030 13 1 0 2.815499 1.227524 -0.057157 14 1 0 -2.738476 1.038121 0.093998 15 1 0 -2.738358 -1.038476 -0.095357 16 1 0 -1.761428 2.549674 0.057739 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2164123 2.3559600 1.3611177 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6705219993 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_XYLYLENE_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 -0.000001 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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(RPM6) = 0.872911633437E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 1.0035 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 -0.000004407 0.000000047 0.000010757 2 6 -0.000027438 -0.000019308 -0.000003949 3 6 0.000037261 -0.000053278 0.000017362 4 6 0.000009475 0.000060354 -0.000001296 5 6 -0.000044382 0.000005767 -0.000029968 6 6 0.000018496 0.000007960 0.000010628 7 1 -0.000007982 -0.000003916 0.000001291 8 1 0.000005991 0.000002866 -0.000006222 9 1 -0.000006166 0.000009721 0.000011493 10 6 0.000018218 0.000025010 -0.000012057 11 6 0.000008198 -0.000042256 -0.000015148 12 1 -0.000005862 -0.000008435 0.000029131 13 1 0.000012802 -0.000002668 -0.000017882 14 1 -0.000012241 0.000011100 0.000000594 15 1 -0.000009278 0.000000954 -0.000004560 16 1 0.000007316 0.000006081 0.000009827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060354 RMS 0.000019677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035867 RMS 0.000011262 Search for a local minimum. Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -2.14D-06 DEPred=-6.84D-07 R= 3.14D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 5.1077D-01 3.6451D-01 Trust test= 3.14D+00 RLast= 1.22D-01 DXMaxT set to 3.65D-01 ITU= 1 1 0 0 0 1 1 1 0 Eigenvalues --- 0.00014 0.01436 0.01692 0.01844 0.02022 Eigenvalues --- 0.02098 0.02139 0.02404 0.02581 0.02784 Eigenvalues --- 0.02841 0.02907 0.04521 0.15416 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16009 0.16049 Eigenvalues --- 0.16163 0.21864 0.22392 0.24387 0.25015 Eigenvalues --- 0.25227 0.33357 0.34142 0.34657 0.34802 Eigenvalues --- 0.34858 0.34971 0.35226 0.35740 0.35899 Eigenvalues --- 0.36017 0.36093 0.36623 0.53102 0.54860 Eigenvalues --- 0.56496 0.56881 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.42908976D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.50973 -0.50627 -0.25354 0.65600 -0.40591 Iteration 1 RMS(Cart)= 0.01528410 RMS(Int)= 0.00006232 Iteration 2 RMS(Cart)= 0.00009253 RMS(Int)= 0.00003436 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54501 0.00000 0.00001 -0.00001 0.00002 2.54503 R2 2.75573 0.00000 -0.00016 0.00004 -0.00009 2.75564 R3 2.05731 0.00000 0.00005 -0.00003 0.00002 2.05733 R4 2.78438 0.00001 -0.00005 0.00005 -0.00001 2.78437 R5 2.05982 -0.00001 0.00004 -0.00001 0.00003 2.05985 R6 2.81072 0.00004 -0.00003 0.00012 0.00006 2.81078 R7 2.53892 -0.00001 0.00011 -0.00003 0.00009 2.53901 R8 2.78434 0.00002 -0.00004 0.00007 0.00001 2.78435 R9 2.53895 -0.00002 0.00005 0.00000 0.00005 2.53900 R10 2.54503 -0.00001 0.00002 -0.00004 0.00000 2.54503 R11 2.05986 -0.00001 0.00005 -0.00004 0.00001 2.05988 R12 2.05729 0.00000 -0.00001 0.00001 0.00000 2.05730 R13 2.03996 0.00000 -0.00003 0.00002 -0.00001 2.03995 R14 2.04080 -0.00001 0.00001 0.00000 0.00001 2.04081 R15 2.04081 -0.00001 0.00004 -0.00002 0.00002 2.04082 R16 2.03996 0.00000 -0.00001 0.00001 0.00000 2.03996 A1 2.10616 0.00001 0.00007 0.00001 0.00004 2.10620 A2 2.12948 0.00000 -0.00014 0.00004 -0.00008 2.12941 A3 2.04754 0.00000 0.00007 -0.00005 0.00004 2.04758 A4 2.13176 0.00000 0.00033 -0.00001 0.00023 2.13199 A5 2.12073 0.00001 -0.00030 0.00008 -0.00017 2.12055 A6 2.03069 0.00000 -0.00002 -0.00007 -0.00005 2.03064 A7 2.04422 0.00000 0.00038 0.00002 0.00026 2.04448 A8 2.09652 0.00003 -0.00042 0.00011 -0.00024 2.09627 A9 2.14243 -0.00003 0.00005 -0.00012 -0.00001 2.14242 A10 2.04420 0.00000 0.00043 0.00001 0.00029 2.04449 A11 2.14237 -0.00002 0.00006 -0.00010 0.00003 2.14240 A12 2.09660 0.00002 -0.00047 0.00010 -0.00031 2.09629 A13 2.13183 -0.00001 0.00032 -0.00004 0.00019 2.13202 A14 2.03068 0.00000 -0.00006 -0.00004 -0.00006 2.03062 A15 2.12067 0.00001 -0.00025 0.00008 -0.00013 2.12054 A16 2.10612 0.00001 -0.00001 0.00007 0.00003 2.10615 A17 2.04756 -0.00001 0.00007 -0.00006 0.00003 2.04760 A18 2.12950 -0.00001 -0.00007 -0.00001 -0.00006 2.12944 A19 2.15345 0.00000 -0.00007 0.00002 -0.00004 2.15341 A20 2.15871 -0.00001 -0.00007 0.00001 -0.00006 2.15864 A21 1.97103 0.00001 0.00014 -0.00003 0.00011 1.97114 A22 2.15857 0.00001 0.00014 -0.00003 0.00011 2.15867 A23 2.15329 0.00001 0.00019 -0.00003 0.00016 2.15344 A24 1.97133 -0.00002 -0.00033 0.00007 -0.00026 1.97107 D1 0.00465 -0.00001 -0.00134 -0.00030 -0.00164 0.00301 D2 3.14147 0.00000 -0.00019 0.00012 -0.00007 3.14140 D3 -3.13668 -0.00001 -0.00116 -0.00057 -0.00173 -3.13841 D4 0.00013 -0.00001 -0.00001 -0.00015 -0.00016 -0.00003 D5 0.02173 -0.00001 -0.00624 -0.00047 -0.00671 0.01501 D6 -3.12056 -0.00001 -0.00626 -0.00014 -0.00640 -3.12696 D7 -3.12011 0.00000 -0.00641 -0.00022 -0.00663 -3.12674 D8 0.02079 0.00000 -0.00643 0.00011 -0.00632 0.01447 D9 -0.05146 0.00001 0.01463 0.00095 0.01558 -0.03588 D10 3.08412 0.00001 0.01616 0.00109 0.01725 3.10138 D11 3.09468 0.00001 0.01354 0.00055 0.01409 3.10877 D12 -0.05292 0.00001 0.01507 0.00069 0.01575 -0.03717 D13 0.07108 -0.00001 -0.02014 -0.00084 -0.02098 0.05011 D14 -3.06485 -0.00001 -0.02151 -0.00112 -0.02263 -3.08748 D15 -3.06433 0.00000 -0.02171 -0.00099 -0.02269 -3.08702 D16 0.08293 0.00000 -0.02308 -0.00127 -0.02434 0.05858 D17 0.00686 0.00000 -0.00176 -0.00030 -0.00206 0.00481 D18 -3.13289 0.00000 -0.00235 -0.00002 -0.00237 -3.13527 D19 -3.14109 -0.00001 -0.00014 -0.00015 -0.00029 -3.14138 D20 0.00234 0.00000 -0.00073 0.00013 -0.00061 0.00173 D21 -0.04905 -0.00001 0.01378 0.00013 0.01392 -0.03514 D22 3.09701 -0.00001 0.01260 0.00012 0.01272 3.10973 D23 3.08704 -0.00001 0.01512 0.00040 0.01552 3.10256 D24 -0.05009 -0.00001 0.01393 0.00040 0.01433 -0.03576 D25 0.00269 -0.00001 -0.00034 -0.00054 -0.00088 0.00181 D26 -3.14112 0.00000 -0.00003 0.00025 0.00022 -3.14090 D27 -3.13308 -0.00001 -0.00176 -0.00083 -0.00258 -3.13566 D28 0.00630 0.00000 -0.00145 -0.00004 -0.00148 0.00482 D29 0.00217 0.00002 -0.00046 0.00054 0.00008 0.00225 D30 -3.13870 0.00002 -0.00044 0.00020 -0.00025 -3.13895 D31 3.13906 0.00002 0.00078 0.00055 0.00133 3.14040 D32 -0.00180 0.00002 0.00080 0.00020 0.00101 -0.00080 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.043359 0.001800 NO RMS Displacement 0.015284 0.001200 NO Predicted change in Energy=-3.101843D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.299431 0.506055 0.033487 2 6 0 0.797236 0.351056 0.799705 3 6 0 1.618148 1.494781 1.234413 4 6 0 1.213849 2.842431 0.751972 5 6 0 -0.009493 2.924764 -0.065103 6 6 0 -0.719753 1.831959 -0.404365 7 1 0 2.980245 0.324423 2.392648 8 1 0 -0.905918 -0.340512 -0.283930 9 1 0 1.123432 -0.633602 1.134677 10 6 0 2.677681 1.297611 2.036742 11 6 0 1.915590 3.954261 1.028750 12 1 0 -0.310749 3.922019 -0.385903 13 1 0 -1.622026 1.895344 -1.010253 14 1 0 2.821632 3.959892 1.616427 15 1 0 3.314480 2.093203 2.394250 16 1 0 1.631337 4.937141 0.684560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346771 0.000000 3 C 2.469192 1.473423 0.000000 4 C 2.874872 2.526419 1.487403 0.000000 5 C 2.438020 2.832433 2.526421 1.473416 0.000000 6 C 1.458221 2.438056 2.874903 2.469208 1.346771 7 H 4.044120 2.702537 2.136950 3.486020 4.662708 8 H 1.088694 2.133838 3.470529 3.962023 3.393153 9 H 2.129783 1.090028 2.187397 3.498206 3.922366 10 C 3.674614 2.441783 1.343585 2.485942 3.779720 11 C 4.217463 3.779718 2.485923 1.343582 2.441786 12 H 3.441631 3.922381 3.498221 2.187389 1.090039 13 H 2.183752 3.393169 3.962032 3.470532 2.133841 14 H 4.916882 4.217690 2.769671 2.140320 3.451710 15 H 4.599195 3.451691 2.140298 2.769670 4.217666 16 H 4.877119 4.662742 3.486023 2.136973 2.702587 6 7 8 9 10 6 C 0.000000 7 H 4.877083 0.000000 8 H 2.183757 4.765341 0.000000 9 H 3.441653 2.438864 2.493313 0.000000 10 C 4.217475 1.079495 4.572871 2.637992 0.000000 11 C 3.674645 4.021123 5.303688 4.656955 2.941874 12 H 2.129782 5.611923 4.305089 5.012257 4.656978 13 H 1.088675 5.935354 2.457520 4.305093 5.303673 14 H 4.599251 3.720794 5.999955 4.920991 2.699097 15 H 4.916862 1.800083 5.559441 3.717887 1.079949 16 H 4.044198 5.100420 5.935424 5.611930 4.021121 11 12 13 14 15 11 C 0.000000 12 H 2.637967 0.000000 13 H 4.572898 2.493325 0.000000 14 H 1.079958 3.717872 5.559487 0.000000 15 H 2.699078 4.920986 5.999907 2.081450 0.000000 16 H 1.079500 2.438865 4.765426 1.800055 3.720752 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.848589 -0.728852 0.018959 2 6 0 0.690305 -1.415929 0.028712 3 6 0 -0.620469 -0.743697 -0.002106 4 6 0 -0.620463 0.743698 0.002449 5 6 0 0.690306 1.415929 -0.028308 6 6 0 1.848604 0.728867 -0.019346 7 1 0 -1.761828 -2.549889 -0.041175 8 1 0 2.815839 -1.228137 0.038858 9 1 0 0.674653 -2.505477 0.057051 10 6 0 -1.749965 -1.470465 -0.037711 11 6 0 -1.749985 1.470448 0.037484 12 1 0 0.674644 2.505512 -0.055707 13 1 0 2.815836 1.228128 -0.039688 14 1 0 -2.739404 1.038572 0.066531 15 1 0 -2.739357 -1.038578 -0.067182 16 1 0 -1.761919 2.549877 0.040513 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2170992 2.3558912 1.3605934 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6681521299 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_XYLYLENE_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000000 0.000014 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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(RPM6) = 0.872907246504E-01 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 1.0035 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 0.000015332 -0.000007829 0.000003813 2 6 -0.000020864 -0.000012576 -0.000025762 3 6 0.000027833 -0.000037424 0.000026289 4 6 0.000003143 0.000052250 0.000003713 5 6 -0.000023901 -0.000005730 -0.000031051 6 6 0.000013424 0.000012707 0.000020393 7 1 0.000001662 -0.000001989 -0.000000694 8 1 0.000001286 0.000007575 -0.000000540 9 1 -0.000003072 0.000010451 0.000010665 10 6 -0.000018732 0.000028370 -0.000013921 11 6 -0.000000912 -0.000024399 0.000021046 12 1 0.000003121 -0.000006294 0.000014726 13 1 0.000001916 -0.000004021 -0.000005711 14 1 -0.000004089 -0.000004651 -0.000006941 15 1 0.000001602 -0.000003072 -0.000005974 16 1 0.000002251 -0.000003368 -0.000010050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052250 RMS 0.000016312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027914 RMS 0.000009186 Search for a local minimum. Step number 10 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -4.39D-07 DEPred=-3.10D-07 R= 1.41D+00 Trust test= 1.41D+00 RLast= 6.36D-02 DXMaxT set to 3.65D-01 ITU= 0 1 1 0 0 0 1 1 1 0 Eigenvalues --- 0.00007 0.01113 0.01686 0.01818 0.02043 Eigenvalues --- 0.02097 0.02113 0.02387 0.02520 0.02754 Eigenvalues --- 0.02821 0.03039 0.04512 0.15052 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16036 Eigenvalues --- 0.16109 0.21934 0.22366 0.24380 0.24936 Eigenvalues --- 0.25035 0.33296 0.34139 0.34750 0.34798 Eigenvalues --- 0.34852 0.34972 0.35210 0.35877 0.35920 Eigenvalues --- 0.36053 0.36289 0.36621 0.53115 0.54935 Eigenvalues --- 0.56400 0.56836 Eigenvalue 1 is 7.02D-05 Eigenvector: D16 D15 D14 D13 D10 1 -0.38226 -0.35781 -0.35359 -0.32915 0.26426 D23 D12 D9 D24 D21 1 0.25299 0.24524 0.23638 0.23144 0.22921 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.21578181D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11680 0.33373 -0.87879 0.90938 -0.48112 Iteration 1 RMS(Cart)= 0.00994280 RMS(Int)= 0.00003164 Iteration 2 RMS(Cart)= 0.00003906 RMS(Int)= 0.00002269 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54503 -0.00002 0.00000 -0.00003 -0.00002 2.54501 R2 2.75564 0.00000 -0.00007 0.00001 -0.00004 2.75560 R3 2.05733 -0.00001 -0.00001 -0.00001 -0.00002 2.05732 R4 2.78437 0.00001 -0.00002 0.00002 -0.00001 2.78436 R5 2.05985 -0.00001 0.00003 -0.00002 0.00001 2.05986 R6 2.81078 0.00001 -0.00003 0.00008 0.00002 2.81081 R7 2.53901 -0.00003 0.00004 -0.00003 0.00001 2.53902 R8 2.78435 0.00001 0.00000 0.00001 0.00000 2.78435 R9 2.53900 -0.00003 0.00004 -0.00004 0.00000 2.53900 R10 2.54503 -0.00001 0.00001 -0.00004 -0.00002 2.54501 R11 2.05988 -0.00001 0.00001 -0.00003 -0.00001 2.05986 R12 2.05730 0.00000 0.00001 0.00000 0.00001 2.05731 R13 2.03995 0.00000 -0.00001 0.00001 0.00000 2.03995 R14 2.04081 0.00000 0.00000 0.00000 0.00000 2.04081 R15 2.04082 -0.00001 -0.00003 0.00002 -0.00001 2.04081 R16 2.03996 0.00000 -0.00004 0.00003 -0.00001 2.03995 A1 2.10620 0.00000 -0.00001 0.00003 0.00000 2.10620 A2 2.12941 0.00000 -0.00003 0.00002 0.00000 2.12941 A3 2.04758 -0.00001 0.00004 -0.00005 0.00000 2.04758 A4 2.13199 0.00000 0.00021 -0.00004 0.00011 2.13210 A5 2.12055 0.00001 -0.00013 0.00006 -0.00004 2.12051 A6 2.03064 -0.00001 -0.00007 -0.00002 -0.00007 2.03057 A7 2.04448 0.00000 0.00021 0.00001 0.00013 2.04461 A8 2.09627 0.00003 -0.00022 0.00009 -0.00008 2.09620 A9 2.14242 -0.00003 0.00001 -0.00010 -0.00005 2.14238 A10 2.04449 0.00000 0.00021 0.00001 0.00013 2.04462 A11 2.14240 -0.00002 0.00004 -0.00011 -0.00002 2.14238 A12 2.09629 0.00002 -0.00025 0.00010 -0.00011 2.09618 A13 2.13202 -0.00001 0.00017 -0.00004 0.00008 2.13210 A14 2.03062 0.00000 -0.00005 -0.00003 -0.00005 2.03057 A15 2.12054 0.00001 -0.00012 0.00007 -0.00002 2.12051 A16 2.10615 0.00001 0.00003 0.00004 0.00004 2.10619 A17 2.04760 -0.00001 0.00003 -0.00005 -0.00002 2.04758 A18 2.12944 0.00000 -0.00005 0.00002 -0.00003 2.12941 A19 2.15341 0.00000 -0.00001 0.00001 0.00000 2.15340 A20 2.15864 0.00000 -0.00003 0.00002 -0.00001 2.15863 A21 1.97114 0.00000 0.00004 -0.00002 0.00001 1.97115 A22 2.15867 0.00000 0.00004 -0.00003 0.00001 2.15869 A23 2.15344 0.00000 0.00007 -0.00005 0.00002 2.15347 A24 1.97107 0.00001 -0.00011 0.00008 -0.00004 1.97103 D1 0.00301 0.00000 -0.00077 -0.00026 -0.00103 0.00198 D2 3.14140 -0.00001 -0.00009 -0.00013 -0.00021 3.14118 D3 -3.13841 0.00000 -0.00075 -0.00016 -0.00091 -3.13933 D4 -0.00003 0.00000 -0.00007 -0.00003 -0.00009 -0.00012 D5 0.01501 0.00000 -0.00423 0.00011 -0.00412 0.01089 D6 -3.12696 0.00000 -0.00411 0.00005 -0.00406 -3.13103 D7 -3.12674 0.00000 -0.00425 0.00002 -0.00424 -3.13098 D8 0.01447 0.00000 -0.00413 -0.00005 -0.00418 0.01029 D9 -0.03588 0.00000 0.00969 0.00030 0.00999 -0.02588 D10 3.10138 0.00000 0.01090 0.00039 0.01129 3.11266 D11 3.10877 0.00001 0.00904 0.00017 0.00921 3.11798 D12 -0.03717 0.00001 0.01025 0.00026 0.01051 -0.02666 D13 0.05011 0.00000 -0.01346 -0.00018 -0.01365 0.03646 D14 -3.08748 0.00000 -0.01438 -0.00017 -0.01455 -3.10203 D15 -3.08702 0.00000 -0.01470 -0.00028 -0.01498 -3.10200 D16 0.05858 0.00000 -0.01562 -0.00026 -0.01589 0.04270 D17 0.00481 0.00000 -0.00141 0.00007 -0.00135 0.00346 D18 -3.13527 -0.00001 -0.00179 -0.00012 -0.00191 -3.13718 D19 -3.14138 0.00000 -0.00013 0.00016 0.00003 -3.14135 D20 0.00173 0.00000 -0.00051 -0.00003 -0.00054 0.00119 D21 -0.03514 0.00000 0.00928 0.00005 0.00933 -0.02581 D22 3.10973 0.00000 0.00829 0.00010 0.00839 3.11812 D23 3.10256 0.00000 0.01017 0.00004 0.01021 3.11277 D24 -0.03576 -0.00001 0.00918 0.00009 0.00927 -0.02649 D25 0.00181 0.00000 -0.00059 0.00006 -0.00053 0.00128 D26 -3.14090 -0.00001 -0.00038 -0.00008 -0.00046 -3.14136 D27 -3.13566 0.00001 -0.00153 0.00007 -0.00146 -3.13712 D28 0.00482 -0.00001 -0.00133 -0.00006 -0.00139 0.00342 D29 0.00225 0.00000 -0.00034 -0.00001 -0.00035 0.00190 D30 -3.13895 0.00000 -0.00047 0.00006 -0.00041 -3.13936 D31 3.14040 0.00000 0.00069 -0.00006 0.00063 3.14103 D32 -0.00080 0.00001 0.00057 0.00001 0.00057 -0.00022 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.028373 0.001800 NO RMS Displacement 0.009943 0.001200 NO Predicted change in Energy=-1.220891D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.302300 0.506480 0.037448 2 6 0 0.792802 0.351797 0.805947 3 6 0 1.618407 1.494671 1.233936 4 6 0 1.213242 2.842525 0.752757 5 6 0 -0.005566 2.923937 -0.071159 6 6 0 -0.716948 1.831361 -0.408764 7 1 0 2.987058 0.323074 2.383164 8 1 0 -0.911718 -0.339589 -0.275626 9 1 0 1.114632 -0.632113 1.147296 10 6 0 2.683762 1.296397 2.028253 11 6 0 1.909815 3.955617 1.037398 12 1 0 -0.302983 3.920467 -0.397723 13 1 0 -1.616054 1.894204 -1.019408 14 1 0 2.811683 3.962292 1.631441 15 1 0 3.325284 2.091100 2.379238 16 1 0 1.625145 4.938605 0.693880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346761 0.000000 3 C 2.469255 1.473417 0.000000 4 C 2.875002 2.526524 1.487415 0.000000 5 C 2.438021 2.832422 2.526532 1.473417 0.000000 6 C 1.458200 2.438027 2.875014 2.469254 1.346761 7 H 4.044242 2.702443 2.136953 3.486013 4.663045 8 H 1.088686 2.133823 3.470564 3.962180 3.393158 9 H 2.129754 1.090033 2.187351 3.498356 3.922368 10 C 3.674757 2.441727 1.343589 2.485926 3.780066 11 C 4.217808 3.780054 2.485921 1.343581 2.441710 12 H 3.441610 3.922368 3.498363 2.187351 1.090033 13 H 2.183729 3.393159 3.962187 3.470562 2.133823 14 H 4.917351 4.218174 2.769670 2.140322 3.451655 15 H 4.599387 3.451649 2.140297 2.769621 4.218130 16 H 4.877466 4.663063 3.486028 2.136980 2.702478 6 7 8 9 10 6 C 0.000000 7 H 4.877443 0.000000 8 H 2.183732 4.765368 0.000000 9 H 3.441615 2.438387 2.493264 0.000000 10 C 4.217827 1.079495 4.572940 2.637690 0.000000 11 C 3.674743 4.020810 5.304137 4.657431 2.941469 12 H 2.129754 5.612392 4.305060 5.012255 4.657440 13 H 1.088682 5.935873 2.457465 4.305059 5.304152 14 H 4.599406 3.720182 6.000566 4.921680 2.698299 15 H 4.917322 1.800092 5.559562 3.717601 1.079951 16 H 4.044278 5.100159 5.935902 5.612407 4.020808 11 12 13 14 15 11 C 0.000000 12 H 2.637667 0.000000 13 H 4.572924 2.493269 0.000000 14 H 1.079952 3.717581 5.559573 0.000000 15 H 2.698242 4.921628 6.000532 2.079505 0.000000 16 H 1.079494 2.438417 4.765407 1.800023 3.720106 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.848722 -0.728964 0.013922 2 6 0 0.690438 -1.416059 0.020789 3 6 0 -0.620440 -0.743710 -0.001636 4 6 0 -0.620437 0.743701 0.001651 5 6 0 0.690437 1.416058 -0.020754 6 6 0 1.848724 0.728969 -0.013959 7 1 0 -1.762116 -2.549908 -0.029810 8 1 0 2.815980 -1.228402 0.028445 9 1 0 0.674839 -2.505790 0.041165 10 6 0 -1.750207 -1.470482 -0.027388 11 6 0 -1.750192 1.470477 0.027356 12 1 0 0.674832 2.505792 -0.040989 13 1 0 2.815979 1.228403 -0.028495 14 1 0 -2.739819 1.038641 0.048665 15 1 0 -2.739806 -1.038585 -0.048657 16 1 0 -1.762159 2.549902 0.029789 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2175170 2.3558610 1.3603680 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6678632215 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_XYLYLENE_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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(RPM6) = 0.872905840779E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 1.0035 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 0.000007768 -0.000002325 0.000008395 2 6 -0.000012882 -0.000012358 -0.000009539 3 6 0.000016690 -0.000025339 0.000016766 4 6 -0.000003467 0.000031696 -0.000005383 5 6 -0.000016405 -0.000003812 -0.000012935 6 6 0.000008451 0.000008360 0.000001980 7 1 0.000001041 -0.000000820 0.000002522 8 1 0.000000078 0.000002675 -0.000003607 9 1 0.000000055 0.000006355 0.000003254 10 6 -0.000008140 0.000016500 -0.000014921 11 6 0.000012255 -0.000009809 0.000006882 12 1 0.000004282 -0.000002628 0.000003918 13 1 -0.000002497 -0.000002827 0.000001958 14 1 -0.000001807 -0.000004466 0.000001839 15 1 0.000000171 -0.000001854 0.000001806 16 1 -0.000005594 0.000000653 -0.000002934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031696 RMS 0.000009635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017023 RMS 0.000005336 Search for a local minimum. Step number 11 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.41D-07 DEPred=-1.22D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 4.16D-02 DXMaxT set to 3.65D-01 ITU= 0 0 1 1 0 0 0 1 1 1 0 Eigenvalues --- 0.00004 0.01021 0.01683 0.01821 0.02044 Eigenvalues --- 0.02103 0.02121 0.02387 0.02518 0.02798 Eigenvalues --- 0.02845 0.03220 0.04294 0.15112 0.15934 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16025 Eigenvalues --- 0.16113 0.21976 0.22204 0.23989 0.24429 Eigenvalues --- 0.25036 0.33196 0.34135 0.34762 0.34790 Eigenvalues --- 0.34834 0.34973 0.35203 0.35882 0.35921 Eigenvalues --- 0.36053 0.36465 0.36684 0.53119 0.54949 Eigenvalues --- 0.56372 0.56620 Eigenvalue 1 is 4.36D-05 Eigenvector: D16 D15 D14 D13 D10 1 -0.38366 -0.35628 -0.35569 -0.32831 0.26316 D23 D12 D9 D24 D21 1 0.25539 0.24255 0.23597 0.23496 0.22876 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.89873090D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.59453 -0.40820 -0.37163 0.36527 -0.17997 Iteration 1 RMS(Cart)= 0.00685770 RMS(Int)= 0.00001551 Iteration 2 RMS(Cart)= 0.00001860 RMS(Int)= 0.00001143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54501 -0.00001 -0.00001 -0.00001 -0.00001 2.54500 R2 2.75560 0.00000 -0.00002 0.00001 -0.00001 2.75559 R3 2.05732 0.00000 -0.00001 0.00001 0.00000 2.05731 R4 2.78436 0.00001 0.00000 0.00001 0.00000 2.78436 R5 2.05986 0.00000 0.00001 -0.00002 0.00000 2.05986 R6 2.81081 0.00001 0.00003 0.00002 0.00004 2.81085 R7 2.53902 -0.00001 0.00001 -0.00002 0.00000 2.53901 R8 2.78435 0.00001 0.00000 0.00001 0.00001 2.78436 R9 2.53900 -0.00001 0.00002 -0.00001 0.00001 2.53901 R10 2.54501 -0.00001 -0.00002 0.00000 -0.00001 2.54500 R11 2.05986 0.00000 0.00000 -0.00001 0.00000 2.05986 R12 2.05731 0.00000 0.00001 0.00000 0.00001 2.05732 R13 2.03995 0.00000 0.00000 0.00000 0.00000 2.03995 R14 2.04081 0.00000 0.00001 0.00000 0.00001 2.04082 R15 2.04081 0.00000 0.00001 -0.00001 0.00001 2.04082 R16 2.03995 0.00000 0.00001 0.00000 0.00001 2.03996 A1 2.10620 0.00000 0.00000 0.00002 0.00001 2.10621 A2 2.12941 0.00000 0.00001 0.00000 0.00002 2.12942 A3 2.04758 -0.00001 -0.00001 -0.00002 -0.00003 2.04755 A4 2.13210 0.00000 0.00008 -0.00002 0.00004 2.13214 A5 2.12051 0.00001 -0.00003 0.00002 0.00000 2.12052 A6 2.03057 0.00000 -0.00005 0.00000 -0.00004 2.03053 A7 2.04461 0.00000 0.00011 0.00001 0.00007 2.04468 A8 2.09620 0.00001 -0.00009 0.00004 -0.00003 2.09617 A9 2.14238 -0.00002 -0.00002 -0.00005 -0.00004 2.14233 A10 2.04462 0.00000 0.00011 0.00000 0.00006 2.04468 A11 2.14238 -0.00002 -0.00001 -0.00005 -0.00004 2.14234 A12 2.09618 0.00002 -0.00009 0.00005 -0.00002 2.09617 A13 2.13210 0.00000 0.00008 -0.00001 0.00004 2.13214 A14 2.03057 0.00000 -0.00005 -0.00001 -0.00004 2.03053 A15 2.12051 0.00001 -0.00003 0.00002 0.00001 2.12052 A16 2.10619 0.00001 0.00003 0.00001 0.00003 2.10622 A17 2.04758 -0.00001 -0.00002 -0.00002 -0.00003 2.04755 A18 2.12941 0.00000 -0.00001 0.00001 0.00001 2.12942 A19 2.15340 0.00000 0.00002 0.00000 0.00002 2.15342 A20 2.15863 0.00000 0.00002 0.00001 0.00002 2.15865 A21 1.97115 0.00000 -0.00004 0.00000 -0.00004 1.97111 A22 2.15869 0.00000 -0.00002 0.00000 -0.00002 2.15866 A23 2.15347 0.00000 -0.00003 -0.00001 -0.00003 2.15343 A24 1.97103 0.00001 0.00005 0.00001 0.00006 1.97109 D1 0.00198 0.00000 -0.00063 0.00007 -0.00057 0.00141 D2 3.14118 0.00000 0.00006 -0.00008 -0.00002 3.14116 D3 -3.13933 0.00000 -0.00067 0.00005 -0.00062 -3.13995 D4 -0.00012 0.00000 0.00002 -0.00010 -0.00008 -0.00020 D5 0.01089 0.00000 -0.00276 -0.00003 -0.00279 0.00810 D6 -3.13103 0.00000 -0.00268 0.00004 -0.00265 -3.13367 D7 -3.13098 0.00000 -0.00272 -0.00002 -0.00274 -3.13372 D8 0.01029 0.00000 -0.00265 0.00005 -0.00259 0.00770 D9 -0.02588 0.00000 0.00673 -0.00002 0.00672 -0.01917 D10 3.11266 0.00000 0.00756 -0.00003 0.00753 3.12019 D11 3.11798 0.00000 0.00607 0.00012 0.00620 3.12418 D12 -0.02666 0.00000 0.00690 0.00011 0.00701 -0.01965 D13 0.03646 0.00000 -0.00933 -0.00006 -0.00939 0.02707 D14 -3.10203 0.00000 -0.01013 -0.00006 -0.01019 -3.11222 D15 -3.10200 0.00000 -0.01018 -0.00005 -0.01023 -3.11223 D16 0.04270 0.00000 -0.01098 -0.00005 -0.01103 0.03167 D17 0.00346 0.00000 -0.00086 -0.00008 -0.00094 0.00252 D18 -3.13718 0.00000 -0.00121 0.00009 -0.00112 -3.13830 D19 -3.14135 0.00000 0.00001 -0.00010 -0.00008 -3.14143 D20 0.00119 0.00000 -0.00033 0.00007 -0.00026 0.00094 D21 -0.02581 0.00000 0.00651 0.00009 0.00660 -0.01920 D22 3.11812 0.00000 0.00595 0.00000 0.00594 3.12407 D23 3.11277 0.00000 0.00729 0.00009 0.00738 3.12015 D24 -0.02649 0.00000 0.00673 0.00000 0.00672 -0.01976 D25 0.00128 0.00000 -0.00041 0.00001 -0.00039 0.00089 D26 -3.14136 0.00000 -0.00012 0.00006 -0.00006 -3.14142 D27 -3.13712 0.00000 -0.00123 0.00001 -0.00122 -3.13834 D28 0.00342 0.00000 -0.00094 0.00006 -0.00088 0.00254 D29 0.00190 0.00000 -0.00040 -0.00005 -0.00045 0.00145 D30 -3.13936 0.00000 -0.00048 -0.00012 -0.00060 -3.13996 D31 3.14103 0.00000 0.00019 0.00005 0.00024 3.14128 D32 -0.00022 0.00000 0.00011 -0.00002 0.00009 -0.00013 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.019821 0.001800 NO RMS Displacement 0.006858 0.001200 NO Predicted change in Energy=-4.469719D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.304304 0.506807 0.040254 2 6 0 0.789818 0.352316 0.810175 3 6 0 1.618660 1.494585 1.233499 4 6 0 1.212921 2.842585 0.753144 5 6 0 -0.002747 2.923348 -0.075466 6 6 0 -0.715033 1.830951 -0.411723 7 1 0 2.991680 0.322186 2.376699 8 1 0 -0.915781 -0.338877 -0.269822 9 1 0 1.108715 -0.631045 1.155829 10 6 0 2.687927 1.295576 2.022352 11 6 0 1.905851 3.956524 1.043341 12 1 0 -0.297389 3.919343 -0.406144 13 1 0 -1.612117 1.893396 -1.025385 14 1 0 2.804707 3.963852 1.641930 15 1 0 3.332587 2.089668 2.368955 16 1 0 1.620765 4.939612 0.700442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346755 0.000000 3 C 2.469277 1.473417 0.000000 4 C 2.875073 2.526600 1.487438 0.000000 5 C 2.438032 2.832441 2.526601 1.473420 0.000000 6 C 1.458197 2.438026 2.875069 2.469276 1.346755 7 H 4.044325 2.702425 2.136962 3.486018 4.663233 8 H 1.088684 2.133826 3.470583 3.962264 3.393157 9 H 2.129750 1.090033 2.187322 3.498446 3.922390 10 C 3.674821 2.441706 1.343587 2.485914 3.780239 11 C 4.217999 3.780239 2.485917 1.343587 2.441706 12 H 3.441616 3.922388 3.498446 2.187325 1.090031 13 H 2.183711 3.393155 3.962263 3.470586 2.133827 14 H 4.917568 4.218386 2.769622 2.140318 3.451651 15 H 4.599486 3.451646 2.140311 2.769605 4.218373 16 H 4.877654 4.663239 3.486025 2.136969 2.702434 6 7 8 9 10 6 C 0.000000 7 H 4.877641 0.000000 8 H 2.183710 4.765430 0.000000 9 H 3.441613 2.438182 2.493276 0.000000 10 C 4.217995 1.079497 4.572987 2.637545 0.000000 11 C 3.674820 4.020607 5.304383 4.657668 2.941216 12 H 2.129751 5.612639 4.305047 5.012277 4.657666 13 H 1.088687 5.936145 2.457398 4.305046 5.304382 14 H 4.599492 3.719754 6.000859 4.921968 2.697787 15 H 4.917553 1.800075 5.559641 3.717467 1.079955 16 H 4.044334 5.099987 5.936155 5.612646 4.020607 11 12 13 14 15 11 C 0.000000 12 H 2.637547 0.000000 13 H 4.572988 2.493276 0.000000 14 H 1.079956 3.717470 5.559648 0.000000 15 H 2.697773 4.921952 6.000847 2.078410 0.000000 16 H 1.079498 2.438195 4.765442 1.800063 3.719738 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.848793 -0.729019 0.010359 2 6 0 0.690519 -1.416133 0.015408 3 6 0 -0.620413 -0.743721 -0.001226 4 6 0 -0.620421 0.743715 0.001223 5 6 0 0.690507 1.416140 -0.015419 6 6 0 1.848785 0.729031 -0.010339 7 1 0 -1.762286 -2.549904 -0.022130 8 1 0 2.816072 -1.228506 0.021165 9 1 0 0.674934 -2.505951 0.030416 10 6 0 -1.750321 -1.470474 -0.020306 11 6 0 -1.750333 1.470461 0.020321 12 1 0 0.674914 2.505955 -0.030533 13 1 0 2.816062 1.228527 -0.021162 14 1 0 -2.740045 1.038573 0.036087 15 1 0 -2.740029 -1.038583 -0.036100 16 1 0 -1.762317 2.549891 0.022130 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2177455 2.3558254 1.3602501 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6675185177 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_XYLYLENE_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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(RPM6) = 0.872905304864E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 1.0035 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 0.000004437 0.000002417 0.000002748 2 6 -0.000007895 -0.000006359 -0.000000093 3 6 0.000007705 -0.000010747 0.000004284 4 6 -0.000001881 0.000015146 -0.000003901 5 6 -0.000007307 -0.000002855 -0.000003176 6 6 0.000002798 0.000003761 0.000001617 7 1 0.000000886 -0.000000885 -0.000000294 8 1 -0.000000159 0.000000018 -0.000001706 9 1 0.000000844 0.000002790 -0.000001247 10 6 -0.000003038 0.000007458 -0.000001070 11 6 0.000001455 -0.000005873 0.000005772 12 1 0.000002821 -0.000001746 -0.000000521 13 1 0.000000281 -0.000000940 0.000000996 14 1 -0.000000542 -0.000001045 -0.000001397 15 1 0.000000372 -0.000000980 -0.000000674 16 1 -0.000000777 -0.000000159 -0.000001340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015146 RMS 0.000004195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006769 RMS 0.000002258 Search for a local minimum. Step number 12 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -5.36D-08 DEPred=-4.47D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 2.87D-02 DXMaxT set to 3.65D-01 ITU= 0 0 0 1 1 0 0 0 1 1 1 0 Eigenvalues --- 0.00003 0.01062 0.01665 0.01817 0.02073 Eigenvalues --- 0.02097 0.02130 0.02384 0.02512 0.02806 Eigenvalues --- 0.02872 0.03322 0.04044 0.15084 0.15710 Eigenvalues --- 0.16000 0.16000 0.16003 0.16006 0.16025 Eigenvalues --- 0.16087 0.21089 0.22065 0.23107 0.24413 Eigenvalues --- 0.25016 0.33115 0.34148 0.34723 0.34798 Eigenvalues --- 0.34864 0.34983 0.35212 0.35879 0.35911 Eigenvalues --- 0.36052 0.36427 0.36573 0.53125 0.54939 Eigenvalues --- 0.56350 0.56604 Eigenvalue 1 is 2.86D-05 Eigenvector: D16 D15 D14 D13 D10 1 -0.38401 -0.35696 -0.35530 -0.32825 0.26199 D23 D12 D24 D9 D21 1 0.25772 0.24077 0.23757 0.23408 0.23142 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-7.52395560D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.53995 -0.55247 -0.04191 0.12229 -0.06786 Iteration 1 RMS(Cart)= 0.00511712 RMS(Int)= 0.00001173 Iteration 2 RMS(Cart)= 0.00001036 RMS(Int)= 0.00001019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54500 0.00000 0.00000 0.00000 0.00000 2.54499 R2 2.75559 0.00000 -0.00002 0.00000 -0.00001 2.75558 R3 2.05731 0.00000 0.00001 0.00000 0.00000 2.05732 R4 2.78436 0.00000 -0.00001 0.00001 0.00000 2.78435 R5 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R6 2.81085 0.00001 0.00002 0.00002 0.00002 2.81087 R7 2.53901 0.00000 0.00001 0.00000 0.00001 2.53902 R8 2.78436 0.00000 0.00000 0.00000 -0.00001 2.78435 R9 2.53901 -0.00001 0.00001 0.00000 0.00001 2.53902 R10 2.54500 0.00000 0.00000 -0.00001 -0.00001 2.54499 R11 2.05986 0.00000 0.00001 0.00000 0.00000 2.05986 R12 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.03995 0.00000 0.00000 0.00000 0.00000 2.03996 R14 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R15 2.04082 0.00000 0.00001 -0.00001 0.00000 2.04082 R16 2.03996 0.00000 0.00001 -0.00001 0.00000 2.03996 A1 2.10621 0.00000 0.00002 0.00000 0.00001 2.10622 A2 2.12942 0.00000 -0.00001 0.00001 0.00000 2.12943 A3 2.04755 0.00000 -0.00001 -0.00001 -0.00001 2.04754 A4 2.13214 0.00000 0.00005 0.00000 0.00003 2.13217 A5 2.12052 0.00000 -0.00003 0.00001 -0.00001 2.12051 A6 2.03053 0.00000 -0.00002 -0.00001 -0.00002 2.03051 A7 2.04468 0.00000 0.00008 0.00000 0.00003 2.04472 A8 2.09617 0.00001 -0.00006 0.00000 -0.00003 2.09614 A9 2.14233 -0.00001 -0.00002 0.00000 0.00000 2.14233 A10 2.04468 0.00000 0.00008 0.00000 0.00003 2.04472 A11 2.14234 -0.00001 -0.00002 0.00000 0.00000 2.14233 A12 2.09617 0.00001 -0.00005 0.00000 -0.00003 2.09614 A13 2.13214 0.00000 0.00005 0.00000 0.00003 2.13216 A14 2.03053 0.00000 -0.00002 0.00000 -0.00002 2.03051 A15 2.12052 0.00000 -0.00002 0.00000 -0.00001 2.12051 A16 2.10622 0.00000 0.00001 0.00001 0.00001 2.10622 A17 2.04755 0.00000 -0.00001 0.00000 -0.00001 2.04754 A18 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A19 2.15342 0.00000 0.00000 0.00001 0.00001 2.15343 A20 2.15865 0.00000 0.00000 0.00001 0.00001 2.15867 A21 1.97111 0.00000 0.00000 -0.00002 -0.00002 1.97109 A22 2.15866 0.00000 0.00001 -0.00001 0.00000 2.15866 A23 2.15343 0.00000 0.00000 -0.00001 -0.00001 2.15342 A24 1.97109 0.00000 -0.00001 0.00002 0.00001 1.97110 D1 0.00141 0.00000 -0.00038 -0.00004 -0.00042 0.00099 D2 3.14116 0.00000 -0.00004 0.00017 0.00013 3.14129 D3 -3.13995 0.00000 -0.00039 -0.00013 -0.00052 -3.14047 D4 -0.00020 0.00000 -0.00004 0.00007 0.00003 -0.00017 D5 0.00810 0.00000 -0.00195 -0.00013 -0.00209 0.00601 D6 -3.13367 0.00000 -0.00188 -0.00018 -0.00206 -3.13573 D7 -3.13372 0.00000 -0.00195 -0.00004 -0.00199 -3.13571 D8 0.00770 0.00000 -0.00187 -0.00009 -0.00196 0.00574 D9 -0.01917 0.00000 0.00464 0.00038 0.00502 -0.01415 D10 3.12019 0.00000 0.00518 0.00042 0.00560 3.12580 D11 3.12418 0.00000 0.00432 0.00019 0.00450 3.12868 D12 -0.01965 0.00000 0.00485 0.00023 0.00508 -0.01456 D13 0.02707 0.00000 -0.00649 -0.00054 -0.00703 0.02004 D14 -3.11222 0.00000 -0.00700 -0.00061 -0.00761 -3.11983 D15 -3.11223 0.00000 -0.00704 -0.00059 -0.00763 -3.11986 D16 0.03167 0.00000 -0.00755 -0.00065 -0.00821 0.02346 D17 0.00252 0.00000 -0.00061 -0.00002 -0.00063 0.00189 D18 -3.13830 0.00000 -0.00077 -0.00011 -0.00088 -3.13918 D19 -3.14143 0.00000 -0.00004 0.00003 -0.00001 -3.14145 D20 0.00094 0.00000 -0.00020 -0.00007 -0.00026 0.00067 D21 -0.01920 0.00000 0.00455 0.00041 0.00496 -0.01425 D22 3.12407 0.00000 0.00410 0.00047 0.00457 3.12864 D23 3.12015 0.00000 0.00504 0.00047 0.00551 3.12566 D24 -0.01976 0.00000 0.00459 0.00054 0.00513 -0.01463 D25 0.00089 0.00000 -0.00018 -0.00004 -0.00022 0.00066 D26 -3.14142 0.00000 -0.00002 -0.00007 -0.00009 -3.14150 D27 -3.13834 0.00000 -0.00071 -0.00011 -0.00082 -3.13915 D28 0.00254 0.00000 -0.00054 -0.00014 -0.00068 0.00187 D29 0.00145 0.00000 -0.00028 -0.00007 -0.00035 0.00110 D30 -3.13996 0.00000 -0.00036 -0.00002 -0.00038 -3.14034 D31 3.14128 0.00000 0.00019 -0.00013 0.00006 3.14133 D32 -0.00013 0.00000 0.00011 -0.00009 0.00002 -0.00011 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.014647 0.001800 NO RMS Displacement 0.005117 0.001200 NO Predicted change in Energy=-2.277210D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.305810 0.507079 0.042391 2 6 0 0.787587 0.352734 0.813367 3 6 0 1.618848 1.494530 1.233202 4 6 0 1.212670 2.842635 0.753474 5 6 0 -0.000633 2.922902 -0.078635 6 6 0 -0.713606 1.830649 -0.413885 7 1 0 2.995105 0.321471 2.371842 8 1 0 -0.918796 -0.338320 -0.265482 9 1 0 1.104355 -0.630222 1.162115 10 6 0 2.691009 1.294931 2.017977 11 6 0 1.902840 3.957215 1.047780 12 1 0 -0.293137 3.918470 -0.412481 13 1 0 -1.609131 1.892792 -1.029853 14 1 0 2.799476 3.965056 1.649681 15 1 0 3.338032 2.088540 2.361275 16 1 0 1.617448 4.940364 0.705311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346753 0.000000 3 C 2.469291 1.473416 0.000000 4 C 2.875107 2.526635 1.487450 0.000000 5 C 2.438028 2.832440 2.526635 1.473416 0.000000 6 C 1.458192 2.438024 2.875103 2.469288 1.346752 7 H 4.044358 2.702398 2.136972 3.486037 4.663338 8 H 1.088686 2.133827 3.470596 3.962309 3.393155 9 H 2.129742 1.090033 2.187311 3.498494 3.922391 10 C 3.674857 2.441687 1.343593 2.485929 3.780346 11 C 4.218101 3.780346 2.485930 1.343592 2.441685 12 H 3.441607 3.922390 3.498492 2.187311 1.090031 13 H 2.183702 3.393154 3.962307 3.470593 2.133824 14 H 4.917701 4.218528 2.769627 2.140320 3.451633 15 H 4.599546 3.451638 2.140325 2.769630 4.218532 16 H 4.877746 4.663335 3.486036 2.136969 2.702391 6 7 8 9 10 6 C 0.000000 7 H 4.877749 0.000000 8 H 2.183702 4.765441 0.000000 9 H 3.441606 2.438051 2.493268 0.000000 10 C 4.218099 1.079499 4.573007 2.637458 0.000000 11 C 3.674853 4.020549 5.304518 4.657814 2.941131 12 H 2.129741 5.612788 4.305035 5.012279 4.657812 13 H 1.088688 5.936292 2.457374 4.305036 5.304518 14 H 4.599538 3.719609 6.001037 4.922168 2.697586 15 H 4.917702 1.800067 5.559684 3.717386 1.079957 16 H 4.044348 5.099945 5.936286 5.612786 4.020549 11 12 13 14 15 11 C 0.000000 12 H 2.637457 0.000000 13 H 4.573001 2.493263 0.000000 14 H 1.079955 3.717383 5.559675 0.000000 15 H 2.697590 4.922170 6.001041 2.077913 0.000000 16 H 1.079498 2.438045 4.765428 1.800070 3.719614 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.848824 -0.729056 0.007685 2 6 0 0.690550 -1.416174 0.011383 3 6 0 -0.620409 -0.743724 -0.000921 4 6 0 -0.620410 0.743724 0.000888 5 6 0 0.690549 1.416174 -0.011441 6 6 0 1.848820 0.729055 -0.007649 7 1 0 -1.762368 -2.549920 -0.016355 8 1 0 2.816111 -1.228585 0.015762 9 1 0 0.674978 -2.506039 0.022517 10 6 0 -1.750390 -1.470488 -0.015032 11 6 0 -1.750388 1.470489 0.015058 12 1 0 0.674978 2.506037 -0.022614 13 1 0 2.816107 1.228589 -0.015627 14 1 0 -2.740160 1.038612 0.026765 15 1 0 -2.740165 -1.038613 -0.026697 16 1 0 -1.762360 2.549920 0.016431 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2178317 2.3558200 1.3601824 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6672414455 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_XYLYLENE_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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(RPM6) = 0.872905063075E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 1.0035 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 0.000003483 0.000001108 0.000000575 2 6 -0.000002888 -0.000005200 -0.000003869 3 6 0.000006400 -0.000003736 0.000007995 4 6 0.000002618 0.000008845 0.000000736 5 6 -0.000003512 -0.000000557 -0.000004898 6 6 0.000000224 0.000000724 -0.000000051 7 1 -0.000000967 -0.000000249 0.000000150 8 1 -0.000000859 0.000000231 0.000001007 9 1 -0.000000424 0.000001679 0.000000210 10 6 -0.000002831 0.000006547 -0.000005166 11 6 0.000000994 -0.000008512 0.000001277 12 1 0.000000686 -0.000000581 0.000000370 13 1 -0.000000283 -0.000000276 0.000001469 14 1 -0.000000428 -0.000000087 0.000000155 15 1 -0.000001372 -0.000000386 -0.000000508 16 1 -0.000000839 0.000000448 0.000000549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008845 RMS 0.000003133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008231 RMS 0.000002151 Search for a local minimum. Step number 13 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -2.42D-08 DEPred=-2.28D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 2.14D-02 DXMaxT set to 3.65D-01 ITU= 0 0 0 0 1 1 0 0 0 1 1 1 0 Eigenvalues --- 0.00002 0.01133 0.01654 0.01844 0.02075 Eigenvalues --- 0.02092 0.02179 0.02360 0.02525 0.02742 Eigenvalues --- 0.02824 0.03421 0.03873 0.15140 0.15556 Eigenvalues --- 0.16000 0.16000 0.16003 0.16013 0.16024 Eigenvalues --- 0.16073 0.19945 0.22068 0.22958 0.24413 Eigenvalues --- 0.25005 0.33445 0.34170 0.34642 0.34790 Eigenvalues --- 0.34820 0.34976 0.35238 0.35848 0.35884 Eigenvalues --- 0.36044 0.36057 0.36548 0.53142 0.55053 Eigenvalues --- 0.56268 0.56677 Eigenvalue 1 is 2.04D-05 Eigenvector: D16 D14 D15 D13 D10 1 -0.38417 -0.35621 -0.35602 -0.32806 0.26013 D23 D12 D24 D9 D21 1 0.25953 0.24055 0.23811 0.23295 0.23217 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-6.45929193D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.27501 0.33440 -0.56213 -0.03561 -0.01167 Iteration 1 RMS(Cart)= 0.00660313 RMS(Int)= 0.00001242 Iteration 2 RMS(Cart)= 0.00001724 RMS(Int)= 0.00000776 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 0.00000 -0.00001 0.00000 0.00000 2.54499 R2 2.75558 0.00000 -0.00001 0.00000 -0.00001 2.75558 R3 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R4 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R5 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R6 2.81087 0.00000 0.00003 -0.00002 0.00001 2.81088 R7 2.53902 -0.00001 0.00000 0.00000 0.00000 2.53902 R8 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R9 2.53902 -0.00001 0.00001 -0.00001 0.00000 2.53902 R10 2.54499 0.00000 -0.00001 0.00000 0.00000 2.54499 R11 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R12 2.05732 0.00000 0.00001 0.00000 0.00000 2.05733 R13 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R14 2.04082 0.00000 0.00001 0.00000 0.00000 2.04082 R15 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R16 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 A1 2.10622 0.00000 0.00001 0.00000 0.00000 2.10622 A2 2.12943 0.00000 0.00001 -0.00001 0.00000 2.12943 A3 2.04754 0.00000 -0.00002 0.00001 -0.00001 2.04754 A4 2.13217 0.00000 0.00004 0.00000 0.00002 2.13219 A5 2.12051 0.00000 0.00000 -0.00001 -0.00001 2.12050 A6 2.03051 0.00000 -0.00003 0.00001 -0.00002 2.03050 A7 2.04472 0.00000 0.00006 0.00000 0.00003 2.04475 A8 2.09614 0.00001 -0.00003 0.00000 -0.00002 2.09612 A9 2.14233 -0.00001 -0.00003 0.00000 -0.00001 2.14232 A10 2.04472 0.00000 0.00006 0.00001 0.00003 2.04475 A11 2.14233 -0.00001 -0.00003 0.00000 -0.00001 2.14232 A12 2.09614 0.00001 -0.00003 -0.00001 -0.00002 2.09612 A13 2.13216 0.00000 0.00004 0.00000 0.00002 2.13219 A14 2.03051 0.00000 -0.00003 0.00001 -0.00001 2.03050 A15 2.12051 0.00000 0.00000 -0.00001 -0.00001 2.12050 A16 2.10622 0.00000 0.00002 -0.00001 0.00001 2.10623 A17 2.04754 0.00000 -0.00002 0.00001 -0.00001 2.04753 A18 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A19 2.15343 0.00000 0.00001 0.00000 0.00001 2.15343 A20 2.15867 0.00000 0.00002 -0.00001 0.00001 2.15867 A21 1.97109 0.00000 -0.00003 0.00001 -0.00001 1.97108 A22 2.15866 0.00000 -0.00001 0.00001 -0.00001 2.15865 A23 2.15342 0.00000 -0.00002 0.00001 -0.00001 2.15341 A24 1.97110 0.00000 0.00003 -0.00002 0.00002 1.97112 D1 0.00099 0.00000 -0.00053 0.00003 -0.00050 0.00049 D2 3.14129 0.00000 0.00001 0.00004 0.00005 3.14135 D3 -3.14047 0.00000 -0.00058 0.00005 -0.00053 -3.14100 D4 -0.00017 0.00000 -0.00005 0.00006 0.00002 -0.00015 D5 0.00601 0.00000 -0.00255 -0.00014 -0.00269 0.00332 D6 -3.13573 0.00000 -0.00245 -0.00016 -0.00260 -3.13834 D7 -3.13571 0.00000 -0.00250 -0.00016 -0.00266 -3.13837 D8 0.00574 0.00000 -0.00239 -0.00018 -0.00257 0.00316 D9 -0.01415 0.00000 0.00613 0.00030 0.00642 -0.00772 D10 3.12580 0.00000 0.00686 0.00032 0.00719 3.13299 D11 3.12868 0.00000 0.00561 0.00028 0.00590 3.13458 D12 -0.01456 0.00000 0.00635 0.00031 0.00666 -0.00790 D13 0.02004 0.00000 -0.00855 -0.00050 -0.00904 0.01099 D14 -3.11983 0.00000 -0.00926 -0.00057 -0.00982 -3.12965 D15 -3.11986 0.00000 -0.00931 -0.00053 -0.00983 -3.12969 D16 0.02346 0.00000 -0.01001 -0.00060 -0.01061 0.01285 D17 0.00189 0.00000 -0.00084 -0.00004 -0.00088 0.00101 D18 -3.13918 0.00000 -0.00104 -0.00006 -0.00110 -3.14028 D19 -3.14145 0.00000 -0.00006 -0.00001 -0.00007 -3.14152 D20 0.00067 0.00000 -0.00026 -0.00003 -0.00030 0.00038 D21 -0.01425 0.00000 0.00599 0.00041 0.00640 -0.00784 D22 3.12864 0.00000 0.00542 0.00037 0.00579 3.13443 D23 3.12566 0.00000 0.00668 0.00048 0.00716 3.13282 D24 -0.01463 0.00000 0.00611 0.00044 0.00655 -0.00808 D25 0.00066 0.00000 -0.00034 0.00002 -0.00032 0.00034 D26 -3.14150 0.00000 -0.00008 0.00002 -0.00005 -3.14156 D27 -3.13915 0.00000 -0.00107 -0.00006 -0.00112 -3.14027 D28 0.00187 0.00000 -0.00081 -0.00005 -0.00085 0.00101 D29 0.00110 0.00000 -0.00039 -0.00009 -0.00048 0.00062 D30 -3.14034 0.00000 -0.00049 -0.00007 -0.00057 -3.14091 D31 3.14133 0.00000 0.00021 -0.00005 0.00016 3.14149 D32 -0.00011 0.00000 0.00010 -0.00003 0.00007 -0.00003 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.018953 0.001800 NO RMS Displacement 0.006603 0.001200 NO Predicted change in Energy=-1.778833D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.307722 0.507441 0.045123 2 6 0 0.784756 0.353289 0.817435 3 6 0 1.619113 1.494463 1.232789 4 6 0 1.212382 2.842690 0.753863 5 6 0 0.002141 2.922315 -0.082754 6 6 0 -0.711735 1.830249 -0.416686 7 1 0 2.999483 0.320572 2.365583 8 1 0 -0.922715 -0.337562 -0.259824 9 1 0 1.098728 -0.629112 1.170256 10 6 0 2.694970 1.294112 2.012296 11 6 0 1.898961 3.958072 1.053492 12 1 0 -0.287641 3.917330 -0.420601 13 1 0 -1.605281 1.891995 -1.035563 14 1 0 2.792677 3.966554 1.659710 15 1 0 3.344982 2.087107 2.351341 16 1 0 1.613161 4.941311 0.711620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346751 0.000000 3 C 2.469303 1.473414 0.000000 4 C 2.875138 2.526663 1.487453 0.000000 5 C 2.438028 2.832440 2.526660 1.473415 0.000000 6 C 1.458189 2.438022 2.875130 2.469301 1.346750 7 H 4.044387 2.702379 2.136975 3.486036 4.663419 8 H 1.088687 2.133827 3.470605 3.962349 3.393156 9 H 2.129737 1.090033 2.187300 3.498529 3.922393 10 C 3.674885 2.441671 1.343592 2.485923 3.780424 11 C 4.218188 3.780428 2.485927 1.343594 2.441674 12 H 3.441604 3.922391 3.498527 2.187301 1.090032 13 H 2.183696 3.393154 3.962344 3.470604 2.133825 14 H 4.917808 4.218632 2.769611 2.140318 3.451624 15 H 4.599591 3.451630 2.140329 2.769625 4.218646 16 H 4.877829 4.663411 3.486031 2.136965 2.702362 6 7 8 9 10 6 C 0.000000 7 H 4.877836 0.000000 8 H 2.183695 4.765453 0.000000 9 H 3.441601 2.437945 2.493264 0.000000 10 C 4.218179 1.079500 4.573022 2.637386 0.000000 11 C 3.674886 4.020465 5.304633 4.657925 2.941024 12 H 2.129736 5.612902 4.305029 5.012282 4.657921 13 H 1.088690 5.936414 2.457354 4.305030 5.304627 14 H 4.599579 3.719436 6.001180 4.922313 2.697370 15 H 4.917815 1.800060 5.559716 3.717319 1.079958 16 H 4.044369 5.099874 5.936402 5.612896 4.020464 11 12 13 14 15 11 C 0.000000 12 H 2.637392 0.000000 13 H 4.573023 2.493258 0.000000 14 H 1.079955 3.717322 5.559706 0.000000 15 H 2.697388 4.922330 6.001191 2.077429 0.000000 16 H 1.079498 2.437932 4.765433 1.800080 3.719459 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.848856 -0.729081 0.004237 2 6 0 0.690584 -1.416205 0.006225 3 6 0 -0.620399 -0.743726 -0.000517 4 6 0 -0.620403 0.743726 0.000481 5 6 0 0.690579 1.416208 -0.006286 6 6 0 1.848850 0.729083 -0.004184 7 1 0 -1.762436 -2.549922 -0.008962 8 1 0 2.816150 -1.228642 0.008685 9 1 0 0.675023 -2.506111 0.012263 10 6 0 -1.750441 -1.470489 -0.008231 11 6 0 -1.750449 1.470488 0.008266 12 1 0 0.675019 2.506111 -0.012463 13 1 0 2.816144 1.228651 -0.008566 14 1 0 -2.740264 1.038601 0.014674 15 1 0 -2.740269 -1.038622 -0.014611 16 1 0 -1.762424 2.549920 0.009035 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179381 2.3558093 1.3601287 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6671570547 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_XYLYLENE_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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(RPM6) = 0.872904875017E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 1.0035 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 0.000000997 0.000002165 0.000000442 2 6 -0.000002698 -0.000004123 0.000000215 3 6 0.000003732 -0.000000920 0.000002857 4 6 0.000002288 0.000004777 0.000000504 5 6 -0.000002838 0.000000322 -0.000001641 6 6 -0.000000536 -0.000000558 -0.000001222 7 1 -0.000000996 -0.000000293 -0.000000744 8 1 -0.000000222 -0.000000261 0.000000951 9 1 0.000000418 0.000000377 -0.000001877 10 6 0.000000532 0.000003105 0.000000282 11 6 -0.000001648 -0.000006365 0.000000523 12 1 0.000000505 -0.000000479 -0.000001093 13 1 0.000000760 0.000000259 0.000001015 14 1 0.000000563 0.000001025 -0.000000232 15 1 -0.000001358 0.000000179 -0.000000886 16 1 0.000000502 0.000000790 0.000000906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006365 RMS 0.000001846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003808 RMS 0.000001252 Search for a local minimum. Step number 14 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.88D-08 DEPred=-1.78D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 2.76D-02 DXMaxT set to 3.65D-01 ITU= 0 0 0 0 0 1 1 0 0 0 1 1 1 0 Eigenvalues --- 0.00002 0.01186 0.01659 0.01808 0.02035 Eigenvalues --- 0.02087 0.02210 0.02320 0.02532 0.02661 Eigenvalues --- 0.02826 0.03489 0.03905 0.14815 0.15598 Eigenvalues --- 0.16000 0.16000 0.16002 0.16010 0.16025 Eigenvalues --- 0.16067 0.19531 0.22070 0.22919 0.24408 Eigenvalues --- 0.25004 0.33370 0.34153 0.34536 0.34770 Eigenvalues --- 0.34808 0.34976 0.35251 0.35676 0.35882 Eigenvalues --- 0.35972 0.36048 0.36535 0.53145 0.55128 Eigenvalues --- 0.56154 0.56584 Eigenvalue 1 is 1.69D-05 Eigenvector: D16 D15 D14 D13 D10 1 -0.38424 -0.35670 -0.35577 -0.32823 0.26104 D23 D12 D24 D9 D21 1 0.25854 0.23999 0.23812 0.23336 0.23177 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.42052903D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.89967 -0.53576 -0.47644 0.06669 0.04584 Iteration 1 RMS(Cart)= 0.00666243 RMS(Int)= 0.00001058 Iteration 2 RMS(Cart)= 0.00001756 RMS(Int)= 0.00000380 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R2 2.75558 0.00000 -0.00001 0.00000 0.00000 2.75557 R3 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R4 2.78435 0.00000 0.00000 0.00001 0.00000 2.78435 R5 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R6 2.81088 0.00000 0.00001 0.00000 0.00000 2.81088 R7 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R8 2.78435 0.00000 -0.00001 0.00001 0.00000 2.78435 R9 2.53902 0.00000 0.00001 -0.00001 0.00000 2.53902 R10 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R11 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R12 2.05733 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R14 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R15 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R16 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 A1 2.10622 0.00000 0.00000 0.00001 0.00001 2.10623 A2 2.12943 0.00000 0.00000 -0.00001 -0.00001 2.12942 A3 2.04754 0.00000 -0.00001 0.00000 0.00000 2.04754 A4 2.13219 0.00000 0.00002 -0.00001 0.00000 2.13219 A5 2.12050 0.00000 -0.00001 0.00000 -0.00001 2.12049 A6 2.03050 0.00000 -0.00001 0.00001 0.00000 2.03050 A7 2.04475 0.00000 0.00003 0.00000 0.00001 2.04476 A8 2.09612 0.00000 -0.00002 0.00001 0.00000 2.09611 A9 2.14232 0.00000 0.00000 -0.00001 -0.00001 2.14231 A10 2.04475 0.00000 0.00003 0.00000 0.00002 2.04476 A11 2.14232 0.00000 -0.00001 -0.00001 -0.00001 2.14231 A12 2.09612 0.00000 -0.00002 0.00001 0.00000 2.09612 A13 2.13219 0.00000 0.00002 0.00000 0.00001 2.13219 A14 2.03050 0.00000 -0.00001 0.00001 0.00000 2.03050 A15 2.12050 0.00000 -0.00001 0.00000 -0.00001 2.12049 A16 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A17 2.04753 0.00000 -0.00001 0.00000 0.00000 2.04754 A18 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A19 2.15343 0.00000 0.00001 -0.00001 0.00000 2.15343 A20 2.15867 0.00000 0.00001 -0.00001 0.00000 2.15867 A21 1.97108 0.00000 -0.00002 0.00002 0.00000 1.97108 A22 2.15865 0.00000 -0.00001 0.00001 0.00000 2.15866 A23 2.15341 0.00000 -0.00001 0.00001 0.00000 2.15341 A24 1.97112 0.00000 0.00001 -0.00002 -0.00001 1.97111 D1 0.00049 0.00000 -0.00049 0.00004 -0.00045 0.00004 D2 3.14135 0.00000 0.00011 0.00006 0.00017 3.14151 D3 -3.14100 0.00000 -0.00056 0.00002 -0.00054 -3.14154 D4 -0.00015 0.00000 0.00004 0.00004 0.00008 -0.00007 D5 0.00332 0.00000 -0.00268 -0.00007 -0.00274 0.00058 D6 -3.13834 0.00000 -0.00261 -0.00007 -0.00268 -3.14101 D7 -3.13837 0.00000 -0.00261 -0.00005 -0.00266 -3.14103 D8 0.00316 0.00000 -0.00254 -0.00005 -0.00260 0.00057 D9 -0.00772 0.00000 0.00639 0.00006 0.00645 -0.00127 D10 3.13299 0.00000 0.00714 0.00007 0.00721 3.14020 D11 3.13458 0.00000 0.00582 0.00004 0.00586 3.14044 D12 -0.00790 0.00000 0.00657 0.00004 0.00662 -0.00128 D13 0.01099 0.00000 -0.00901 -0.00012 -0.00913 0.00186 D14 -3.12965 0.00000 -0.00979 -0.00013 -0.00992 -3.13957 D15 -3.12969 0.00000 -0.00979 -0.00013 -0.00991 -3.13961 D16 0.01285 0.00000 -0.01056 -0.00014 -0.01070 0.00215 D17 0.00101 0.00000 -0.00085 0.00000 -0.00085 0.00016 D18 -3.14028 0.00000 -0.00110 -0.00001 -0.00111 -3.14139 D19 -3.14152 0.00000 -0.00006 0.00001 -0.00005 -3.14156 D20 0.00038 0.00000 -0.00031 0.00000 -0.00031 0.00007 D21 -0.00784 0.00000 0.00639 0.00009 0.00649 -0.00135 D22 3.13443 0.00000 0.00582 0.00010 0.00592 3.14035 D23 3.13282 0.00000 0.00715 0.00010 0.00725 3.14008 D24 -0.00808 0.00000 0.00658 0.00011 0.00668 -0.00140 D25 0.00034 0.00000 -0.00030 0.00002 -0.00028 0.00006 D26 -3.14156 0.00000 -0.00005 0.00003 -0.00003 -3.14158 D27 -3.14027 0.00000 -0.00110 0.00001 -0.00109 -3.14136 D28 0.00101 0.00000 -0.00085 0.00002 -0.00083 0.00018 D29 0.00062 0.00000 -0.00049 0.00000 -0.00049 0.00013 D30 -3.14091 0.00000 -0.00056 0.00000 -0.00056 -3.14147 D31 3.14149 0.00000 0.00011 0.00000 0.00010 -3.14159 D32 -0.00003 0.00000 0.00004 0.00000 0.00003 0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.019049 0.001800 NO RMS Displacement 0.006662 0.001200 NO Predicted change in Energy=-6.023888D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4582 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,9) 1.09 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4875 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3436 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4734 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3436 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R11 R(5,12) 1.09 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0887 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0795 -DE/DX = 0.0 ! ! R14 R(10,15) 1.08 -DE/DX = 0.0 ! ! R15 R(11,14) 1.08 -DE/DX = 0.0 ! ! R16 R(11,16) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6775 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.0073 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.3152 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1655 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.4957 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.3388 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1555 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.0987 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.7458 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1553 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.7459 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.0987 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1653 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.339 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.4957 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.678 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.3151 -DE/DX = 0.0 ! ! A18 A(5,6,13) 122.0069 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.3825 -DE/DX = 0.0 ! ! A20 A(3,10,15) 123.6829 -DE/DX = 0.0 ! ! A21 A(7,10,15) 112.9346 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.6818 -DE/DX = 0.0 ! ! A23 A(4,11,16) 123.3814 -DE/DX = 0.0 ! ! A24 A(14,11,16) 112.9368 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0284 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9858 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.966 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0085 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1902 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.8134 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.8151 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.1813 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.4425 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.507 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.598 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -0.4526 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.6298 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -179.3157 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.3182 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.7364 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 0.0579 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -179.9248 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -179.9956 -DE/DX = 0.0 ! ! D20 D(4,3,10,15) 0.0217 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.4493 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 179.5898 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 179.4976 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -0.4632 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) 0.0195 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) -179.9979 -DE/DX = 0.0 ! ! D27 D(5,4,11,14) -179.9244 -DE/DX = 0.0 ! ! D28 D(5,4,11,16) 0.0581 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.0355 -DE/DX = 0.0 ! ! D30 D(4,5,6,13) -179.9608 -DE/DX = 0.0 ! ! D31 D(12,5,6,1) -180.0057 -DE/DX = 0.0 ! ! D32 D(12,5,6,13) -0.0019 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.307722 0.507441 0.045123 2 6 0 0.784756 0.353289 0.817435 3 6 0 1.619113 1.494463 1.232789 4 6 0 1.212382 2.842690 0.753863 5 6 0 0.002141 2.922315 -0.082754 6 6 0 -0.711735 1.830249 -0.416686 7 1 0 2.999483 0.320572 2.365583 8 1 0 -0.922715 -0.337562 -0.259824 9 1 0 1.098728 -0.629112 1.170256 10 6 0 2.694970 1.294112 2.012296 11 6 0 1.898961 3.958072 1.053492 12 1 0 -0.287641 3.917330 -0.420601 13 1 0 -1.605281 1.891995 -1.035563 14 1 0 2.792677 3.966554 1.659710 15 1 0 3.344982 2.087107 2.351341 16 1 0 1.613161 4.941311 0.711620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346751 0.000000 3 C 2.469303 1.473414 0.000000 4 C 2.875138 2.526663 1.487453 0.000000 5 C 2.438028 2.832440 2.526660 1.473415 0.000000 6 C 1.458189 2.438022 2.875130 2.469301 1.346750 7 H 4.044387 2.702379 2.136975 3.486036 4.663419 8 H 1.088687 2.133827 3.470605 3.962349 3.393156 9 H 2.129737 1.090033 2.187300 3.498529 3.922393 10 C 3.674885 2.441671 1.343592 2.485923 3.780424 11 C 4.218188 3.780428 2.485927 1.343594 2.441674 12 H 3.441604 3.922391 3.498527 2.187301 1.090032 13 H 2.183696 3.393154 3.962344 3.470604 2.133825 14 H 4.917808 4.218632 2.769611 2.140318 3.451624 15 H 4.599591 3.451630 2.140329 2.769625 4.218646 16 H 4.877829 4.663411 3.486031 2.136965 2.702362 6 7 8 9 10 6 C 0.000000 7 H 4.877836 0.000000 8 H 2.183695 4.765453 0.000000 9 H 3.441601 2.437945 2.493264 0.000000 10 C 4.218179 1.079500 4.573022 2.637386 0.000000 11 C 3.674886 4.020465 5.304633 4.657925 2.941024 12 H 2.129736 5.612902 4.305029 5.012282 4.657921 13 H 1.088690 5.936414 2.457354 4.305030 5.304627 14 H 4.599579 3.719436 6.001180 4.922313 2.697370 15 H 4.917815 1.800060 5.559716 3.717319 1.079958 16 H 4.044369 5.099874 5.936402 5.612896 4.020464 11 12 13 14 15 11 C 0.000000 12 H 2.637392 0.000000 13 H 4.573023 2.493258 0.000000 14 H 1.079955 3.717322 5.559706 0.000000 15 H 2.697388 4.922330 6.001191 2.077429 0.000000 16 H 1.079498 2.437932 4.765433 1.800080 3.719459 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.848856 -0.729081 0.004237 2 6 0 0.690584 -1.416205 0.006225 3 6 0 -0.620399 -0.743726 -0.000517 4 6 0 -0.620403 0.743726 0.000481 5 6 0 0.690579 1.416208 -0.006286 6 6 0 1.848850 0.729083 -0.004184 7 1 0 -1.762436 -2.549922 -0.008962 8 1 0 2.816150 -1.228642 0.008685 9 1 0 0.675023 -2.506111 0.012263 10 6 0 -1.750441 -1.470489 -0.008231 11 6 0 -1.750449 1.470488 0.008266 12 1 0 0.675019 2.506111 -0.012463 13 1 0 2.816144 1.228651 -0.008566 14 1 0 -2.740264 1.038601 0.014674 15 1 0 -2.740269 -1.038622 -0.014611 16 1 0 -1.762424 2.549920 0.009035 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179381 2.3558093 1.3601287 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08633 -1.00941 -0.98690 -0.89955 -0.83293 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50335 -0.48948 -0.48380 Alpha occ. eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39491 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15761 0.17105 0.19249 0.20048 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22226 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138147 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169428 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937887 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937890 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169429 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138147 7 H 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 H 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 C 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843597 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853872 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849264 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366011 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366008 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849264 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.853872 0.000000 0.000000 0.000000 14 H 0.000000 0.841794 0.000000 0.000000 15 H 0.000000 0.000000 0.841795 0.000000 16 H 0.000000 0.000000 0.000000 0.843597 Mulliken charges: 1 1 C -0.138147 2 C -0.169428 3 C 0.062113 4 C 0.062110 5 C -0.169429 6 C -0.138147 7 H 0.156403 8 H 0.146128 9 H 0.150736 10 C -0.366011 11 C -0.366008 12 H 0.150736 13 H 0.146128 14 H 0.158206 15 H 0.158205 16 H 0.156403 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007981 2 C -0.018691 3 C 0.062113 4 C 0.062110 5 C -0.018692 6 C 0.007981 10 C -0.051403 11 C -0.051399 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2469 Y= 0.0000 Z= 0.0000 Tot= 0.2469 N-N= 1.866671570547D+02 E-N=-3.231313350743D+02 KE=-2.480823687072D+01 1|1| IMPERIAL COLLEGE-CHWS-112|FOpt|RPM6|ZDO|C8H8|SB6014|10-Nov-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||EX3_XYLYLE NE_OPT||0,1|C,-0.3077223824,0.5074411409,0.0451226898|C,0.7847555682,0 .3532889515,0.8174349921|C,1.6191133684,1.4944632055,1.2327885583|C,1. 2123821226,2.8426901196,0.7538629837|C,0.00214103,2.9223145285,-0.0827 539644|C,-0.7117347377,1.8302491065,-0.4166862053|H,2.9994827424,0.320 5723411,2.3655832271|H,-0.9227147697,-0.3375621945,-0.2598244321|H,1.0 987282083,-0.6291116221,1.1702561735|C,2.6949698457,1.29411205,2.01229 5585|C,1.8989607772,3.9580722846,1.053491627|H,-0.2876413001,3.9173296 261,-0.4206007444|H,-1.6052812858,1.8919945496,-1.0355627301|H,2.79267 72373,3.9665536581,1.6597104647|H,3.3449819937,2.0871070514,2.35134121 36|H,1.6131609419,4.9413112033,0.7116195615||Version=EM64W-G09RevD.01| State=1-A|HF=0.0872905|RMSD=3.529e-009|RMSF=1.846e-006|Dipole=-0.07573 33,-0.0393263,-0.046369|PG=C01 [X(C8H8)]||@ IT IS IMPOSSIBLE TO MEDITATE ON TIME AND THE MYSTERY OF NATURE WITHOUT AN OVERWHELMING EMOTION AT THE LIMITATIONS OF HUMAN INTELLIGENCE. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 1 minutes 51.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 10 11:41:42 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=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=3900000,70=2,71=2,75=-5,116=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_XYLYLENE_OPT.chk" ---------------- EX3_XYLYLENE_OPT ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.3077223824,0.5074411409,0.0451226898 C,0,0.7847555682,0.3532889515,0.8174349921 C,0,1.6191133684,1.4944632055,1.2327885583 C,0,1.2123821226,2.8426901196,0.7538629837 C,0,0.00214103,2.9223145285,-0.0827539644 C,0,-0.7117347377,1.8302491065,-0.4166862053 H,0,2.9994827424,0.3205723411,2.3655832271 H,0,-0.9227147697,-0.3375621945,-0.2598244321 H,0,1.0987282083,-0.6291116221,1.1702561735 C,0,2.6949698457,1.29411205,2.012295585 C,0,1.8989607772,3.9580722846,1.053491627 H,0,-0.2876413001,3.9173296261,-0.4206007444 H,0,-1.6052812858,1.8919945496,-1.0355627301 H,0,2.7926772373,3.9665536581,1.6597104647 H,0,3.3449819937,2.0871070514,2.3513412136 H,0,1.6131609419,4.9413112033,0.7116195615 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4582 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4734 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.09 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4875 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3436 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4734 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3436 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3468 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.09 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0795 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.08 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.08 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.0795 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6775 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 122.0073 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.3152 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.1655 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4957 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.3388 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.1555 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.0987 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.7458 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.1553 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.7459 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.0987 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.1653 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.339 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.4957 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.678 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.3151 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 122.0069 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.3825 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 123.6829 calculate D2E/DX2 analytically ! ! A21 A(7,10,15) 112.9346 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.6818 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 123.3814 calculate D2E/DX2 analytically ! ! A24 A(14,11,16) 112.9368 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0284 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9858 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.966 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0085 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1902 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.8134 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.8151 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.1813 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.4425 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 179.507 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.598 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -0.4526 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.6298 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -179.3157 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -179.3182 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.7364 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 0.0579 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -179.9248 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -179.9956 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,15) 0.0217 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -0.4493 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 179.5898 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 179.4976 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -0.4632 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) 0.0195 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) -179.9979 calculate D2E/DX2 analytically ! ! D27 D(5,4,11,14) -179.9244 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,16) 0.0581 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) 0.0355 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,13) -179.9608 calculate D2E/DX2 analytically ! ! D31 D(12,5,6,1) 179.9943 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,13) -0.0019 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.307722 0.507441 0.045123 2 6 0 0.784756 0.353289 0.817435 3 6 0 1.619113 1.494463 1.232789 4 6 0 1.212382 2.842690 0.753863 5 6 0 0.002141 2.922315 -0.082754 6 6 0 -0.711735 1.830249 -0.416686 7 1 0 2.999483 0.320572 2.365583 8 1 0 -0.922715 -0.337562 -0.259824 9 1 0 1.098728 -0.629112 1.170256 10 6 0 2.694970 1.294112 2.012296 11 6 0 1.898961 3.958072 1.053492 12 1 0 -0.287641 3.917330 -0.420601 13 1 0 -1.605281 1.891995 -1.035563 14 1 0 2.792677 3.966554 1.659710 15 1 0 3.344982 2.087107 2.351341 16 1 0 1.613161 4.941311 0.711620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346751 0.000000 3 C 2.469303 1.473414 0.000000 4 C 2.875138 2.526663 1.487453 0.000000 5 C 2.438028 2.832440 2.526660 1.473415 0.000000 6 C 1.458189 2.438022 2.875130 2.469301 1.346750 7 H 4.044387 2.702379 2.136975 3.486036 4.663419 8 H 1.088687 2.133827 3.470605 3.962349 3.393156 9 H 2.129737 1.090033 2.187300 3.498529 3.922393 10 C 3.674885 2.441671 1.343592 2.485923 3.780424 11 C 4.218188 3.780428 2.485927 1.343594 2.441674 12 H 3.441604 3.922391 3.498527 2.187301 1.090032 13 H 2.183696 3.393154 3.962344 3.470604 2.133825 14 H 4.917808 4.218632 2.769611 2.140318 3.451624 15 H 4.599591 3.451630 2.140329 2.769625 4.218646 16 H 4.877829 4.663411 3.486031 2.136965 2.702362 6 7 8 9 10 6 C 0.000000 7 H 4.877836 0.000000 8 H 2.183695 4.765453 0.000000 9 H 3.441601 2.437945 2.493264 0.000000 10 C 4.218179 1.079500 4.573022 2.637386 0.000000 11 C 3.674886 4.020465 5.304633 4.657925 2.941024 12 H 2.129736 5.612902 4.305029 5.012282 4.657921 13 H 1.088690 5.936414 2.457354 4.305030 5.304627 14 H 4.599579 3.719436 6.001180 4.922313 2.697370 15 H 4.917815 1.800060 5.559716 3.717319 1.079958 16 H 4.044369 5.099874 5.936402 5.612896 4.020464 11 12 13 14 15 11 C 0.000000 12 H 2.637392 0.000000 13 H 4.573023 2.493258 0.000000 14 H 1.079955 3.717322 5.559706 0.000000 15 H 2.697388 4.922330 6.001191 2.077429 0.000000 16 H 1.079498 2.437932 4.765433 1.800080 3.719459 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.848856 -0.729081 0.004237 2 6 0 0.690584 -1.416205 0.006225 3 6 0 -0.620399 -0.743726 -0.000517 4 6 0 -0.620403 0.743726 0.000481 5 6 0 0.690579 1.416208 -0.006286 6 6 0 1.848850 0.729083 -0.004184 7 1 0 -1.762436 -2.549922 -0.008962 8 1 0 2.816150 -1.228642 0.008685 9 1 0 0.675023 -2.506111 0.012263 10 6 0 -1.750441 -1.470489 -0.008231 11 6 0 -1.750449 1.470488 0.008266 12 1 0 0.675019 2.506111 -0.012463 13 1 0 2.816144 1.228651 -0.008566 14 1 0 -2.740264 1.038601 0.014674 15 1 0 -2.740269 -1.038622 -0.014611 16 1 0 -1.762424 2.549920 0.009035 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179381 2.3558093 1.3601287 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6671570547 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 3\EX3_XYLYLENE_OPT.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=898255. 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(RPM6) = 0.872904875017E-01 A.U. after 2 cycles NFock= 1 Conv=0.55D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 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=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=4.75D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.28D-02 Max=4.99D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.20D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.73D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.74D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 43 RMS=2.99D-06 Max=2.06D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 33 RMS=4.99D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 9 RMS=4.91D-08 Max=2.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.75D-09 Max=4.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08633 -1.00941 -0.98690 -0.89955 -0.83293 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50335 -0.48948 -0.48380 Alpha occ. eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39491 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15761 0.17105 0.19249 0.20048 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22226 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138147 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169428 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937887 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937890 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169429 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138147 7 H 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 H 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 C 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 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843597 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853872 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849264 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366011 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366008 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849264 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.853872 0.000000 0.000000 0.000000 14 H 0.000000 0.841794 0.000000 0.000000 15 H 0.000000 0.000000 0.841795 0.000000 16 H 0.000000 0.000000 0.000000 0.843597 Mulliken charges: 1 1 C -0.138147 2 C -0.169428 3 C 0.062113 4 C 0.062110 5 C -0.169429 6 C -0.138147 7 H 0.156403 8 H 0.146128 9 H 0.150736 10 C -0.366011 11 C -0.366008 12 H 0.150736 13 H 0.146128 14 H 0.158206 15 H 0.158205 16 H 0.156403 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007981 2 C -0.018691 3 C 0.062113 4 C 0.062110 5 C -0.018692 6 C 0.007981 10 C -0.051403 11 C -0.051399 APT charges: 1 1 C -0.153138 2 C -0.193720 3 C 0.072241 4 C 0.072235 5 C -0.193721 6 C -0.153136 7 H 0.221132 8 H 0.178364 9 H 0.172883 10 C -0.463331 11 C -0.463325 12 H 0.172883 13 H 0.178363 14 H 0.165546 15 H 0.165547 16 H 0.221131 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025226 2 C -0.020838 3 C 0.072241 4 C 0.072235 5 C -0.020839 6 C 0.025227 10 C -0.076652 11 C -0.076649 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2469 Y= 0.0000 Z= 0.0000 Tot= 0.2469 N-N= 1.866671570547D+02 E-N=-3.231313350762D+02 KE=-2.480823686927D+01 Exact polarizability: 107.317 0.000 101.899 0.000 0.160 13.027 Approx polarizability: 84.766 0.000 65.480 0.000 0.050 8.425 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 --- -0.8706 -0.1736 -0.0136 0.4531 2.1142 2.2627 Low frequencies --- 6.0518 194.4258 337.1150 Diagonal vibrational polarizability: 2.7043491 2.6605951 10.8002719 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 -- 6.0499 194.4258 337.1150 Red. masses -- 3.1294 3.1732 2.5156 Frc consts -- 0.0001 0.0707 0.1684 IR Inten -- 0.0000 0.8177 0.0686 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 0.00 -0.16 0.02 0.00 0.00 2 6 0.00 0.00 0.18 0.00 0.00 0.18 0.03 -0.03 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.15 0.06 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.15 0.06 0.00 0.00 5 6 0.00 0.00 -0.18 0.00 0.00 0.18 0.03 0.03 0.00 6 6 0.00 0.00 -0.12 0.00 0.00 -0.16 0.02 0.00 0.00 7 1 0.00 0.00 -0.25 0.00 0.00 -0.22 -0.36 0.24 0.00 8 1 0.00 0.00 0.24 0.00 0.00 -0.34 0.03 0.01 0.00 9 1 0.00 0.00 0.35 0.00 0.00 0.40 0.02 -0.03 0.00 10 6 0.00 0.00 -0.23 0.00 0.00 -0.13 -0.09 0.23 0.00 11 6 0.00 0.00 0.23 0.00 0.00 -0.13 -0.09 -0.23 0.00 12 1 0.00 0.00 -0.35 0.00 0.00 0.40 0.02 0.03 0.00 13 1 0.00 0.00 -0.24 0.00 0.00 -0.34 0.03 -0.01 0.00 14 1 0.00 0.00 0.41 0.00 0.00 -0.28 0.01 -0.49 0.00 15 1 0.00 0.00 -0.41 0.00 0.00 -0.28 0.01 0.49 0.00 16 1 0.00 0.00 0.25 0.00 0.00 -0.22 -0.36 -0.24 0.00 4 5 6 A A A Frequencies -- 386.2984 410.8976 419.8562 Red. masses -- 2.0942 2.2759 2.9209 Frc consts -- 0.1841 0.2264 0.3034 IR Inten -- 0.0001 9.3080 2.1135 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.00 0.00 0.04 0.00 -0.12 0.00 2 6 0.00 0.00 -0.09 0.01 0.00 -0.11 -0.07 0.02 -0.01 3 6 0.00 0.00 -0.10 0.00 -0.01 0.20 0.02 0.19 0.01 4 6 0.00 0.00 0.10 0.00 -0.01 0.20 -0.02 0.19 0.01 5 6 0.00 0.00 0.09 -0.01 0.00 -0.11 0.07 0.02 -0.01 6 6 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 -0.12 0.00 7 1 0.00 0.00 -0.13 -0.01 0.01 -0.47 0.47 -0.05 -0.01 8 1 0.00 0.00 0.58 0.01 0.01 -0.02 -0.04 -0.18 0.00 9 1 0.00 0.00 -0.10 0.01 -0.01 -0.45 -0.22 0.02 -0.02 10 6 0.00 0.00 0.03 0.00 0.00 -0.06 0.17 -0.04 0.00 11 6 0.00 0.00 -0.03 0.00 0.00 -0.06 -0.17 -0.04 0.00 12 1 0.00 0.00 0.10 -0.01 -0.01 -0.45 0.22 0.02 -0.02 13 1 0.00 0.00 -0.58 -0.01 0.01 -0.02 0.04 -0.18 0.00 14 1 0.00 0.00 -0.30 0.00 0.02 0.13 -0.06 -0.32 0.01 15 1 0.00 0.00 0.30 0.00 0.02 0.13 0.06 -0.32 0.01 16 1 0.00 0.00 0.13 0.01 0.01 -0.47 -0.47 -0.05 -0.01 7 8 9 A A A Frequencies -- 473.5629 553.9478 576.4559 Red. masses -- 4.7259 6.8499 1.0732 Frc consts -- 0.6244 1.2384 0.2101 IR Inten -- 0.4104 0.8625 12.3109 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.12 0.00 0.29 0.02 0.00 0.00 0.00 0.01 2 6 0.18 -0.11 0.00 0.05 0.36 0.00 0.00 0.00 -0.02 3 6 0.19 0.01 -0.01 -0.17 0.02 0.00 0.00 0.00 0.05 4 6 -0.19 0.01 -0.01 -0.17 -0.02 0.00 0.00 0.00 0.05 5 6 -0.18 -0.11 0.00 0.05 -0.36 0.00 0.00 0.00 -0.02 6 6 -0.17 -0.12 0.00 0.29 -0.02 0.00 0.00 0.00 0.01 7 1 -0.13 0.18 0.02 -0.16 -0.02 -0.01 0.00 0.00 0.43 8 1 0.24 0.04 0.00 0.16 -0.20 0.00 0.00 0.00 -0.11 9 1 0.08 -0.11 0.01 0.04 0.33 0.01 0.00 0.00 -0.25 10 6 0.11 0.17 0.00 -0.16 -0.02 0.00 0.00 0.00 -0.01 11 6 -0.11 0.17 0.00 -0.16 0.02 0.00 0.00 0.00 -0.01 12 1 -0.08 -0.11 0.01 0.04 -0.33 -0.01 0.00 0.00 -0.25 13 1 -0.24 0.04 0.00 0.16 0.20 0.00 0.00 0.00 -0.11 14 1 -0.20 0.40 0.00 -0.17 0.03 -0.01 0.00 0.00 -0.48 15 1 0.20 0.40 0.00 -0.17 -0.03 0.01 0.00 0.00 -0.48 16 1 0.13 0.18 0.02 -0.16 0.02 0.01 0.00 0.00 0.43 10 11 12 A A A Frequencies -- 594.9913 707.7330 805.4790 Red. masses -- 1.1190 2.6660 1.2636 Frc consts -- 0.2334 0.7868 0.4830 IR Inten -- 0.0008 0.0009 72.9927 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.05 2 6 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.07 3 6 0.00 0.00 0.03 0.00 0.00 0.26 0.00 0.00 -0.06 4 6 0.00 0.00 -0.03 0.00 0.00 -0.26 0.00 0.00 -0.06 5 6 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.07 6 6 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.05 7 1 0.00 0.00 0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 8 1 0.00 0.00 0.12 0.00 0.00 0.06 0.00 0.00 -0.60 9 1 0.00 0.00 -0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 10 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 12 1 0.00 0.00 0.20 0.00 0.00 0.48 0.00 0.00 -0.32 13 1 0.00 0.00 -0.12 0.00 0.00 -0.06 0.00 0.00 -0.60 14 1 0.00 0.00 0.48 0.00 0.00 -0.08 0.00 0.00 0.16 15 1 0.00 0.00 -0.48 0.00 0.00 0.08 0.00 0.00 0.16 16 1 0.00 0.00 -0.45 0.00 0.00 0.43 0.00 0.00 -0.06 13 14 15 A A A Frequencies -- 817.6124 836.6704 895.7800 Red. masses -- 5.9844 3.4510 1.5249 Frc consts -- 2.3570 1.4233 0.7209 IR Inten -- 1.9658 0.7515 0.0006 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.17 0.00 -0.06 0.02 0.00 0.00 0.00 -0.08 2 6 0.07 0.23 0.00 -0.12 0.16 0.00 0.00 0.00 -0.10 3 6 -0.13 0.01 0.00 0.05 0.16 0.00 0.00 0.00 0.08 4 6 0.13 0.01 0.00 0.05 -0.16 0.00 0.00 0.00 -0.08 5 6 -0.07 0.23 -0.01 -0.12 -0.16 0.00 0.00 0.00 0.10 6 6 -0.31 -0.17 0.00 -0.06 -0.02 0.00 0.00 0.00 0.08 7 1 -0.02 -0.06 0.00 0.49 0.13 0.00 0.00 0.00 -0.06 8 1 0.34 -0.05 0.03 -0.14 -0.11 0.00 0.00 0.00 0.39 9 1 -0.09 0.21 0.02 -0.26 0.15 0.00 0.00 0.00 0.56 10 6 -0.15 -0.06 0.00 0.12 0.15 0.00 0.00 0.00 0.00 11 6 0.15 -0.06 0.00 0.12 -0.15 0.00 0.00 0.00 0.00 12 1 0.09 0.21 0.02 -0.26 -0.15 0.00 0.00 0.00 -0.56 13 1 -0.34 -0.05 0.03 -0.14 0.11 0.00 0.00 0.00 -0.39 14 1 0.22 -0.23 -0.01 0.03 0.11 0.00 0.00 0.00 0.10 15 1 -0.22 -0.23 -0.01 0.03 -0.11 0.00 0.00 0.00 -0.10 16 1 0.02 -0.06 0.00 0.49 -0.13 0.00 0.00 0.00 0.06 16 17 18 A A A Frequencies -- 951.4974 954.1748 958.9144 Red. masses -- 1.5681 1.5647 1.4496 Frc consts -- 0.8364 0.8394 0.7853 IR Inten -- 5.9344 2.6769 0.0359 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 2 6 0.05 -0.08 0.00 0.05 -0.10 0.00 0.00 0.00 -0.11 3 6 -0.03 0.01 0.00 -0.03 0.02 0.00 0.00 0.00 0.02 4 6 -0.03 -0.01 0.00 0.03 0.02 0.00 0.00 0.00 0.02 5 6 0.05 0.08 0.00 -0.05 -0.10 0.00 0.00 0.00 -0.11 6 6 0.04 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 7 1 0.43 0.04 0.00 0.43 0.04 0.00 0.00 0.00 -0.02 8 1 0.08 0.05 0.00 0.08 0.16 -0.01 0.00 0.00 -0.42 9 1 0.05 -0.07 0.00 0.11 -0.08 0.01 0.00 0.00 0.54 10 6 -0.09 0.08 0.00 -0.07 0.08 0.00 0.00 0.00 0.01 11 6 -0.09 -0.08 0.00 0.07 0.08 0.00 0.00 0.00 0.01 12 1 0.05 0.07 0.00 -0.11 -0.08 0.01 0.00 0.00 0.54 13 1 0.08 -0.05 0.00 -0.08 0.16 -0.01 0.00 0.00 -0.42 14 1 -0.27 0.45 0.00 0.25 -0.42 0.00 0.00 0.00 -0.10 15 1 -0.27 -0.45 0.00 -0.25 -0.42 0.00 0.00 0.00 -0.10 16 1 0.43 -0.04 0.00 -0.43 0.04 0.00 0.00 0.00 -0.02 19 20 21 A A A Frequencies -- 983.7658 1029.2087 1036.7978 Red. masses -- 1.6671 1.3926 1.3614 Frc consts -- 0.9506 0.8692 0.8622 IR Inten -- 0.0000 0.0044 187.9377 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.10 0.00 0.00 0.01 0.00 0.00 0.01 3 6 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 4 6 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 -0.04 5 6 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 0.01 6 6 0.00 0.00 0.14 0.00 0.00 0.01 0.00 0.00 -0.01 7 1 0.00 0.00 0.05 0.00 0.00 -0.49 0.00 0.00 -0.49 8 1 0.00 0.00 0.57 0.00 0.00 0.02 0.00 0.00 0.01 9 1 0.00 0.00 -0.37 0.00 0.00 -0.06 0.00 0.00 -0.07 10 6 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 0.12 11 6 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.12 12 1 0.00 0.00 0.37 0.00 0.00 0.06 0.00 0.00 -0.07 13 1 0.00 0.00 -0.57 0.00 0.00 -0.02 0.00 0.00 0.01 14 1 0.00 0.00 -0.07 0.00 0.00 0.49 0.00 0.00 -0.49 15 1 0.00 0.00 0.07 0.00 0.00 -0.49 0.00 0.00 -0.49 16 1 0.00 0.00 -0.05 0.00 0.00 0.49 0.00 0.00 -0.49 22 23 24 A A A Frequencies -- 1099.1347 1163.6171 1194.5546 Red. masses -- 1.8781 1.4190 1.0639 Frc consts -- 1.3368 1.1320 0.8944 IR Inten -- 3.3480 16.1375 3.3855 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.03 0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 3 6 0.01 -0.03 0.00 -0.06 0.08 0.00 -0.02 0.04 0.00 4 6 0.01 0.03 0.00 0.06 0.08 0.00 -0.02 -0.04 0.00 5 6 0.03 -0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 6 6 -0.09 -0.16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.07 0.01 0.00 -0.23 -0.03 0.00 -0.04 0.00 0.00 8 1 0.03 0.34 0.00 0.26 0.50 0.00 0.29 0.56 0.00 9 1 0.58 0.06 0.00 -0.31 -0.05 0.00 -0.30 0.01 0.00 10 6 -0.01 0.02 0.00 0.00 -0.06 0.00 0.01 -0.01 0.00 11 6 -0.01 -0.02 0.00 0.00 -0.06 0.00 0.01 0.01 0.00 12 1 0.58 -0.06 0.00 0.31 -0.05 0.00 -0.30 -0.01 0.00 13 1 0.03 -0.34 0.00 -0.26 0.50 0.00 0.29 -0.56 0.00 14 1 -0.03 0.04 0.00 -0.04 0.08 0.00 0.02 -0.04 0.00 15 1 -0.03 -0.04 0.00 0.04 0.08 0.00 0.02 0.04 0.00 16 1 0.07 -0.01 0.00 0.23 -0.03 0.00 -0.04 0.00 0.00 25 26 27 A A A Frequencies -- 1268.0681 1314.9764 1330.1184 Red. masses -- 1.3564 1.2501 1.1721 Frc consts -- 1.2850 1.2736 1.2218 IR Inten -- 0.0114 7.4002 33.1721 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.01 0.05 0.00 -0.02 0.05 0.00 2 6 -0.01 0.03 0.00 0.07 -0.04 0.00 0.02 0.02 0.00 3 6 0.07 -0.09 0.00 0.00 0.05 0.00 0.06 -0.02 0.00 4 6 -0.07 -0.09 0.00 0.00 0.05 0.00 0.06 0.02 0.00 5 6 0.01 0.03 0.00 -0.07 -0.04 0.00 0.02 -0.02 0.00 6 6 0.00 0.02 0.00 -0.01 0.05 0.00 -0.02 -0.05 0.00 7 1 0.14 0.02 0.00 -0.43 0.01 0.00 -0.44 0.02 0.00 8 1 0.00 0.04 0.00 -0.17 -0.33 0.00 -0.06 -0.04 0.00 9 1 -0.67 0.04 0.00 -0.16 -0.02 0.00 -0.21 0.02 0.00 10 6 -0.01 0.04 0.00 0.01 0.00 0.00 0.02 0.02 0.00 11 6 0.01 0.04 0.00 -0.01 0.00 0.00 0.02 -0.02 0.00 12 1 0.67 0.04 0.00 0.16 -0.02 0.00 -0.21 -0.02 0.00 13 1 0.00 0.04 0.00 0.17 -0.33 0.00 -0.06 0.04 0.00 14 1 0.04 -0.08 0.00 0.14 -0.34 0.00 -0.18 0.46 0.00 15 1 -0.04 -0.08 0.00 -0.14 -0.34 0.00 -0.18 -0.46 0.00 16 1 -0.14 0.02 0.00 0.43 0.01 0.00 -0.44 -0.02 0.00 28 29 30 A A A Frequencies -- 1354.6442 1378.1301 1414.9252 Red. masses -- 1.5154 1.7719 6.0128 Frc consts -- 1.6385 1.9828 7.0924 IR Inten -- 2.0691 4.0715 23.3433 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.00 0.02 -0.12 0.00 0.00 0.21 0.00 2 6 -0.08 0.05 0.00 -0.06 -0.01 0.00 0.19 -0.13 0.00 3 6 0.07 -0.04 0.00 -0.04 0.10 0.00 -0.19 0.31 0.00 4 6 -0.07 -0.04 0.00 -0.04 -0.10 0.00 -0.19 -0.31 0.00 5 6 0.08 0.05 0.00 -0.06 0.01 0.00 0.19 0.13 0.00 6 6 0.03 -0.05 0.00 0.02 0.12 0.00 0.00 -0.21 0.00 7 1 -0.34 0.04 0.00 -0.34 0.04 0.00 -0.23 0.02 0.00 8 1 0.15 0.32 0.00 0.12 0.12 0.00 -0.24 -0.36 0.00 9 1 0.20 0.03 0.00 0.53 -0.03 0.00 -0.08 -0.06 0.00 10 6 0.04 0.05 0.00 0.06 0.02 0.00 0.05 -0.02 0.00 11 6 -0.04 0.05 0.00 0.06 -0.02 0.00 0.05 0.02 0.00 12 1 -0.20 0.03 0.00 0.53 0.03 0.00 -0.08 0.06 0.00 13 1 -0.15 0.32 0.00 0.12 -0.12 0.00 -0.24 0.36 0.00 14 1 0.15 -0.41 0.00 -0.04 0.19 0.00 0.06 -0.12 0.00 15 1 -0.15 -0.41 0.00 -0.04 -0.19 0.00 0.06 0.12 0.00 16 1 0.34 0.04 0.00 -0.34 -0.04 0.00 -0.23 -0.02 0.00 31 32 33 A A A Frequencies -- 1715.7570 1748.5776 1748.6521 Red. masses -- 10.1086 9.7323 9.4675 Frc consts -- 17.5329 17.5322 17.0566 IR Inten -- 0.3037 1.3463 0.8841 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 -0.30 0.00 -0.10 -0.10 0.00 -0.25 -0.15 0.00 2 6 0.40 0.18 0.00 0.07 0.06 0.00 0.22 0.11 0.00 3 6 -0.14 -0.08 0.00 0.35 0.30 0.00 0.33 0.19 0.00 4 6 -0.14 0.08 0.00 0.37 -0.31 0.00 -0.30 0.17 0.00 5 6 0.40 -0.18 0.00 0.08 -0.07 0.00 -0.22 0.11 0.00 6 6 -0.31 0.30 0.00 -0.12 0.11 0.00 0.24 -0.14 0.00 7 1 0.01 0.06 0.00 -0.02 -0.19 0.00 0.03 -0.17 0.00 8 1 -0.22 -0.05 0.00 -0.08 0.00 0.00 -0.05 0.19 0.00 9 1 -0.04 0.16 0.00 0.11 0.07 0.00 0.04 0.11 0.00 10 6 0.07 0.06 0.00 -0.30 -0.20 0.00 -0.29 -0.18 0.00 11 6 0.07 -0.06 0.00 -0.32 0.21 0.00 0.27 -0.16 0.00 12 1 -0.04 -0.16 0.00 0.11 -0.08 0.00 -0.03 0.10 0.00 13 1 -0.22 0.05 0.00 -0.08 -0.01 0.00 0.04 0.19 0.00 14 1 0.03 0.01 0.00 -0.18 -0.10 0.00 0.16 0.09 0.00 15 1 0.03 -0.01 0.00 -0.17 0.09 0.00 -0.17 0.10 0.00 16 1 0.01 -0.06 0.00 -0.02 0.20 0.00 -0.03 -0.16 0.00 34 35 36 A A A Frequencies -- 1766.0095 2726.9627 2727.0313 Red. masses -- 9.7945 1.0956 1.0942 Frc consts -- 17.9977 4.8003 4.7941 IR Inten -- 0.0368 42.8455 37.6397 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.35 -0.14 0.00 0.00 0.01 0.00 0.00 0.01 0.00 3 6 0.30 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.30 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.35 -0.14 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.12 0.00 0.04 0.50 0.00 0.03 0.42 0.00 8 1 0.04 -0.20 0.00 -0.02 0.01 0.00 -0.03 0.01 0.00 9 1 0.10 -0.15 0.00 0.00 -0.07 0.00 0.00 -0.08 0.00 10 6 -0.19 -0.12 0.00 0.04 -0.06 0.00 0.03 -0.05 0.00 11 6 0.19 -0.12 0.00 0.03 0.05 0.00 -0.04 -0.06 0.00 12 1 -0.10 -0.15 0.00 0.00 0.06 0.00 0.00 -0.09 0.00 13 1 -0.04 -0.20 0.00 -0.01 -0.01 0.00 0.03 0.02 0.00 14 1 0.10 0.04 0.00 -0.45 -0.16 0.00 0.53 0.19 0.00 15 1 -0.10 0.04 0.00 -0.54 0.19 0.00 -0.44 0.16 0.00 16 1 -0.02 -0.12 0.00 0.03 -0.42 0.00 -0.04 0.51 0.00 37 38 39 A A A Frequencies -- 2744.9784 2748.5937 2755.6087 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7503 4.7594 4.8020 IR Inten -- 96.4996 39.1556 98.3438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.04 0.02 0.00 2 6 -0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.04 0.00 0.00 0.04 0.00 0.00 0.03 0.00 6 6 0.03 0.01 0.00 -0.03 -0.01 0.00 0.04 0.02 0.00 7 1 0.01 0.06 0.00 0.00 0.03 0.00 0.00 0.01 0.00 8 1 0.40 -0.20 0.00 0.32 -0.16 0.00 0.49 -0.25 0.00 9 1 0.01 0.54 0.00 0.01 0.60 0.00 -0.01 -0.44 0.00 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.54 0.00 0.01 -0.60 0.00 0.01 -0.44 0.00 13 1 -0.40 -0.20 0.00 0.32 0.16 0.00 -0.49 -0.25 0.00 14 1 0.06 0.02 0.00 -0.06 -0.02 0.00 -0.05 -0.02 0.00 15 1 -0.06 0.02 0.00 -0.06 0.02 0.00 0.05 -0.02 0.00 16 1 -0.01 0.06 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 2764.4269 2781.9094 2788.6771 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8637 4.8076 4.8319 IR Inten -- 190.3923 238.8475 115.3199 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 0.00 0.06 0.00 0.01 0.52 0.00 0.01 0.53 0.00 8 1 0.54 -0.27 0.00 -0.03 0.02 0.00 -0.06 0.03 0.00 9 1 -0.01 -0.35 0.00 0.00 0.02 0.00 0.00 0.07 0.00 10 6 -0.01 0.00 0.00 -0.04 -0.03 0.00 -0.04 -0.03 0.00 11 6 -0.01 0.00 0.00 0.04 -0.03 0.00 -0.04 0.03 0.00 12 1 -0.01 0.35 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 13 1 0.54 0.27 0.00 0.03 0.02 0.00 -0.06 -0.03 0.00 14 1 0.07 0.03 0.00 -0.43 -0.19 0.00 0.42 0.18 0.00 15 1 0.07 -0.03 0.00 0.43 -0.19 0.00 0.42 -0.18 0.00 16 1 0.00 -0.06 0.00 -0.01 0.52 0.00 0.01 -0.53 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 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: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 560.83776 766.081211326.89000 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00004 Z 0.00000 0.00004 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15444 0.11306 0.06528 Rotational constants (GHZ): 3.21794 2.35581 1.36013 Zero-point vibrational energy 325782.5 (Joules/Mol) 77.86390 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 8.70 279.74 485.03 555.80 591.19 (Kelvin) 604.08 681.35 797.01 829.39 856.06 1018.27 1158.90 1176.36 1203.78 1288.83 1368.99 1372.84 1379.66 1415.42 1480.80 1491.72 1581.41 1674.18 1718.70 1824.46 1891.96 1913.74 1949.03 1982.82 2035.76 2468.59 2515.81 2515.92 2540.89 3923.49 3923.58 3949.41 3954.61 3964.70 3977.39 4002.54 4012.28 Zero-point correction= 0.124084 (Hartree/Particle) Thermal correction to Energy= 0.131217 Thermal correction to Enthalpy= 0.132161 Thermal correction to Gibbs Free Energy= 0.090796 Sum of electronic and zero-point Energies= 0.211375 Sum of electronic and thermal Energies= 0.218508 Sum of electronic and thermal Enthalpies= 0.219452 Sum of electronic and thermal Free Energies= 0.178086 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.340 27.505 87.061 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.563 21.544 19.389 Vibration 1 0.593 1.987 9.010 Vibration 2 0.635 1.848 2.185 Vibration 3 0.718 1.601 1.226 Vibration 4 0.755 1.499 1.014 Vibration 5 0.775 1.447 0.923 Vibration 6 0.783 1.427 0.892 Vibration 7 0.830 1.309 0.728 Vibration 8 0.909 1.131 0.536 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.172540D-41 -41.763110 -96.163114 Total V=0 0.204858D+16 15.311454 35.255926 Vib (Bot) 0.152994D-54 -54.815327 -126.216955 Vib (Bot) 1 0.342514D+02 1.534679 3.533729 Vib (Bot) 2 0.102772D+01 0.011874 0.027340 Vib (Bot) 3 0.551807D+00 -0.258212 -0.594556 Vib (Bot) 4 0.465975D+00 -0.331638 -0.763624 Vib (Bot) 5 0.430286D+00 -0.366243 -0.843306 Vib (Bot) 6 0.418259D+00 -0.378555 -0.871654 Vib (Bot) 7 0.355111D+00 -0.449636 -1.035326 Vib (Bot) 8 0.282224D+00 -0.549406 -1.265055 Vib (Bot) 9 0.265281D+00 -0.576294 -1.326966 Vib (Bot) 10 0.252253D+00 -0.598163 -1.377322 Vib (V=0) 0.181651D+03 2.259237 5.202085 Vib (V=0) 1 0.347551D+02 1.541018 3.548326 Vib (V=0) 2 0.164289D+01 0.215609 0.496459 Vib (V=0) 3 0.124464D+01 0.095044 0.218848 Vib (V=0) 4 0.118347D+01 0.073158 0.168452 Vib (V=0) 5 0.115966D+01 0.064329 0.148123 Vib (V=0) 6 0.115187D+01 0.061405 0.141391 Vib (V=0) 7 0.111327D+01 0.046602 0.107304 Vib (V=0) 8 0.107415D+01 0.031066 0.071531 Vib (V=0) 9 0.106602D+01 0.027764 0.063928 Vib (V=0) 10 0.106003D+01 0.025317 0.058296 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270284D+06 5.431820 12.507228 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000998 0.000002165 0.000000442 2 6 -0.000002698 -0.000004123 0.000000214 3 6 0.000003732 -0.000000920 0.000002857 4 6 0.000002288 0.000004777 0.000000503 5 6 -0.000002838 0.000000322 -0.000001641 6 6 -0.000000536 -0.000000557 -0.000001222 7 1 -0.000000996 -0.000000293 -0.000000744 8 1 -0.000000222 -0.000000261 0.000000952 9 1 0.000000417 0.000000377 -0.000001876 10 6 0.000000532 0.000003105 0.000000282 11 6 -0.000001648 -0.000006365 0.000000523 12 1 0.000000505 -0.000000479 -0.000001092 13 1 0.000000760 0.000000259 0.000001015 14 1 0.000000563 0.000001025 -0.000000232 15 1 -0.000001359 0.000000179 -0.000000886 16 1 0.000000502 0.000000790 0.000000906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006365 RMS 0.000001846 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003808 RMS 0.000001252 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00002 0.00749 0.00976 0.01696 0.01841 Eigenvalues --- 0.02030 0.02121 0.02310 0.02338 0.02894 Eigenvalues --- 0.03045 0.04437 0.04448 0.08569 0.08590 Eigenvalues --- 0.10410 0.10592 0.10775 0.10935 0.11210 Eigenvalues --- 0.11225 0.14609 0.14737 0.15350 0.16555 Eigenvalues --- 0.18514 0.26235 0.26377 0.26901 0.26946 Eigenvalues --- 0.27528 0.27962 0.28032 0.28087 0.37883 Eigenvalues --- 0.38725 0.39902 0.42609 0.66343 0.71790 Eigenvalues --- 0.75015 0.76601 Angle between quadratic step and forces= 87.30 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00608223 RMS(Int)= 0.00000845 Iteration 2 RMS(Cart)= 0.00001463 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R2 2.75558 0.00000 0.00000 -0.00001 -0.00001 2.75557 R3 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R4 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R5 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R6 2.81088 0.00000 0.00000 0.00001 0.00001 2.81088 R7 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R8 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R9 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R10 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R11 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R12 2.05733 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R14 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R15 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R16 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 A1 2.10622 0.00000 0.00000 0.00001 0.00001 2.10623 A2 2.12943 0.00000 0.00000 -0.00001 -0.00001 2.12942 A3 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A4 2.13219 0.00000 0.00000 0.00001 0.00000 2.13219 A5 2.12050 0.00000 0.00000 -0.00001 -0.00001 2.12049 A6 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A7 2.04475 0.00000 0.00000 0.00002 0.00001 2.04476 A8 2.09612 0.00000 0.00000 -0.00001 0.00000 2.09612 A9 2.14232 0.00000 0.00000 -0.00001 -0.00001 2.14231 A10 2.04475 0.00000 0.00000 0.00002 0.00002 2.04476 A11 2.14232 0.00000 0.00000 -0.00002 -0.00001 2.14231 A12 2.09612 0.00000 0.00000 -0.00001 0.00000 2.09612 A13 2.13219 0.00000 0.00000 0.00001 0.00001 2.13219 A14 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A15 2.12050 0.00000 0.00000 -0.00001 -0.00001 2.12049 A16 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A17 2.04753 0.00000 0.00000 0.00000 0.00000 2.04754 A18 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A19 2.15343 0.00000 0.00000 -0.00001 -0.00001 2.15342 A20 2.15867 0.00000 0.00000 -0.00001 -0.00001 2.15867 A21 1.97108 0.00000 0.00000 0.00002 0.00002 1.97110 A22 2.15865 0.00000 0.00000 0.00001 0.00001 2.15867 A23 2.15341 0.00000 0.00000 0.00001 0.00001 2.15342 A24 1.97112 0.00000 0.00000 -0.00002 -0.00002 1.97110 D1 0.00049 0.00000 0.00000 -0.00036 -0.00036 0.00014 D2 3.14135 0.00000 0.00000 0.00021 0.00021 3.14155 D3 -3.14100 0.00000 0.00000 -0.00044 -0.00044 -3.14144 D4 -0.00015 0.00000 0.00000 0.00013 0.00013 -0.00002 D5 0.00332 0.00000 0.00000 -0.00252 -0.00252 0.00080 D6 -3.13834 0.00000 0.00000 -0.00248 -0.00248 -3.14082 D7 -3.13837 0.00000 0.00000 -0.00245 -0.00245 -3.14082 D8 0.00316 0.00000 0.00000 -0.00240 -0.00240 0.00076 D9 -0.00772 0.00000 0.00000 0.00585 0.00585 -0.00188 D10 3.13299 0.00000 0.00000 0.00651 0.00651 3.13950 D11 3.13458 0.00000 0.00000 0.00531 0.00531 3.13988 D12 -0.00790 0.00000 0.00000 0.00597 0.00597 -0.00193 D13 0.01099 0.00000 0.00000 -0.00834 -0.00834 0.00265 D14 -3.12965 0.00000 0.00000 -0.00907 -0.00907 -3.13872 D15 -3.12969 0.00000 0.00000 -0.00903 -0.00903 -3.13872 D16 0.01285 0.00000 0.00000 -0.00975 -0.00975 0.00310 D17 0.00101 0.00000 0.00000 -0.00076 -0.00076 0.00025 D18 -3.14028 0.00000 0.00000 -0.00099 -0.00099 -3.14127 D19 -3.14152 0.00000 0.00000 -0.00006 -0.00006 -3.14158 D20 0.00038 0.00000 0.00000 -0.00029 -0.00029 0.00009 D21 -0.00784 0.00000 0.00000 0.00597 0.00597 -0.00188 D22 3.13443 0.00000 0.00000 0.00545 0.00545 3.13988 D23 3.13282 0.00000 0.00000 0.00667 0.00667 3.13950 D24 -0.00808 0.00000 0.00000 0.00616 0.00616 -0.00193 D25 0.00034 0.00000 0.00000 -0.00025 -0.00025 0.00009 D26 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D27 -3.14027 0.00000 0.00000 -0.00100 -0.00100 -3.14127 D28 0.00101 0.00000 0.00000 -0.00077 -0.00077 0.00025 D29 0.00062 0.00000 0.00000 -0.00048 -0.00048 0.00014 D30 -3.14091 0.00000 0.00000 -0.00053 -0.00053 -3.14144 D31 3.14149 0.00000 0.00000 0.00006 0.00006 3.14155 D32 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.017416 0.001800 NO RMS Displacement 0.006082 0.001200 NO Predicted change in Energy=-6.361076D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4582 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,9) 1.09 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4875 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3436 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4734 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3436 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R11 R(5,12) 1.09 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0887 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0795 -DE/DX = 0.0 ! ! R14 R(10,15) 1.08 -DE/DX = 0.0 ! ! R15 R(11,14) 1.08 -DE/DX = 0.0 ! ! R16 R(11,16) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6775 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.0073 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.3152 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1655 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.4957 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.3388 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1555 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.0987 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.7458 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1553 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.7459 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.0987 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1653 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.339 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.4957 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.678 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.3151 -DE/DX = 0.0 ! ! A18 A(5,6,13) 122.0069 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.3825 -DE/DX = 0.0 ! ! A20 A(3,10,15) 123.6829 -DE/DX = 0.0 ! ! A21 A(7,10,15) 112.9346 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.6818 -DE/DX = 0.0 ! ! A23 A(4,11,16) 123.3814 -DE/DX = 0.0 ! ! A24 A(14,11,16) 112.9368 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0284 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9858 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.966 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0085 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1902 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.8134 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.8151 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.1813 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.4425 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.507 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.598 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -0.4526 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.6298 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -179.3157 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.3182 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.7364 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 0.0579 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -179.9248 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -179.9956 -DE/DX = 0.0 ! ! D20 D(4,3,10,15) 0.0217 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.4493 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 179.5898 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 179.4976 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -0.4632 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) 0.0195 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) -179.9979 -DE/DX = 0.0 ! ! D27 D(5,4,11,14) -179.9244 -DE/DX = 0.0 ! ! D28 D(5,4,11,16) 0.0581 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.0355 -DE/DX = 0.0 ! ! D30 D(4,5,6,13) -179.9608 -DE/DX = 0.0 ! ! D31 D(12,5,6,1) 179.9943 -DE/DX = 0.0 ! ! D32 D(12,5,6,13) -0.0019 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-112|Freq|RPM6|ZDO|C8H8|SB6014|10-Nov-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||EX3_X YLYLENE_OPT||0,1|C,-0.3077223824,0.5074411409,0.0451226898|C,0.7847555 682,0.3532889515,0.8174349921|C,1.6191133684,1.4944632055,1.2327885583 |C,1.2123821226,2.8426901196,0.7538629837|C,0.00214103,2.9223145285,-0 .0827539644|C,-0.7117347377,1.8302491065,-0.4166862053|H,2.9994827424, 0.3205723411,2.3655832271|H,-0.9227147697,-0.3375621945,-0.2598244321| H,1.0987282083,-0.6291116221,1.1702561735|C,2.6949698457,1.29411205,2. 012295585|C,1.8989607772,3.9580722846,1.053491627|H,-0.2876413001,3.91 73296261,-0.4206007444|H,-1.6052812858,1.8919945496,-1.0355627301|H,2. 7926772373,3.9665536581,1.6597104647|H,3.3449819937,2.0871070514,2.351 3412136|H,1.6131609419,4.9413112033,0.7116195615||Version=EM64W-G09Rev D.01|State=1-A|HF=0.0872905|RMSD=5.526e-010|RMSF=1.846e-006|ZeroPoint= 0.124084|Thermal=0.1312172|Dipole=-0.0757333,-0.0393262,-0.046369|Dipo leDeriv=-0.2720608,-0.0552761,-0.0809926,-0.0607869,0.0024734,-0.06324 26,-0.0793354,-0.0583602,-0.189826,-0.1271062,0.112145,0.035103,0.0805 557,-0.2697159,0.0657909,0.0406096,0.0861145,-0.1843383,0.0344116,0.03 32246,-0.0537258,0.2106166,0.1348783,0.1398428,-0.0791002,0.0193916,0. 0474324,0.1684573,0.0229884,0.0410702,-0.1533848,-0.0955607,-0.0764543 ,0.0655866,0.0456542,0.1438072,-0.1057843,0.0548714,0.056206,0.0850461 ,-0.3028798,0.0727259,0.0518924,0.0500917,-0.1724994,-0.2158248,-0.139 3409,-0.0290475,-0.1333516,-0.0940091,-0.0985889,-0.031115,-0.102689,- 0.1495734,0.1874434,-0.0506887,0.0070312,-0.1337607,0.2681145,-0.10544 28,0.0188902,-0.0471231,0.2078376,0.1952573,0.0588542,0.0174447,0.1407 343,0.18285,0.0933159,0.0057619,0.0371522,0.156985,0.1088108,-0.049718 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File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 10 11:42:09 2017.